Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.24784 -1.35624 0.00026 C -4.87504 -1.35624 0.00026 C -4.1531 -0.13112 0.00026 C -4.87097 1.09274 0.00063 C -6.29239 1.06337 0.00079 C -6.9639 -0.13461 0.0005 H -2.40608 -0.64438 -0.86281 H -6.80857 -2.30259 0.00018 H -4.31025 -2.30057 0.00004 C -2.73138 -0.10158 0. C -4.14822 2.31747 0.00075 H -6.83963 2.01783 0.00087 H -8.06353 -0.16097 0.0006 H -4.46197 2.86702 0.86357 O -2.77536 2.31754 0.00048 S -2.05935 1.09564 0.00002 O -1.22614 1.89521 1.2064 H -4.46232 2.86738 -0.86171 H -2.40575 -0.64459 0.86256 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(10,16) 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(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(16,17) 1.67 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(3,10,16) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(16,10,19) 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(11,15,16) 120.3669 estimate D2E/DX2 ! ! A32 A(10,16,15) 120.3239 estimate D2E/DX2 ! ! A33 A(10,16,17) 131.4317 estimate D2E/DX2 ! ! A34 A(15,16,17) 80.731 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(2,3,10,16) -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(4,3,10,16) -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(3,10,16,15) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 105.5157 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -131.9865 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,16,17) -16.9822 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -0.0078 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -132.9526 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 -6.247843 -1.356244 0.000263 2 6 0 -4.875042 -1.356244 0.000263 3 6 0 -4.153104 -0.131123 0.000263 4 6 0 -4.870974 1.092743 0.000633 5 6 0 -6.292390 1.063370 0.000787 6 6 0 -6.963895 -0.134605 0.000497 7 1 0 -2.406077 -0.644381 -0.862813 8 1 0 -6.808574 -2.302590 0.000183 9 1 0 -4.310253 -2.300566 0.000035 10 6 0 -2.731377 -0.101580 0.000000 11 6 0 -4.148224 2.317469 0.000748 12 1 0 -6.839631 2.017826 0.000869 13 1 0 -8.063532 -0.160972 0.000599 14 1 0 -4.461973 2.867017 0.863568 15 8 0 -2.775363 2.317537 0.000475 16 16 0 -2.059351 1.095645 0.000016 17 8 0 -1.226143 1.895208 1.206400 18 1 0 -4.462316 2.867381 -0.861715 19 1 0 -2.405753 -0.644586 0.862563 --------------------------------------------------------------------- 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 S 4.853373 3.733614 2.426677 2.811625 4.233162 17 O 6.102801 5.034002 3.758708 3.922068 5.273738 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 4.001780 4.420070 5.742543 5.241433 3.543061 15 O 4.853535 3.107185 6.132892 4.866494 2.419517 16 S 5.056488 1.972912 5.839788 4.074409 1.372941 17 O 6.204526 3.481868 7.088019 5.345238 2.776382 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 S 2.419968 4.868418 6.134271 3.107422 1.416225 17 O 3.189116 5.742786 7.240975 3.395960 2.008158 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 S 0.000000 17 O 1.670000 0.000000 18 H 3.107390 3.961696 0.000000 19 H 1.972912 2.821393 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 -2.969373 -0.856462 0.131319 2 6 0 -1.735144 -1.447560 0.022400 3 6 0 -0.559562 -0.652729 -0.069064 4 6 0 -0.678960 0.760916 -0.045889 5 6 0 -1.969508 1.346436 0.067860 6 6 0 -3.088106 0.554392 0.154277 7 1 0 0.718367 -1.860402 -1.053372 8 1 0 -3.880219 -1.469107 0.202135 9 1 0 -1.633223 -2.543002 0.003712 10 6 0 0.731330 -1.238228 -0.182952 11 6 0 0.497192 1.555040 -0.137293 12 1 0 -2.051309 2.443470 0.084728 13 1 0 -4.088068 1.004074 0.242361 14 1 0 0.523440 2.178330 0.732029 15 8 0 1.731481 0.963980 -0.246491 16 16 0 1.850051 -0.447082 -0.269662 17 8 0 3.043659 -0.095102 0.844029 18 1 0 0.379019 2.194354 -0.987124 19 1 0 0.862847 -1.876274 0.665871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6348386 0.7362168 0.6016598 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.611302130967 -1.618477824809 0.248157888188 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 -3.278946633274 -2.735491389638 0.042329876219 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 -1.057418132010 -1.233478190671 -0.130512944501 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 -1.283049163116 1.437923784654 -0.086718303104 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 -3.721831103268 2.544396065221 0.128237519667 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 -5.835674557420 1.047649071574 0.291541289041 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 1.357516495841 -3.515650690272 -1.990585219014 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 -7.332551347340 -2.776210772109 0.381980043017 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 -3.086344364017 -4.805577146917 0.007014158397 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 1.382013029696 -2.339911734042 -0.345729610835 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 0.939556282224 2.938600651416 -0.259445492465 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 -3.876412561574 4.617489415035 0.160112927415 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 -7.725328720985 1.897425491101 0.457995434754 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 0.989158528057 4.116448011997 1.383334879909 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 3.272025804708 1.821658888560 -0.465800153419 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.496089245455 -0.844863119186 -0.509587898181 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 5.751681988820 -0.179716564824 1.594984309175 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.716242321957 4.146728537957 -1.865393829835 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 1.630543821382 -3.545644131935 1.258313396949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5964715252 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) = 0.209555329865 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 1.0060 ********************************************************************** 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 -- -1.30921 -1.15555 -1.12213 -1.05289 -0.98921 Alpha occ. eigenvalues -- -0.92383 -0.89711 -0.82666 -0.80863 -0.70525 Alpha occ. eigenvalues -- -0.68935 -0.66750 -0.65423 -0.60425 -0.60262 Alpha occ. eigenvalues -- -0.57986 -0.55820 -0.55192 -0.51822 -0.50690 Alpha occ. eigenvalues -- -0.48208 -0.46998 -0.44920 -0.44193 -0.38357 Alpha occ. eigenvalues -- -0.36463 -0.34812 -0.32686 -0.27009 Alpha virt. eigenvalues -- -0.01967 -0.01491 0.02448 0.03141 0.06713 Alpha virt. eigenvalues -- 0.07236 0.10250 0.11323 0.13661 0.14066 Alpha virt. eigenvalues -- 0.14647 0.14794 0.15061 0.15486 0.16720 Alpha virt. eigenvalues -- 0.17866 0.18333 0.18664 0.18736 0.19894 Alpha virt. eigenvalues -- 0.19998 0.20353 0.21155 0.28223 0.29419 Alpha virt. eigenvalues -- 0.30868 0.32333 0.33634 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.30921 -1.15555 -1.12213 -1.05289 -0.98921 1 1 C 1S 0.00447 -0.12173 0.27996 -0.36651 -0.14833 2 1PX 0.00982 -0.05776 0.08579 -0.05819 -0.10985 3 1PY 0.00166 -0.01680 0.06785 -0.04910 0.15060 4 1PZ -0.00076 0.00475 -0.00681 0.00450 0.01095 5 2 C 1S 0.04038 -0.20440 0.24087 -0.24887 -0.41150 6 1PX 0.03850 -0.05697 -0.03898 0.10982 -0.03809 7 1PY 0.01480 -0.05591 0.11170 -0.05756 -0.00863 8 1PZ -0.00281 0.00436 0.00378 -0.01018 0.00454 9 3 C 1S 0.20465 -0.32600 0.20520 0.05008 -0.27181 10 1PX 0.11425 -0.03960 -0.14520 0.13963 0.07292 11 1PY 0.01166 0.05387 0.11660 0.08216 0.15176 12 1PZ -0.00774 0.00380 0.01135 -0.01379 0.00041 13 4 C 1S 0.13701 -0.12376 0.40883 0.25654 0.16480 14 1PX 0.07996 0.05771 -0.04795 0.17556 -0.11905 15 1PY -0.04309 0.09339 0.01570 0.09492 0.15683 16 1PZ -0.00657 -0.00395 0.00253 -0.01615 0.01408 17 5 C 1S 0.01551 -0.10393 0.35609 -0.06411 0.42233 18 1PX 0.02005 -0.00414 0.04206 0.15412 -0.02420 19 1PY -0.01070 0.05379 -0.10778 0.08019 -0.01423 20 1PZ -0.00169 0.00093 -0.00506 -0.01255 0.00210 21 6 C 1S 0.00240 -0.10514 0.30262 -0.30713 0.26485 22 1PX 0.00682 -0.04472 0.11407 -0.03286 0.07810 23 1PY -0.00225 0.02166 -0.03270 0.08509 0.13975 24 1PZ -0.00057 0.00402 -0.01009 0.00362 -0.00527 25 7 H 1S 0.13463 -0.18543 -0.08305 0.04180 -0.02942 26 8 H 1S -0.00070 -0.03092 0.07795 -0.12920 -0.06268 27 9 H 1S 0.01711 -0.07388 0.05667 -0.07953 -0.18253 28 10 C 1S 0.39453 -0.42554 -0.19533 0.09898 -0.02396 29 1PX 0.06527 0.03156 -0.11630 -0.05188 0.20092 30 1PY 0.12577 0.00555 0.01497 0.01183 0.03549 31 1PZ 0.00771 -0.00411 0.00017 -0.00857 0.00674 32 11 C 1S 0.18373 0.14718 0.31724 0.43086 -0.01923 33 1PX 0.07089 0.16170 -0.04046 -0.08123 -0.16629 34 1PY -0.11865 -0.04190 -0.04373 -0.00811 0.02911 35 1PZ -0.00584 -0.01466 -0.00046 0.00060 0.02202 36 12 H 1S 0.00412 -0.02306 0.11377 0.00640 0.18315 37 13 H 1S -0.00113 -0.02604 0.08498 -0.10703 0.11174 38 14 H 1S 0.05314 0.04997 0.13033 0.18425 0.01070 39 15 O 1S 0.45705 0.56548 0.13979 -0.14870 -0.19454 40 1PX -0.10810 -0.07683 -0.12081 -0.19661 0.10046 41 1PY -0.19689 -0.04911 0.09615 0.20090 -0.12433 42 1PZ 0.01481 0.00533 0.00187 0.00198 0.01635 43 16 S 1S 0.55388 -0.04322 -0.21611 -0.17850 0.23596 44 1PX -0.19190 0.12755 0.02676 -0.11122 0.04751 45 1PY 0.11842 0.31377 0.09817 -0.12626 -0.04263 46 1PZ 0.07490 -0.00290 -0.03846 -0.05087 0.07729 47 1D 0 -0.04896 -0.00634 0.01075 0.01176 -0.00245 48 1D+1 0.00409 0.00398 -0.00396 -0.01021 0.01119 49 1D-1 -0.00176 0.00391 0.00171 -0.00206 0.00159 50 1D+2 -0.02368 -0.05448 -0.00476 0.03451 0.00668 51 1D-2 0.01942 -0.04613 -0.03397 -0.00643 0.02268 52 17 O 1S 0.06852 0.05151 -0.05589 -0.15207 0.17992 53 1PX -0.08062 -0.01752 0.04100 0.06944 -0.07563 54 1PY -0.01037 0.02116 0.01689 0.00085 -0.02500 55 1PZ -0.05256 -0.02449 0.03274 0.06934 -0.06447 56 18 H 1S 0.05240 0.05069 0.13377 0.19025 0.00484 57 19 H 1S 0.14356 -0.18738 -0.09101 0.03061 -0.01044 6 7 8 9 10 O O O O O Eigenvalues -- -0.92383 -0.89711 -0.82666 -0.80863 -0.70525 1 1 C 1S -0.24915 0.32149 -0.22204 0.04257 0.14618 2 1PX 0.11469 0.01030 0.06205 -0.17891 0.01387 3 1PY -0.10474 -0.11569 0.01641 0.24601 -0.03144 4 1PZ -0.00994 -0.00119 -0.00352 0.01834 0.00043 5 2 C 1S 0.12720 0.15365 0.12901 -0.29455 -0.18060 6 1PX 0.14876 -0.21785 0.19145 0.09889 -0.18403 7 1PY 0.04201 -0.03411 -0.07251 0.13605 0.15187 8 1PZ -0.01029 0.02131 -0.01222 -0.00345 0.02186 9 3 C 1S 0.28472 -0.21456 0.05685 0.25390 -0.08348 10 1PX -0.12817 -0.04158 -0.02775 0.13850 -0.00617 11 1PY 0.10693 0.00717 -0.27658 0.14891 0.18985 12 1PZ 0.01954 0.01745 0.01654 0.00181 0.01579 13 4 C 1S 0.29199 0.01282 -0.22476 0.02899 0.13944 14 1PX -0.06727 0.15506 -0.07348 0.18317 -0.26449 15 1PY -0.11783 0.16086 0.07274 -0.27161 -0.08635 16 1PZ 0.00931 -0.00335 0.01785 -0.00970 0.02999 17 5 C 1S 0.01692 -0.21969 0.18390 -0.29407 0.08933 18 1PX 0.19995 0.09816 -0.15238 -0.12993 0.23532 19 1PY -0.00908 0.03753 0.06912 -0.13753 -0.12359 20 1PZ -0.01569 -0.00570 0.01616 0.01230 -0.01795 21 6 C 1S -0.33942 -0.10858 0.08728 0.26203 -0.20845 22 1PX 0.07402 -0.07726 0.05118 -0.15855 0.19327 23 1PY 0.05827 -0.18446 0.20010 -0.12860 -0.17522 24 1PZ -0.00513 0.00546 -0.00151 0.01283 -0.01624 25 7 H 1S -0.12175 -0.04184 0.08929 -0.06627 0.11218 26 8 H 1S -0.13197 0.17333 -0.13272 0.02649 0.07035 27 9 H 1S 0.03930 0.07741 0.11090 -0.20594 -0.18647 28 10 C 1S -0.19732 -0.05771 0.11647 -0.01503 0.13883 29 1PX -0.11497 0.17825 -0.13441 -0.19665 0.13728 30 1PY 0.07652 -0.00498 -0.19535 0.10488 -0.18351 31 1PZ 0.04021 0.03977 0.06471 0.05489 0.02429 32 11 C 1S -0.16488 0.30025 0.10175 0.00808 -0.16117 33 1PX -0.17527 -0.11732 0.19371 0.05590 0.22532 34 1PY -0.05719 0.08638 0.12923 -0.09095 -0.07891 35 1PZ 0.02887 0.02961 0.00797 0.01337 -0.00582 36 12 H 1S -0.00797 -0.07945 0.12977 -0.20454 -0.04672 37 13 H 1S -0.17549 -0.04974 0.05876 0.16986 -0.25055 38 14 H 1S -0.07788 0.17007 0.09614 -0.02390 -0.10282 39 15 O 1S -0.07313 -0.25240 0.12214 -0.05787 0.21707 40 1PX 0.19190 -0.03668 -0.05009 -0.06826 -0.06332 41 1PY -0.20412 0.03157 0.26248 0.07723 0.30478 42 1PZ 0.02416 0.06353 0.06503 0.05030 0.02149 43 16 S 1S 0.06616 0.18591 -0.13061 -0.12003 -0.13889 44 1PX 0.17751 0.11231 0.14772 0.04849 -0.00116 45 1PY 0.16135 -0.08905 -0.05413 0.03194 -0.17000 46 1PZ 0.09574 0.15199 0.12841 0.08768 0.03668 47 1D 0 0.00675 0.01725 0.02131 0.01586 0.00220 48 1D+1 0.01734 0.02122 0.01743 0.00912 -0.00113 49 1D-1 0.00752 0.00680 0.00734 0.00669 -0.00308 50 1D+2 -0.00683 0.03344 0.02160 0.03868 0.00784 51 1D-2 -0.01067 0.01470 0.00709 -0.01581 0.02659 52 17 O 1S 0.33959 0.42699 0.49744 0.33610 0.18572 53 1PX -0.08687 -0.10273 -0.03252 -0.01509 0.05013 54 1PY -0.00066 -0.05100 -0.03168 -0.00713 -0.03171 55 1PZ -0.08608 -0.07979 -0.02192 -0.00222 0.05641 56 18 H 1S -0.09031 0.15600 0.07707 -0.04103 -0.11796 57 19 H 1S -0.09436 0.00707 0.14511 -0.03037 0.15005 11 12 13 14 15 O O O O O Eigenvalues -- -0.68935 -0.66750 -0.65423 -0.60425 -0.60262 1 1 C 1S -0.17014 0.05693 -0.04814 0.01920 0.15041 2 1PX 0.27271 -0.09187 0.03394 0.03215 0.00247 3 1PY 0.08028 -0.09641 0.29401 0.00307 -0.01578 4 1PZ -0.01345 0.04737 0.01021 -0.01670 -0.00254 5 2 C 1S 0.12830 -0.02231 -0.04238 -0.01539 -0.12336 6 1PX 0.03307 -0.03847 0.20505 -0.03136 -0.03986 7 1PY 0.13441 -0.08911 0.19086 0.04600 0.27636 8 1PZ 0.01846 0.09043 0.00582 -0.04503 0.00589 9 3 C 1S -0.00849 0.00814 0.00638 0.00784 0.17087 10 1PX -0.25207 0.13918 -0.20820 0.01810 0.14330 11 1PY 0.12410 -0.01536 -0.13159 -0.01267 -0.12262 12 1PZ 0.07567 0.21151 0.06765 -0.10561 -0.01206 13 4 C 1S -0.10580 0.01971 0.01862 -0.04144 -0.25674 14 1PX -0.01988 0.03638 -0.09728 0.00591 -0.12102 15 1PY -0.19985 0.03120 0.10622 -0.00407 -0.03340 16 1PZ 0.03956 0.18343 0.05366 0.13803 -0.02049 17 5 C 1S -0.05652 0.06308 -0.15640 0.01642 0.11949 18 1PX -0.17074 0.02578 0.14592 -0.01819 -0.04285 19 1PY -0.16341 0.10288 -0.19377 0.00342 0.16967 20 1PZ 0.02736 0.07129 0.00425 0.06407 -0.00953 21 6 C 1S 0.04752 -0.03322 0.06686 -0.01803 -0.14411 22 1PX 0.14919 -0.04250 -0.00747 0.06068 0.19056 23 1PY 0.09199 0.02879 -0.22351 -0.01259 -0.10218 24 1PZ -0.00479 0.04003 0.00789 0.01776 -0.02375 25 7 H 1S -0.19860 -0.25471 0.06806 0.23911 -0.16437 26 8 H 1S -0.25070 0.11227 -0.14698 -0.01040 0.08090 27 9 H 1S -0.02513 0.04223 -0.12667 -0.04137 -0.26089 28 10 C 1S -0.15158 0.01359 0.02106 0.01223 0.01231 29 1PX 0.34588 -0.08116 0.05193 -0.06809 -0.21127 30 1PY 0.20262 0.02556 -0.30253 0.04400 0.35124 31 1PZ 0.11549 0.51023 0.10141 -0.48648 0.06648 32 11 C 1S 0.05663 -0.04869 0.09754 0.01375 0.03764 33 1PX 0.23378 0.00637 -0.12977 0.06060 0.09421 34 1PY -0.00104 -0.07344 0.27638 0.03135 0.36215 35 1PZ 0.04585 0.32432 0.08887 0.51012 -0.09133 36 12 H 1S -0.12104 0.09394 -0.20215 0.01291 0.18423 37 13 H 1S -0.04070 0.01889 -0.02239 -0.04932 -0.22138 38 14 H 1S 0.05020 0.11101 0.19231 0.29022 0.11808 39 15 O 1S -0.14089 0.02035 0.10189 -0.01904 -0.05756 40 1PX -0.25610 0.00940 0.31725 0.02474 0.11038 41 1PY 0.14654 -0.02097 -0.05321 -0.00746 0.04213 42 1PZ 0.10557 0.34263 0.04702 0.38401 -0.05880 43 16 S 1S 0.20188 -0.10024 0.05067 0.00677 0.08027 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0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84161 37 13 H 1S 0.00000 0.84459 38 14 H 1S 0.00000 0.00000 0.82826 39 15 O 1S 0.00000 0.00000 0.00000 1.77813 40 1PX 0.00000 0.00000 0.00000 0.00000 1.36941 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 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42772 42 1PZ 0.00000 1.84864 43 16 S 1S 0.00000 0.00000 1.76078 44 1PX 0.00000 0.00000 0.00000 0.84194 45 1PY 0.00000 0.00000 0.00000 0.00000 0.74542 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.05559 47 1D 0 0.00000 0.07540 48 1D+1 0.00000 0.00000 0.05320 49 1D-1 0.00000 0.00000 0.00000 0.05320 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.09105 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.11145 52 17 O 1S 0.00000 1.95148 53 1PX 0.00000 0.00000 1.44753 54 1PY 0.00000 0.00000 0.00000 1.71557 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.68431 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 0.84219 57 19 H 1S 0.00000 0.73186 Gross orbital populations: 1 1 1 C 1S 1.10565 2 1PX 1.03358 3 1PY 1.00170 4 1PZ 0.98767 5 2 C 1S 1.10818 6 1PX 0.97838 7 1PY 1.06877 8 1PZ 1.02285 9 3 C 1S 1.06231 10 1PX 0.89685 11 1PY 0.95214 12 1PZ 1.03285 13 4 C 1S 1.09524 14 1PX 0.98362 15 1PY 0.97854 16 1PZ 1.01097 17 5 C 1S 1.10512 18 1PX 0.96261 19 1PY 1.07094 20 1PZ 1.00742 21 6 C 1S 1.10687 22 1PX 1.05093 23 1PY 0.98807 24 1PZ 0.98733 25 7 H 1S 0.72827 26 8 H 1S 0.84592 27 9 H 1S 0.84483 28 10 C 1S 1.08005 29 1PX 1.17004 30 1PY 1.26683 31 1PZ 1.24313 32 11 C 1S 1.05658 33 1PX 0.85899 34 1PY 1.04071 35 1PZ 1.16675 36 12 H 1S 0.84161 37 13 H 1S 0.84459 38 14 H 1S 0.82826 39 15 O 1S 1.77813 40 1PX 1.36941 41 1PY 1.42772 42 1PZ 1.84864 43 16 S 1S 1.76078 44 1PX 0.84194 45 1PY 0.74542 46 1PZ 1.05559 47 1D 0 0.07540 48 1D+1 0.05320 49 1D-1 0.05320 50 1D+2 0.09105 51 1D-2 0.11145 52 17 O 1S 1.95148 53 1PX 1.44753 54 1PY 1.71557 55 1PZ 1.68431 56 18 H 1S 0.84219 57 19 H 1S 0.73186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128602 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178182 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.944150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068367 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146082 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133194 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.728268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845922 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844835 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.760043 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.123029 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844585 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828263 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.423895 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.788027 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.798892 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842186 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.731864 Mulliken charges: 1 1 C -0.128602 2 C -0.178182 3 C 0.055850 4 C -0.068367 5 C -0.146082 6 C -0.133194 7 H 0.271732 8 H 0.154078 9 H 0.155165 10 C -0.760043 11 C -0.123029 12 H 0.158386 13 H 0.155415 14 H 0.171737 15 O -0.423895 16 S 1.211973 17 O -0.798892 18 H 0.157814 19 H 0.268136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025475 2 C -0.023016 3 C 0.055850 4 C -0.068367 5 C 0.012304 6 C 0.022221 10 C -0.220175 11 C 0.206521 15 O -0.423895 16 S 1.211973 17 O -0.798892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9356 Y= -1.6491 Z= -2.5931 Tot= 8.5099 N-N= 3.485964715252D+02 E-N=-6.234278341210D+02 KE=-3.482605663862D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.309209 -1.105169 2 O -1.155549 -1.041047 3 O -1.122133 -1.082041 4 O -1.052887 -0.994953 5 O -0.989211 -0.934437 6 O -0.923829 -0.854364 7 O -0.897111 -0.827582 8 O -0.826660 -0.745584 9 O -0.808627 -0.761171 10 O -0.705253 -0.637450 11 O -0.689354 -0.595801 12 O -0.667502 -0.603697 13 O -0.654231 -0.584054 14 O -0.604249 -0.556856 15 O -0.602620 -0.579140 16 O -0.579856 -0.513402 17 O -0.558200 -0.462186 18 O -0.551923 -0.515039 19 O -0.518219 -0.452481 20 O -0.506898 -0.455175 21 O -0.482082 -0.425419 22 O -0.469977 -0.420945 23 O -0.449203 -0.386869 24 O -0.441926 -0.360165 25 O -0.383565 -0.394951 26 O -0.364635 -0.384899 27 O -0.348121 -0.267182 28 O -0.326856 -0.237561 29 O -0.270087 -0.233409 30 V -0.019672 -0.288893 31 V -0.014906 -0.285212 32 V 0.024481 -0.123912 33 V 0.031412 -0.143384 34 V 0.067131 -0.244201 35 V 0.072362 -0.150488 36 V 0.102505 -0.183310 37 V 0.113232 -0.191941 38 V 0.136615 -0.184030 39 V 0.140656 -0.214584 40 V 0.146467 -0.195436 41 V 0.147944 -0.194086 42 V 0.150608 -0.206286 43 V 0.154860 -0.159950 44 V 0.167203 -0.195254 45 V 0.178660 -0.233439 46 V 0.183327 -0.246051 47 V 0.186645 -0.251669 48 V 0.187360 -0.241550 49 V 0.198937 -0.229816 50 V 0.199981 -0.232670 51 V 0.203531 -0.205873 52 V 0.211548 -0.243515 53 V 0.282226 -0.116648 54 V 0.294186 -0.119520 55 V 0.308680 -0.088552 56 V 0.323327 -0.090670 57 V 0.336344 -0.050761 Total kinetic energy from orbitals=-3.482605663862D+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 -0.017717678 0.000243108 -0.000122792 2 6 0.018309361 0.001235753 -0.000517065 3 6 -0.107163469 -0.007666062 0.001109493 4 6 -0.027266808 -0.082092871 -0.000293673 5 6 0.011487911 0.014492568 -0.000229450 6 6 -0.007773071 -0.015091308 -0.000034767 7 1 0.015164685 -0.036553502 -0.038561883 8 1 0.002460274 0.004053451 0.000096816 9 1 -0.003477634 0.003946001 0.000095816 10 6 -0.148436403 -0.287832511 0.030963787 11 6 -0.041109518 0.063298502 -0.005220295 12 1 0.001840690 -0.004235781 0.000114399 13 1 0.004679456 0.000181406 0.000061898 14 1 -0.003259057 0.022744340 0.025096453 15 8 -0.111355996 0.156159999 -0.028490563 16 16 0.416474616 0.264141455 0.025079460 17 8 -0.012014863 -0.073183431 -0.024631498 18 1 -0.005296287 0.022902250 -0.023739969 19 1 0.014453791 -0.046743367 0.039223833 ------------------------------------------------------------------- Cartesian Forces: Max 0.416474616 RMS 0.086732097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.413538346 RMS 0.054372343 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 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02286 0.02365 Eigenvalues --- 0.04773 0.05361 0.06327 0.07793 0.08098 Eigenvalues --- 0.08349 0.12391 0.12799 0.13054 0.13270 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18826 Eigenvalues --- 0.22000 0.22501 0.23267 0.23991 0.24558 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38152 Eigenvalues --- 0.39757 0.39823 0.40362 0.41528 0.42256 Eigenvalues --- 0.42748 0.48484 0.49241 0.49801 1.07578 Eigenvalues --- 1.34422 RFO step: Lambda=-2.55287079D-01 EMin= 1.80443380D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.04494978 RMS(Int)= 0.00133233 Iteration 2 RMS(Cart)= 0.00124125 RMS(Int)= 0.00042559 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00042559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00814 0.00000 0.00815 0.00821 2.60243 R2 2.67590 -0.01202 0.00000 -0.00757 -0.00747 2.66843 R3 2.07869 -0.00474 0.00000 -0.00469 -0.00469 2.07400 R4 2.68721 -0.00315 0.00000 -0.00333 -0.00336 2.68385 R5 2.07933 -0.00517 0.00000 -0.00512 -0.00512 2.07421 R6 2.68127 0.02442 0.00000 0.00366 0.00295 2.68422 R7 2.68725 0.10036 0.00000 0.08965 0.08961 2.77686 R8 2.68666 -0.00323 0.00000 -0.00484 -0.00491 2.68175 R9 2.68735 0.10263 0.00000 0.07166 0.07108 2.75843 R10 2.59524 0.00948 0.00000 0.00791 0.00794 2.60318 R11 2.07909 -0.00459 0.00000 -0.00454 -0.00454 2.07455 R12 2.07861 -0.00468 0.00000 -0.00463 -0.00463 2.07398 R13 2.02201 0.05425 0.00000 0.05063 0.05063 2.07263 R14 2.59448 0.41354 0.00000 0.15287 0.15344 2.74792 R15 2.02201 0.05974 0.00000 0.05575 0.05575 2.07776 R16 2.02201 0.03287 0.00000 0.03068 0.03068 2.05269 R17 2.59433 0.07348 0.00000 0.05450 0.05454 2.64887 R18 2.02201 0.03246 0.00000 0.03029 0.03029 2.05230 R19 2.67628 0.23149 0.00000 0.10525 0.10585 2.78213 R20 3.15584 -0.05883 0.00000 -0.05277 -0.05277 3.10307 A1 2.10096 -0.00263 0.00000 -0.00245 -0.00245 2.09852 A2 2.10570 0.00126 0.00000 0.00115 0.00115 2.10685 A3 2.07652 0.00137 0.00000 0.00130 0.00130 2.07782 A4 2.10330 0.00619 0.00000 0.00365 0.00353 2.10682 A5 2.10981 -0.00409 0.00000 -0.00323 -0.00317 2.10664 A6 2.07008 -0.00210 0.00000 -0.00042 -0.00036 2.06972 A7 2.07862 -0.00116 0.00000 -0.00135 -0.00130 2.07732 A8 2.12407 -0.02532 0.00000 -0.01370 -0.01321 2.11086 A9 2.08050 0.02648 0.00000 0.01505 0.01451 2.09500 A10 2.08061 -0.01221 0.00000 -0.00244 -0.00215 2.07847 A11 2.07798 0.05283 0.00000 0.01919 0.01811 2.09610 A12 2.12459 -0.04063 0.00000 -0.01675 -0.01597 2.10862 A13 2.10235 0.01027 0.00000 0.00450 0.00430 2.10665 A14 2.07073 -0.00461 0.00000 -0.00150 -0.00140 2.06933 A15 2.11010 -0.00567 0.00000 -0.00300 -0.00290 2.10720 A16 2.10053 -0.00047 0.00000 -0.00191 -0.00194 2.09859 A17 2.07699 0.00031 0.00000 0.00105 0.00107 2.07806 A18 2.10566 0.00016 0.00000 0.00085 0.00087 2.10653 A19 1.86875 -0.00223 0.00000 -0.01330 -0.01374 1.85501 A20 2.10307 -0.01473 0.00000 0.00948 0.01008 2.11315 A21 1.86875 0.00084 0.00000 -0.00718 -0.00731 1.86144 A22 1.86875 0.00987 0.00000 0.00661 0.00654 1.87529 A23 1.87557 -0.00942 0.00000 -0.01378 -0.01386 1.86171 A24 1.86875 0.01522 0.00000 0.01521 0.01493 1.88367 A25 1.86853 0.00293 0.00000 0.01460 0.01442 1.88295 A26 2.10398 0.01045 0.00000 -0.02256 -0.02311 2.08086 A27 1.86853 0.00639 0.00000 0.01947 0.01980 1.88833 A28 1.86853 -0.01028 0.00000 -0.00525 -0.00501 1.86353 A29 1.87543 -0.00323 0.00000 -0.00607 -0.00628 1.86914 A30 1.86853 -0.00758 0.00000 0.00051 0.00077 1.86931 A31 2.10080 0.03320 0.00000 0.05661 0.05762 2.15842 A32 2.10005 -0.10824 0.00000 -0.07777 -0.07725 2.02280 A33 2.29392 -0.05273 0.00000 -0.07403 -0.07337 2.22055 A34 1.40902 0.10521 0.00000 0.10446 0.10236 1.51138 D1 -0.00019 0.00039 0.00000 0.00096 0.00097 0.00078 D2 -3.14154 0.00009 0.00000 0.00025 0.00024 -3.14131 D3 3.14151 0.00037 0.00000 0.00087 0.00088 -3.14079 D4 0.00016 0.00008 0.00000 0.00016 0.00015 0.00031 D5 -0.00005 0.00025 0.00000 0.00059 0.00061 0.00056 D6 -3.14148 0.00000 0.00000 -0.00008 -0.00007 -3.14155 D7 3.14144 0.00026 0.00000 0.00068 0.00069 -3.14106 D8 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 D9 0.00030 -0.00102 0.00000 -0.00241 -0.00245 -0.00215 D10 -3.14138 0.00079 0.00000 0.00180 0.00180 -3.13957 D11 -3.14153 -0.00073 0.00000 -0.00171 -0.00173 3.13992 D12 -0.00002 0.00108 0.00000 0.00250 0.00251 0.00250 D13 -0.00017 0.00102 0.00000 0.00231 0.00236 0.00220 D14 3.14150 0.00113 0.00000 0.00320 0.00323 -3.13845 D15 3.14150 -0.00074 0.00000 -0.00180 -0.00185 3.13966 D16 -0.00001 -0.00064 0.00000 -0.00090 -0.00097 -0.00099 D17 1.00361 -0.00265 0.00000 -0.00633 -0.00620 0.99741 D18 -3.14158 -0.00195 0.00000 -0.00211 -0.00211 3.13949 D19 -1.00359 0.00886 0.00000 0.01942 0.01948 -0.98411 D20 -2.13806 -0.00084 0.00000 -0.00211 -0.00191 -2.13997 D21 -0.00007 -0.00014 0.00000 0.00211 0.00218 0.00211 D22 2.13792 0.01068 0.00000 0.02363 0.02377 2.16169 D23 -0.00007 -0.00041 0.00000 -0.00080 -0.00084 -0.00091 D24 -3.14138 -0.00029 0.00000 -0.00046 -0.00049 3.14131 D25 3.14145 -0.00051 0.00000 -0.00172 -0.00172 3.13973 D26 0.00014 -0.00039 0.00000 -0.00138 -0.00137 -0.00123 D27 -2.13815 0.00162 0.00000 0.00607 0.00636 -2.13179 D28 0.00003 -0.00218 0.00000 -0.00477 -0.00479 -0.00477 D29 2.13820 0.00085 0.00000 -0.00334 -0.00341 2.13480 D30 1.00352 0.00173 0.00000 0.00699 0.00725 1.01076 D31 -3.14149 -0.00207 0.00000 -0.00385 -0.00390 3.13779 D32 -1.00331 0.00095 0.00000 -0.00242 -0.00252 -1.00583 D33 0.00018 -0.00023 0.00000 -0.00066 -0.00066 -0.00048 D34 -3.14158 0.00002 0.00000 0.00002 0.00003 -3.14154 D35 3.14149 -0.00036 0.00000 -0.00101 -0.00102 3.14047 D36 -0.00027 -0.00011 0.00000 -0.00032 -0.00033 -0.00060 D37 0.00015 0.00363 0.00000 0.00223 0.00215 0.00230 D38 1.84160 0.00852 0.00000 0.02062 0.02156 1.86316 D39 2.13814 -0.00150 0.00000 -0.00315 -0.00343 2.13471 D40 -2.30360 0.00339 0.00000 0.01524 0.01598 -2.28762 D41 -2.13784 -0.00025 0.00000 -0.00851 -0.00896 -2.14680 D42 -0.29639 0.00464 0.00000 0.00989 0.01045 -0.28594 D43 0.00005 0.00572 0.00000 0.00920 0.00972 0.00976 D44 2.13823 0.00827 0.00000 0.00791 0.00821 2.14644 D45 -2.13813 -0.00404 0.00000 -0.00136 -0.00104 -2.13917 D46 -0.00014 -0.00648 0.00000 -0.00797 -0.00829 -0.00842 D47 -2.32046 0.02361 0.00000 0.03844 0.04043 -2.28003 Item Value Threshold Converged? Maximum Force 0.413538 0.000450 NO RMS Force 0.054372 0.000300 NO Maximum Displacement 0.181775 0.001800 NO RMS Displacement 0.044451 0.001200 NO Predicted change in Energy=-1.175182D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.262973 -1.365881 0.004238 2 6 0 -4.885861 -1.356122 0.005241 3 6 0 -4.169180 -0.129978 0.002835 4 6 0 -4.893775 1.091717 -0.003306 5 6 0 -6.312353 1.052464 -0.004137 6 6 0 -6.982667 -0.150985 -0.000157 7 1 0 -2.386831 -0.682529 -0.882596 8 1 0 -6.816826 -2.313392 0.006851 9 1 0 -4.318780 -2.295902 0.008378 10 6 0 -2.699819 -0.113643 0.001347 11 6 0 -4.180972 2.365526 -0.009856 12 1 0 -6.863720 2.001753 -0.008632 13 1 0 -8.079753 -0.181209 -0.000847 14 1 0 -4.497929 2.929655 0.862612 15 8 0 -2.779260 2.365424 -0.004167 16 16 0 -1.963160 1.140081 -0.003735 17 8 0 -1.133775 1.810056 1.245129 18 1 0 -4.496780 2.926323 -0.884632 19 1 0 -2.377402 -0.692054 0.879067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377147 0.000000 3 C 2.431342 1.420234 0.000000 4 C 2.813280 2.447866 1.420427 0.000000 5 C 2.418863 2.799330 2.447735 1.419121 0.000000 6 C 1.412073 2.418466 2.813567 2.430594 1.377543 7 H 4.034591 2.736263 2.065446 3.194662 4.380823 8 H 1.097514 2.155225 3.431813 3.910625 3.403468 9 H 2.155190 1.097623 2.171091 3.436090 3.896927 10 C 3.776794 2.514467 1.469453 2.503269 3.796082 11 C 4.272976 3.787843 2.495564 1.459699 2.503388 12 H 3.420821 3.897107 3.435834 2.169995 1.097805 13 H 2.168908 3.403146 3.910910 3.430860 2.155379 14 H 4.722692 4.387876 3.195098 2.069910 2.750861 15 O 5.104798 4.276419 2.856389 2.468503 3.769166 16 S 4.976777 3.843604 2.545510 2.931015 4.350076 17 O 6.159145 5.063611 3.810606 4.026438 5.380733 18 H 4.725732 4.391194 3.199358 2.073673 2.753711 19 H 4.039434 2.738051 2.072240 3.208201 4.393999 6 7 8 9 10 6 C 0.000000 7 H 4.709877 0.000000 8 H 2.168769 4.803716 0.000000 9 H 3.420093 2.670063 2.498107 0.000000 10 C 4.283011 1.096790 4.667833 2.717230 0.000000 11 C 3.765955 3.642973 5.370314 4.663500 2.887944 12 H 2.156038 5.292610 4.315427 4.994682 4.670447 13 H 1.097502 5.782574 2.478154 4.314734 5.380358 14 H 4.050757 4.533251 5.796477 5.297948 3.638220 15 O 4.899078 3.196194 6.180079 4.908996 2.480346 16 S 5.182887 2.067317 5.956900 4.165942 1.454138 17 O 6.293327 3.508609 7.129742 5.341601 2.774907 18 H 4.053609 4.180395 5.799307 5.301017 3.640800 19 H 4.719561 1.761713 4.806035 2.664465 1.099501 11 12 13 14 15 11 C 0.000000 12 H 2.707299 0.000000 13 H 4.656869 2.498823 0.000000 14 H 1.086234 2.686454 4.822084 0.000000 15 O 1.401724 4.100621 5.880525 2.005863 0.000000 16 S 2.533860 4.975741 6.257677 3.221520 1.472238 17 O 3.341998 5.868641 7.332408 3.566141 2.139345 18 H 1.086030 2.687864 4.824471 1.747248 2.009902 19 H 3.659487 5.307697 5.792410 4.196866 3.207766 16 17 18 19 16 S 0.000000 17 O 1.642074 0.000000 18 H 3.222712 4.134216 0.000000 19 H 2.075489 2.818007 4.549181 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 -2.993573 -0.894891 0.124435 2 6 0 -1.743887 -1.461822 0.008644 3 6 0 -0.582962 -0.647887 -0.073988 4 6 0 -0.727763 0.764687 -0.038202 5 6 0 -2.027276 1.322167 0.081742 6 6 0 -3.136639 0.509424 0.161653 7 1 0 0.723922 -1.876282 -1.098277 8 1 0 -3.890652 -1.523867 0.189043 9 1 0 -1.623868 -2.552454 -0.021286 10 6 0 0.752700 -1.247364 -0.200178 11 6 0 0.449248 1.623619 -0.125394 12 1 0 -2.129218 2.414893 0.108837 13 1 0 -4.141592 0.940684 0.254365 14 1 0 0.471488 2.250118 0.761685 15 8 0 1.717450 1.037347 -0.238441 16 16 0 1.943009 -0.416679 -0.287607 17 8 0 3.077786 -0.181255 0.875691 18 1 0 0.325102 2.283338 -0.979103 19 1 0 0.875701 -1.925905 0.656185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5425276 0.7099786 0.5811110 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 344.8084332687 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.009365 0.000577 -0.005335 Ang= -1.24 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) = 0.877886365243E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0025 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 -0.013537714 0.000694592 -0.000111749 2 6 0.018465888 0.003349733 -0.000239343 3 6 -0.054397940 0.004101643 0.001086925 4 6 -0.004959294 -0.052386549 -0.000268917 5 6 0.011955600 0.013007219 -0.000267497 6 6 -0.005950586 -0.011829365 -0.000031790 7 1 0.007619793 -0.021629204 -0.020091216 8 1 0.002224787 0.002910999 0.000068411 9 1 -0.002862321 0.002824257 0.000113938 10 6 -0.123157743 -0.200831409 0.026360845 11 6 -0.023337189 0.030138911 -0.001091213 12 1 0.001103547 -0.003313261 0.000133387 13 1 0.003632650 0.000531267 0.000076799 14 1 0.000430942 0.013365235 0.015422633 15 8 -0.095713899 0.103606427 -0.019172988 16 16 0.302982465 0.193696329 0.035694426 17 8 -0.030391463 -0.062234005 -0.042844868 18 1 0.000002880 0.012834578 -0.014428519 19 1 0.005889596 -0.028837396 0.019590736 ------------------------------------------------------------------- Cartesian Forces: Max 0.302982465 RMS 0.062818391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.278104313 RMS 0.035885106 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= -1.22D-01 DEPred=-1.18D-01 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1791D-01 Trust test= 1.04D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08484918 RMS(Int)= 0.01154502 Iteration 2 RMS(Cart)= 0.01317663 RMS(Int)= 0.00271650 Iteration 3 RMS(Cart)= 0.00010086 RMS(Int)= 0.00271560 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00271560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60243 0.00624 0.01643 0.00000 0.01681 2.61924 R2 2.66843 -0.00882 -0.01494 0.00000 -0.01436 2.65407 R3 2.07400 -0.00364 -0.00938 0.00000 -0.00938 2.06462 R4 2.68385 -0.00694 -0.00672 0.00000 -0.00690 2.67695 R5 2.07421 -0.00390 -0.01024 0.00000 -0.01024 2.06397 R6 2.68422 0.00535 0.00589 0.00000 0.00209 2.68631 R7 2.77686 0.03901 0.17922 0.00000 0.17882 2.95569 R8 2.68175 -0.00579 -0.00982 0.00000 -0.01019 2.67156 R9 2.75843 0.05174 0.14217 0.00000 0.13917 2.89760 R10 2.60318 0.00716 0.01588 0.00000 0.01608 2.61926 R11 2.07455 -0.00342 -0.00908 0.00000 -0.00908 2.06547 R12 2.07398 -0.00365 -0.00926 0.00000 -0.00926 2.06472 R13 2.07263 0.02959 0.10125 0.00000 0.10125 2.17388 R14 2.74792 0.27810 0.30688 0.00000 0.30967 3.05760 R15 2.07776 0.03254 0.11150 0.00000 0.11150 2.18925 R16 2.05269 0.01920 0.06136 0.00000 0.06136 2.11404 R17 2.64887 0.02802 0.10909 0.00000 0.10946 2.75833 R18 2.05230 0.01825 0.06058 0.00000 0.06058 2.11288 R19 2.78213 0.15478 0.21170 0.00000 0.21468 2.99681 R20 3.10307 -0.07333 -0.10554 0.00000 -0.10554 2.99753 A1 2.09852 -0.00280 -0.00489 0.00000 -0.00484 2.09367 A2 2.10685 0.00093 0.00230 0.00000 0.00227 2.10912 A3 2.07782 0.00187 0.00259 0.00000 0.00257 2.08039 A4 2.10682 0.00304 0.00706 0.00000 0.00633 2.11315 A5 2.10664 -0.00255 -0.00634 0.00000 -0.00598 2.10066 A6 2.06972 -0.00049 -0.00072 0.00000 -0.00035 2.06937 A7 2.07732 0.00188 -0.00260 0.00000 -0.00225 2.07507 A8 2.11086 -0.01996 -0.02643 0.00000 -0.02346 2.08740 A9 2.09500 0.01807 0.02901 0.00000 0.02564 2.12064 A10 2.07847 -0.00661 -0.00429 0.00000 -0.00274 2.07572 A11 2.09610 0.03623 0.03623 0.00000 0.03025 2.12635 A12 2.10862 -0.02962 -0.03194 0.00000 -0.02751 2.08111 A13 2.10665 0.00605 0.00860 0.00000 0.00750 2.11415 A14 2.06933 -0.00229 -0.00280 0.00000 -0.00225 2.06708 A15 2.10720 -0.00376 -0.00580 0.00000 -0.00524 2.10196 A16 2.09859 -0.00157 -0.00387 0.00000 -0.00401 2.09458 A17 2.07806 0.00123 0.00214 0.00000 0.00221 2.08027 A18 2.10653 0.00034 0.00173 0.00000 0.00180 2.10833 A19 1.85501 -0.00079 -0.02748 0.00000 -0.03005 1.82495 A20 2.11315 -0.01264 0.02017 0.00000 0.02290 2.13605 A21 1.86144 0.00050 -0.01463 0.00000 -0.01512 1.84631 A22 1.87529 0.00716 0.01309 0.00000 0.01309 1.88838 A23 1.86171 -0.00708 -0.02773 0.00000 -0.02827 1.83344 A24 1.88367 0.01254 0.02985 0.00000 0.02823 1.91190 A25 1.88295 0.00199 0.02884 0.00000 0.02751 1.91047 A26 2.08086 0.00781 -0.04623 0.00000 -0.04938 2.03149 A27 1.88833 0.00557 0.03960 0.00000 0.04162 1.92995 A28 1.86353 -0.00820 -0.01001 0.00000 -0.00850 1.85503 A29 1.86914 -0.00083 -0.01257 0.00000 -0.01384 1.85530 A30 1.86931 -0.00724 0.00154 0.00000 0.00311 1.87242 A31 2.15842 0.01820 0.11524 0.00000 0.12033 2.27875 A32 2.02280 -0.06772 -0.15449 0.00000 -0.15007 1.87273 A33 2.22055 -0.04080 -0.14674 0.00000 -0.14122 2.07932 A34 1.51138 0.06504 0.20472 0.00000 0.19024 1.70162 D1 0.00078 0.00022 0.00193 0.00000 0.00197 0.00275 D2 -3.14131 0.00007 0.00047 0.00000 0.00038 -3.14092 D3 -3.14079 0.00022 0.00177 0.00000 0.00186 -3.13893 D4 0.00031 0.00007 0.00031 0.00000 0.00027 0.00058 D5 0.00056 0.00012 0.00122 0.00000 0.00134 0.00190 D6 -3.14155 0.00005 -0.00014 0.00000 -0.00010 3.14153 D7 -3.14106 0.00012 0.00138 0.00000 0.00145 -3.13961 D8 0.00002 0.00005 0.00002 0.00000 0.00001 0.00003 D9 -0.00215 -0.00057 -0.00490 0.00000 -0.00523 -0.00738 D10 -3.13957 0.00066 0.00360 0.00000 0.00353 -3.13604 D11 3.13992 -0.00043 -0.00347 0.00000 -0.00366 3.13626 D12 0.00250 0.00081 0.00503 0.00000 0.00510 0.00759 D13 0.00220 0.00057 0.00473 0.00000 0.00515 0.00735 D14 -3.13845 0.00037 0.00647 0.00000 0.00684 -3.13161 D15 3.13966 -0.00074 -0.00369 0.00000 -0.00390 3.13576 D16 -0.00099 -0.00094 -0.00195 0.00000 -0.00221 -0.00320 D17 0.99741 -0.00190 -0.01241 0.00000 -0.01137 0.98603 D18 3.13949 -0.00202 -0.00422 0.00000 -0.00408 3.13541 D19 -0.98411 0.00629 0.03897 0.00000 0.03942 -0.94469 D20 -2.13997 -0.00061 -0.00382 0.00000 -0.00231 -2.14228 D21 0.00211 -0.00073 0.00436 0.00000 0.00499 0.00709 D22 2.16169 0.00757 0.04755 0.00000 0.04849 2.21018 D23 -0.00091 -0.00025 -0.00169 0.00000 -0.00198 -0.00289 D24 3.14131 -0.00027 -0.00098 0.00000 -0.00114 3.14017 D25 3.13973 -0.00001 -0.00344 0.00000 -0.00359 3.13613 D26 -0.00123 -0.00003 -0.00274 0.00000 -0.00275 -0.00399 D27 -2.13179 0.00246 0.01272 0.00000 0.01442 -2.11737 D28 -0.00477 -0.00128 -0.00958 0.00000 -0.00963 -0.01440 D29 2.13480 -0.00047 -0.00682 0.00000 -0.00727 2.12753 D30 1.01076 0.00224 0.01450 0.00000 0.01611 1.02687 D31 3.13779 -0.00150 -0.00781 0.00000 -0.00795 3.12984 D32 -1.00583 -0.00069 -0.00504 0.00000 -0.00558 -1.01142 D33 -0.00048 -0.00010 -0.00132 0.00000 -0.00131 -0.00179 D34 -3.14154 -0.00003 0.00007 0.00000 0.00015 -3.14139 D35 3.14047 -0.00007 -0.00204 0.00000 -0.00217 3.13830 D36 -0.00060 -0.00001 -0.00065 0.00000 -0.00070 -0.00130 D37 0.00230 0.00395 0.00430 0.00000 0.00345 0.00574 D38 1.86316 0.00510 0.04312 0.00000 0.04973 1.91289 D39 2.13471 -0.00012 -0.00686 0.00000 -0.00908 2.12563 D40 -2.28762 0.00103 0.03196 0.00000 0.03721 -2.25041 D41 -2.14680 0.00144 -0.01792 0.00000 -0.02112 -2.16793 D42 -0.28594 0.00259 0.02090 0.00000 0.02517 -0.26078 D43 0.00976 0.00519 0.01943 0.00000 0.02266 0.03242 D44 2.14644 0.00643 0.01642 0.00000 0.01833 2.16476 D45 -2.13917 -0.00183 -0.00208 0.00000 -0.00006 -2.13924 D46 -0.00842 -0.00628 -0.01658 0.00000 -0.01858 -0.02700 D47 -2.28003 0.02548 0.08086 0.00000 0.09346 -2.18657 Item Value Threshold Converged? Maximum Force 0.278104 0.000450 NO RMS Force 0.035885 0.000300 NO Maximum Displacement 0.373252 0.001800 NO RMS Displacement 0.085840 0.001200 NO Predicted change in Energy=-8.563098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.292633 -1.384529 0.010565 2 6 0 -4.906924 -1.354625 0.015752 3 6 0 -4.202073 -0.125862 0.010591 4 6 0 -4.939829 1.089078 -0.009264 5 6 0 -6.352372 1.031422 -0.014115 6 6 0 -7.020032 -0.183179 -0.003321 7 1 0 -2.352214 -0.751640 -0.917260 8 1 0 -6.832444 -2.334385 0.017069 9 1 0 -4.334733 -2.284899 0.025910 10 6 0 -2.638006 -0.132427 0.009156 11 6 0 -4.245975 2.456312 -0.028943 12 1 0 -6.911529 1.970460 -0.028052 13 1 0 -8.111958 -0.221393 -0.007330 14 1 0 -4.567783 3.050467 0.862638 15 8 0 -2.786541 2.443726 -0.007376 16 16 0 -1.765643 1.230194 -0.005098 17 8 0 -0.956550 1.642880 1.295348 18 1 0 -4.559837 3.043403 -0.927242 19 1 0 -2.324742 -0.783700 0.914606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386042 0.000000 3 C 2.440222 1.416580 0.000000 4 C 2.819433 2.444053 1.421534 0.000000 5 C 2.416815 2.789880 2.442069 1.413727 0.000000 6 C 1.404473 2.416170 2.818576 2.438426 1.386052 7 H 4.097354 2.785793 2.162055 3.302794 4.471715 8 H 1.092550 2.160454 3.434599 3.911878 3.400015 9 H 2.155058 1.092206 2.163163 3.427988 3.882068 10 C 3.863166 2.577168 1.564081 2.605917 3.892505 11 C 4.352290 3.868087 2.582850 1.533346 2.543117 12 H 3.411814 3.882854 3.425961 2.159812 1.092998 13 H 2.159432 3.399558 3.911092 3.432162 2.160031 14 H 4.834286 4.498562 3.308895 2.178457 2.833725 15 O 5.191198 4.350175 2.933741 2.543958 3.835336 16 S 5.227873 4.068091 2.788427 3.177324 4.591042 17 O 6.268146 5.121314 3.913115 4.227910 5.586006 18 H 4.846508 4.511358 3.324419 2.192364 2.845180 19 H 4.113690 2.793127 2.185033 3.346568 4.514310 6 7 8 9 10 6 C 0.000000 7 H 4.790298 0.000000 8 H 2.159467 4.842573 0.000000 9 H 3.410119 2.677841 2.498216 0.000000 10 C 4.382338 1.150369 4.737298 2.740857 0.000000 11 C 3.829225 3.829673 5.444513 4.742359 3.047718 12 H 2.156512 5.384038 4.305808 4.975025 4.763036 13 H 1.092601 5.855235 2.470322 4.304252 5.474699 14 H 4.149684 4.746872 5.902568 5.405604 3.818806 15 O 4.982278 3.350655 6.261012 4.975731 2.580484 16 S 5.441161 2.259152 6.195094 4.353971 1.618010 17 O 6.464275 3.546440 7.209630 5.333952 2.762843 18 H 4.161373 4.390449 5.914142 5.417561 3.828337 19 H 4.821719 1.832353 4.850730 2.661474 1.158504 11 12 13 14 15 11 C 0.000000 12 H 2.709471 0.000000 13 H 4.702807 2.499135 0.000000 14 H 1.118703 2.729998 4.901335 0.000000 15 O 1.459648 4.152100 5.955075 2.073133 0.000000 16 S 2.766944 5.198910 6.510208 3.452295 1.585842 17 O 3.638095 6.109048 7.508152 3.899941 2.384808 18 H 1.118090 2.736824 4.911486 1.789911 2.085748 19 H 3.883182 5.432552 5.887107 4.442383 3.388153 16 17 18 19 16 S 0.000000 17 O 1.586222 0.000000 18 H 3.456240 4.459265 0.000000 19 H 2.283465 2.811619 4.799455 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 -3.040792 -0.970010 0.105205 2 6 0 -1.761263 -1.488290 -0.018505 3 6 0 -0.630488 -0.637272 -0.080276 4 6 0 -0.825692 0.769605 -0.022385 5 6 0 -2.140723 1.272950 0.103956 6 6 0 -3.231413 0.420050 0.167975 7 1 0 0.736744 -1.899637 -1.181001 8 1 0 -3.910074 -1.629961 0.154989 9 1 0 -1.605542 -2.568180 -0.068534 10 6 0 0.797163 -1.258963 -0.227463 11 6 0 0.348663 1.752731 -0.096568 12 1 0 -2.281366 2.355922 0.149073 13 1 0 -4.245464 0.814994 0.265427 14 1 0 0.363342 2.386093 0.825458 15 8 0 1.680141 1.165698 -0.211150 16 16 0 2.133389 -0.350583 -0.312909 17 8 0 3.144228 -0.346881 0.909504 18 1 0 0.219881 2.454544 -0.957381 19 1 0 0.900573 -2.019786 0.640054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3830272 0.6617005 0.5423893 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 338.0011013759 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.017566 0.001396 -0.010320 Ang= -2.34 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) = -0.220765644893E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 0.9994 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 -0.005213393 0.001375091 -0.000085169 2 6 0.017621493 0.006720622 0.000252978 3 6 0.015912672 0.016964128 0.000563776 4 6 0.021966754 -0.005451481 -0.000977126 5 6 0.011789209 0.009900105 -0.000282246 6 6 -0.002480103 -0.005228773 -0.000082542 7 1 -0.002651133 0.004841805 0.010932565 8 1 0.001820207 0.000687545 0.000043436 9 1 -0.001596338 0.000636138 0.000156127 10 6 -0.081286069 -0.101226360 0.014724095 11 6 0.000023125 -0.016032941 0.005205643 12 1 -0.000361484 -0.001558061 0.000138894 13 1 0.001536716 0.001197333 0.000094135 14 1 0.007417819 -0.003399745 -0.001453152 15 8 -0.065552671 0.040682329 -0.010241813 16 16 0.121146450 0.086998421 0.047780018 17 8 -0.042740545 -0.035737758 -0.056553751 18 1 0.008873224 -0.004965582 0.002122050 19 1 -0.006225934 0.003597184 -0.012337919 ------------------------------------------------------------------- Cartesian Forces: Max 0.121146450 RMS 0.031482721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093286708 RMS 0.015447832 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. Eigenvalues --- 0.01805 0.01816 0.01827 0.02013 0.02021 Eigenvalues --- 0.02128 0.02159 0.02199 0.02288 0.02396 Eigenvalues --- 0.04651 0.05407 0.06315 0.07973 0.08371 Eigenvalues --- 0.08997 0.12506 0.12590 0.13052 0.13320 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.17798 Eigenvalues --- 0.22000 0.22491 0.23174 0.24197 0.24673 Eigenvalues --- 0.25158 0.33616 0.33654 0.33673 0.33685 Eigenvalues --- 0.35176 0.37230 0.37230 0.37231 0.38303 Eigenvalues --- 0.38805 0.39842 0.40660 0.42019 0.42631 Eigenvalues --- 0.45172 0.48471 0.49787 0.52757 0.68905 Eigenvalues --- 1.18387 RFO step: Lambda=-5.08739848D-02 EMin= 1.80492939D-02 Quartic linear search produced a step of 0.38365. Iteration 1 RMS(Cart)= 0.05982298 RMS(Int)= 0.01001759 Iteration 2 RMS(Cart)= 0.00940926 RMS(Int)= 0.00181114 Iteration 3 RMS(Cart)= 0.00010124 RMS(Int)= 0.00181011 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00181011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61924 0.00179 0.00645 0.00506 0.01162 2.63086 R2 2.65407 -0.00305 -0.00551 -0.00260 -0.00799 2.64608 R3 2.06462 -0.00150 -0.00360 -0.00416 -0.00776 2.05686 R4 2.67695 -0.01301 -0.00265 -0.03512 -0.03778 2.63917 R5 2.06397 -0.00138 -0.00393 -0.00370 -0.00763 2.05634 R6 2.68631 -0.01762 0.00080 -0.05960 -0.05992 2.62638 R7 2.95569 -0.04408 0.06861 -0.11587 -0.04738 2.90830 R8 2.67156 -0.00914 -0.00391 -0.02559 -0.02961 2.64195 R9 2.89760 -0.01977 0.05339 -0.06961 -0.01722 2.88039 R10 2.61926 0.00250 0.00617 0.00600 0.01218 2.63144 R11 2.06547 -0.00116 -0.00349 -0.00309 -0.00657 2.05889 R12 2.06472 -0.00158 -0.00355 -0.00441 -0.00796 2.05675 R13 2.17388 -0.01207 0.03885 -0.04047 -0.00163 2.17226 R14 3.05760 0.09329 0.11881 0.07156 0.19128 3.24887 R15 2.18925 -0.01335 0.04278 -0.04472 -0.00194 2.18731 R16 2.11404 -0.00510 0.02354 -0.01847 0.00507 2.11911 R17 2.75833 -0.03337 0.04199 -0.07789 -0.03587 2.72246 R18 2.11288 -0.00680 0.02324 -0.02334 -0.00009 2.11279 R19 2.99681 0.04372 0.08236 0.04137 0.12464 3.12145 R20 2.99753 -0.07746 -0.04049 -0.20088 -0.24137 2.75616 A1 2.09367 -0.00260 -0.00186 -0.00465 -0.00656 2.08712 A2 2.10912 0.00002 0.00087 -0.00523 -0.00434 2.10479 A3 2.08039 0.00259 0.00099 0.00988 0.01089 2.09128 A4 2.11315 -0.00160 0.00243 -0.01131 -0.00907 2.10408 A5 2.10066 -0.00026 -0.00229 -0.00037 -0.00257 2.09809 A6 2.06937 0.00186 -0.00013 0.01167 0.01163 2.08100 A7 2.07507 0.00653 -0.00086 0.02166 0.02098 2.09605 A8 2.08740 -0.01402 -0.00900 -0.03968 -0.04784 2.03955 A9 2.12064 0.00748 0.00984 0.01798 0.02675 2.14740 A10 2.07572 0.00014 -0.00105 0.00707 0.00658 2.08231 A11 2.12635 0.01623 0.01161 0.02823 0.03794 2.16429 A12 2.08111 -0.01637 -0.01055 -0.03530 -0.04453 2.03659 A13 2.11415 0.00013 0.00288 -0.00658 -0.00408 2.11007 A14 2.06708 0.00108 -0.00086 0.00993 0.00925 2.07633 A15 2.10196 -0.00121 -0.00201 -0.00335 -0.00517 2.09679 A16 2.09458 -0.00260 -0.00154 -0.00619 -0.00788 2.08671 A17 2.08027 0.00248 0.00085 0.01003 0.01095 2.09122 A18 2.10833 0.00012 0.00069 -0.00384 -0.00308 2.10526 A19 1.82495 0.00247 -0.01153 0.00507 -0.00802 1.81694 A20 2.13605 -0.01185 0.00878 -0.02580 -0.01596 2.12009 A21 1.84631 0.00164 -0.00580 -0.00928 -0.01449 1.83182 A22 1.88838 0.00361 0.00502 0.00923 0.01439 1.90277 A23 1.83344 -0.00299 -0.01085 -0.01641 -0.02779 1.80565 A24 1.91190 0.00765 0.01083 0.03557 0.04550 1.95741 A25 1.91047 -0.00061 0.01055 0.01867 0.02774 1.93821 A26 2.03149 0.01048 -0.01894 0.00992 -0.01001 2.02147 A27 1.92995 0.00141 0.01597 0.01630 0.03257 1.96253 A28 1.85503 -0.00752 -0.00326 -0.03518 -0.03798 1.81706 A29 1.85530 0.00394 -0.00531 0.03514 0.02779 1.88309 A30 1.87242 -0.00843 0.00119 -0.04422 -0.04230 1.83012 A31 2.27875 -0.00879 0.04617 -0.02679 0.02099 2.29974 A32 1.87273 -0.01363 -0.05758 -0.00371 -0.06023 1.81251 A33 2.07932 -0.02491 -0.05418 -0.13901 -0.18929 1.89004 A34 1.70162 0.01705 0.07299 0.05709 0.11840 1.82003 D1 0.00275 0.00005 0.00076 0.00035 0.00117 0.00392 D2 -3.14092 0.00008 0.00015 -0.00022 -0.00010 -3.14102 D3 -3.13893 0.00003 0.00071 0.00072 0.00150 -3.13743 D4 0.00058 0.00006 0.00010 0.00015 0.00024 0.00082 D5 0.00190 -0.00007 0.00052 -0.00069 -0.00010 0.00181 D6 3.14153 0.00006 -0.00004 0.00105 0.00102 -3.14063 D7 -3.13961 -0.00006 0.00056 -0.00105 -0.00043 -3.14003 D8 0.00003 0.00008 0.00000 0.00069 0.00069 0.00071 D9 -0.00738 -0.00002 -0.00201 0.00051 -0.00177 -0.00915 D10 -3.13604 0.00054 0.00136 0.00371 0.00510 -3.13094 D11 3.13626 -0.00005 -0.00141 0.00108 -0.00050 3.13576 D12 0.00759 0.00051 0.00196 0.00428 0.00637 0.01396 D13 0.00735 -0.00003 0.00198 -0.00112 0.00116 0.00851 D14 -3.13161 -0.00038 0.00262 -0.00299 -0.00001 -3.13162 D15 3.13576 -0.00076 -0.00150 -0.00483 -0.00672 3.12903 D16 -0.00320 -0.00111 -0.00085 -0.00670 -0.00789 -0.01110 D17 0.98603 0.00005 -0.00436 -0.00185 -0.00550 0.98053 D18 3.13541 -0.00123 -0.00157 -0.00303 -0.00436 3.13105 D19 -0.94469 0.00174 0.01512 0.01786 0.03349 -0.91120 D20 -2.14228 0.00064 -0.00089 0.00142 0.00165 -2.14063 D21 0.00709 -0.00064 0.00191 0.00025 0.00279 0.00989 D22 2.21018 0.00233 0.01860 0.02114 0.04065 2.25082 D23 -0.00289 0.00005 -0.00076 0.00099 0.00009 -0.00280 D24 3.14017 -0.00015 -0.00044 -0.00131 -0.00180 3.13837 D25 3.13613 0.00045 -0.00138 0.00291 0.00130 3.13744 D26 -0.00399 0.00024 -0.00106 0.00061 -0.00059 -0.00458 D27 -2.11737 0.00280 0.00553 0.02840 0.03507 -2.08230 D28 -0.01440 -0.00024 -0.00369 0.00360 -0.00052 -0.01491 D29 2.12753 -0.00246 -0.00279 -0.03512 -0.03867 2.08886 D30 1.02687 0.00242 0.00618 0.02646 0.03385 1.06072 D31 3.12984 -0.00062 -0.00305 0.00166 -0.00174 3.12811 D32 -1.01142 -0.00284 -0.00214 -0.03706 -0.03989 -1.05130 D33 -0.00179 0.00002 -0.00050 -0.00003 -0.00057 -0.00237 D34 -3.14139 -0.00012 0.00006 -0.00182 -0.00171 3.14008 D35 3.13830 0.00022 -0.00083 0.00233 0.00136 3.13965 D36 -0.00130 0.00008 -0.00027 0.00054 0.00022 -0.00108 D37 0.00574 0.00261 0.00132 0.00691 0.00740 0.01314 D38 1.91289 0.00148 0.01908 0.00326 0.02760 1.94049 D39 2.12563 0.00035 -0.00348 0.00284 -0.00277 2.12286 D40 -2.25041 -0.00078 0.01427 -0.00081 0.01744 -2.23297 D41 -2.16793 0.00272 -0.00810 0.00683 -0.00343 -2.17135 D42 -0.26078 0.00159 0.00966 0.00318 0.01678 -0.24400 D43 0.03242 0.00287 0.00869 0.00493 0.01560 0.04803 D44 2.16476 0.00317 0.00703 0.00854 0.01631 2.18107 D45 -2.13924 0.00035 -0.00002 0.01223 0.01339 -2.12585 D46 -0.02700 -0.00379 -0.00713 -0.00969 -0.01775 -0.04475 D47 -2.18657 0.02095 0.03586 0.11951 0.16355 -2.02302 Item Value Threshold Converged? Maximum Force 0.093287 0.000450 NO RMS Force 0.015448 0.000300 NO Maximum Displacement 0.400082 0.001800 NO RMS Displacement 0.059051 0.001200 NO Predicted change in Energy=-3.106320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.256808 -1.375966 0.022211 2 6 0 -4.865556 -1.325525 0.030179 3 6 0 -4.199542 -0.098018 0.019507 4 6 0 -4.923986 1.087689 -0.010235 5 6 0 -6.321065 1.036033 -0.018862 6 6 0 -6.991621 -0.184256 -0.001434 7 1 0 -2.401733 -0.776320 -0.907766 8 1 0 -6.776570 -2.332213 0.034422 9 1 0 -4.284375 -2.245318 0.047982 10 6 0 -2.661160 -0.141681 0.014894 11 6 0 -4.290007 2.473573 -0.036563 12 1 0 -6.883432 1.968977 -0.039139 13 1 0 -8.079434 -0.219212 -0.006831 14 1 0 -4.593514 3.072492 0.861594 15 8 0 -2.849944 2.505480 -0.009704 16 16 0 -1.722426 1.298360 -0.013590 17 8 0 -1.048782 1.431165 1.273178 18 1 0 -4.572690 3.055029 -0.948710 19 1 0 -2.379171 -0.828986 0.902503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392189 0.000000 3 C 2.421880 1.396589 0.000000 4 C 2.801262 2.414260 1.389823 0.000000 5 C 2.413204 2.774503 2.405911 1.398061 0.000000 6 C 1.400243 2.413223 2.793489 2.427558 1.392499 7 H 4.010741 2.692915 2.133552 3.262185 4.408621 8 H 1.088444 2.159957 3.410707 3.889704 3.399325 9 H 2.155674 1.088167 2.149164 3.394324 3.862621 10 C 3.801605 2.502215 1.539009 2.575338 3.844875 11 C 4.323275 3.843026 2.573793 1.524236 2.488379 12 H 3.403684 3.863984 3.388093 2.148705 1.089519 13 H 2.158909 3.399163 3.881874 3.415385 2.160473 14 H 4.822850 4.484173 3.304007 2.192883 2.811903 15 O 5.164626 4.329074 2.932656 2.512325 3.769355 16 S 5.264401 4.094625 2.843777 3.208485 4.606118 17 O 6.047184 4.869512 3.719863 4.096624 5.442652 18 H 4.838663 4.498138 3.319396 2.207842 2.828034 19 H 4.013747 2.681344 2.151219 3.314033 4.457099 6 7 8 9 10 6 C 0.000000 7 H 4.715830 0.000000 8 H 2.158993 4.737903 0.000000 9 H 3.402881 2.572111 2.493746 0.000000 10 C 4.330702 1.149508 4.662125 2.657294 0.000000 11 C 3.789988 3.858286 5.411433 4.719652 3.081452 12 H 2.156279 5.326987 4.303146 4.952068 4.720740 13 H 1.088388 5.775668 2.482726 4.302393 5.418873 14 H 4.135473 4.769475 5.887341 5.388565 3.844711 15 O 4.938444 3.431853 6.230859 4.962963 2.653998 16 S 5.473820 2.359090 6.223161 4.373218 1.719230 17 O 6.289003 3.385260 6.964559 5.048435 2.580094 18 H 4.152291 4.403858 5.903051 5.400945 3.847264 19 H 4.744204 1.811175 4.727618 2.523094 1.157477 11 12 13 14 15 11 C 0.000000 12 H 2.642059 0.000000 13 H 4.648842 2.493920 0.000000 14 H 1.121386 2.696811 4.872485 0.000000 15 O 1.440666 4.069118 5.896738 2.029950 0.000000 16 S 2.823848 5.204455 6.535642 3.486636 1.651802 17 O 3.647954 6.004544 7.334319 3.927910 2.458480 18 H 1.118040 2.710416 4.889278 1.810508 2.037545 19 H 3.929380 5.385503 5.804456 4.486258 3.488898 16 17 18 19 16 S 0.000000 17 O 1.458495 0.000000 18 H 3.476253 4.471202 0.000000 19 H 2.407518 2.648701 4.829501 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 -3.001040 -0.996475 0.078148 2 6 0 -1.704981 -1.489807 -0.044516 3 6 0 -0.614450 -0.618285 -0.085128 4 6 0 -0.816716 0.754898 -0.013964 5 6 0 -2.118645 1.249412 0.108563 6 6 0 -3.209996 0.385869 0.156523 7 1 0 0.697255 -1.881540 -1.196730 8 1 0 -3.851132 -1.675288 0.113749 9 1 0 -1.530871 -2.562149 -0.106785 10 6 0 0.778705 -1.254415 -0.236809 11 6 0 0.305256 1.785474 -0.062836 12 1 0 -2.270544 2.326709 0.166941 13 1 0 -4.221558 0.775675 0.253383 14 1 0 0.330419 2.398348 0.875918 15 8 0 1.640263 1.255008 -0.171830 16 16 0 2.201159 -0.292012 -0.315267 17 8 0 2.969625 -0.510642 0.904925 18 1 0 0.203717 2.486317 -0.928008 19 1 0 0.836275 -2.050823 0.601150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3320161 0.6799135 0.5512810 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 339.5220609891 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014223 0.003656 -0.002304 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.587845184681E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9983 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 -0.001891464 -0.000358900 -0.000011254 2 6 -0.001882463 -0.009098287 0.000555701 3 6 0.038303254 0.006853194 0.000087168 4 6 0.010314669 0.022531129 -0.001466494 5 6 -0.007415839 0.002940381 -0.000121654 6 6 -0.001526868 -0.001140414 -0.000087758 7 1 0.000363289 0.009218884 0.012479323 8 1 0.000486521 -0.000523997 0.000033061 9 1 -0.001022261 -0.001829968 0.000197074 10 6 -0.043954602 -0.060193275 -0.002254789 11 6 0.008638776 -0.011986397 0.006790426 12 1 -0.001906968 -0.000064136 0.000043527 13 1 -0.000068405 0.000707224 0.000036589 14 1 0.002414704 -0.004467201 -0.003181790 15 8 -0.024295604 0.016989257 -0.010111975 16 16 0.015840132 0.026120089 0.000303035 17 8 0.005446123 -0.003480580 0.006736653 18 1 0.003352390 -0.005484488 0.002889177 19 1 -0.001195383 0.013267484 -0.012916020 ------------------------------------------------------------------- Cartesian Forces: Max 0.060193275 RMS 0.013761156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035853522 RMS 0.006551965 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 3 4 DE= -3.67D-02 DEPred=-3.11D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 8.4853D-01 1.4370D+00 Trust test= 1.18D+00 RLast= 4.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01826 0.02010 0.02020 Eigenvalues --- 0.02126 0.02156 0.02200 0.02285 0.02390 Eigenvalues --- 0.04606 0.05437 0.06389 0.07759 0.08450 Eigenvalues --- 0.09694 0.12365 0.12642 0.12919 0.13559 Eigenvalues --- 0.15456 0.16000 0.16000 0.16003 0.16270 Eigenvalues --- 0.22000 0.22504 0.23133 0.24253 0.24638 Eigenvalues --- 0.25097 0.33631 0.33652 0.33665 0.33685 Eigenvalues --- 0.36090 0.37230 0.37230 0.37541 0.38284 Eigenvalues --- 0.39318 0.39952 0.40735 0.42223 0.43948 Eigenvalues --- 0.44365 0.48428 0.49826 0.50914 0.62820 Eigenvalues --- 1.17418 RFO step: Lambda=-9.93078637D-03 EMin= 1.80546428D-02 Quartic linear search produced a step of 0.14295. Iteration 1 RMS(Cart)= 0.02113152 RMS(Int)= 0.00065379 Iteration 2 RMS(Cart)= 0.00051866 RMS(Int)= 0.00018648 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00018648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 0.00248 0.00166 0.00642 0.00807 2.63893 R2 2.64608 0.00198 -0.00114 0.00356 0.00239 2.64847 R3 2.05686 0.00023 -0.00111 0.00029 -0.00082 2.05604 R4 2.63917 0.01153 -0.00540 0.03218 0.02679 2.66596 R5 2.05634 0.00100 -0.00109 0.00276 0.00167 2.05801 R6 2.62638 0.00997 -0.00857 0.02724 0.01881 2.64520 R7 2.90830 -0.02816 -0.00677 -0.05564 -0.06238 2.84593 R8 2.64195 0.00977 -0.00423 0.02617 0.02195 2.66390 R9 2.88039 -0.01525 -0.00246 -0.03253 -0.03491 2.84548 R10 2.63144 0.00205 0.00174 0.00478 0.00651 2.63795 R11 2.05889 0.00093 -0.00094 0.00256 0.00162 2.06052 R12 2.05675 0.00005 -0.00114 -0.00029 -0.00143 2.05532 R13 2.17226 -0.01502 -0.00023 -0.03606 -0.03629 2.13596 R14 3.24887 0.03585 0.02734 0.04647 0.07374 3.32261 R15 2.18731 -0.01807 -0.00028 -0.04427 -0.04454 2.14277 R16 2.11911 -0.00559 0.00072 -0.01163 -0.01090 2.10821 R17 2.72246 -0.01937 -0.00513 -0.03491 -0.04006 2.68240 R18 2.11279 -0.00606 -0.00001 -0.01286 -0.01288 2.09991 R19 3.12145 0.01021 0.01782 0.02231 0.04003 3.16148 R20 2.75616 0.00814 -0.03450 0.02415 -0.01035 2.74580 A1 2.08712 0.00191 -0.00094 0.00655 0.00559 2.09271 A2 2.10479 -0.00165 -0.00062 -0.00735 -0.00797 2.09682 A3 2.09128 -0.00026 0.00156 0.00081 0.00237 2.09365 A4 2.10408 -0.00038 -0.00130 -0.00077 -0.00204 2.10204 A5 2.09809 -0.00170 -0.00037 -0.01208 -0.01246 2.08563 A6 2.08100 0.00208 0.00166 0.01285 0.01450 2.09550 A7 2.09605 -0.00200 0.00300 -0.00852 -0.00551 2.09054 A8 2.03955 0.00022 -0.00684 0.00153 -0.00540 2.03416 A9 2.14740 0.00179 0.00382 0.00713 0.01102 2.15841 A10 2.08231 -0.00142 0.00094 -0.00074 0.00018 2.08249 A11 2.16429 0.00438 0.00542 0.00750 0.01304 2.17733 A12 2.03659 -0.00296 -0.00636 -0.00676 -0.01322 2.02336 A13 2.11007 0.00012 -0.00058 -0.00120 -0.00177 2.10830 A14 2.07633 0.00165 0.00132 0.01170 0.01302 2.08935 A15 2.09679 -0.00178 -0.00074 -0.01051 -0.01125 2.08553 A16 2.08671 0.00178 -0.00113 0.00473 0.00358 2.09029 A17 2.09122 -0.00016 0.00157 0.00198 0.00356 2.09477 A18 2.10526 -0.00162 -0.00044 -0.00671 -0.00714 2.09812 A19 1.81694 0.00575 -0.00115 0.03898 0.03786 1.85479 A20 2.12009 -0.00832 -0.00228 -0.02498 -0.02738 2.09271 A21 1.83182 0.00615 -0.00207 0.02948 0.02677 1.85859 A22 1.90277 0.00005 0.00206 -0.00790 -0.00566 1.89712 A23 1.80565 -0.00028 -0.00397 0.00612 0.00136 1.80701 A24 1.95741 -0.00182 0.00650 -0.03248 -0.02587 1.93154 A25 1.93821 -0.00172 0.00397 -0.00031 0.00345 1.94166 A26 2.02147 0.00891 -0.00143 0.02097 0.01955 2.04103 A27 1.96253 -0.00365 0.00466 -0.01906 -0.01435 1.94818 A28 1.81706 -0.00319 -0.00543 -0.00275 -0.00816 1.80890 A29 1.88309 0.00299 0.00397 0.01930 0.02302 1.90611 A30 1.83012 -0.00348 -0.00605 -0.01694 -0.02302 1.80710 A31 2.29974 -0.00900 0.00300 -0.03242 -0.02974 2.27000 A32 1.81251 0.00230 -0.00861 0.02322 0.01405 1.82656 A33 1.89004 -0.00287 -0.02706 -0.01381 -0.04089 1.84915 A34 1.82003 0.00357 0.01693 0.03983 0.05645 1.87647 D1 0.00392 0.00004 0.00017 -0.00103 -0.00089 0.00302 D2 -3.14102 0.00005 -0.00001 -0.00208 -0.00210 3.14006 D3 -3.13743 -0.00001 0.00021 -0.00035 -0.00016 -3.13759 D4 0.00082 0.00001 0.00003 -0.00140 -0.00137 -0.00055 D5 0.00181 -0.00010 -0.00001 -0.00248 -0.00251 -0.00070 D6 -3.14063 -0.00002 0.00015 0.00048 0.00064 -3.13999 D7 -3.14003 -0.00006 -0.00006 -0.00315 -0.00324 3.13991 D8 0.00071 0.00002 0.00010 -0.00019 -0.00009 0.00062 D9 -0.00915 0.00017 -0.00025 0.00617 0.00593 -0.00322 D10 -3.13094 0.00023 0.00073 -0.00162 -0.00093 -3.13188 D11 3.13576 0.00016 -0.00007 0.00725 0.00720 -3.14023 D12 0.01396 0.00022 0.00091 -0.00054 0.00034 0.01430 D13 0.00851 -0.00029 0.00017 -0.00760 -0.00742 0.00108 D14 -3.13162 -0.00015 0.00000 -0.00546 -0.00552 -3.13714 D15 3.12903 -0.00038 -0.00096 0.00061 -0.00026 3.12877 D16 -0.01110 -0.00023 -0.00113 0.00276 0.00164 -0.00945 D17 0.98053 0.00180 -0.00079 0.01776 0.01737 0.99790 D18 3.13105 0.00120 -0.00062 0.02438 0.02372 -3.12842 D19 -0.91120 -0.00217 0.00479 -0.01358 -0.00930 -0.92050 D20 -2.14063 0.00191 0.00024 0.00991 0.01043 -2.13020 D21 0.00989 0.00131 0.00040 0.01653 0.01678 0.02666 D22 2.25082 -0.00206 0.00581 -0.02143 -0.01625 2.23458 D23 -0.00280 0.00021 0.00001 0.00402 0.00403 0.00123 D24 3.13837 0.00008 -0.00026 0.00178 0.00149 3.13986 D25 3.13744 0.00008 0.00019 0.00205 0.00231 3.13975 D26 -0.00458 -0.00005 -0.00008 -0.00019 -0.00022 -0.00480 D27 -2.08230 -0.00082 0.00501 -0.00773 -0.00255 -2.08485 D28 -0.01491 -0.00007 -0.00007 0.00310 0.00325 -0.01167 D29 2.08886 -0.00089 -0.00553 -0.01906 -0.02456 2.06430 D30 1.06072 -0.00068 0.00484 -0.00564 -0.00071 1.06001 D31 3.12811 0.00007 -0.00025 0.00519 0.00508 3.13319 D32 -1.05130 -0.00075 -0.00570 -0.01697 -0.02273 -1.07403 D33 -0.00237 -0.00002 -0.00008 0.00099 0.00093 -0.00143 D34 3.14008 -0.00010 -0.00024 -0.00200 -0.00223 3.13785 D35 3.13965 0.00011 0.00019 0.00325 0.00346 -3.14007 D36 -0.00108 0.00002 0.00003 0.00026 0.00030 -0.00079 D37 0.01314 -0.00210 0.00106 -0.03475 -0.03394 -0.02081 D38 1.94049 0.00181 0.00395 0.01492 0.01909 1.95958 D39 2.12286 -0.00037 -0.00040 -0.00658 -0.00733 2.11552 D40 -2.23297 0.00354 0.00249 0.04309 0.04570 -2.18727 D41 -2.17135 -0.00169 -0.00049 -0.02200 -0.02300 -2.19436 D42 -0.24400 0.00222 0.00240 0.02767 0.03003 -0.21397 D43 0.04803 -0.00172 0.00223 -0.03576 -0.03333 0.01470 D44 2.18107 -0.00086 0.00233 -0.02554 -0.02311 2.15796 D45 -2.12585 -0.00018 0.00191 -0.01187 -0.00969 -2.13554 D46 -0.04475 0.00266 -0.00254 0.04838 0.04574 0.00099 D47 -2.02302 0.00359 0.02338 0.03958 0.06305 -1.95997 Item Value Threshold Converged? Maximum Force 0.035854 0.000450 NO RMS Force 0.006552 0.000300 NO Maximum Displacement 0.097225 0.001800 NO RMS Displacement 0.021138 0.001200 NO Predicted change in Energy=-5.911900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.253883 -1.372628 0.026545 2 6 0 -4.857952 -1.334360 0.030115 3 6 0 -4.176796 -0.099051 0.012742 4 6 0 -4.905044 1.096113 -0.012122 5 6 0 -6.313818 1.046008 -0.018105 6 6 0 -6.985555 -0.177523 0.001908 7 1 0 -2.384477 -0.770690 -0.901607 8 1 0 -6.774233 -2.327985 0.043770 9 1 0 -4.295993 -2.266996 0.050767 10 6 0 -2.672055 -0.160157 0.005108 11 6 0 -4.295036 2.472541 -0.037851 12 1 0 -6.887482 1.973112 -0.035798 13 1 0 -8.072837 -0.205053 0.000592 14 1 0 -4.600483 3.066925 0.855465 15 8 0 -2.877683 2.548277 -0.021725 16 16 0 -1.734369 1.327186 0.003625 17 8 0 -1.067015 1.379716 1.293252 18 1 0 -4.574732 3.027225 -0.959220 19 1 0 -2.372374 -0.821355 0.876171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396460 0.000000 3 C 2.436489 1.410767 0.000000 4 C 2.813458 2.431296 1.399779 0.000000 5 C 2.419791 2.790703 2.424660 1.409677 0.000000 6 C 1.401510 2.421934 2.809876 2.439440 1.395944 7 H 4.024437 2.702574 2.121212 3.260276 4.418222 8 H 1.088010 2.158613 3.422833 3.901466 3.405824 9 H 2.152629 1.089052 2.171552 3.418391 3.879736 10 C 3.781538 2.481435 1.506000 2.562177 3.836380 11 C 4.315849 3.848894 2.574806 1.505764 2.472016 12 H 3.405777 3.881071 3.412336 2.167890 1.090379 13 H 2.161596 3.407593 3.897501 3.424632 2.158623 14 H 4.809415 4.485398 3.303497 2.174756 2.789757 15 O 5.174413 4.358786 2.949106 2.493805 3.750179 16 S 5.264554 4.103815 2.828371 3.179123 4.588124 17 O 6.006958 4.830417 3.673853 4.063853 5.418483 18 H 4.811444 4.481341 3.297979 2.176073 2.799167 19 H 4.011468 2.675272 2.126774 3.298510 4.452163 6 7 8 9 10 6 C 0.000000 7 H 4.726320 0.000000 8 H 2.161226 4.752774 0.000000 9 H 3.406175 2.607650 2.479000 0.000000 10 C 4.313536 1.130303 4.639917 2.660456 0.000000 11 C 3.776679 3.861976 5.403529 4.740365 3.093059 12 H 2.153200 5.343700 4.303323 4.970093 4.724652 13 H 1.087631 5.787170 2.488990 4.303332 5.400970 14 H 4.116256 4.767103 5.872741 5.402866 3.854348 15 O 4.930025 3.468860 6.242220 5.020330 2.716361 16 S 5.462518 2.375536 6.225923 4.413874 1.758252 17 O 6.254732 3.343256 6.919580 5.026786 2.570346 18 H 4.123862 4.384597 5.875548 5.396901 3.835298 19 H 4.739229 1.778541 4.726435 2.543910 1.133905 11 12 13 14 15 11 C 0.000000 12 H 2.640115 0.000000 13 H 4.630633 2.480080 0.000000 14 H 1.115618 2.687218 4.847049 0.000000 15 O 1.419467 4.050864 5.879706 2.001624 0.000000 16 S 2.805454 5.193587 6.521038 3.459325 1.672983 17 O 3.658718 5.999694 7.298219 3.940016 2.524523 18 H 1.111227 2.704196 4.858560 1.815302 1.997063 19 H 3.921966 5.387665 5.800150 4.481475 3.523631 16 17 18 19 16 S 0.000000 17 O 1.453017 0.000000 18 H 3.447443 4.482409 0.000000 19 H 2.405123 2.592805 4.799021 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 -2.998627 -0.991599 0.077644 2 6 0 -1.705028 -1.500513 -0.055429 3 6 0 -0.595684 -0.630108 -0.100307 4 6 0 -0.793323 0.753004 -0.014743 5 6 0 -2.103537 1.256215 0.116817 6 6 0 -3.199407 0.392778 0.163769 7 1 0 0.709252 -1.882739 -1.208277 8 1 0 -3.850374 -1.667515 0.115484 9 1 0 -1.556496 -2.577434 -0.120331 10 6 0 0.757499 -1.271916 -0.258460 11 6 0 0.305850 1.781309 -0.056375 12 1 0 -2.264738 2.332413 0.185640 13 1 0 -4.205971 0.791157 0.268949 14 1 0 0.330321 2.385176 0.881360 15 8 0 1.634817 1.297604 -0.177873 16 16 0 2.202343 -0.271052 -0.304774 17 8 0 2.934975 -0.570912 0.913664 18 1 0 0.196359 2.462684 -0.927332 19 1 0 0.839368 -2.055468 0.557068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2930636 0.6854690 0.5530494 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 339.5031735656 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004161 0.000529 0.000925 Ang= -0.49 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) = -0.664375484109E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9981 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 0.003590426 0.001380536 -0.000042754 2 6 -0.005086180 0.001490672 0.000251829 3 6 0.010417791 0.002680357 -0.000097660 4 6 -0.001508840 0.003032782 -0.000647895 5 6 -0.000524596 -0.003440961 0.000279171 6 6 0.002599542 0.002148493 0.000010801 7 1 0.001294582 0.005156329 0.005582327 8 1 0.000003916 -0.000374185 0.000005380 9 1 -0.000096193 0.000523436 0.000046475 10 6 -0.023587017 -0.033648832 -0.004029501 11 6 0.003845552 -0.005820594 0.005719389 12 1 0.000225660 -0.000316507 0.000011285 13 1 -0.000270275 0.000156508 -0.000045171 14 1 -0.000989624 -0.001493529 -0.000720136 15 8 0.000117981 0.004539609 -0.007108023 16 16 0.004435046 0.018433869 -0.003195313 17 8 0.005197806 -0.000251703 0.009002767 18 1 -0.000667751 -0.000777985 -0.000324896 19 1 0.001002172 0.006581703 -0.004698076 ------------------------------------------------------------------- Cartesian Forces: Max 0.033648832 RMS 0.006832189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021920412 RMS 0.003160541 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 4 5 DE= -7.65D-03 DEPred=-5.91D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.4270D+00 6.5500D-01 Trust test= 1.29D+00 RLast= 2.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01804 0.01816 0.01826 0.02010 0.02018 Eigenvalues --- 0.02121 0.02153 0.02198 0.02283 0.02343 Eigenvalues --- 0.04514 0.05194 0.06399 0.07857 0.08284 Eigenvalues --- 0.09287 0.11285 0.12668 0.13034 0.13310 Eigenvalues --- 0.15861 0.16000 0.16000 0.16027 0.16290 Eigenvalues --- 0.22000 0.22468 0.23253 0.23438 0.24616 Eigenvalues --- 0.24910 0.33302 0.33653 0.33677 0.33686 Eigenvalues --- 0.34030 0.37009 0.37230 0.37281 0.38404 Eigenvalues --- 0.39130 0.39973 0.40067 0.40996 0.42655 Eigenvalues --- 0.45182 0.48390 0.48566 0.53181 0.60808 Eigenvalues --- 1.16528 RFO step: Lambda=-2.49986854D-03 EMin= 1.80407988D-02 Quartic linear search produced a step of 0.56542. Iteration 1 RMS(Cart)= 0.02165800 RMS(Int)= 0.00089381 Iteration 2 RMS(Cart)= 0.00071786 RMS(Int)= 0.00051457 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00051457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63893 -0.00435 0.00456 -0.01440 -0.00984 2.62909 R2 2.64847 -0.00164 0.00135 -0.00780 -0.00645 2.64202 R3 2.05604 0.00033 -0.00046 0.00086 0.00039 2.05644 R4 2.66596 -0.00097 0.01515 -0.01511 0.00005 2.66601 R5 2.05801 -0.00050 0.00094 -0.00377 -0.00283 2.05518 R6 2.64520 -0.00105 0.01064 -0.01570 -0.00482 2.64038 R7 2.84593 -0.00973 -0.03527 -0.01036 -0.04552 2.80041 R8 2.66390 -0.00126 0.01241 -0.01439 -0.00198 2.66193 R9 2.84548 -0.00355 -0.01974 -0.00105 -0.02063 2.82485 R10 2.63795 -0.00404 0.00368 -0.01318 -0.00951 2.62844 R11 2.06052 -0.00039 0.00092 -0.00314 -0.00222 2.05830 R12 2.05532 0.00027 -0.00081 0.00077 -0.00004 2.05528 R13 2.13596 -0.00693 -0.02052 -0.01321 -0.03373 2.10223 R14 3.32261 0.02192 0.04169 0.02762 0.06918 3.39179 R15 2.14277 -0.00718 -0.02519 -0.01118 -0.03636 2.10641 R16 2.10821 -0.00110 -0.00616 0.00173 -0.00444 2.10378 R17 2.68240 -0.00149 -0.02265 0.00820 -0.01453 2.66787 R18 2.09991 0.00005 -0.00728 0.00677 -0.00051 2.09940 R19 3.16148 -0.00078 0.02263 0.00368 0.02609 3.18757 R20 2.74580 0.01037 -0.00585 0.02257 0.01671 2.76252 A1 2.09271 0.00000 0.00316 -0.00343 -0.00026 2.09245 A2 2.09682 -0.00019 -0.00450 0.00123 -0.00328 2.09354 A3 2.09365 0.00019 0.00134 0.00220 0.00353 2.09719 A4 2.10204 0.00125 -0.00115 0.00837 0.00723 2.10928 A5 2.08563 -0.00043 -0.00705 0.00175 -0.00530 2.08033 A6 2.09550 -0.00082 0.00820 -0.01012 -0.00193 2.09357 A7 2.09054 -0.00150 -0.00312 -0.00652 -0.00968 2.08086 A8 2.03416 0.00034 -0.00305 0.00093 -0.00221 2.03194 A9 2.15841 0.00116 0.00623 0.00578 0.01194 2.17036 A10 2.08249 -0.00027 0.00010 0.00231 0.00239 2.08488 A11 2.17733 0.00153 0.00737 -0.00074 0.00669 2.18402 A12 2.02336 -0.00125 -0.00748 -0.00156 -0.00908 2.01428 A13 2.10830 0.00072 -0.00100 0.00393 0.00293 2.11123 A14 2.08935 -0.00039 0.00736 -0.00589 0.00147 2.09082 A15 2.08553 -0.00034 -0.00636 0.00197 -0.00440 2.08113 A16 2.09029 -0.00019 0.00203 -0.00464 -0.00262 2.08767 A17 2.09477 0.00026 0.00201 0.00253 0.00454 2.09932 A18 2.09812 -0.00007 -0.00404 0.00212 -0.00192 2.09620 A19 1.85479 0.00414 0.02141 0.03130 0.05297 1.90776 A20 2.09271 -0.00336 -0.01548 -0.00567 -0.02152 2.07119 A21 1.85859 0.00355 0.01513 0.01945 0.03280 1.89139 A22 1.89712 -0.00138 -0.00320 -0.01839 -0.02134 1.87578 A23 1.80701 0.00023 0.00077 0.00968 0.00825 1.81526 A24 1.93154 -0.00246 -0.01463 -0.03158 -0.04590 1.88564 A25 1.94166 -0.00181 0.00195 -0.01148 -0.00992 1.93174 A26 2.04103 0.00523 0.01106 0.01524 0.02603 2.06706 A27 1.94818 -0.00284 -0.00811 -0.01744 -0.02532 1.92286 A28 1.80890 -0.00046 -0.00461 0.01685 0.01266 1.82157 A29 1.90611 0.00094 0.01302 -0.00636 0.00643 1.91254 A30 1.80710 -0.00089 -0.01301 0.00534 -0.00784 1.79926 A31 2.27000 -0.00522 -0.01682 -0.02047 -0.03810 2.23190 A32 1.82656 0.00065 0.00794 0.00609 0.01285 1.83941 A33 1.84915 0.00051 -0.02312 0.00455 -0.01918 1.82998 A34 1.87647 0.00081 0.03192 0.00664 0.03989 1.91636 D1 0.00302 -0.00005 -0.00050 -0.00411 -0.00470 -0.00168 D2 3.14006 -0.00003 -0.00119 -0.00425 -0.00556 3.13450 D3 -3.13759 -0.00004 -0.00009 -0.00185 -0.00195 -3.13954 D4 -0.00055 -0.00003 -0.00077 -0.00198 -0.00281 -0.00336 D5 -0.00070 -0.00003 -0.00142 0.00063 -0.00076 -0.00146 D6 -3.13999 -0.00002 0.00036 0.00012 0.00054 -3.13945 D7 3.13991 -0.00004 -0.00183 -0.00163 -0.00352 3.13640 D8 0.00062 -0.00002 -0.00005 -0.00214 -0.00221 -0.00159 D9 -0.00322 0.00013 0.00335 0.00409 0.00743 0.00421 D10 -3.13188 -0.00006 -0.00053 -0.01190 -0.01268 3.13862 D11 -3.14023 0.00012 0.00407 0.00419 0.00830 -3.13193 D12 0.01430 -0.00008 0.00019 -0.01180 -0.01181 0.00249 D13 0.00108 -0.00014 -0.00420 -0.00059 -0.00466 -0.00358 D14 -3.13714 -0.00007 -0.00312 -0.00333 -0.00652 3.13953 D15 3.12877 0.00007 -0.00015 0.01655 0.01702 -3.13739 D16 -0.00945 0.00013 0.00093 0.01381 0.01517 0.00572 D17 0.99790 0.00148 0.00982 0.01357 0.02428 1.02219 D18 -3.12842 0.00079 0.01341 0.01197 0.02561 -3.10281 D19 -0.92050 -0.00200 -0.00526 -0.01858 -0.02500 -0.94550 D20 -2.13020 0.00130 0.00590 -0.00300 0.00321 -2.12699 D21 0.02666 0.00061 0.00949 -0.00460 0.00453 0.03120 D22 2.23458 -0.00218 -0.00919 -0.03516 -0.04607 2.18850 D23 0.00123 0.00005 0.00228 -0.00290 -0.00074 0.00049 D24 3.13986 0.00005 0.00084 -0.00011 0.00066 3.14052 D25 3.13975 0.00000 0.00131 -0.00040 0.00097 3.14072 D26 -0.00480 0.00000 -0.00013 0.00240 0.00236 -0.00244 D27 -2.08485 -0.00154 -0.00144 -0.01493 -0.01583 -2.10068 D28 -0.01167 0.00019 0.00184 0.00947 0.01234 0.00068 D29 2.06430 0.00057 -0.01389 0.01386 0.00020 2.06450 D30 1.06001 -0.00148 -0.00040 -0.01759 -0.01764 1.04237 D31 3.13319 0.00025 0.00287 0.00681 0.01054 -3.13946 D32 -1.07403 0.00063 -0.01285 0.01120 -0.00160 -1.07563 D33 -0.00143 0.00003 0.00053 0.00290 0.00349 0.00206 D34 3.13785 0.00001 -0.00126 0.00342 0.00220 3.14006 D35 -3.14007 0.00003 0.00195 0.00012 0.00210 -3.13798 D36 -0.00079 0.00002 0.00017 0.00064 0.00081 0.00002 D37 -0.02081 -0.00155 -0.01919 -0.02124 -0.04120 -0.06200 D38 1.95958 -0.00016 0.01079 -0.00937 0.00086 1.96044 D39 2.11552 0.00037 -0.00415 0.00128 -0.00363 2.11189 D40 -2.18727 0.00177 0.02584 0.01315 0.03843 -2.14885 D41 -2.19436 -0.00142 -0.01300 -0.01407 -0.02779 -2.22215 D42 -0.21397 -0.00002 0.01698 -0.00219 0.01427 -0.19970 D43 0.01470 -0.00178 -0.01884 -0.04645 -0.06515 -0.05045 D44 2.15796 -0.00122 -0.01307 -0.03893 -0.05133 2.10663 D45 -2.13554 -0.00070 -0.00548 -0.03763 -0.04255 -2.17809 D46 0.00099 0.00230 0.02586 0.04949 0.07478 0.07577 D47 -1.95997 0.00109 0.03565 0.03889 0.07339 -1.88657 Item Value Threshold Converged? Maximum Force 0.021920 0.000450 NO RMS Force 0.003161 0.000300 NO Maximum Displacement 0.070872 0.001800 NO RMS Displacement 0.021855 0.001200 NO Predicted change in Energy=-2.465322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.252562 -1.363348 0.027169 2 6 0 -4.861706 -1.330691 0.020427 3 6 0 -4.166949 -0.103094 -0.005068 4 6 0 -4.892231 1.091074 -0.018545 5 6 0 -6.300137 1.046530 -0.010836 6 6 0 -6.977596 -0.168058 0.010568 7 1 0 -2.350972 -0.766837 -0.891301 8 1 0 -6.773492 -2.318535 0.048854 9 1 0 -4.308996 -2.267116 0.040231 10 6 0 -2.687180 -0.182770 -0.006211 11 6 0 -4.293951 2.460756 -0.043034 12 1 0 -6.871039 1.974080 -0.020254 13 1 0 -8.065033 -0.186086 0.017726 14 1 0 -4.613334 3.045305 0.848968 15 8 0 -2.887241 2.579728 -0.054556 16 16 0 -1.742621 1.343164 0.023023 17 8 0 -1.089362 1.354427 1.330756 18 1 0 -4.599286 2.995705 -0.967600 19 1 0 -2.368127 -0.802930 0.863319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391255 0.000000 3 C 2.437019 1.410792 0.000000 4 C 2.806560 2.422271 1.397231 0.000000 5 C 2.410648 2.778712 2.423254 1.408631 0.000000 6 C 1.398095 2.414292 2.811442 2.436187 1.390911 7 H 4.052384 2.730011 2.126907 3.266732 4.433894 8 H 1.088219 2.152108 3.421280 3.894756 3.398719 9 H 2.143459 1.087554 2.169153 3.408968 3.866200 10 C 3.755906 2.459064 1.481913 2.546582 3.816367 11 C 4.297076 3.834247 2.567274 1.494847 2.454762 12 H 3.394582 3.867891 3.409837 2.166883 1.089204 13 H 2.161270 3.401681 3.899035 3.420399 2.152910 14 H 4.774793 4.460663 3.292575 2.156242 2.753119 15 O 5.184584 4.381268 2.972816 2.497473 3.741719 16 S 5.259734 4.108309 2.823087 3.159956 4.567285 17 O 5.978651 4.812214 3.657913 4.043734 5.389512 18 H 4.766994 4.445533 3.273520 2.148055 2.758182 19 H 4.012736 2.684573 2.116512 3.276589 4.432307 6 7 8 9 10 6 C 0.000000 7 H 4.751584 0.000000 8 H 2.160481 4.780203 0.000000 9 H 3.395343 2.636749 2.465048 0.000000 10 C 4.290474 1.112454 4.611125 2.641390 0.000000 11 C 3.757059 3.861617 5.384997 4.728630 3.093752 12 H 2.145007 5.357458 4.294279 4.955348 4.707109 13 H 1.087610 5.814989 2.493268 4.294067 5.377908 14 H 4.076561 4.762273 5.837572 5.382239 3.855109 15 O 4.928040 3.491021 6.253529 5.051957 2.770154 16 S 5.448754 2.378695 6.222409 4.429526 1.794860 17 O 6.223516 3.320988 6.887906 5.014685 2.589107 18 H 4.077078 4.383772 5.831080 5.366309 3.831856 19 H 4.730481 1.755075 4.729445 2.566765 1.114664 11 12 13 14 15 11 C 0.000000 12 H 2.622739 0.000000 13 H 4.607660 2.468477 0.000000 14 H 1.113270 2.645809 4.800737 0.000000 15 O 1.411779 4.029719 5.870646 2.003126 0.000000 16 S 2.786155 5.167263 6.504732 3.438090 1.686791 17 O 3.657957 5.969672 7.263416 3.938219 2.579306 18 H 1.110955 2.664967 4.806877 1.817299 1.984385 19 H 3.896398 5.363646 5.792259 4.455342 3.543211 16 17 18 19 16 S 0.000000 17 O 1.461861 0.000000 18 H 3.445687 4.505086 0.000000 19 H 2.388111 2.551063 4.770739 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 -2.994530 -0.979962 0.078210 2 6 0 -1.710096 -1.493478 -0.070523 3 6 0 -0.590161 -0.637143 -0.123160 4 6 0 -0.781234 0.743024 -0.018842 5 6 0 -2.085895 1.252233 0.132179 6 6 0 -3.185182 0.401369 0.179438 7 1 0 0.736365 -1.890913 -1.215005 8 1 0 -3.847819 -1.654095 0.118980 9 1 0 -1.574182 -2.570169 -0.141494 10 6 0 0.731514 -1.288900 -0.279531 11 6 0 0.306865 1.767364 -0.055425 12 1 0 -2.241130 2.327130 0.215028 13 1 0 -4.186287 0.809606 0.297871 14 1 0 0.318148 2.362728 0.885205 15 8 0 1.639627 1.327183 -0.207432 16 16 0 2.202559 -0.260613 -0.292735 17 8 0 2.909565 -0.602248 0.940337 18 1 0 0.165351 2.445742 -0.923756 19 1 0 0.847376 -2.046755 0.529608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2748606 0.6892371 0.5557544 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 339.7339523623 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002052 0.000323 0.001093 Ang= -0.27 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) = -0.691313917425E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 0.001112424 -0.002697715 0.000089095 2 6 -0.002347358 -0.001173138 -0.000155279 3 6 -0.001138174 -0.000027627 0.000451903 4 6 -0.002043967 -0.001242409 0.000067218 5 6 -0.001708586 -0.000423301 -0.000072990 6 6 -0.001739366 0.001922764 0.000027246 7 1 0.000697926 0.000770477 -0.000782686 8 1 -0.000537086 -0.000450592 -0.000032680 9 1 0.000997577 -0.000460587 -0.000089075 10 6 -0.003343188 -0.009695724 -0.002685530 11 6 -0.000118016 0.001224919 0.003767395 12 1 -0.000015570 0.000792277 0.000037356 13 1 -0.000628181 -0.000265127 -0.000017061 14 1 -0.000729790 0.000375555 0.000476114 15 8 0.009928750 -0.004571569 -0.004724481 16 16 0.002243193 0.013855591 0.002259169 17 8 -0.001152955 0.000555189 0.000481985 18 1 -0.001023329 0.002007192 -0.001186262 19 1 0.001545697 -0.000496174 0.002088562 ------------------------------------------------------------------- Cartesian Forces: Max 0.013855591 RMS 0.003035608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010885047 RMS 0.001778895 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 4 5 6 DE= -2.69D-03 DEPred=-2.47D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.4270D+00 6.9574D-01 Trust test= 1.09D+00 RLast= 2.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01808 0.01818 0.01826 0.02009 0.02017 Eigenvalues --- 0.02087 0.02120 0.02152 0.02206 0.02288 Eigenvalues --- 0.04128 0.05042 0.06377 0.07933 0.07975 Eigenvalues --- 0.09601 0.11002 0.12764 0.13087 0.13317 Eigenvalues --- 0.15979 0.16000 0.16002 0.16095 0.16311 Eigenvalues --- 0.21999 0.22378 0.22989 0.23472 0.24609 Eigenvalues --- 0.24908 0.33651 0.33656 0.33681 0.33689 Eigenvalues --- 0.34064 0.37144 0.37231 0.37915 0.38789 Eigenvalues --- 0.39368 0.39932 0.40464 0.42445 0.43816 Eigenvalues --- 0.45863 0.48452 0.49481 0.53264 0.61431 Eigenvalues --- 1.16232 RFO step: Lambda=-9.14223302D-04 EMin= 1.80760838D-02 Quartic linear search produced a step of 0.14048. Iteration 1 RMS(Cart)= 0.01435789 RMS(Int)= 0.00027412 Iteration 2 RMS(Cart)= 0.00023073 RMS(Int)= 0.00015607 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00101 -0.00138 0.00305 0.00168 2.63077 R2 2.64202 0.00328 -0.00091 0.00830 0.00741 2.64942 R3 2.05644 0.00065 0.00006 0.00194 0.00200 2.05843 R4 2.66601 0.00282 0.00001 0.00903 0.00903 2.67504 R5 2.05518 0.00090 -0.00040 0.00296 0.00256 2.05774 R6 2.64038 0.00249 -0.00068 0.00736 0.00674 2.64712 R7 2.80041 0.00472 -0.00639 0.00591 -0.00041 2.80000 R8 2.66193 0.00253 -0.00028 0.00793 0.00764 2.66957 R9 2.82485 0.00523 -0.00290 0.00897 0.00607 2.83092 R10 2.62844 0.00144 -0.00134 0.00379 0.00246 2.63090 R11 2.05830 0.00068 -0.00031 0.00226 0.00195 2.06024 R12 2.05528 0.00063 -0.00001 0.00181 0.00181 2.05709 R13 2.10223 0.00043 -0.00474 -0.00305 -0.00779 2.09444 R14 3.39179 0.01089 0.00972 0.02224 0.03197 3.42376 R15 2.10641 0.00235 -0.00511 0.00181 -0.00330 2.10311 R16 2.10378 0.00079 -0.00062 0.00107 0.00045 2.10422 R17 2.66787 0.00526 -0.00204 0.00583 0.00372 2.67159 R18 2.09940 0.00223 -0.00007 0.00513 0.00506 2.10446 R19 3.18757 -0.00695 0.00367 0.00053 0.00412 3.19169 R20 2.76252 -0.00008 0.00235 -0.00614 -0.00379 2.75873 A1 2.09245 -0.00024 -0.00004 -0.00081 -0.00084 2.09161 A2 2.09354 0.00038 -0.00046 0.00149 0.00103 2.09457 A3 2.09719 -0.00015 0.00050 -0.00068 -0.00019 2.09700 A4 2.10928 0.00046 0.00102 0.00237 0.00338 2.11265 A5 2.08033 0.00041 -0.00075 0.00187 0.00113 2.08146 A6 2.09357 -0.00088 -0.00027 -0.00424 -0.00451 2.08906 A7 2.08086 -0.00028 -0.00136 -0.00230 -0.00368 2.07718 A8 2.03194 0.00135 -0.00031 0.00239 0.00211 2.03405 A9 2.17036 -0.00107 0.00168 -0.00014 0.00145 2.17181 A10 2.08488 -0.00022 0.00034 -0.00027 0.00010 2.08498 A11 2.18402 -0.00079 0.00094 -0.00166 -0.00086 2.18317 A12 2.01428 0.00100 -0.00128 0.00193 0.00075 2.01503 A13 2.11123 0.00027 0.00041 0.00109 0.00147 2.11271 A14 2.09082 -0.00055 0.00021 -0.00208 -0.00187 2.08895 A15 2.08113 0.00028 -0.00062 0.00100 0.00039 2.08153 A16 2.08767 0.00000 -0.00037 -0.00007 -0.00043 2.08723 A17 2.09932 -0.00026 0.00064 -0.00104 -0.00041 2.09891 A18 2.09620 0.00026 -0.00027 0.00111 0.00084 2.09704 A19 1.90776 0.00130 0.00744 0.01368 0.02120 1.92896 A20 2.07119 -0.00065 -0.00302 -0.00344 -0.00660 2.06460 A21 1.89139 0.00056 0.00461 0.00632 0.01051 1.90190 A22 1.87578 -0.00083 -0.00300 -0.01018 -0.01312 1.86266 A23 1.81526 0.00033 0.00116 0.00673 0.00732 1.82258 A24 1.88564 -0.00061 -0.00645 -0.01198 -0.01837 1.86727 A25 1.93174 -0.00018 -0.00139 -0.00044 -0.00190 1.92985 A26 2.06706 0.00121 0.00366 0.00606 0.00935 2.07641 A27 1.92286 -0.00023 -0.00356 -0.00098 -0.00441 1.91845 A28 1.82157 0.00002 0.00178 0.00396 0.00597 1.82753 A29 1.91254 -0.00053 0.00090 -0.00516 -0.00431 1.90823 A30 1.79926 -0.00040 -0.00110 -0.00424 -0.00534 1.79392 A31 2.23190 0.00058 -0.00535 -0.00630 -0.01216 2.21975 A32 1.83941 0.00063 0.00181 0.00318 0.00452 1.84393 A33 1.82998 0.00037 -0.00269 -0.00316 -0.00595 1.82403 A34 1.91636 -0.00077 0.00560 0.00138 0.00731 1.92367 D1 -0.00168 -0.00002 -0.00066 -0.00137 -0.00205 -0.00373 D2 3.13450 -0.00002 -0.00078 -0.00162 -0.00245 3.13205 D3 -3.13954 -0.00002 -0.00027 -0.00076 -0.00103 -3.14057 D4 -0.00336 -0.00002 -0.00039 -0.00101 -0.00143 -0.00479 D5 -0.00146 0.00005 -0.00011 0.00255 0.00247 0.00100 D6 -3.13945 0.00000 0.00008 0.00078 0.00087 -3.13858 D7 3.13640 0.00005 -0.00049 0.00195 0.00144 3.13784 D8 -0.00159 0.00000 -0.00031 0.00017 -0.00015 -0.00174 D9 0.00421 -0.00005 0.00104 -0.00256 -0.00154 0.00267 D10 3.13862 -0.00016 -0.00178 -0.01033 -0.01223 3.12639 D11 -3.13193 -0.00005 0.00117 -0.00233 -0.00115 -3.13308 D12 0.00249 -0.00016 -0.00166 -0.01010 -0.01185 -0.00936 D13 -0.00358 0.00008 -0.00066 0.00523 0.00463 0.00105 D14 3.13953 0.00018 -0.00092 0.00664 0.00574 -3.13792 D15 -3.13739 0.00020 0.00239 0.01365 0.01623 -3.12115 D16 0.00572 0.00030 0.00213 0.01506 0.01734 0.02306 D17 1.02219 0.00049 0.00341 0.00101 0.00466 1.02684 D18 -3.10281 0.00000 0.00360 -0.00361 0.00010 -3.10270 D19 -0.94550 -0.00084 -0.00351 -0.01711 -0.02086 -0.96636 D20 -2.12699 0.00038 0.00045 -0.00721 -0.00671 -2.13370 D21 0.03120 -0.00012 0.00064 -0.01183 -0.01126 0.01994 D22 2.18850 -0.00096 -0.00647 -0.02533 -0.03223 2.15628 D23 0.00049 -0.00005 -0.00010 -0.00410 -0.00426 -0.00377 D24 3.14052 -0.00002 0.00009 -0.00262 -0.00256 3.13796 D25 3.14072 -0.00014 0.00014 -0.00538 -0.00527 3.13545 D26 -0.00244 -0.00011 0.00033 -0.00390 -0.00357 -0.00601 D27 -2.10068 -0.00052 -0.00222 0.00437 0.00233 -2.09835 D28 0.00068 0.00027 0.00173 0.01398 0.01604 0.01672 D29 2.06450 0.00042 0.00003 0.01179 0.01188 2.07638 D30 1.04237 -0.00042 -0.00248 0.00573 0.00341 1.04578 D31 -3.13946 0.00037 0.00148 0.01534 0.01711 -3.12235 D32 -1.07563 0.00052 -0.00022 0.01316 0.01295 -1.06268 D33 0.00206 -0.00001 0.00049 0.00017 0.00068 0.00274 D34 3.14006 0.00004 0.00031 0.00194 0.00227 -3.14086 D35 -3.13798 -0.00005 0.00029 -0.00130 -0.00102 -3.13899 D36 0.00002 0.00000 0.00011 0.00047 0.00057 0.00059 D37 -0.06200 -0.00069 -0.00579 -0.01407 -0.02011 -0.08212 D38 1.96044 -0.00112 0.00012 -0.01253 -0.01258 1.94787 D39 2.11189 -0.00012 -0.00051 -0.00691 -0.00765 2.10424 D40 -2.14885 -0.00056 0.00540 -0.00537 -0.00011 -2.14896 D41 -2.22215 -0.00042 -0.00390 -0.00962 -0.01368 -2.23583 D42 -0.19970 -0.00086 0.00200 -0.00808 -0.00615 -0.20585 D43 -0.05045 -0.00136 -0.00915 -0.04735 -0.05644 -0.10689 D44 2.10663 -0.00076 -0.00721 -0.04064 -0.04763 2.05900 D45 -2.17809 -0.00149 -0.00598 -0.04646 -0.05223 -2.23032 D46 0.07577 0.00139 0.01050 0.04471 0.05494 0.13071 D47 -1.88657 0.00099 0.01031 0.04614 0.05623 -1.83035 Item Value Threshold Converged? Maximum Force 0.010885 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.068088 0.001800 NO RMS Displacement 0.014417 0.001200 NO Predicted change in Energy=-5.051802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.259673 -1.367627 0.022455 2 6 0 -4.867912 -1.337560 0.009740 3 6 0 -4.164402 -0.109393 -0.013212 4 6 0 -4.889674 1.089009 -0.019856 5 6 0 -6.301606 1.046739 -0.002286 6 6 0 -6.983473 -0.166907 0.017027 7 1 0 -2.323876 -0.770503 -0.879591 8 1 0 -6.783831 -2.322317 0.041061 9 1 0 -4.315169 -2.275653 0.023156 10 6 0 -2.685113 -0.193451 -0.004994 11 6 0 -4.286920 2.460168 -0.047950 12 1 0 -6.869740 1.977240 -0.003948 13 1 0 -8.071854 -0.182440 0.029724 14 1 0 -4.597005 3.042345 0.849166 15 8 0 -2.879683 2.588786 -0.090587 16 16 0 -1.737437 1.350354 0.028470 17 8 0 -1.111248 1.366613 1.347105 18 1 0 -4.611535 2.998555 -0.967155 19 1 0 -2.361667 -0.792653 0.875307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392143 0.000000 3 C 2.444296 1.415573 0.000000 4 C 2.813138 2.426847 1.400797 0.000000 5 C 2.414857 2.782176 2.429897 1.412673 0.000000 6 C 1.402014 2.417866 2.819820 2.441860 1.392211 7 H 4.081756 2.754012 2.138974 3.283329 4.460310 8 H 1.089276 2.154408 3.429488 3.902395 3.403668 9 H 2.146068 1.088910 2.171805 3.413628 3.871029 10 C 3.762569 2.464511 1.481698 2.550493 3.823231 11 C 4.306823 3.842345 2.572715 1.498058 2.461468 12 H 3.400149 3.872389 3.416574 2.170223 1.090235 13 H 2.165345 3.405869 3.908370 3.427143 2.155385 14 H 4.784952 4.467840 3.296103 2.157863 2.759181 15 O 5.204836 4.402194 2.989425 2.508864 3.754366 16 S 5.276179 4.126149 2.832447 3.163421 4.574359 17 O 5.978047 4.818052 3.653876 4.027673 5.372429 18 H 4.770664 4.452185 3.281658 2.149676 2.756248 19 H 4.031427 2.706916 2.122773 3.276094 4.435837 6 7 8 9 10 6 C 0.000000 7 H 4.783314 0.000000 8 H 2.164769 4.811125 0.000000 9 H 3.400984 2.654369 2.469168 0.000000 10 C 4.298499 1.108333 4.618840 2.644512 0.000000 11 C 3.765255 3.870710 5.395800 4.736439 3.099891 12 H 2.147264 5.383467 4.300651 4.961216 4.714128 13 H 1.088566 5.849095 2.497640 4.300496 5.386864 14 H 4.084971 4.763772 5.849345 5.389140 3.854256 15 O 4.944342 3.495178 6.275240 5.073099 2.790345 16 S 5.461053 2.380445 6.241375 4.448894 1.811778 17 O 6.213198 3.316008 6.891455 5.028325 2.595963 18 H 4.076133 4.409858 5.834986 5.374554 3.850423 19 H 4.742288 1.755444 4.753038 2.596463 1.112920 11 12 13 14 15 11 C 0.000000 12 H 2.627949 0.000000 13 H 4.616832 2.471929 0.000000 14 H 1.113508 2.650957 4.810956 0.000000 15 O 1.413745 4.037579 5.886664 2.009488 0.000000 16 S 2.781616 5.170548 6.517230 3.422500 1.688969 17 O 3.636885 5.946296 7.251558 3.899554 2.586122 18 H 1.113631 2.659012 4.804822 1.816906 1.983833 19 H 3.890996 5.363592 5.804619 4.438990 3.554634 16 17 18 19 16 S 0.000000 17 O 1.459855 0.000000 18 H 3.459519 4.502338 0.000000 19 H 2.387315 2.539404 4.778058 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 -3.006453 -0.971512 0.073562 2 6 0 -1.724534 -1.491744 -0.081699 3 6 0 -0.593087 -0.642507 -0.131388 4 6 0 -0.776958 0.741567 -0.018408 5 6 0 -2.081785 1.258209 0.143307 6 6 0 -3.187956 0.414012 0.187685 7 1 0 0.754186 -1.908426 -1.207267 8 1 0 -3.865169 -1.640658 0.110603 9 1 0 -1.593635 -2.569887 -0.160423 10 6 0 0.724821 -1.303353 -0.279137 11 6 0 0.319220 1.761884 -0.057472 12 1 0 -2.228834 2.334581 0.235022 13 1 0 -4.187029 0.827944 0.312137 14 1 0 0.340413 2.349788 0.887949 15 8 0 1.652268 1.328067 -0.240398 16 16 0 2.209890 -0.265538 -0.286203 17 8 0 2.893565 -0.596853 0.960391 18 1 0 0.164522 2.452215 -0.917521 19 1 0 0.851038 -2.045994 0.540097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2623290 0.6867553 0.5544125 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 339.3176258555 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000977 0.000420 0.001484 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) = -0.698498879528E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 0.001534087 0.000294298 0.000052436 2 6 -0.001456608 0.001608009 -0.000308150 3 6 -0.004890473 -0.000281975 0.000745166 4 6 -0.001235472 -0.003424381 0.000030022 5 6 0.000770644 -0.001779317 -0.000317034 6 6 0.001152268 0.001119300 -0.000053077 7 1 -0.000395046 -0.000290386 -0.001647141 8 1 -0.000161462 0.000316617 -0.000047035 9 1 0.000504270 0.000263554 -0.000123504 10 6 -0.000715065 -0.002437037 -0.001533244 11 6 -0.001808827 0.001073138 0.003056069 12 1 0.000413282 0.000129052 0.000059983 13 1 0.000171325 -0.000270125 0.000041446 14 1 -0.000260035 -0.000009304 0.000380186 15 8 0.008638487 -0.007736086 -0.004529272 16 16 -0.001581685 0.010801010 0.000655161 17 8 -0.000649394 0.000650713 0.001648932 18 1 -0.000579593 0.001391498 -0.000261916 19 1 0.000549298 -0.001418578 0.002150972 ------------------------------------------------------------------- Cartesian Forces: Max 0.010801010 RMS 0.002531936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008541668 RMS 0.001316355 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 4 5 6 7 DE= -7.18D-04 DEPred=-5.05D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.4270D+00 4.4403D-01 Trust test= 1.42D+00 RLast= 1.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00979 0.01813 0.01818 0.01850 0.02015 Eigenvalues --- 0.02020 0.02121 0.02152 0.02203 0.02289 Eigenvalues --- 0.03704 0.05087 0.06399 0.07913 0.08146 Eigenvalues --- 0.09766 0.12530 0.12797 0.13182 0.13321 Eigenvalues --- 0.15978 0.15996 0.16000 0.16023 0.16367 Eigenvalues --- 0.21997 0.22520 0.23355 0.24227 0.24616 Eigenvalues --- 0.24978 0.33648 0.33671 0.33685 0.33688 Eigenvalues --- 0.35913 0.37123 0.37232 0.38061 0.38818 Eigenvalues --- 0.39521 0.39985 0.40554 0.42426 0.43670 Eigenvalues --- 0.46884 0.48452 0.49470 0.56362 0.67577 Eigenvalues --- 1.06333 RFO step: Lambda=-8.93776103D-04 EMin= 9.78538738D-03 Quartic linear search produced a step of 0.83746. Iteration 1 RMS(Cart)= 0.02891080 RMS(Int)= 0.00104786 Iteration 2 RMS(Cart)= 0.00103376 RMS(Int)= 0.00045968 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00045968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63077 -0.00187 0.00141 -0.00605 -0.00457 2.62620 R2 2.64942 -0.00079 0.00620 -0.00311 0.00319 2.65262 R3 2.05843 -0.00020 0.00167 -0.00097 0.00070 2.05913 R4 2.67504 -0.00208 0.00757 -0.00439 0.00315 2.67819 R5 2.05774 0.00003 0.00215 0.00024 0.00239 2.06013 R6 2.64712 -0.00241 0.00564 -0.00624 -0.00043 2.64669 R7 2.80000 0.00239 -0.00034 -0.00263 -0.00256 2.79745 R8 2.66957 -0.00201 0.00640 -0.00500 0.00133 2.67089 R9 2.83092 0.00189 0.00508 -0.00016 0.00482 2.83574 R10 2.63090 -0.00168 0.00206 -0.00568 -0.00360 2.62730 R11 2.06024 -0.00011 0.00163 -0.00039 0.00124 2.06149 R12 2.05709 -0.00017 0.00151 -0.00093 0.00058 2.05767 R13 2.09444 0.00132 -0.00652 -0.00275 -0.00928 2.08517 R14 3.42376 0.00535 0.02677 0.02087 0.04780 3.47156 R15 2.10311 0.00262 -0.00276 0.00168 -0.00108 2.10203 R16 2.10422 0.00037 0.00038 -0.00073 -0.00035 2.10387 R17 2.67159 0.00343 0.00311 0.00316 0.00588 2.67747 R18 2.10446 0.00106 0.00423 0.00244 0.00667 2.11113 R19 3.19169 -0.00854 0.00345 -0.00668 -0.00357 3.18812 R20 2.75873 0.00122 -0.00317 0.00669 0.00351 2.76224 A1 2.09161 -0.00030 -0.00070 -0.00089 -0.00153 2.09007 A2 2.09457 0.00045 0.00086 0.00257 0.00340 2.09797 A3 2.09700 -0.00015 -0.00016 -0.00168 -0.00187 2.09513 A4 2.11265 -0.00003 0.00283 0.00064 0.00340 2.11605 A5 2.08146 0.00060 0.00094 0.00379 0.00477 2.08623 A6 2.08906 -0.00057 -0.00378 -0.00444 -0.00817 2.08089 A7 2.07718 0.00043 -0.00308 -0.00004 -0.00321 2.07397 A8 2.03405 0.00024 0.00176 -0.00108 0.00097 2.03502 A9 2.17181 -0.00067 0.00121 0.00102 0.00187 2.17367 A10 2.08498 -0.00002 0.00008 0.00001 0.00027 2.08525 A11 2.18317 -0.00017 -0.00072 0.00160 0.00008 2.18325 A12 2.01503 0.00018 0.00063 -0.00162 -0.00036 2.01467 A13 2.11271 0.00001 0.00123 0.00024 0.00130 2.11401 A14 2.08895 -0.00044 -0.00156 -0.00268 -0.00416 2.08480 A15 2.08153 0.00043 0.00033 0.00244 0.00285 2.08437 A16 2.08723 -0.00009 -0.00036 0.00003 -0.00031 2.08692 A17 2.09891 -0.00023 -0.00034 -0.00191 -0.00226 2.09665 A18 2.09704 0.00033 0.00071 0.00188 0.00258 2.09962 A19 1.92896 -0.00014 0.01775 0.00612 0.02413 1.95309 A20 2.06460 -0.00008 -0.00552 -0.00380 -0.00987 2.05473 A21 1.90190 -0.00055 0.00880 -0.00082 0.00745 1.90935 A22 1.86266 0.00008 -0.01099 -0.00368 -0.01444 1.84821 A23 1.82258 0.00039 0.00613 0.00758 0.01306 1.83563 A24 1.86727 0.00039 -0.01539 -0.00418 -0.01943 1.84784 A25 1.92985 0.00024 -0.00159 0.00095 -0.00042 1.92943 A26 2.07641 -0.00032 0.00783 0.00024 0.00615 2.08256 A27 1.91845 0.00015 -0.00369 -0.00079 -0.00396 1.91449 A28 1.82753 0.00033 0.00500 0.00726 0.01307 1.84060 A29 1.90823 -0.00043 -0.00361 -0.00284 -0.00657 1.90166 A30 1.79392 -0.00003 -0.00448 -0.00529 -0.00946 1.78446 A31 2.21975 0.00167 -0.01018 -0.00405 -0.01665 2.20309 A32 1.84393 -0.00056 0.00379 -0.00243 -0.00051 1.84342 A33 1.82403 0.00066 -0.00498 0.00179 -0.00317 1.82086 A34 1.92367 -0.00056 0.00612 0.00264 0.00952 1.93319 D1 -0.00373 0.00001 -0.00172 -0.00035 -0.00210 -0.00582 D2 3.13205 0.00001 -0.00205 -0.00099 -0.00315 3.12891 D3 -3.14057 0.00001 -0.00086 0.00017 -0.00067 -3.14124 D4 -0.00479 0.00000 -0.00119 -0.00048 -0.00172 -0.00651 D5 0.00100 0.00005 0.00207 0.00406 0.00618 0.00718 D6 -3.13858 0.00002 0.00073 0.00308 0.00384 -3.13474 D7 3.13784 0.00006 0.00121 0.00356 0.00477 -3.14058 D8 -0.00174 0.00003 -0.00013 0.00258 0.00243 0.00069 D9 0.00267 -0.00008 -0.00129 -0.00627 -0.00759 -0.00492 D10 3.12639 -0.00011 -0.01025 -0.01231 -0.02281 3.10358 D11 -3.13308 -0.00009 -0.00097 -0.00565 -0.00659 -3.13967 D12 -0.00936 -0.00011 -0.00992 -0.01170 -0.02180 -0.03117 D13 0.00105 0.00010 0.00388 0.00906 0.01303 0.01409 D14 -3.13792 0.00022 0.00481 0.01259 0.01744 -3.12047 D15 -3.12115 0.00011 0.01359 0.01564 0.02957 -3.09158 D16 0.02306 0.00024 0.01453 0.01917 0.03398 0.05704 D17 1.02684 -0.00012 0.00390 -0.00890 -0.00467 1.02217 D18 -3.10270 -0.00020 0.00009 -0.01163 -0.01134 -3.11405 D19 -0.96636 -0.00020 -0.01747 -0.02086 -0.03860 -1.00497 D20 -2.13370 -0.00013 -0.00562 -0.01533 -0.02091 -2.15461 D21 0.01994 -0.00021 -0.00943 -0.01805 -0.02758 -0.00765 D22 2.15628 -0.00021 -0.02699 -0.02729 -0.05485 2.10143 D23 -0.00377 -0.00004 -0.00357 -0.00549 -0.00918 -0.01295 D24 3.13796 -0.00003 -0.00214 -0.00527 -0.00747 3.13050 D25 3.13545 -0.00015 -0.00442 -0.00868 -0.01317 3.12227 D26 -0.00601 -0.00014 -0.00299 -0.00846 -0.01146 -0.01747 D27 -2.09835 -0.00010 0.00195 0.01866 0.02107 -2.07727 D28 0.01672 0.00032 0.01343 0.02970 0.04371 0.06042 D29 2.07638 0.00019 0.00995 0.02212 0.03208 2.10846 D30 1.04578 0.00002 0.00285 0.02206 0.02532 1.07110 D31 -3.12235 0.00044 0.01433 0.03310 0.04796 -3.07439 D32 -1.06268 0.00031 0.01085 0.02552 0.03632 -1.02636 D33 0.00274 -0.00004 0.00057 -0.00116 -0.00057 0.00217 D34 -3.14086 -0.00001 0.00190 -0.00018 0.00176 -3.13910 D35 -3.13899 -0.00004 -0.00085 -0.00138 -0.00228 -3.14127 D36 0.00059 -0.00001 0.00048 -0.00040 0.00005 0.00064 D37 -0.08212 -0.00049 -0.01684 -0.02152 -0.03882 -0.12094 D38 1.94787 -0.00107 -0.01053 -0.01880 -0.02974 1.91812 D39 2.10424 -0.00067 -0.00640 -0.01926 -0.02595 2.07829 D40 -2.14896 -0.00125 -0.00009 -0.01654 -0.01687 -2.16583 D41 -2.23583 -0.00002 -0.01146 -0.01414 -0.02579 -2.26162 D42 -0.20585 -0.00060 -0.00515 -0.01142 -0.01672 -0.22256 D43 -0.10689 -0.00142 -0.04727 -0.08083 -0.12791 -0.23480 D44 2.05900 -0.00103 -0.03989 -0.07325 -0.11283 1.94617 D45 -2.23032 -0.00140 -0.04374 -0.07577 -0.11902 -2.34934 D46 0.13071 0.00128 0.04601 0.07244 0.11761 0.24833 D47 -1.83035 0.00107 0.04709 0.07041 0.11721 -1.71314 Item Value Threshold Converged? Maximum Force 0.008542 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.159054 0.001800 NO RMS Displacement 0.029176 0.001200 NO Predicted change in Energy=-6.208069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.265162 -1.369217 0.009871 2 6 0 -4.875847 -1.343464 -0.012037 3 6 0 -4.163499 -0.118320 -0.024027 4 6 0 -4.884670 1.082298 -0.019454 5 6 0 -6.297152 1.045025 0.014242 6 6 0 -6.984029 -0.163686 0.027541 7 1 0 -2.293890 -0.785838 -0.852688 8 1 0 -6.795729 -2.320920 0.019160 9 1 0 -4.320961 -2.281856 -0.013683 10 6 0 -2.686260 -0.210265 0.003061 11 6 0 -4.276920 2.453828 -0.056627 12 1 0 -6.858196 1.980481 0.028329 13 1 0 -8.072568 -0.176728 0.051202 14 1 0 -4.553812 3.028797 0.855638 15 8 0 -2.871283 2.586916 -0.174754 16 16 0 -1.732580 1.359581 0.033200 17 8 0 -1.157929 1.407996 1.376346 18 1 0 -4.643454 3.003714 -0.957364 19 1 0 -2.367876 -0.777037 0.905677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389726 0.000000 3 C 2.445993 1.417237 0.000000 4 C 2.813635 2.425789 1.400569 0.000000 5 C 2.414457 2.779510 2.430496 1.413375 0.000000 6 C 1.403705 2.416169 2.821366 2.441719 1.390309 7 H 4.105526 2.772029 2.151208 3.300962 4.486616 8 H 1.089645 2.154609 3.432484 3.903272 3.402674 9 H 2.147879 1.090174 2.169282 3.411060 3.869657 10 C 3.761882 2.465494 1.480346 2.550340 3.822881 11 C 4.309663 3.844493 2.574854 1.500611 2.463957 12 H 3.401839 3.870394 3.416006 2.168829 1.090893 13 H 2.165746 3.403571 3.910229 3.428241 2.155493 14 H 4.794430 4.469142 3.290973 2.159655 2.771738 15 O 5.215696 4.415047 3.001807 2.518277 3.761611 16 S 5.290670 4.145918 2.845494 3.164701 4.575437 17 O 5.971934 4.829188 3.650225 3.992861 5.329042 18 H 4.763193 4.454841 3.293717 2.151674 2.741386 19 H 4.042522 2.730011 2.126622 3.263012 4.421965 6 7 8 9 10 6 C 0.000000 7 H 4.812409 0.000000 8 H 2.165454 4.835612 0.000000 9 H 3.402981 2.655375 2.475294 0.000000 10 C 4.298091 1.103424 4.619833 2.638942 0.000000 11 C 3.766550 3.880922 5.398922 4.736083 3.103410 12 H 2.147856 5.409399 4.301865 4.960528 4.712224 13 H 1.088874 5.880574 2.495778 4.302364 5.386628 14 H 4.096784 4.751532 5.860491 5.386368 3.834861 15 O 4.951910 3.488330 6.286949 5.082563 2.808928 16 S 5.467915 2.388031 6.259534 4.467883 1.837072 17 O 6.183276 3.327448 6.894314 5.054894 2.615431 18 H 4.059649 4.460057 5.825600 5.378827 3.883644 19 H 4.738796 1.759943 4.772354 2.631395 1.112347 11 12 13 14 15 11 C 0.000000 12 H 2.625692 0.000000 13 H 4.619350 2.475636 0.000000 14 H 1.113322 2.663380 4.827437 0.000000 15 O 1.416856 4.037880 5.894247 2.021848 0.000000 16 S 2.771121 5.163088 6.523498 3.379650 1.687081 17 O 3.588215 5.885400 7.216619 3.798704 2.594484 18 H 1.117162 2.631288 4.784479 1.815390 1.981612 19 H 3.874141 5.341968 5.799484 4.389213 3.568884 16 17 18 19 16 S 0.000000 17 O 1.461714 0.000000 18 H 3.486772 4.487918 0.000000 19 H 2.393733 2.541628 4.789912 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 -3.018703 -0.951737 0.062144 2 6 0 -1.745118 -1.482938 -0.102617 3 6 0 -0.599976 -0.648783 -0.140001 4 6 0 -0.768587 0.735815 -0.013304 5 6 0 -2.067012 1.264857 0.165118 6 6 0 -3.182188 0.435402 0.201811 7 1 0 0.765738 -1.942318 -1.183690 8 1 0 -3.887511 -1.608843 0.088796 9 1 0 -1.621169 -2.561763 -0.198816 10 6 0 0.709719 -1.326476 -0.269828 11 6 0 0.338792 1.747472 -0.059093 12 1 0 -2.196778 2.342497 0.274203 13 1 0 -4.176641 0.857610 0.337640 14 1 0 0.392115 2.312104 0.898943 15 8 0 1.663244 1.315237 -0.316934 16 16 0 2.217883 -0.277560 -0.276746 17 8 0 2.866581 -0.568325 1.000460 18 1 0 0.157419 2.466590 -0.894571 19 1 0 0.840546 -2.041872 0.571842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2546053 0.6852542 0.5552883 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 339.1581112185 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003049 0.000448 0.002573 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708137353294E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 0.000038214 0.000802368 0.000069378 2 6 0.001354924 0.001248217 -0.000347699 3 6 -0.005247421 -0.000654507 0.000988133 4 6 0.000978426 -0.002330677 -0.000420306 5 6 0.001210833 -0.000218607 -0.000633883 6 6 0.000793745 -0.000220609 -0.000117145 7 1 -0.001208590 -0.001374902 -0.002434430 8 1 0.000073011 0.000449540 -0.000041766 9 1 -0.000159986 0.000419547 -0.000100773 10 6 0.004396181 0.006689071 0.000712711 11 6 -0.002951321 0.002239364 0.002332337 12 1 0.000277359 -0.000242605 0.000032705 13 1 0.000339390 -0.000131383 0.000091888 14 1 0.000465995 -0.000441260 0.000403355 15 8 0.006183031 -0.010521458 -0.004157107 16 16 -0.004551326 0.005337172 0.001720978 17 8 -0.001867921 0.000192936 -0.000422034 18 1 0.000137701 0.000638022 0.000863258 19 1 -0.000262244 -0.001880227 0.001460400 ------------------------------------------------------------------- Cartesian Forces: Max 0.010521458 RMS 0.002532454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009011556 RMS 0.001289839 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= -9.64D-04 DEPred=-6.21D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 1.4270D+00 9.3787D-01 Trust test= 1.55D+00 RLast= 3.13D-01 DXMaxT set to 9.38D-01 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.01814 0.01823 0.01881 0.02016 Eigenvalues --- 0.02023 0.02123 0.02154 0.02204 0.02290 Eigenvalues --- 0.03694 0.05102 0.06426 0.07897 0.08329 Eigenvalues --- 0.09795 0.12776 0.12980 0.13299 0.13650 Eigenvalues --- 0.15944 0.15999 0.16000 0.16052 0.16358 Eigenvalues --- 0.22002 0.22518 0.23394 0.24545 0.24793 Eigenvalues --- 0.25594 0.33651 0.33664 0.33686 0.33696 Eigenvalues --- 0.37056 0.37231 0.37549 0.37925 0.39219 Eigenvalues --- 0.39563 0.40052 0.40739 0.42544 0.43292 Eigenvalues --- 0.47001 0.48453 0.49831 0.59818 0.85700 Eigenvalues --- 1.00485 RFO step: Lambda=-1.11832573D-03 EMin= 3.58050544D-03 Quartic linear search produced a step of 1.34006. Iteration 1 RMS(Cart)= 0.05275384 RMS(Int)= 0.01203492 Iteration 2 RMS(Cart)= 0.00962488 RMS(Int)= 0.00206419 Iteration 3 RMS(Cart)= 0.00017776 RMS(Int)= 0.00205860 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00205860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62620 -0.00074 -0.00612 0.00211 -0.00363 2.62257 R2 2.65262 -0.00121 0.00428 0.00424 0.00908 2.66169 R3 2.05913 -0.00043 0.00094 0.00042 0.00135 2.06048 R4 2.67819 -0.00260 0.00421 0.00256 0.00661 2.68480 R5 2.06013 -0.00044 0.00320 0.00029 0.00349 2.06363 R6 2.64669 -0.00284 -0.00058 0.00242 0.00253 2.64922 R7 2.79745 0.00141 -0.00342 0.00388 0.00252 2.79996 R8 2.67089 -0.00202 0.00178 0.00365 0.00505 2.67594 R9 2.83574 -0.00057 0.00647 0.00076 0.00657 2.84231 R10 2.62730 -0.00085 -0.00482 0.00212 -0.00253 2.62477 R11 2.06149 -0.00035 0.00167 0.00054 0.00221 2.06370 R12 2.05767 -0.00034 0.00078 0.00070 0.00148 2.05916 R13 2.08517 0.00218 -0.01243 0.00166 -0.01077 2.07439 R14 3.47156 -0.00285 0.06405 0.00644 0.07135 3.54291 R15 2.10203 0.00207 -0.00145 0.00217 0.00072 2.10275 R16 2.10387 -0.00001 -0.00047 -0.00086 -0.00133 2.10254 R17 2.67747 0.00120 0.00788 0.00282 0.00868 2.68615 R18 2.11113 -0.00043 0.00894 -0.00031 0.00863 2.11976 R19 3.18812 -0.00901 -0.00478 -0.01419 -0.02049 3.16763 R20 2.76224 -0.00112 0.00471 -0.00265 0.00206 2.76430 A1 2.09007 -0.00013 -0.00205 0.00028 -0.00145 2.08862 A2 2.09797 0.00022 0.00455 0.00098 0.00538 2.10334 A3 2.09513 -0.00009 -0.00251 -0.00127 -0.00394 2.09119 A4 2.11605 -0.00053 0.00455 -0.00083 0.00330 2.11935 A5 2.08623 0.00035 0.00640 0.00100 0.00760 2.09383 A6 2.08089 0.00019 -0.01095 -0.00017 -0.01091 2.06998 A7 2.07397 0.00092 -0.00430 0.00098 -0.00375 2.07022 A8 2.03502 -0.00027 0.00130 0.00029 0.00321 2.03823 A9 2.17367 -0.00065 0.00250 -0.00138 -0.00049 2.17319 A10 2.08525 0.00016 0.00036 -0.00015 0.00110 2.08635 A11 2.18325 -0.00020 0.00011 -0.00089 -0.00496 2.17829 A12 2.01467 0.00004 -0.00049 0.00103 0.00381 2.01848 A13 2.11401 -0.00031 0.00175 -0.00061 0.00029 2.11430 A14 2.08480 0.00004 -0.00557 -0.00008 -0.00523 2.07957 A15 2.08437 0.00027 0.00382 0.00069 0.00493 2.08931 A16 2.08692 -0.00011 -0.00042 0.00023 -0.00008 2.08684 A17 2.09665 -0.00008 -0.00303 -0.00113 -0.00421 2.09243 A18 2.09962 0.00020 0.00345 0.00090 0.00429 2.10391 A19 1.95309 -0.00150 0.03234 -0.00306 0.03002 1.98311 A20 2.05473 0.00048 -0.01322 -0.00187 -0.01749 2.03725 A21 1.90935 -0.00115 0.00998 -0.00293 0.00627 1.91562 A22 1.84821 0.00084 -0.01936 0.00089 -0.01752 1.83069 A23 1.83563 0.00038 0.01750 0.00547 0.02177 1.85740 A24 1.84784 0.00111 -0.02604 0.00274 -0.02270 1.82514 A25 1.92943 0.00083 -0.00056 0.00424 0.00540 1.93483 A26 2.08256 -0.00210 0.00824 -0.00936 -0.01060 2.07195 A27 1.91449 0.00067 -0.00530 0.00322 0.00033 1.91482 A28 1.84060 0.00053 0.01751 0.00751 0.02835 1.86895 A29 1.90166 -0.00026 -0.00880 -0.00046 -0.00972 1.89194 A30 1.78446 0.00034 -0.01268 -0.00534 -0.01563 1.76883 A31 2.20309 0.00305 -0.02232 0.00178 -0.03252 2.17057 A32 1.84342 -0.00080 -0.00068 -0.00612 -0.01557 1.82784 A33 1.82086 0.00006 -0.00425 0.00011 -0.00362 1.81724 A34 1.93319 -0.00030 0.01276 -0.00103 0.01425 1.94744 D1 -0.00582 0.00004 -0.00281 -0.00009 -0.00293 -0.00876 D2 3.12891 0.00006 -0.00422 -0.00033 -0.00468 3.12423 D3 -3.14124 0.00001 -0.00090 0.00014 -0.00072 3.14122 D4 -0.00651 0.00003 -0.00231 -0.00010 -0.00246 -0.00897 D5 0.00718 0.00002 0.00828 0.00375 0.01208 0.01926 D6 -3.13474 0.00003 0.00515 0.00375 0.00894 -3.12580 D7 -3.14058 0.00005 0.00639 0.00353 0.00992 -3.13066 D8 0.00069 0.00006 0.00326 0.00353 0.00677 0.00746 D9 -0.00492 -0.00007 -0.01017 -0.00593 -0.01610 -0.02102 D10 3.10358 0.00004 -0.03057 -0.00920 -0.04010 3.06349 D11 -3.13967 -0.00010 -0.00883 -0.00569 -0.01445 3.12906 D12 -0.03117 0.00001 -0.02922 -0.00897 -0.03845 -0.06962 D13 0.01409 0.00005 0.01747 0.00820 0.02574 0.03983 D14 -3.12047 0.00014 0.02337 0.00874 0.03206 -3.08841 D15 -3.09158 -0.00008 0.03963 0.01172 0.05168 -3.03991 D16 0.05704 0.00001 0.04553 0.01226 0.05799 0.11503 D17 1.02217 -0.00070 -0.00626 -0.01488 -0.02040 1.00178 D18 -3.11405 -0.00046 -0.01520 -0.01789 -0.03293 3.13621 D19 -1.00497 0.00043 -0.05173 -0.01798 -0.07036 -1.07533 D20 -2.15461 -0.00055 -0.02802 -0.01832 -0.04603 -2.20064 D21 -0.00765 -0.00031 -0.03696 -0.02133 -0.05856 -0.06621 D22 2.10143 0.00058 -0.07350 -0.02142 -0.09599 2.00544 D23 -0.01295 0.00002 -0.01230 -0.00469 -0.01715 -0.03010 D24 3.13050 -0.00001 -0.01001 -0.00465 -0.01474 3.11576 D25 3.12227 -0.00006 -0.01765 -0.00518 -0.02293 3.09934 D26 -0.01747 -0.00010 -0.01536 -0.00514 -0.02053 -0.03799 D27 -2.07727 0.00052 0.02824 0.04008 0.06983 -2.00744 D28 0.06042 0.00034 0.05857 0.04693 0.10598 0.16640 D29 2.10846 -0.00010 0.04298 0.03591 0.07829 2.18674 D30 1.07110 0.00061 0.03393 0.04061 0.07593 1.14703 D31 -3.07439 0.00042 0.06426 0.04745 0.11208 -2.96231 D32 -1.02636 -0.00002 0.04868 0.03643 0.08439 -0.94197 D33 0.00217 -0.00005 -0.00076 -0.00137 -0.00211 0.00006 D34 -3.13910 -0.00006 0.00236 -0.00137 0.00105 -3.13804 D35 -3.14127 -0.00002 -0.00306 -0.00141 -0.00454 3.13737 D36 0.00064 -0.00002 0.00007 -0.00141 -0.00138 -0.00074 D37 -0.12094 -0.00011 -0.05202 -0.01854 -0.07093 -0.19187 D38 1.91812 -0.00077 -0.03986 -0.02226 -0.06314 1.85498 D39 2.07829 -0.00106 -0.03478 -0.02327 -0.05818 2.02011 D40 -2.16583 -0.00171 -0.02261 -0.02699 -0.05040 -2.21623 D41 -2.26162 0.00018 -0.03457 -0.01564 -0.05016 -2.31179 D42 -0.22256 -0.00047 -0.02240 -0.01936 -0.04238 -0.26494 D43 -0.23480 -0.00147 -0.17140 -0.09903 -0.26907 -0.50387 D44 1.94617 -0.00140 -0.15120 -0.09350 -0.24440 1.70177 D45 -2.34934 -0.00136 -0.15949 -0.09343 -0.25143 -2.60077 D46 0.24833 0.00126 0.15761 0.08082 0.23497 0.48330 D47 -1.71314 0.00174 0.15707 0.08438 0.24100 -1.47214 Item Value Threshold Converged? Maximum Force 0.009012 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.327752 0.001800 NO RMS Displacement 0.060521 0.001200 NO Predicted change in Energy=-9.684702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.274339 -1.372953 -0.016881 2 6 0 -4.887067 -1.354971 -0.050882 3 6 0 -4.161464 -0.133563 -0.038471 4 6 0 -4.876601 1.072026 -0.016564 5 6 0 -6.291166 1.043684 0.041643 6 6 0 -6.986108 -0.158935 0.041761 7 1 0 -2.247744 -0.818314 -0.795248 8 1 0 -6.816153 -2.319111 -0.027345 9 1 0 -4.329925 -2.293727 -0.079959 10 6 0 -2.684649 -0.234952 0.025605 11 6 0 -4.254326 2.440420 -0.067024 12 1 0 -6.840860 1.986406 0.083043 13 1 0 -8.074916 -0.169346 0.083503 14 1 0 -4.440650 2.995462 0.879088 15 8 0 -2.865196 2.548988 -0.348193 16 16 0 -1.728336 1.377622 0.032893 17 8 0 -1.261720 1.509562 1.412985 18 1 0 -4.697509 3.026560 -0.914554 19 1 0 -2.383088 -0.743553 0.968234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387805 0.000000 3 C 2.449652 1.420737 0.000000 4 C 2.816308 2.427262 1.401908 0.000000 5 C 2.417404 2.780935 2.434741 1.416046 0.000000 6 C 1.408508 2.417656 2.825897 2.443089 1.388969 7 H 4.138471 2.794299 2.168851 3.330258 4.529534 8 H 1.090361 2.156732 3.438622 3.906634 3.404227 9 H 2.152336 1.092024 2.167120 3.410450 3.872927 10 C 3.765996 2.472032 1.481678 2.552376 3.826505 11 C 4.315644 3.847807 2.575816 1.504086 2.472125 12 H 3.408259 3.872989 3.418801 2.168946 1.092064 13 H 2.168139 3.403843 3.915517 3.432235 2.157535 14 H 4.821641 4.471063 3.272714 2.166068 2.816942 15 O 5.207076 4.406501 2.995382 2.517368 3.762337 16 S 5.313594 4.177519 2.865115 3.163449 4.575042 17 O 5.956489 4.846813 3.635257 3.911830 5.233828 18 H 4.758983 4.469863 3.322836 2.158394 2.717693 19 H 4.063057 2.771704 2.132642 3.237864 4.396119 6 7 8 9 10 6 C 0.000000 7 H 4.856692 0.000000 8 H 2.167954 4.869540 0.000000 9 H 3.409907 2.650275 2.486914 0.000000 10 C 4.302161 1.097722 4.627726 2.637543 0.000000 11 C 3.772415 3.895642 5.405337 4.734769 3.103238 12 H 2.150648 5.452941 4.307003 4.964968 4.712942 13 H 1.089658 5.928684 2.493644 4.308675 5.390978 14 H 4.138924 4.707135 5.891461 5.376574 3.774592 15 O 4.946394 3.452510 6.277849 5.066485 2.814719 16 S 5.477705 2.403692 6.289304 4.501090 1.874829 17 O 6.118231 3.356716 6.898189 5.109577 2.644405 18 H 4.037276 4.560551 5.818246 5.397881 3.946259 19 H 4.731588 1.770247 4.808911 2.700356 1.112728 11 12 13 14 15 11 C 0.000000 12 H 2.630363 0.000000 13 H 4.629304 2.483981 0.000000 14 H 1.112616 2.722662 4.884348 0.000000 15 O 1.421451 4.038361 5.892103 2.046365 0.000000 16 S 2.742289 5.148887 6.532592 3.269571 1.676238 17 O 3.465922 5.755253 7.141842 3.549442 2.598709 18 H 1.121730 2.582842 4.755714 1.812208 1.976413 19 H 3.835489 5.301695 5.788728 4.268693 3.578580 16 17 18 19 16 S 0.000000 17 O 1.462803 0.000000 18 H 3.525995 4.418525 0.000000 19 H 2.408931 2.555738 4.807825 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 -3.039006 -0.913799 0.039156 2 6 0 -1.778590 -1.467888 -0.135024 3 6 0 -0.609509 -0.660655 -0.145936 4 6 0 -0.750170 0.726679 -0.001494 5 6 0 -2.037804 1.280708 0.199094 6 6 0 -3.170326 0.476850 0.220117 7 1 0 0.778701 -2.011841 -1.121171 8 1 0 -3.926347 -1.547424 0.044702 9 1 0 -1.669706 -2.547319 -0.259472 10 6 0 0.689325 -1.367877 -0.236685 11 6 0 0.382229 1.714972 -0.058298 12 1 0 -2.137360 2.359674 0.335196 13 1 0 -4.156889 0.913882 0.371942 14 1 0 0.517179 2.219694 0.924025 15 8 0 1.663679 1.262081 -0.474590 16 16 0 2.230617 -0.300702 -0.259963 17 8 0 2.811901 -0.484293 1.069772 18 1 0 0.162904 2.497640 -0.831348 19 1 0 0.820107 -2.029313 0.648505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2510101 0.6838711 0.5591701 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 339.1525557317 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.008566 0.000780 0.004538 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722625064729E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 -0.001584890 0.003493581 0.000207570 2 6 0.004276174 0.002110278 -0.000345267 3 6 -0.005455629 -0.000917431 0.001579179 4 6 0.002292913 -0.002294816 -0.001207142 5 6 0.002978090 0.000458816 -0.001210082 6 6 0.002132857 -0.002693421 -0.000296480 7 1 -0.002168100 -0.002530913 -0.002810924 8 1 0.000600364 0.000850269 -0.000014947 9 1 -0.001229685 0.000851203 0.000009697 10 6 0.008716381 0.017850401 0.003309180 11 6 -0.004750239 0.003579999 0.000877456 12 1 0.000314314 -0.001057678 -0.000059598 13 1 0.000955420 0.000098535 0.000107262 14 1 0.001624377 -0.001267279 0.000218952 15 8 0.001367544 -0.010674930 -0.002498638 16 16 -0.007539516 -0.004803452 0.001735590 17 8 -0.002280451 -0.000413112 -0.001571713 18 1 0.001034970 -0.000623884 0.002257119 19 1 -0.001284894 -0.002016166 -0.000287215 ------------------------------------------------------------------- Cartesian Forces: Max 0.017850401 RMS 0.003748251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013605545 RMS 0.002118909 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.45D-03 DEPred=-9.68D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 1.5773D+00 1.9482D+00 Trust test= 1.50D+00 RLast= 6.49D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.01817 0.01833 0.01917 0.02018 Eigenvalues --- 0.02027 0.02126 0.02156 0.02205 0.02291 Eigenvalues --- 0.03741 0.05168 0.06495 0.07851 0.08371 Eigenvalues --- 0.09911 0.12657 0.12917 0.13184 0.13357 Eigenvalues --- 0.15960 0.16000 0.16003 0.16109 0.16278 Eigenvalues --- 0.22003 0.22450 0.23259 0.24160 0.24540 Eigenvalues --- 0.24772 0.33653 0.33673 0.33686 0.33698 Eigenvalues --- 0.36716 0.37227 0.37284 0.37987 0.39045 Eigenvalues --- 0.39549 0.39976 0.40419 0.42611 0.43239 Eigenvalues --- 0.47132 0.48453 0.49475 0.60162 0.92237 Eigenvalues --- 1.04026 RFO step: Lambda=-1.21626342D-03 EMin= 2.02602763D-03 Quartic linear search produced a step of 0.54328. Iteration 1 RMS(Cart)= 0.04995322 RMS(Int)= 0.00632163 Iteration 2 RMS(Cart)= 0.00600062 RMS(Int)= 0.00210286 Iteration 3 RMS(Cart)= 0.00006723 RMS(Int)= 0.00210205 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00210205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62257 -0.00117 -0.00197 -0.00053 -0.00210 2.62047 R2 2.66169 -0.00444 0.00493 -0.00295 0.00255 2.66424 R3 2.06048 -0.00104 0.00073 -0.00091 -0.00017 2.06031 R4 2.68480 -0.00509 0.00359 -0.00264 0.00079 2.68559 R5 2.06363 -0.00136 0.00190 -0.00125 0.00065 2.06427 R6 2.64922 -0.00507 0.00137 -0.00167 0.00026 2.64948 R7 2.79996 -0.00182 0.00137 0.00110 0.00451 2.80447 R8 2.67594 -0.00429 0.00274 -0.00236 -0.00001 2.67593 R9 2.84231 -0.00382 0.00357 -0.00001 0.00273 2.84504 R10 2.62477 -0.00158 -0.00138 -0.00063 -0.00184 2.62293 R11 2.06370 -0.00107 0.00120 -0.00109 0.00011 2.06381 R12 2.05916 -0.00095 0.00080 -0.00085 -0.00005 2.05911 R13 2.07439 0.00258 -0.00585 0.00261 -0.00324 2.07115 R14 3.54291 -0.01361 0.03876 -0.00152 0.03822 3.58113 R15 2.10275 0.00033 0.00039 0.00035 0.00074 2.10349 R16 2.10254 -0.00072 -0.00072 -0.00161 -0.00234 2.10020 R17 2.68615 -0.00138 0.00472 0.00292 0.00551 2.69166 R18 2.11976 -0.00244 0.00469 -0.00213 0.00256 2.12232 R19 3.16763 -0.00633 -0.01113 -0.01431 -0.02676 3.14087 R20 2.76430 -0.00225 0.00112 0.00095 0.00207 2.76637 A1 2.08862 0.00008 -0.00079 0.00065 0.00020 2.08882 A2 2.10334 -0.00014 0.00292 0.00000 0.00275 2.10609 A3 2.09119 0.00006 -0.00214 -0.00064 -0.00295 2.08824 A4 2.11935 -0.00106 0.00179 -0.00182 -0.00044 2.11891 A5 2.09383 -0.00011 0.00413 -0.00048 0.00385 2.09768 A6 2.06998 0.00117 -0.00593 0.00230 -0.00342 2.06655 A7 2.07022 0.00136 -0.00204 0.00174 -0.00073 2.06948 A8 2.03823 -0.00138 0.00174 -0.00029 0.00324 2.04147 A9 2.17319 0.00003 -0.00027 -0.00135 -0.00316 2.17003 A10 2.08635 0.00024 0.00060 -0.00048 0.00112 2.08747 A11 2.17829 0.00011 -0.00270 -0.00234 -0.00957 2.16872 A12 2.01848 -0.00035 0.00207 0.00281 0.00840 2.02688 A13 2.11430 -0.00051 0.00016 -0.00065 -0.00136 2.11294 A14 2.07957 0.00053 -0.00284 0.00048 -0.00193 2.07765 A15 2.08931 -0.00001 0.00268 0.00017 0.00328 2.09259 A16 2.08684 -0.00011 -0.00004 0.00045 0.00051 2.08735 A17 2.09243 0.00015 -0.00229 -0.00064 -0.00298 2.08945 A18 2.10391 -0.00004 0.00233 0.00019 0.00246 2.10637 A19 1.98311 -0.00312 0.01631 -0.00830 0.00844 1.99155 A20 2.03725 0.00129 -0.00950 -0.00094 -0.01279 2.02445 A21 1.91562 -0.00158 0.00341 -0.00340 0.00017 1.91580 A22 1.83069 0.00166 -0.00952 0.00487 -0.00388 1.82682 A23 1.85740 0.00036 0.01183 0.00234 0.01363 1.87103 A24 1.82514 0.00178 -0.01233 0.00708 -0.00453 1.82061 A25 1.93483 0.00138 0.00293 0.00469 0.00960 1.94443 A26 2.07195 -0.00394 -0.00576 -0.01564 -0.03079 2.04116 A27 1.91482 0.00107 0.00018 0.00510 0.00756 1.92238 A28 1.86895 0.00059 0.01540 0.00495 0.02321 1.89216 A29 1.89194 0.00010 -0.00528 0.00167 -0.00414 1.88780 A30 1.76883 0.00097 -0.00849 -0.00012 -0.00555 1.76328 A31 2.17057 0.00318 -0.01767 -0.00378 -0.03434 2.13624 A32 1.82784 -0.00098 -0.00846 -0.00966 -0.02659 1.80126 A33 1.81724 -0.00043 -0.00197 0.00147 0.00002 1.81726 A34 1.94744 -0.00005 0.00774 -0.00207 0.00747 1.95491 D1 -0.00876 0.00007 -0.00159 0.00115 -0.00039 -0.00914 D2 3.12423 0.00014 -0.00254 0.00081 -0.00157 3.12267 D3 3.14122 0.00000 -0.00039 0.00035 -0.00007 3.14116 D4 -0.00897 0.00007 -0.00134 0.00001 -0.00125 -0.01022 D5 0.01926 -0.00005 0.00656 0.00169 0.00817 0.02742 D6 -3.12580 0.00001 0.00485 0.00183 0.00663 -3.11917 D7 -3.13066 0.00003 0.00539 0.00248 0.00788 -3.12278 D8 0.00746 0.00008 0.00368 0.00263 0.00635 0.01381 D9 -0.02102 -0.00002 -0.00875 -0.00374 -0.01234 -0.03336 D10 3.06349 0.00030 -0.02178 -0.00195 -0.02342 3.04007 D11 3.12906 -0.00008 -0.00785 -0.00340 -0.01121 3.11785 D12 -0.06962 0.00024 -0.02089 -0.00161 -0.02229 -0.09191 D13 0.03983 -0.00007 0.01399 0.00348 0.01723 0.05706 D14 -3.08841 -0.00005 0.01742 0.00380 0.02088 -3.06754 D15 -3.03991 -0.00037 0.02807 0.00149 0.02896 -3.01095 D16 0.11503 -0.00036 0.03150 0.00181 0.03260 0.14763 D17 1.00178 -0.00146 -0.01108 -0.01635 -0.02715 0.97463 D18 3.13621 -0.00078 -0.01789 -0.01757 -0.03592 3.10028 D19 -1.07533 0.00122 -0.03823 -0.01153 -0.05033 -1.12567 D20 -2.20064 -0.00107 -0.02500 -0.01433 -0.03883 -2.23946 D21 -0.06621 -0.00039 -0.03181 -0.01554 -0.04760 -0.11381 D22 2.00544 0.00161 -0.05215 -0.00951 -0.06201 1.94343 D23 -0.03010 0.00014 -0.00932 -0.00068 -0.00982 -0.03992 D24 3.11576 0.00004 -0.00801 -0.00138 -0.00933 3.10643 D25 3.09934 0.00013 -0.01246 -0.00101 -0.01331 3.08603 D26 -0.03799 0.00003 -0.01115 -0.00171 -0.01281 -0.05081 D27 -2.00744 0.00146 0.03794 0.05029 0.08933 -1.91811 D28 0.16640 0.00026 0.05758 0.04852 0.10492 0.27133 D29 2.18674 -0.00023 0.04253 0.04199 0.08342 2.27016 D30 1.14703 0.00147 0.04125 0.05062 0.09291 1.23994 D31 -2.96231 0.00027 0.06089 0.04885 0.10850 -2.85381 D32 -0.94197 -0.00022 0.04585 0.04232 0.08700 -0.85497 D33 0.00006 -0.00007 -0.00115 -0.00191 -0.00310 -0.00305 D34 -3.13804 -0.00013 0.00057 -0.00205 -0.00154 -3.13959 D35 3.13737 0.00004 -0.00247 -0.00121 -0.00362 3.13375 D36 -0.00074 -0.00002 -0.00075 -0.00135 -0.00205 -0.00279 D37 -0.19187 0.00045 -0.03854 -0.01474 -0.05257 -0.24443 D38 1.85498 -0.00021 -0.03430 -0.02046 -0.05519 1.79979 D39 2.02011 -0.00139 -0.03161 -0.02236 -0.05356 1.96655 D40 -2.21623 -0.00205 -0.02738 -0.02809 -0.05618 -2.27241 D41 -2.31179 0.00034 -0.02725 -0.01513 -0.04178 -2.35356 D42 -0.26494 -0.00032 -0.02302 -0.02085 -0.04440 -0.30934 D43 -0.50387 -0.00121 -0.14618 -0.08960 -0.23386 -0.73773 D44 1.70177 -0.00186 -0.13278 -0.09089 -0.22419 1.47758 D45 -2.60077 -0.00113 -0.13659 -0.08736 -0.22295 -2.82372 D46 0.48330 0.00133 0.12766 0.06953 0.19384 0.67714 D47 -1.47214 0.00238 0.13093 0.07389 0.20470 -1.26744 Item Value Threshold Converged? Maximum Force 0.013606 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.271056 0.001800 NO RMS Displacement 0.053707 0.001200 NO Predicted change in Energy=-9.895734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.278337 -1.373703 -0.038603 2 6 0 -4.892182 -1.361119 -0.075050 3 6 0 -4.161544 -0.142627 -0.041470 4 6 0 -4.872901 1.065171 -0.010997 5 6 0 -6.287182 1.042529 0.055881 6 6 0 -6.985581 -0.156904 0.044488 7 1 0 -2.227581 -0.844996 -0.747759 8 1 0 -6.826847 -2.315566 -0.065402 9 1 0 -4.335379 -2.299772 -0.121547 10 6 0 -2.683856 -0.246231 0.048810 11 6 0 -4.233385 2.427018 -0.065912 12 1 0 -6.830440 1.988243 0.112699 13 1 0 -8.074025 -0.167104 0.094347 14 1 0 -4.319030 2.954970 0.908304 15 8 0 -2.875398 2.485790 -0.491630 16 16 0 -1.733168 1.392879 0.021560 17 8 0 -1.355225 1.609837 1.419089 18 1 0 -4.731987 3.057103 -0.850579 19 1 0 -2.397767 -0.714215 1.017406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386691 0.000000 3 C 2.448749 1.421155 0.000000 4 C 2.814982 2.427212 1.402046 0.000000 5 C 2.418095 2.782209 2.435653 1.416042 0.000000 6 C 1.409857 2.418003 2.825380 2.441303 1.387995 7 H 4.146211 2.796252 2.175404 3.345038 4.548511 8 H 1.090269 2.157311 3.438906 3.905157 3.403344 9 H 2.153966 1.092366 2.165619 3.409398 3.874531 10 C 3.768173 2.476897 1.484064 2.552502 3.826866 11 C 4.316023 3.845006 2.570765 1.505531 2.479863 12 H 3.410336 3.874315 3.418681 2.167791 1.092123 13 H 2.167499 3.402718 3.914914 3.431734 2.158125 14 H 4.844887 4.463643 3.243760 2.173298 2.873617 15 O 5.165358 4.363447 2.960641 2.497836 3.744735 16 S 5.321293 4.192041 2.873807 3.156957 4.567599 17 O 5.938300 4.854801 3.616599 3.836124 5.148239 18 H 4.762620 4.488629 3.349378 2.166229 2.701630 19 H 4.075403 2.798937 2.135144 3.217159 4.374726 6 7 8 9 10 6 C 0.000000 7 H 4.872339 0.000000 8 H 2.167278 4.876622 0.000000 9 H 3.412187 2.636537 2.492151 0.000000 10 C 4.302654 1.096006 4.632447 2.640754 0.000000 11 C 3.776694 3.897979 5.405381 4.728217 3.091999 12 H 2.151831 5.473019 4.307494 4.966616 4.710744 13 H 1.089634 5.945553 2.489350 4.309566 5.390942 14 H 4.188129 4.642892 5.917415 5.354733 3.695972 15 O 4.915777 3.402853 6.232868 5.016983 2.791541 16 S 5.476330 2.417515 6.301246 4.519696 1.895054 17 O 6.059026 3.388575 6.895734 5.151691 2.662313 18 H 4.026123 4.637779 5.819838 5.420783 3.989455 19 H 4.722838 1.778166 4.832551 2.750553 1.113119 11 12 13 14 15 11 C 0.000000 12 H 2.639909 0.000000 13 H 4.637420 2.488446 0.000000 14 H 1.111380 2.806194 4.950743 0.000000 15 O 1.424366 4.031764 5.865743 2.064950 0.000000 16 S 2.707061 5.132732 6.530338 3.148512 1.662079 17 O 3.340182 5.641615 7.074937 3.294605 2.594044 18 H 1.123082 2.544379 4.738946 1.809596 1.975390 19 H 3.796105 5.269759 5.776788 4.143195 3.570063 16 17 18 19 16 S 0.000000 17 O 1.463899 0.000000 18 H 3.538811 4.318390 0.000000 19 H 2.423478 2.578654 4.812565 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 -3.048186 -0.882684 0.022662 2 6 0 -1.797206 -1.456079 -0.148164 3 6 0 -0.614034 -0.668890 -0.137242 4 6 0 -0.734118 0.720149 0.010690 5 6 0 -2.012579 1.294022 0.214116 6 6 0 -3.156968 0.508638 0.222878 7 1 0 0.775869 -2.067510 -1.056162 8 1 0 -3.948171 -1.497985 0.011797 9 1 0 -1.701930 -2.535491 -0.286204 10 6 0 0.678503 -1.395793 -0.195613 11 6 0 0.422238 1.682209 -0.051776 12 1 0 -2.091895 2.373260 0.361382 13 1 0 -4.137898 0.956943 0.378123 14 1 0 0.640829 2.119091 0.946480 15 8 0 1.640042 1.192730 -0.605115 16 16 0 2.235999 -0.317599 -0.249804 17 8 0 2.768623 -0.390807 1.111795 18 1 0 0.187956 2.523201 -0.758288 19 1 0 0.804044 -2.014743 0.720998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2635934 0.6854652 0.5652034 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 339.6396893395 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009702 0.000282 0.003148 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.735914424251E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-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 -0.002589717 0.004120020 0.000267969 2 6 0.005683721 0.002148618 -0.000249457 3 6 -0.003639263 -0.001313850 0.001970207 4 6 0.002069106 -0.001439124 -0.001510376 5 6 0.003659503 0.001265264 -0.001434044 6 6 0.001985594 -0.003855540 -0.000375716 7 1 -0.002319136 -0.002628961 -0.002330334 8 1 0.000779939 0.000723138 0.000032041 9 1 -0.001566645 0.000863480 0.000108590 10 6 0.009721050 0.022113047 0.003912219 11 6 -0.005930772 0.003886911 -0.000547415 12 1 0.000193065 -0.001231336 -0.000138400 13 1 0.000972392 0.000294186 0.000083690 14 1 0.002081766 -0.001680992 0.000009160 15 8 -0.002607093 -0.005873498 -0.001339172 16 16 -0.006313942 -0.013595594 0.002274958 17 8 -0.002136758 -0.000611521 -0.001910995 18 1 0.001430823 -0.001472259 0.002711436 19 1 -0.001473633 -0.001711990 -0.001534359 ------------------------------------------------------------------- Cartesian Forces: Max 0.022113047 RMS 0.004404969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018585568 RMS 0.002448272 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 9 10 DE= -1.33D-03 DEPred=-9.90D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 2.6527D+00 1.7159D+00 Trust test= 1.34D+00 RLast= 5.72D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.01821 0.01837 0.01947 0.02020 Eigenvalues --- 0.02032 0.02127 0.02157 0.02207 0.02292 Eigenvalues --- 0.03813 0.05315 0.06597 0.07726 0.08226 Eigenvalues --- 0.09951 0.12168 0.12507 0.12921 0.13108 Eigenvalues --- 0.15944 0.16000 0.16006 0.16070 0.16182 Eigenvalues --- 0.21508 0.22001 0.22349 0.23214 0.24335 Eigenvalues --- 0.24728 0.33654 0.33671 0.33686 0.33698 Eigenvalues --- 0.35074 0.37142 0.37233 0.38058 0.38650 Eigenvalues --- 0.39521 0.39888 0.40381 0.42569 0.43274 Eigenvalues --- 0.47067 0.48449 0.48769 0.60134 0.70883 Eigenvalues --- 1.07090 RFO step: Lambda=-1.67212085D-03 EMin= 2.22318812D-03 Quartic linear search produced a step of 0.56018. Iteration 1 RMS(Cart)= 0.04542690 RMS(Int)= 0.00281243 Iteration 2 RMS(Cart)= 0.00269215 RMS(Int)= 0.00152154 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00152151 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00152151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62047 -0.00051 -0.00118 0.00236 0.00146 2.62192 R2 2.66424 -0.00495 0.00143 -0.00581 -0.00400 2.66024 R3 2.06031 -0.00102 -0.00010 -0.00130 -0.00140 2.05891 R4 2.68559 -0.00537 0.00044 -0.00714 -0.00680 2.67880 R5 2.06427 -0.00155 0.00036 -0.00291 -0.00255 2.06172 R6 2.64948 -0.00450 0.00015 -0.00175 -0.00144 2.64805 R7 2.80447 -0.00342 0.00253 0.00259 0.00637 2.81085 R8 2.67593 -0.00457 0.00000 -0.00581 -0.00608 2.66985 R9 2.84504 -0.00476 0.00153 -0.00154 -0.00075 2.84429 R10 2.62293 -0.00101 -0.00103 0.00175 0.00083 2.62376 R11 2.06381 -0.00117 0.00006 -0.00205 -0.00199 2.06183 R12 2.05911 -0.00097 -0.00003 -0.00126 -0.00128 2.05782 R13 2.07115 0.00216 -0.00182 0.00865 0.00684 2.07799 R14 3.58113 -0.01859 0.02141 -0.02919 -0.00696 3.57417 R15 2.10349 -0.00099 0.00041 0.00108 0.00150 2.10499 R16 2.10020 -0.00095 -0.00131 -0.00178 -0.00309 2.09711 R17 2.69166 -0.00168 0.00309 0.00425 0.00578 2.69745 R18 2.12232 -0.00336 0.00143 -0.00713 -0.00570 2.11662 R19 3.14087 -0.00054 -0.01499 -0.01462 -0.03014 3.11073 R20 2.76637 -0.00247 0.00116 0.00062 0.00178 2.76815 A1 2.08882 0.00018 0.00011 0.00137 0.00170 2.09052 A2 2.10609 -0.00041 0.00154 -0.00223 -0.00081 2.10529 A3 2.08824 0.00023 -0.00165 0.00088 -0.00088 2.08736 A4 2.11891 -0.00106 -0.00025 -0.00394 -0.00446 2.11445 A5 2.09768 -0.00041 0.00216 -0.00291 -0.00062 2.09707 A6 2.06655 0.00146 -0.00192 0.00686 0.00507 2.07162 A7 2.06948 0.00123 -0.00041 0.00424 0.00356 2.07305 A8 2.04147 -0.00198 0.00182 -0.00174 0.00144 2.04291 A9 2.17003 0.00077 -0.00177 -0.00163 -0.00452 2.16550 A10 2.08747 0.00034 0.00063 -0.00061 0.00081 2.08828 A11 2.16872 0.00012 -0.00536 -0.00341 -0.01214 2.15658 A12 2.02688 -0.00046 0.00471 0.00404 0.01133 2.03821 A13 2.11294 -0.00053 -0.00076 -0.00122 -0.00258 2.11036 A14 2.07765 0.00072 -0.00108 0.00240 0.00162 2.07927 A15 2.09259 -0.00019 0.00184 -0.00118 0.00096 2.09355 A16 2.08735 -0.00016 0.00029 0.00041 0.00076 2.08811 A17 2.08945 0.00038 -0.00167 0.00111 -0.00059 2.08886 A18 2.10637 -0.00022 0.00138 -0.00151 -0.00016 2.10621 A19 1.99155 -0.00348 0.00473 -0.02536 -0.02055 1.97099 A20 2.02445 0.00181 -0.00717 0.00594 -0.00281 2.02164 A21 1.91580 -0.00143 0.00010 -0.00713 -0.00647 1.90933 A22 1.82682 0.00163 -0.00217 0.01384 0.01191 1.83872 A23 1.87103 0.00024 0.00763 -0.00425 0.00294 1.87398 A24 1.82061 0.00165 -0.00254 0.02058 0.01870 1.83931 A25 1.94443 0.00118 0.00538 0.00461 0.01123 1.95565 A26 2.04116 -0.00428 -0.01725 -0.02023 -0.04362 1.99753 A27 1.92238 0.00122 0.00423 0.00772 0.01340 1.93578 A28 1.89216 0.00056 0.01300 -0.00208 0.01212 1.90429 A29 1.88780 0.00035 -0.00232 0.00435 0.00146 1.88926 A30 1.76328 0.00121 -0.00311 0.00734 0.00708 1.77036 A31 2.13624 0.00213 -0.01923 0.00518 -0.02385 2.11238 A32 1.80126 -0.00075 -0.01489 -0.00877 -0.02877 1.77249 A33 1.81726 -0.00061 0.00001 0.00464 0.00472 1.82198 A34 1.95491 -0.00019 0.00418 -0.01185 -0.00699 1.94792 D1 -0.00914 0.00008 -0.00022 0.00283 0.00273 -0.00641 D2 3.12267 0.00015 -0.00088 0.00332 0.00281 3.12547 D3 3.14116 0.00000 -0.00004 0.00110 0.00098 -3.14105 D4 -0.01022 0.00008 -0.00070 0.00158 0.00105 -0.00917 D5 0.02742 -0.00008 0.00457 -0.00232 0.00206 0.02949 D6 -3.11917 0.00000 0.00371 -0.00101 0.00259 -3.11658 D7 -3.12278 -0.00002 0.00441 -0.00062 0.00380 -3.11898 D8 0.01381 0.00006 0.00355 0.00069 0.00432 0.01813 D9 -0.03336 0.00002 -0.00691 0.00079 -0.00587 -0.03923 D10 3.04007 0.00043 -0.01312 0.01421 0.00189 3.04196 D11 3.11785 -0.00004 -0.00628 0.00036 -0.00592 3.11193 D12 -0.09191 0.00036 -0.01249 0.01378 0.00184 -0.09006 D13 0.05706 -0.00012 0.00965 -0.00487 0.00431 0.06138 D14 -3.06754 -0.00021 0.01170 -0.00671 0.00445 -3.06308 D15 -3.01095 -0.00044 0.01622 -0.01938 -0.00431 -3.01526 D16 0.14763 -0.00053 0.01826 -0.02122 -0.00417 0.14346 D17 0.97463 -0.00163 -0.01521 -0.02090 -0.03620 0.93843 D18 3.10028 -0.00082 -0.02012 -0.01835 -0.03935 3.06093 D19 -1.12567 0.00146 -0.02820 0.00698 -0.02180 -1.14746 D20 -2.23946 -0.00119 -0.02175 -0.00637 -0.02762 -2.26708 D21 -0.11381 -0.00038 -0.02667 -0.00383 -0.03077 -0.14458 D22 1.94343 0.00190 -0.03474 0.02150 -0.01322 1.93021 D23 -0.03992 0.00018 -0.00550 0.00562 0.00054 -0.03938 D24 3.10643 0.00006 -0.00522 0.00417 -0.00089 3.10553 D25 3.08603 0.00026 -0.00745 0.00725 0.00019 3.08623 D26 -0.05081 0.00015 -0.00718 0.00580 -0.00124 -0.05205 D27 -1.91811 0.00203 0.05004 0.05834 0.10877 -1.80934 D28 0.27133 0.00028 0.05878 0.04253 0.09925 0.37057 D29 2.27016 0.00001 0.04673 0.04475 0.09022 2.36039 D30 1.23994 0.00194 0.05205 0.05660 0.10899 1.34893 D31 -2.85381 0.00019 0.06078 0.04078 0.09947 -2.75434 D32 -0.85497 -0.00008 0.04873 0.04301 0.09045 -0.76453 D33 -0.00305 -0.00005 -0.00174 -0.00185 -0.00366 -0.00671 D34 -3.13959 -0.00013 -0.00086 -0.00318 -0.00419 3.13940 D35 3.13375 0.00007 -0.00203 -0.00037 -0.00221 3.13154 D36 -0.00279 -0.00002 -0.00115 -0.00170 -0.00274 -0.00553 D37 -0.24443 0.00081 -0.02945 0.00281 -0.02548 -0.26992 D38 1.79979 0.00005 -0.03092 -0.01198 -0.04273 1.75705 D39 1.96655 -0.00118 -0.03000 -0.01517 -0.04478 1.92177 D40 -2.27241 -0.00194 -0.03147 -0.02996 -0.06203 -2.33444 D41 -2.35356 0.00036 -0.02340 -0.00654 -0.02919 -2.38276 D42 -0.30934 -0.00040 -0.02487 -0.02133 -0.04644 -0.35578 D43 -0.73773 -0.00031 -0.13100 -0.05081 -0.18049 -0.91822 D44 1.47758 -0.00160 -0.12558 -0.06247 -0.18902 1.28856 D45 -2.82372 -0.00047 -0.12489 -0.05508 -0.17968 -3.00341 D46 0.67714 0.00103 0.10858 0.02956 0.13611 0.81325 D47 -1.26744 0.00221 0.11467 0.03368 0.14819 -1.11924 Item Value Threshold Converged? Maximum Force 0.018586 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.220705 0.001800 NO RMS Displacement 0.046260 0.001200 NO Predicted change in Energy=-1.360261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.276287 -1.372193 -0.051775 2 6 0 -4.889108 -1.361037 -0.077523 3 6 0 -4.164596 -0.143572 -0.029245 4 6 0 -4.875354 1.063784 -0.002498 5 6 0 -6.286997 1.042754 0.051343 6 6 0 -6.983796 -0.158005 0.031347 7 1 0 -2.241890 -0.866644 -0.719522 8 1 0 -6.824529 -2.313009 -0.088797 9 1 0 -4.334330 -2.299186 -0.126669 10 6 0 -2.683664 -0.241172 0.069650 11 6 0 -4.218563 2.417244 -0.049449 12 1 0 -6.830600 1.987173 0.106176 13 1 0 -8.071808 -0.169779 0.075072 14 1 0 -4.202238 2.907176 0.946158 15 8 0 -2.897691 2.414522 -0.590596 16 16 0 -1.742907 1.397934 -0.005141 17 8 0 -1.419674 1.696299 1.392091 18 1 0 -4.750356 3.095074 -0.765194 19 1 0 -2.407430 -0.696060 1.048205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387463 0.000000 3 C 2.443206 1.417558 0.000000 4 C 2.810521 2.426021 1.401285 0.000000 5 C 2.417172 2.783687 2.432787 1.412826 0.000000 6 C 1.407740 2.418028 2.819888 2.437097 1.388435 7 H 4.120416 2.768456 2.167052 3.343024 4.539045 8 H 1.089529 2.156904 3.432965 3.899931 3.401430 9 H 2.153165 1.091016 2.164480 3.408473 3.874682 10 C 3.768407 2.477850 1.487436 2.551788 3.825286 11 C 4.312085 3.837425 2.561464 1.505136 2.485519 12 H 3.408454 3.874745 3.415551 2.165051 1.091072 13 H 2.164668 3.401759 3.908692 3.427100 2.157858 14 H 4.859069 4.442674 3.203106 2.179708 2.936491 15 O 5.103377 4.299283 2.909297 2.466071 3.712308 16 S 5.312938 4.185181 2.870784 3.150221 4.558300 17 O 5.923435 4.852220 3.597210 3.779773 5.090733 18 H 4.774297 4.510994 3.372471 2.173354 2.690727 19 H 4.078623 2.805028 2.133958 3.208064 4.366721 6 7 8 9 10 6 C 0.000000 7 H 4.853004 0.000000 8 H 2.164218 4.846686 0.000000 9 H 3.410175 2.604219 2.490526 0.000000 10 C 4.301107 1.099624 4.632966 2.645498 0.000000 11 C 3.779544 3.891035 5.400732 4.718482 3.072015 12 H 2.151943 5.466472 4.304604 4.965728 4.707859 13 H 1.088954 5.924943 2.485154 4.306253 5.388620 14 H 4.239018 4.567184 5.932779 5.317387 3.603669 15 O 4.868364 3.348544 6.166150 4.949566 2.744895 16 S 5.467101 2.426446 6.292931 4.516518 1.891372 17 O 6.020757 3.421056 6.890576 5.173562 2.664641 18 H 4.025575 4.689318 5.831558 5.447828 4.012321 19 H 4.718753 1.783637 4.839221 2.768264 1.113911 11 12 13 14 15 11 C 0.000000 12 H 2.651777 0.000000 13 H 4.642811 2.488776 0.000000 14 H 1.109745 2.908653 5.019961 0.000000 15 O 1.427428 4.016951 5.821788 2.075130 0.000000 16 S 2.677654 5.122911 6.520671 3.038271 1.646127 17 O 3.229796 5.569229 7.033326 3.067205 2.575156 18 H 1.120066 2.512796 4.732584 1.806783 1.981415 19 H 3.765330 5.258478 5.771407 4.026792 3.549894 16 17 18 19 16 S 0.000000 17 O 1.464841 0.000000 18 H 3.535918 4.207600 0.000000 19 H 2.436378 2.610996 4.811488 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 -3.045982 -0.864840 0.013645 2 6 0 -1.797495 -1.450647 -0.138547 3 6 0 -0.613673 -0.671346 -0.111604 4 6 0 -0.724191 0.718886 0.024925 5 6 0 -1.997078 1.304297 0.206946 6 6 0 -3.146869 0.526010 0.206231 7 1 0 0.751757 -2.099642 -1.001373 8 1 0 -3.950335 -1.472091 -0.007956 9 1 0 -1.711256 -2.529896 -0.273088 10 6 0 0.679887 -1.404495 -0.152386 11 6 0 0.451743 1.656656 -0.031644 12 1 0 -2.070176 2.383954 0.346356 13 1 0 -4.125857 0.981036 0.348904 14 1 0 0.745795 2.017388 0.975798 15 8 0 1.600473 1.124672 -0.691161 16 16 0 2.233299 -0.330128 -0.252044 17 8 0 2.746092 -0.303346 1.119847 18 1 0 0.222038 2.547864 -0.670027 19 1 0 0.794684 -2.004305 0.779197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2907403 0.6895874 0.5716870 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 340.4956115899 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.009030 -0.000382 0.001328 Ang= 1.05 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) = -0.752657138465E-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 -0.002597700 0.003017125 0.000110241 2 6 0.004302124 0.001236130 -0.000090787 3 6 0.000273423 -0.001118630 0.001813690 4 6 0.000853216 0.000256889 -0.001030049 5 6 0.002661943 0.001539567 -0.001148827 6 6 0.001022910 -0.003497716 -0.000208882 7 1 -0.001516979 -0.001277797 -0.000719426 8 1 0.000611354 0.000230196 0.000073606 9 1 -0.001159068 0.000384040 0.000165696 10 6 0.007979746 0.018166086 0.002571054 11 6 -0.005003629 0.002591211 -0.000999480 12 1 -0.000119421 -0.000783716 -0.000166233 13 1 0.000526657 0.000401384 0.000007035 14 1 0.001711463 -0.001626434 0.000138684 15 8 -0.006779386 0.002434499 -0.003161567 16 16 -0.002072941 -0.019157927 0.004177579 17 8 -0.001278492 -0.000716783 -0.001226214 18 1 0.001426630 -0.001505486 0.001968046 19 1 -0.000841850 -0.000572638 -0.002274166 ------------------------------------------------------------------- Cartesian Forces: Max 0.019157927 RMS 0.004149202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017801917 RMS 0.002204153 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= -1.67D-03 DEPred=-1.36D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.8857D+00 1.4203D+00 Trust test= 1.23D+00 RLast= 4.73D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.01745 0.01826 0.01870 0.02019 Eigenvalues --- 0.02027 0.02126 0.02157 0.02205 0.02291 Eigenvalues --- 0.03791 0.05135 0.06669 0.07140 0.07976 Eigenvalues --- 0.09571 0.11415 0.12299 0.12855 0.12946 Eigenvalues --- 0.15831 0.15980 0.16000 0.16023 0.16090 Eigenvalues --- 0.19584 0.21995 0.22216 0.22969 0.24202 Eigenvalues --- 0.24709 0.32308 0.33654 0.33676 0.33688 Eigenvalues --- 0.33714 0.37080 0.37239 0.38044 0.38410 Eigenvalues --- 0.39485 0.39868 0.40350 0.42525 0.43301 Eigenvalues --- 0.45690 0.47591 0.48454 0.56445 0.62148 Eigenvalues --- 1.06370 RFO step: Lambda=-1.59321686D-03 EMin= 3.85814600D-03 Quartic linear search produced a step of 0.67159. Iteration 1 RMS(Cart)= 0.03878575 RMS(Int)= 0.00128243 Iteration 2 RMS(Cart)= 0.00111390 RMS(Int)= 0.00078376 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00078376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62192 0.00048 0.00098 0.00457 0.00569 2.62762 R2 2.66024 -0.00333 -0.00269 -0.00898 -0.01149 2.64876 R3 2.05891 -0.00051 -0.00094 -0.00109 -0.00203 2.05688 R4 2.67880 -0.00299 -0.00457 -0.00803 -0.01264 2.66616 R5 2.06172 -0.00093 -0.00171 -0.00329 -0.00500 2.05672 R6 2.64805 -0.00142 -0.00097 0.00007 -0.00105 2.64700 R7 2.81085 -0.00310 0.00428 -0.00063 0.00408 2.81493 R8 2.66985 -0.00265 -0.00408 -0.00646 -0.01068 2.65918 R9 2.84429 -0.00365 -0.00050 -0.00373 -0.00469 2.83960 R10 2.62376 0.00008 0.00056 0.00363 0.00424 2.62800 R11 2.06183 -0.00063 -0.00133 -0.00191 -0.00325 2.05858 R12 2.05782 -0.00053 -0.00086 -0.00124 -0.00210 2.05573 R13 2.07799 0.00063 0.00459 0.01025 0.01484 2.09283 R14 3.57417 -0.01780 -0.00467 -0.05892 -0.06308 3.51110 R15 2.10499 -0.00197 0.00100 -0.00123 -0.00022 2.10476 R16 2.09711 -0.00057 -0.00207 -0.00006 -0.00214 2.09498 R17 2.69745 -0.00116 0.00388 0.00260 0.00572 2.70317 R18 2.11662 -0.00285 -0.00383 -0.01074 -0.01456 2.10205 R19 3.11073 0.00736 -0.02024 0.00283 -0.01735 3.09338 R20 2.76815 -0.00160 0.00120 -0.00007 0.00112 2.76927 A1 2.09052 0.00027 0.00114 0.00151 0.00273 2.09326 A2 2.10529 -0.00056 -0.00054 -0.00496 -0.00555 2.09974 A3 2.08736 0.00029 -0.00059 0.00346 0.00282 2.09018 A4 2.11445 -0.00048 -0.00299 -0.00319 -0.00633 2.10812 A5 2.09707 -0.00058 -0.00041 -0.00659 -0.00693 2.09014 A6 2.07162 0.00107 0.00341 0.00979 0.01327 2.08489 A7 2.07305 0.00027 0.00239 0.00375 0.00602 2.07907 A8 2.04291 -0.00168 0.00097 -0.00412 -0.00246 2.04045 A9 2.16550 0.00142 -0.00304 0.00159 -0.00236 2.16314 A10 2.08828 0.00038 0.00054 -0.00095 0.00003 2.08831 A11 2.15658 -0.00015 -0.00815 0.00147 -0.00850 2.14808 A12 2.03821 -0.00023 0.00761 -0.00043 0.00854 2.04675 A13 2.11036 -0.00034 -0.00173 -0.00030 -0.00237 2.10799 A14 2.07927 0.00068 0.00109 0.00462 0.00587 2.08514 A15 2.09355 -0.00034 0.00065 -0.00431 -0.00350 2.09005 A16 2.08811 -0.00009 0.00051 0.00008 0.00058 2.08869 A17 2.08886 0.00046 -0.00040 0.00390 0.00351 2.09237 A18 2.10621 -0.00036 -0.00011 -0.00398 -0.00409 2.10212 A19 1.97099 -0.00221 -0.01380 -0.03192 -0.04591 1.92508 A20 2.02164 0.00167 -0.00189 0.01312 0.01045 2.03209 A21 1.90933 -0.00069 -0.00434 -0.00581 -0.01047 1.89886 A22 1.83872 0.00081 0.00800 0.01591 0.02390 1.86262 A23 1.87398 -0.00004 0.00198 -0.01343 -0.01281 1.86116 A24 1.83931 0.00058 0.01256 0.02416 0.03697 1.87627 A25 1.95565 0.00016 0.00754 -0.00328 0.00439 1.96005 A26 1.99753 -0.00306 -0.02930 -0.00233 -0.03445 1.96309 A27 1.93578 0.00138 0.00900 0.00654 0.01619 1.95197 A28 1.90429 0.00067 0.00814 -0.01472 -0.00671 1.89758 A29 1.88926 0.00053 0.00098 0.00893 0.00949 1.89875 A30 1.77036 0.00052 0.00475 0.00637 0.01300 1.78336 A31 2.11238 0.00000 -0.01602 0.02366 0.00282 2.11520 A32 1.77249 0.00005 -0.01932 0.01130 -0.00975 1.76274 A33 1.82198 -0.00089 0.00317 0.00276 0.00572 1.82770 A34 1.94792 -0.00008 -0.00469 -0.01667 -0.02123 1.92669 D1 -0.00641 0.00004 0.00183 0.00299 0.00492 -0.00149 D2 3.12547 0.00005 0.00189 0.00383 0.00601 3.13148 D3 -3.14105 0.00003 0.00065 0.00153 0.00212 -3.13893 D4 -0.00917 0.00003 0.00071 0.00237 0.00322 -0.00595 D5 0.02949 -0.00006 0.00139 -0.00827 -0.00704 0.02245 D6 -3.11658 -0.00002 0.00174 -0.00637 -0.00473 -3.12131 D7 -3.11898 -0.00005 0.00255 -0.00686 -0.00429 -3.12328 D8 0.01813 -0.00002 0.00290 -0.00496 -0.00199 0.01614 D9 -0.03923 0.00003 -0.00394 0.00979 0.00604 -0.03319 D10 3.04196 0.00028 0.00127 0.03131 0.03326 3.07522 D11 3.11193 0.00003 -0.00397 0.00906 0.00506 3.11699 D12 -0.09006 0.00029 0.00124 0.03058 0.03228 -0.05779 D13 0.06138 -0.00007 0.00290 -0.01723 -0.01473 0.04665 D14 -3.06308 -0.00021 0.00299 -0.02351 -0.02093 -3.08401 D15 -3.01526 -0.00022 -0.00290 -0.04017 -0.04401 -3.05927 D16 0.14346 -0.00036 -0.00280 -0.04645 -0.05021 0.09326 D17 0.93843 -0.00093 -0.02431 -0.00893 -0.03302 0.90540 D18 3.06093 -0.00034 -0.02643 -0.00322 -0.03034 3.03059 D19 -1.14746 0.00102 -0.01464 0.03256 0.01715 -1.13032 D20 -2.26708 -0.00072 -0.01855 0.01392 -0.00405 -2.27113 D21 -0.14458 -0.00013 -0.02067 0.01962 -0.00137 -0.14595 D22 1.93021 0.00123 -0.00888 0.05540 0.04612 1.97633 D23 -0.03938 0.00007 0.00036 0.01239 0.01306 -0.02631 D24 3.10553 0.00006 -0.00060 0.01168 0.01117 3.11670 D25 3.08623 0.00020 0.00013 0.01827 0.01875 3.10497 D26 -0.05205 0.00019 -0.00083 0.01756 0.01685 -0.03519 D27 -1.80934 0.00206 0.07305 0.03421 0.10724 -1.70210 D28 0.37057 0.00062 0.06665 0.00947 0.07472 0.44529 D29 2.36039 0.00030 0.06059 0.02042 0.08010 2.44049 D30 1.34893 0.00191 0.07320 0.02810 0.10125 1.45018 D31 -2.75434 0.00048 0.06680 0.00336 0.06873 -2.68561 D32 -0.76453 0.00015 0.06074 0.01432 0.07411 -0.69041 D33 -0.00671 0.00000 -0.00246 0.00066 -0.00187 -0.00858 D34 3.13940 -0.00004 -0.00282 -0.00128 -0.00421 3.13519 D35 3.13154 0.00001 -0.00149 0.00139 0.00004 3.13158 D36 -0.00553 -0.00002 -0.00184 -0.00054 -0.00230 -0.00783 D37 -0.26992 0.00057 -0.01711 0.02916 0.01288 -0.25704 D38 1.75705 0.00019 -0.02870 0.01630 -0.01200 1.74505 D39 1.92177 -0.00054 -0.03007 0.00908 -0.02105 1.90073 D40 -2.33444 -0.00092 -0.04166 -0.00377 -0.04593 -2.38037 D41 -2.38276 0.00000 -0.01960 0.01083 -0.00844 -2.39120 D42 -0.35578 -0.00039 -0.03119 -0.00203 -0.03332 -0.38911 D43 -0.91822 0.00085 -0.12122 0.04879 -0.07219 -0.99041 D44 1.28856 -0.00073 -0.12695 0.03052 -0.09695 1.19161 D45 -3.00341 0.00036 -0.12067 0.03801 -0.08274 -3.08614 D46 0.81325 0.00041 0.09141 -0.05745 0.03333 0.84658 D47 -1.11924 0.00143 0.09953 -0.06010 0.03918 -1.08007 Item Value Threshold Converged? Maximum Force 0.017802 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.165231 0.001800 NO RMS Displacement 0.038945 0.001200 NO Predicted change in Energy=-1.274439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.267881 -1.368609 -0.049144 2 6 0 -4.877490 -1.353458 -0.050957 3 6 0 -4.168528 -0.134563 -0.003842 4 6 0 -4.883408 1.069979 0.004539 5 6 0 -6.290230 1.044462 0.023073 6 6 0 -6.980445 -0.162658 0.001743 7 1 0 -2.292240 -0.878389 -0.722385 8 1 0 -6.806920 -2.313603 -0.083185 9 1 0 -4.327100 -2.291922 -0.080989 10 6 0 -2.683715 -0.221027 0.078323 11 6 0 -4.219505 2.417806 -0.019111 12 1 0 -6.842910 1.982721 0.053150 13 1 0 -8.068012 -0.176167 0.022237 14 1 0 -4.131125 2.861075 0.993177 15 8 0 -2.920914 2.377342 -0.617632 16 16 0 -1.753850 1.382848 -0.044451 17 8 0 -1.423337 1.728610 1.340724 18 1 0 -4.759273 3.133471 -0.677758 19 1 0 -2.404932 -0.696612 1.046121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390474 0.000000 3 C 2.435612 1.410870 0.000000 4 C 2.804703 2.424080 1.400730 0.000000 5 C 2.414254 2.784122 2.427435 1.407176 0.000000 6 C 1.401662 2.417272 2.812063 2.432482 1.390680 7 H 4.061931 2.712936 2.142437 3.322455 4.498554 8 H 1.088455 2.155369 3.422809 3.893099 3.399244 9 H 2.149454 1.088368 2.164554 3.408690 3.872488 10 C 3.765559 2.472198 1.489596 2.551624 3.822494 11 C 4.305076 3.828367 2.552923 1.502652 2.485107 12 H 3.401843 3.873474 3.411518 2.162200 1.089353 13 H 2.160436 3.401588 3.899793 3.419780 2.156489 14 H 4.852049 4.405629 3.157418 2.179761 2.983776 15 O 5.055444 4.250668 2.871052 2.438786 3.679587 16 S 5.286494 4.152655 2.852167 3.145540 4.549485 17 O 5.915582 4.833953 3.579853 3.767131 5.088312 18 H 4.789549 4.532040 3.388685 2.176910 2.683086 19 H 4.071063 2.783625 2.128049 3.216920 4.378756 6 7 8 9 10 6 C 0.000000 7 H 4.797489 0.000000 8 H 2.159603 4.780245 0.000000 9 H 3.403065 2.559319 2.479916 0.000000 10 C 4.297809 1.107480 4.626638 2.648528 0.000000 11 C 3.779156 3.882505 5.393056 4.711363 3.054763 12 H 2.150398 5.431022 4.298637 4.961840 4.707020 13 H 1.087843 5.865758 2.483968 4.299010 5.384775 14 H 4.271361 4.506466 5.924164 5.267410 3.525805 15 O 4.828563 3.317528 6.114870 4.905851 2.700395 16 S 5.450507 2.421292 6.260892 4.486300 1.857993 17 O 6.020899 3.436256 6.881131 5.159243 2.642592 18 H 4.032344 4.709911 5.849529 5.475198 4.016497 19 H 4.723468 1.781391 4.823638 2.740460 1.113792 11 12 13 14 15 11 C 0.000000 12 H 2.660220 0.000000 13 H 4.641272 2.482464 0.000000 14 H 1.108614 3.001488 5.066226 0.000000 15 O 1.430455 3.998465 5.781216 2.072031 0.000000 16 S 2.674179 5.125222 6.504123 2.985509 1.636946 17 O 3.184760 5.576216 7.036923 2.955568 2.549264 18 H 1.112359 2.489979 4.731960 1.805767 1.988695 19 H 3.758589 5.278301 5.778379 3.954703 3.533200 16 17 18 19 16 S 0.000000 17 O 1.465435 0.000000 18 H 3.535297 4.144439 0.000000 19 H 2.436680 2.632873 4.814999 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 -3.032162 -0.869081 0.012855 2 6 0 -1.776581 -1.453753 -0.109998 3 6 0 -0.606755 -0.665697 -0.077907 4 6 0 -0.724732 0.725097 0.039635 5 6 0 -1.998545 1.306297 0.180167 6 6 0 -3.144809 0.518889 0.172559 7 1 0 0.710880 -2.090143 -0.986108 8 1 0 -3.929427 -1.484797 -0.010478 9 1 0 -1.692030 -2.532784 -0.224394 10 6 0 0.694681 -1.388548 -0.129363 11 6 0 0.456284 1.653699 0.010222 12 1 0 -2.085238 2.386127 0.294801 13 1 0 -4.126465 0.973339 0.287579 14 1 0 0.791217 1.940732 1.027305 15 8 0 1.568196 1.101965 -0.700725 16 16 0 2.219815 -0.336834 -0.270794 17 8 0 2.753012 -0.268903 1.092506 18 1 0 0.241680 2.577871 -0.570461 19 1 0 0.798386 -2.006910 0.791184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3187522 0.6952341 0.5758902 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 341.3647554637 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002594 -0.000861 -0.001040 Ang= 0.34 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) = -0.767136035911E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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 -0.001037622 -0.000125137 -0.000120566 2 6 0.000167534 -0.000508901 0.000037654 3 6 0.003561842 0.000102602 0.001042750 4 6 -0.000551472 0.001719891 -0.000231568 5 6 0.000058495 0.001076019 -0.000556144 6 6 -0.000693245 -0.000980389 0.000122639 7 1 0.000543434 0.000777453 0.000973729 8 1 0.000089016 -0.000433300 0.000067283 9 1 -0.000013336 -0.000411718 0.000145803 10 6 0.003240172 0.005914150 -0.000363198 11 6 -0.000016794 0.000012978 0.000591621 12 1 -0.000407751 0.000177067 -0.000109486 13 1 -0.000270931 0.000293905 -0.000096728 14 1 0.000506322 -0.000941324 0.000675489 15 8 -0.009741571 0.008858192 -0.007102807 16 16 0.003224508 -0.015496644 0.005815818 17 8 0.000217035 -0.000695194 0.000390678 18 1 0.000604802 -0.000099960 0.000134271 19 1 0.000519561 0.000760309 -0.001417236 ------------------------------------------------------------------- Cartesian Forces: Max 0.015496644 RMS 0.003200093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012537453 RMS 0.001693602 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= -1.45D-03 DEPred=-1.27D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.8857D+00 9.3759D-01 Trust test= 1.14D+00 RLast= 3.13D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.01558 0.01830 0.01863 0.02017 Eigenvalues --- 0.02027 0.02124 0.02155 0.02202 0.02291 Eigenvalues --- 0.03708 0.05244 0.06815 0.07499 0.07919 Eigenvalues --- 0.09862 0.11470 0.12205 0.12641 0.13065 Eigenvalues --- 0.15731 0.15977 0.16000 0.16027 0.16074 Eigenvalues --- 0.20254 0.21993 0.22127 0.22891 0.24151 Eigenvalues --- 0.24713 0.30607 0.33654 0.33684 0.33702 Eigenvalues --- 0.33723 0.37047 0.37241 0.38001 0.38204 Eigenvalues --- 0.39467 0.39868 0.40307 0.42495 0.43287 Eigenvalues --- 0.44867 0.47403 0.48457 0.54476 0.62807 Eigenvalues --- 1.00843 RFO step: Lambda=-4.78374224D-04 EMin= 4.20007903D-03 Quartic linear search produced a step of 0.28018. Iteration 1 RMS(Cart)= 0.02164643 RMS(Int)= 0.00031494 Iteration 2 RMS(Cart)= 0.00033552 RMS(Int)= 0.00012969 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62762 0.00128 0.00159 0.00188 0.00350 2.63112 R2 2.64876 0.00053 -0.00322 0.00004 -0.00314 2.64562 R3 2.05688 0.00033 -0.00057 0.00073 0.00016 2.05705 R4 2.66616 0.00148 -0.00354 0.00137 -0.00218 2.66398 R5 2.05672 0.00034 -0.00140 0.00070 -0.00070 2.05601 R6 2.64700 0.00243 -0.00029 0.00324 0.00283 2.64983 R7 2.81493 -0.00023 0.00114 -0.00058 0.00060 2.81553 R8 2.65918 0.00097 -0.00299 0.00035 -0.00267 2.65650 R9 2.83960 -0.00056 -0.00131 -0.00104 -0.00247 2.83713 R10 2.62800 0.00127 0.00119 0.00192 0.00311 2.63112 R11 2.05858 0.00036 -0.00091 0.00078 -0.00013 2.05845 R12 2.05573 0.00027 -0.00059 0.00057 -0.00002 2.05571 R13 2.09283 -0.00097 0.00416 -0.00102 0.00313 2.09597 R14 3.51110 -0.00929 -0.01767 -0.01153 -0.02907 3.48203 R15 2.10476 -0.00143 -0.00006 -0.00246 -0.00252 2.10224 R16 2.09498 0.00028 -0.00060 0.00116 0.00056 2.09554 R17 2.70317 -0.00085 0.00160 -0.00109 0.00041 2.70358 R18 2.10205 -0.00044 -0.00408 -0.00128 -0.00536 2.09670 R19 3.09338 0.01254 -0.00486 0.01119 0.00641 3.09979 R20 2.76927 0.00025 0.00031 0.00105 0.00136 2.77063 A1 2.09326 0.00015 0.00077 0.00014 0.00091 2.09417 A2 2.09974 -0.00037 -0.00155 -0.00197 -0.00353 2.09621 A3 2.09018 0.00022 0.00079 0.00183 0.00262 2.09280 A4 2.10812 0.00042 -0.00177 0.00129 -0.00053 2.10759 A5 2.09014 -0.00044 -0.00194 -0.00189 -0.00380 2.08634 A6 2.08489 0.00001 0.00372 0.00059 0.00433 2.08922 A7 2.07907 -0.00094 0.00169 -0.00221 -0.00056 2.07851 A8 2.04045 -0.00023 -0.00069 0.00117 0.00064 2.04109 A9 2.16314 0.00116 -0.00066 0.00120 0.00025 2.16339 A10 2.08831 0.00031 0.00001 0.00137 0.00146 2.08977 A11 2.14808 -0.00034 -0.00238 -0.00190 -0.00469 2.14339 A12 2.04675 0.00003 0.00239 0.00057 0.00327 2.05001 A13 2.10799 0.00004 -0.00066 -0.00002 -0.00078 2.10721 A14 2.08514 0.00025 0.00165 0.00152 0.00321 2.08835 A15 2.09005 -0.00029 -0.00098 -0.00150 -0.00244 2.08762 A16 2.08869 0.00002 0.00016 -0.00021 -0.00006 2.08863 A17 2.09237 0.00029 0.00098 0.00204 0.00303 2.09540 A18 2.10212 -0.00031 -0.00114 -0.00183 -0.00297 2.09915 A19 1.92508 0.00061 -0.01286 0.00436 -0.00854 1.91654 A20 2.03209 0.00057 0.00293 -0.00166 0.00113 2.03323 A21 1.89886 0.00048 -0.00293 0.00502 0.00191 1.90077 A22 1.86262 -0.00059 0.00670 -0.00272 0.00398 1.86660 A23 1.86116 -0.00023 -0.00359 -0.00292 -0.00685 1.85431 A24 1.87627 -0.00095 0.01036 -0.00253 0.00783 1.88410 A25 1.96005 -0.00089 0.00123 -0.00484 -0.00370 1.95634 A26 1.96309 -0.00043 -0.00965 -0.00185 -0.01202 1.95107 A27 1.95197 0.00094 0.00454 0.00532 0.00998 1.96196 A28 1.89758 0.00091 -0.00188 0.00117 -0.00081 1.89676 A29 1.89875 0.00047 0.00266 0.00578 0.00835 1.90710 A30 1.78336 -0.00096 0.00364 -0.00531 -0.00132 1.78204 A31 2.11520 -0.00271 0.00079 -0.01171 -0.01149 2.10371 A32 1.76274 0.00104 -0.00273 0.00525 0.00244 1.76518 A33 1.82770 -0.00088 0.00160 -0.00422 -0.00267 1.82503 A34 1.92669 0.00058 -0.00595 0.00350 -0.00244 1.92425 D1 -0.00149 -0.00002 0.00138 0.00078 0.00217 0.00067 D2 3.13148 -0.00014 0.00168 0.00074 0.00246 3.13395 D3 -3.13893 0.00006 0.00060 0.00034 0.00093 -3.13800 D4 -0.00595 -0.00007 0.00090 0.00030 0.00123 -0.00473 D5 0.02245 0.00002 -0.00197 -0.00411 -0.00611 0.01634 D6 -3.12131 -0.00003 -0.00133 -0.00431 -0.00565 -3.12696 D7 -3.12328 -0.00006 -0.00120 -0.00368 -0.00489 -3.12817 D8 0.01614 -0.00010 -0.00056 -0.00388 -0.00443 0.01172 D9 -0.03319 -0.00002 0.00169 0.00597 0.00769 -0.02550 D10 3.07522 -0.00017 0.00932 0.01118 0.02060 3.09581 D11 3.11699 0.00011 0.00142 0.00602 0.00743 3.12442 D12 -0.05779 -0.00004 0.00904 0.01123 0.02034 -0.03745 D13 0.04665 0.00008 -0.00413 -0.00925 -0.01344 0.03321 D14 -3.08401 -0.00001 -0.00586 -0.01313 -0.01906 -3.10307 D15 -3.05927 0.00027 -0.01233 -0.01485 -0.02732 -3.08659 D16 0.09326 0.00018 -0.01407 -0.01873 -0.03293 0.06032 D17 0.90540 0.00037 -0.00925 0.00236 -0.00682 0.89858 D18 3.03059 0.00050 -0.00850 0.00102 -0.00759 3.02299 D19 -1.13032 0.00002 0.00480 0.00048 0.00512 -1.12520 D20 -2.27113 0.00016 -0.00113 0.00778 0.00676 -2.26437 D21 -0.14595 0.00029 -0.00038 0.00644 0.00599 -0.13996 D22 1.97633 -0.00019 0.01292 0.00591 0.01870 1.99503 D23 -0.02631 -0.00011 0.00366 0.00597 0.00967 -0.01665 D24 3.11670 0.00001 0.00313 0.00569 0.00882 3.12553 D25 3.10497 -0.00003 0.00525 0.00961 0.01494 3.11991 D26 -0.03519 0.00010 0.00472 0.00933 0.01409 -0.02110 D27 -1.70210 0.00112 0.03005 0.02999 0.06003 -1.64207 D28 0.44529 0.00132 0.02094 0.02646 0.04724 0.49254 D29 2.44049 0.00046 0.02244 0.02205 0.04432 2.48481 D30 1.45018 0.00103 0.02837 0.02619 0.05454 1.50472 D31 -2.68561 0.00123 0.01926 0.02266 0.04176 -2.64385 D32 -0.69041 0.00037 0.02077 0.01824 0.03884 -0.65158 D33 -0.00858 0.00005 -0.00053 0.00074 0.00021 -0.00838 D34 3.13519 0.00009 -0.00118 0.00093 -0.00026 3.13493 D35 3.13158 -0.00008 0.00001 0.00102 0.00106 3.13263 D36 -0.00783 -0.00003 -0.00064 0.00122 0.00059 -0.00725 D37 -0.25704 -0.00054 0.00361 -0.00148 0.00224 -0.25480 D38 1.74505 0.00018 -0.00336 0.00289 -0.00038 1.74467 D39 1.90073 0.00018 -0.00590 0.00092 -0.00504 1.89569 D40 -2.38037 0.00091 -0.01287 0.00530 -0.00766 -2.38802 D41 -2.39120 -0.00081 -0.00237 -0.00493 -0.00729 -2.39849 D42 -0.38911 -0.00008 -0.00934 -0.00055 -0.00991 -0.39902 D43 -0.99041 0.00078 -0.02023 -0.01406 -0.03426 -1.02466 D44 1.19161 0.00001 -0.02716 -0.02073 -0.04791 1.14370 D45 -3.08614 0.00045 -0.02318 -0.01627 -0.03945 -3.12559 D46 0.84658 0.00030 0.00934 0.00419 0.01349 0.86006 D47 -1.08007 0.00060 0.01098 0.00525 0.01618 -1.06389 Item Value Threshold Converged? Maximum Force 0.012537 0.000450 NO RMS Force 0.001694 0.000300 NO Maximum Displacement 0.093191 0.001800 NO RMS Displacement 0.021667 0.001200 NO Predicted change in Energy=-3.253337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.266715 -1.367658 -0.044007 2 6 0 -4.874532 -1.350941 -0.032875 3 6 0 -4.168518 -0.131438 0.007771 4 6 0 -4.887067 1.072691 0.005819 5 6 0 -6.292572 1.045918 0.004156 6 6 0 -6.981194 -0.164036 -0.015499 7 1 0 -2.304655 -0.878298 -0.725919 8 1 0 -6.801149 -2.315558 -0.072107 9 1 0 -4.326680 -2.290815 -0.047972 10 6 0 -2.682512 -0.213607 0.077571 11 6 0 -4.220308 2.417836 -0.001309 12 1 0 -6.849451 1.981995 0.017848 13 1 0 -8.068948 -0.176096 -0.010388 14 1 0 -4.097219 2.827694 1.021701 15 8 0 -2.937803 2.371465 -0.633648 16 16 0 -1.763663 1.377193 -0.064853 17 8 0 -1.423728 1.731647 1.316602 18 1 0 -4.762372 3.155341 -0.628443 19 1 0 -2.392729 -0.692028 1.039187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392328 0.000000 3 C 2.435848 1.409715 0.000000 4 C 2.803787 2.423974 1.402227 0.000000 5 C 2.414196 2.785165 2.428535 1.405761 0.000000 6 C 1.400000 2.418072 2.812961 2.432143 1.392328 7 H 4.049988 2.703326 2.137777 3.318230 4.487661 8 H 1.088542 2.154966 3.421624 3.892303 3.400587 9 H 2.148482 1.087995 2.165880 3.410294 3.873144 10 C 3.767377 2.471980 1.489912 2.553384 3.824176 11 C 4.303438 3.825270 2.549816 1.501343 2.485249 12 H 3.400527 3.874447 3.413810 2.162852 1.089284 13 H 2.160786 3.403683 3.900728 3.418202 2.156164 14 H 4.841842 4.379194 3.128833 2.176215 3.004945 15 O 5.040871 4.238886 2.861922 2.428036 3.663105 16 S 5.273720 4.137783 2.839818 3.139007 4.541532 17 O 5.908593 4.819905 3.566230 3.761261 5.089045 18 H 4.802306 4.546852 3.400050 2.180657 2.681671 19 H 4.078916 2.782595 2.128734 3.225493 4.393236 6 7 8 9 10 6 C 0.000000 7 H 4.783815 0.000000 8 H 2.159785 4.765674 0.000000 9 H 3.401572 2.558008 2.474711 0.000000 10 C 4.299975 1.109138 4.626422 2.652140 0.000000 11 C 3.780047 3.880630 5.391732 4.710084 3.048857 12 H 2.150329 5.421221 4.298766 4.962420 4.710373 13 H 1.087833 5.850825 2.487654 4.298607 5.387285 14 H 4.282937 4.472342 5.912758 5.234118 3.484579 15 O 4.812472 3.312152 6.099915 4.899883 2.693251 16 S 5.440630 2.411829 6.246017 4.474776 1.842610 17 O 6.021091 3.429247 6.872048 5.144841 2.627497 18 H 4.039448 4.724417 5.864884 5.494305 4.021701 19 H 4.737632 1.777092 4.827525 2.734630 1.112460 11 12 13 14 15 11 C 0.000000 12 H 2.665092 0.000000 13 H 4.641185 2.478977 0.000000 14 H 1.108911 3.049214 5.085528 0.000000 15 O 1.430672 3.984610 5.762566 2.071852 0.000000 16 S 2.668723 5.122290 6.494020 2.954663 1.640338 17 O 3.166797 5.584613 7.039839 2.904452 2.550542 18 H 1.109524 2.479987 4.734334 1.809076 1.985834 19 H 3.754189 5.296782 5.795452 3.910760 3.532772 16 17 18 19 16 S 0.000000 17 O 1.466155 0.000000 18 H 3.531529 4.117845 0.000000 19 H 2.428231 2.624904 4.816477 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 -3.026730 -0.872085 0.013441 2 6 0 -1.767529 -1.456171 -0.095338 3 6 0 -0.600912 -0.665390 -0.064244 4 6 0 -0.723893 0.726983 0.047169 5 6 0 -1.998870 1.307029 0.166099 6 6 0 -3.144456 0.515776 0.154798 7 1 0 0.706158 -2.082780 -0.987643 8 1 0 -3.920427 -1.493173 -0.008493 9 1 0 -1.684218 -2.536130 -0.197718 10 6 0 0.703171 -1.383216 -0.126951 11 6 0 0.459158 1.651302 0.039447 12 1 0 -2.092027 2.387556 0.267701 13 1 0 -4.127048 0.971994 0.253576 14 1 0 0.808841 1.889662 1.064430 15 8 0 1.553983 1.106344 -0.702983 16 16 0 2.211412 -0.335949 -0.280741 17 8 0 2.753321 -0.267790 1.079883 18 1 0 0.254835 2.595353 -0.506504 19 1 0 0.813229 -2.011083 0.784771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3239372 0.6981369 0.5776389 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 341.6373514586 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000758 -0.000337 -0.000533 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) = -0.771961963117E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 -0.000038853 -0.000660697 -0.000096626 2 6 -0.001022976 -0.000399972 0.000077622 3 6 0.002504273 0.000067088 0.000531731 4 6 -0.001183213 0.000897087 -0.000015765 5 6 -0.000493344 0.000190660 -0.000307008 6 6 -0.000630698 0.000025465 0.000122370 7 1 0.000780897 0.000768287 0.000920536 8 1 -0.000072914 -0.000319718 0.000058411 9 1 0.000310218 -0.000362437 0.000096101 10 6 0.000749578 0.001933608 -0.001301203 11 6 0.001524854 -0.000451506 0.000873068 12 1 -0.000205916 0.000282732 -0.000073647 13 1 -0.000277164 0.000084327 -0.000103936 14 1 -0.000025254 -0.000336694 0.000550244 15 8 -0.008359373 0.008769581 -0.006602034 16 16 0.005871429 -0.011433552 0.005139820 17 8 0.000342169 -0.000062227 0.000535939 18 1 -0.000403455 0.000481894 -0.000050658 19 1 0.000629742 0.000526072 -0.000354964 ------------------------------------------------------------------- Cartesian Forces: Max 0.011433552 RMS 0.002672553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011994361 RMS 0.001385761 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 11 12 13 DE= -4.83D-04 DEPred=-3.25D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.8857D+00 4.8508D-01 Trust test= 1.48D+00 RLast= 1.62D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.01298 0.01832 0.01868 0.02017 Eigenvalues --- 0.02028 0.02122 0.02154 0.02201 0.02291 Eigenvalues --- 0.03593 0.05397 0.06912 0.07723 0.08038 Eigenvalues --- 0.09994 0.11805 0.12169 0.12525 0.13056 Eigenvalues --- 0.15785 0.15970 0.16000 0.16028 0.16070 Eigenvalues --- 0.20030 0.21996 0.22085 0.23139 0.24160 Eigenvalues --- 0.24703 0.30114 0.33654 0.33684 0.33693 Eigenvalues --- 0.33727 0.36944 0.37222 0.37810 0.38075 Eigenvalues --- 0.39462 0.39902 0.40235 0.42605 0.43273 Eigenvalues --- 0.43541 0.47256 0.48465 0.52725 0.62693 Eigenvalues --- 0.80512 RFO step: Lambda=-2.96949106D-04 EMin= 4.01577305D-03 Quartic linear search produced a step of 1.03211. Iteration 1 RMS(Cart)= 0.02706488 RMS(Int)= 0.00047946 Iteration 2 RMS(Cart)= 0.00054646 RMS(Int)= 0.00015881 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63112 0.00058 0.00361 -0.00044 0.00323 2.63435 R2 2.64562 0.00089 -0.00324 0.00057 -0.00259 2.64303 R3 2.05705 0.00031 0.00017 0.00028 0.00045 2.05749 R4 2.66398 0.00149 -0.00225 0.00106 -0.00122 2.66275 R5 2.05601 0.00047 -0.00073 0.00099 0.00026 2.05628 R6 2.64983 0.00213 0.00292 0.00067 0.00340 2.65323 R7 2.81553 0.00056 0.00062 -0.00128 -0.00058 2.81494 R8 2.65650 0.00115 -0.00276 0.00092 -0.00190 2.65461 R9 2.83713 0.00089 -0.00255 0.00185 -0.00090 2.83623 R10 2.63112 0.00078 0.00321 0.00026 0.00350 2.63462 R11 2.05845 0.00035 -0.00013 0.00048 0.00034 2.05879 R12 2.05571 0.00028 -0.00002 0.00025 0.00023 2.05594 R13 2.09597 -0.00086 0.00324 -0.00202 0.00121 2.09718 R14 3.48203 -0.00411 -0.03000 0.00156 -0.02824 3.45379 R15 2.10224 -0.00037 -0.00260 0.00023 -0.00237 2.09987 R16 2.09554 0.00038 0.00058 0.00106 0.00164 2.09717 R17 2.70358 0.00028 0.00042 0.00109 0.00141 2.70499 R18 2.09670 0.00055 -0.00553 0.00218 -0.00335 2.09334 R19 3.09979 0.01199 0.00662 0.01609 0.02276 3.12255 R20 2.77063 0.00057 0.00140 -0.00064 0.00076 2.77139 A1 2.09417 0.00004 0.00094 -0.00045 0.00050 2.09467 A2 2.09621 -0.00011 -0.00364 0.00014 -0.00351 2.09271 A3 2.09280 0.00008 0.00270 0.00031 0.00301 2.09581 A4 2.10759 0.00054 -0.00055 0.00149 0.00084 2.10843 A5 2.08634 -0.00018 -0.00392 0.00050 -0.00337 2.08297 A6 2.08922 -0.00036 0.00447 -0.00199 0.00254 2.09176 A7 2.07851 -0.00080 -0.00058 -0.00130 -0.00193 2.07658 A8 2.04109 -0.00010 0.00066 0.00065 0.00162 2.04271 A9 2.16339 0.00090 0.00026 0.00061 0.00046 2.16385 A10 2.08977 0.00004 0.00151 0.00022 0.00182 2.09159 A11 2.14339 -0.00024 -0.00484 -0.00159 -0.00709 2.13631 A12 2.05001 0.00020 0.00337 0.00139 0.00527 2.05528 A13 2.10721 0.00017 -0.00080 0.00041 -0.00056 2.10666 A14 2.08835 -0.00005 0.00332 -0.00047 0.00292 2.09128 A15 2.08762 -0.00012 -0.00251 0.00007 -0.00237 2.08525 A16 2.08863 0.00001 -0.00006 -0.00021 -0.00029 2.08834 A17 2.09540 0.00008 0.00313 0.00011 0.00325 2.09864 A18 2.09915 -0.00009 -0.00307 0.00010 -0.00296 2.09620 A19 1.91654 0.00084 -0.00882 0.00652 -0.00225 1.91429 A20 2.03323 0.00071 0.00117 0.00105 0.00205 2.03528 A21 1.90077 0.00024 0.00197 0.00236 0.00432 1.90509 A22 1.86660 -0.00077 0.00411 -0.00367 0.00048 1.86708 A23 1.85431 -0.00012 -0.00707 -0.00133 -0.00843 1.84588 A24 1.88410 -0.00101 0.00808 -0.00539 0.00269 1.88679 A25 1.95634 -0.00071 -0.00382 -0.00352 -0.00734 1.94901 A26 1.95107 0.00016 -0.01240 0.00344 -0.00980 1.94126 A27 1.96196 0.00025 0.01030 -0.00251 0.00804 1.97000 A28 1.89676 0.00080 -0.00084 0.00251 0.00174 1.89850 A29 1.90710 0.00012 0.00861 -0.00130 0.00725 1.91434 A30 1.78204 -0.00056 -0.00136 0.00199 0.00097 1.78301 A31 2.10371 -0.00251 -0.01186 -0.00984 -0.02224 2.08147 A32 1.76518 0.00025 0.00252 0.00159 0.00398 1.76916 A33 1.82503 -0.00009 -0.00275 -0.00080 -0.00358 1.82145 A34 1.92425 0.00032 -0.00252 0.00138 -0.00110 1.92316 D1 0.00067 -0.00004 0.00224 -0.00027 0.00195 0.00262 D2 3.13395 -0.00017 0.00254 -0.00011 0.00243 3.13638 D3 -3.13800 0.00004 0.00096 -0.00006 0.00089 -3.13711 D4 -0.00473 -0.00008 0.00126 0.00010 0.00137 -0.00336 D5 0.01634 0.00003 -0.00631 -0.00267 -0.00899 0.00735 D6 -3.12696 -0.00001 -0.00583 -0.00257 -0.00840 -3.13536 D7 -3.12817 -0.00006 -0.00505 -0.00287 -0.00793 -3.13610 D8 0.01172 -0.00010 -0.00457 -0.00278 -0.00734 0.00437 D9 -0.02550 -0.00002 0.00794 0.00438 0.01232 -0.01318 D10 3.09581 -0.00029 0.02126 0.00200 0.02327 3.11909 D11 3.12442 0.00011 0.00767 0.00421 0.01187 3.13629 D12 -0.03745 -0.00017 0.02099 0.00183 0.02282 -0.01463 D13 0.03321 0.00010 -0.01387 -0.00554 -0.01944 0.01377 D14 -3.10307 0.00003 -0.01967 -0.00844 -0.02808 -3.13115 D15 -3.08659 0.00042 -0.02820 -0.00298 -0.03121 -3.11780 D16 0.06032 0.00034 -0.03399 -0.00588 -0.03986 0.02046 D17 0.89858 0.00038 -0.00704 0.00260 -0.00444 0.89414 D18 3.02299 0.00055 -0.00784 0.00373 -0.00412 3.01887 D19 -1.12520 -0.00008 0.00528 -0.00077 0.00448 -1.12072 D20 -2.26437 0.00006 0.00698 0.00006 0.00708 -2.25729 D21 -0.13996 0.00023 0.00618 0.00120 0.00741 -0.13256 D22 1.99503 -0.00040 0.01930 -0.00331 0.01600 2.01103 D23 -0.01665 -0.00014 0.00998 0.00265 0.01264 -0.00401 D24 3.12553 -0.00001 0.00911 0.00279 0.01190 3.13743 D25 3.11991 -0.00007 0.01541 0.00539 0.02085 3.14076 D26 -0.02110 0.00006 0.01454 0.00553 0.02011 -0.00099 D27 -1.64207 0.00052 0.06196 0.00919 0.07118 -1.57089 D28 0.49254 0.00115 0.04876 0.01242 0.06112 0.55366 D29 2.48481 0.00071 0.04574 0.01551 0.06110 2.54591 D30 1.50472 0.00044 0.05629 0.00636 0.06272 1.56744 D31 -2.64385 0.00108 0.04310 0.00958 0.05266 -2.59119 D32 -0.65158 0.00063 0.04008 0.01267 0.05264 -0.59894 D33 -0.00838 0.00006 0.00021 0.00147 0.00170 -0.00667 D34 3.13493 0.00010 -0.00027 0.00138 0.00111 3.13604 D35 3.13263 -0.00007 0.00109 0.00133 0.00244 3.13508 D36 -0.00725 -0.00002 0.00061 0.00123 0.00185 -0.00540 D37 -0.25480 -0.00058 0.00231 -0.00021 0.00212 -0.25268 D38 1.74467 -0.00017 -0.00040 0.00162 0.00121 1.74588 D39 1.89569 0.00041 -0.00520 0.00616 0.00096 1.89665 D40 -2.38802 0.00082 -0.00790 0.00799 0.00005 -2.38797 D41 -2.39849 -0.00059 -0.00753 0.00026 -0.00725 -2.40574 D42 -0.39902 -0.00019 -0.01023 0.00208 -0.00816 -0.40718 D43 -1.02466 0.00045 -0.03535 -0.00459 -0.03972 -1.06439 D44 1.14370 0.00022 -0.04945 -0.00494 -0.05439 1.08930 D45 -3.12559 0.00041 -0.04072 -0.00446 -0.04504 3.11255 D46 0.86006 0.00012 0.01392 -0.00156 0.01222 0.87229 D47 -1.06389 0.00000 0.01670 -0.00188 0.01477 -1.04912 Item Value Threshold Converged? Maximum Force 0.011994 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.123592 0.001800 NO RMS Displacement 0.027098 0.001200 NO Predicted change in Energy=-3.313708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.267049 -1.367004 -0.036475 2 6 0 -4.873377 -1.348115 -0.010774 3 6 0 -4.168665 -0.128273 0.018185 4 6 0 -4.891429 1.075358 0.004668 5 6 0 -6.295679 1.047182 -0.020407 6 6 0 -6.983153 -0.165604 -0.036887 7 1 0 -2.312579 -0.877584 -0.728466 8 1 0 -6.796765 -2.318064 -0.054461 9 1 0 -4.327311 -2.289297 -0.005776 10 6 0 -2.682152 -0.206165 0.074170 11 6 0 -4.219344 2.417247 0.020221 12 1 0 -6.856291 1.981317 -0.026953 13 1 0 -8.070965 -0.176073 -0.051043 14 1 0 -4.057291 2.782428 1.055588 15 8 0 -2.958195 2.373077 -0.655439 16 16 0 -1.772955 1.370926 -0.088631 17 8 0 -1.420911 1.731696 1.288577 18 1 0 -4.769890 3.181325 -0.563041 19 1 0 -2.377813 -0.683071 1.030576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394036 0.000000 3 C 2.437347 1.409069 0.000000 4 C 2.803419 2.423590 1.404029 0.000000 5 C 2.414410 2.785765 2.430508 1.404757 0.000000 6 C 1.398631 2.418712 2.815275 2.432494 1.394182 7 H 4.044281 2.700772 2.136354 3.316916 4.480084 8 H 1.088778 2.154560 3.421604 3.892186 3.402518 9 H 2.148057 1.088134 2.166973 3.411634 3.873858 10 C 3.769784 2.472395 1.489604 2.555002 3.825885 11 C 4.303123 3.821868 2.546025 1.500868 2.487950 12 H 3.399787 3.875220 3.416978 2.163896 1.089466 13 H 2.161630 3.405859 3.903207 3.417402 2.156138 14 H 4.826325 4.343329 3.092052 2.171245 3.029723 15 O 5.031882 4.234476 2.859328 2.420167 3.646925 16 S 5.262686 4.124545 2.828150 3.133839 4.534810 17 O 5.902775 4.805525 3.552960 3.758150 5.093658 18 H 4.817266 4.564158 3.413609 2.184527 2.679001 19 H 4.090539 2.784696 2.130701 3.234629 4.409990 6 7 8 9 10 6 C 0.000000 7 H 4.774878 0.000000 8 H 2.160586 4.757855 0.000000 9 H 3.400667 2.564052 2.470101 0.000000 10 C 4.302626 1.109780 4.626738 2.655632 0.000000 11 C 3.783255 3.879716 5.391831 4.707854 3.041078 12 H 2.150689 5.413941 4.299881 4.963299 4.713675 13 H 1.087954 5.840379 2.492333 4.299152 5.390351 14 H 4.294771 4.429735 5.895077 5.188622 3.433056 15 O 4.798729 3.314959 6.091190 4.902477 2.694627 16 S 5.432290 2.399246 6.232855 4.464173 1.827665 17 O 6.024544 3.416412 6.863243 5.127465 2.611669 18 H 4.046888 4.747682 5.883039 5.516713 4.029860 19 H 4.755671 1.770965 4.835043 2.730299 1.111205 11 12 13 14 15 11 C 0.000000 12 H 2.673153 0.000000 13 H 4.643853 2.475953 0.000000 14 H 1.109777 3.106135 5.107537 0.000000 15 O 1.431420 3.967823 5.744900 2.074414 0.000000 16 S 2.662979 5.120224 6.485334 2.918864 1.652384 17 O 3.148005 5.597882 7.046799 2.847599 2.560040 18 H 1.107750 2.465862 4.736175 1.812974 1.985961 19 H 3.744867 5.317339 5.817123 3.851098 3.538295 16 17 18 19 16 S 0.000000 17 O 1.466558 0.000000 18 H 3.533303 4.092135 0.000000 19 H 2.416068 2.610235 4.816140 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 -3.022304 -0.875885 0.014958 2 6 0 -1.759320 -1.458518 -0.078575 3 6 0 -0.594979 -0.665384 -0.051689 4 6 0 -0.723815 0.728639 0.055078 5 6 0 -2.000304 1.307400 0.149697 6 6 0 -3.145374 0.512218 0.134085 7 1 0 0.706852 -2.075219 -0.990628 8 1 0 -3.912098 -1.503083 -0.003134 9 1 0 -1.676071 -2.539938 -0.165962 10 6 0 0.711252 -1.377350 -0.127743 11 6 0 0.463343 1.646662 0.077313 12 1 0 -2.099779 2.388841 0.236457 13 1 0 -4.128990 0.970355 0.213172 14 1 0 0.826272 1.822261 1.111262 15 8 0 1.539943 1.120680 -0.705783 16 16 0 2.203497 -0.334971 -0.292082 17 8 0 2.754802 -0.272374 1.065466 18 1 0 0.266403 2.617285 -0.418888 19 1 0 0.832508 -2.014107 0.774817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3258060 0.7005251 0.5788823 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 341.7990465376 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001768 -0.000363 -0.000579 Ang= -0.22 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) = -0.776203298348E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000890228 -0.000954385 -0.000017257 2 6 -0.001547740 -0.000311679 -0.000016305 3 6 0.000556346 -0.000253469 0.000065111 4 6 -0.001413437 0.000107880 0.000169589 5 6 -0.000710610 -0.000691923 -0.000087114 6 6 -0.000329416 0.001080291 0.000074149 7 1 0.000613959 0.000329382 0.000412928 8 1 -0.000209743 -0.000100133 0.000020824 9 1 0.000444683 -0.000161357 0.000001629 10 6 -0.001287608 -0.001419161 -0.001675733 11 6 0.002547738 -0.000792645 0.000602575 12 1 0.000081688 0.000259453 -0.000006557 13 1 -0.000183037 -0.000133698 -0.000066945 14 1 -0.000369558 0.000347803 0.000146097 15 8 -0.005678908 0.006319236 -0.003921385 16 16 0.006780080 -0.005311545 0.002772560 17 8 0.000241736 0.000885151 0.000654875 18 1 -0.000885176 0.000771090 0.000037008 19 1 0.000458775 0.000029711 0.000833951 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780080 RMS 0.001859903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008319919 RMS 0.000963128 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= -4.24D-04 DEPred=-3.31D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 2.8857D+00 5.8834D-01 Trust test= 1.28D+00 RLast= 1.96D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.01304 0.01836 0.01868 0.02016 Eigenvalues --- 0.02028 0.02121 0.02152 0.02200 0.02290 Eigenvalues --- 0.03506 0.05465 0.06960 0.07733 0.08265 Eigenvalues --- 0.09982 0.11745 0.12131 0.12427 0.13056 Eigenvalues --- 0.15810 0.15990 0.16000 0.16023 0.16203 Eigenvalues --- 0.18840 0.21993 0.22108 0.23126 0.24126 Eigenvalues --- 0.24689 0.32338 0.33655 0.33683 0.33689 Eigenvalues --- 0.33733 0.36784 0.37199 0.37962 0.38094 Eigenvalues --- 0.39458 0.39837 0.40212 0.42241 0.42923 Eigenvalues --- 0.43510 0.47431 0.48470 0.50348 0.63204 Eigenvalues --- 0.72415 RFO step: Lambda=-1.60548045D-04 EMin= 4.01851789D-03 Quartic linear search produced a step of 0.45329. Iteration 1 RMS(Cart)= 0.01431354 RMS(Int)= 0.00018143 Iteration 2 RMS(Cart)= 0.00019626 RMS(Int)= 0.00008143 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63435 -0.00022 0.00146 -0.00083 0.00066 2.63501 R2 2.64303 0.00100 -0.00117 0.00153 0.00040 2.64343 R3 2.05749 0.00019 0.00020 0.00017 0.00037 2.05786 R4 2.66275 0.00098 -0.00055 0.00107 0.00050 2.66325 R5 2.05628 0.00036 0.00012 0.00064 0.00076 2.05703 R6 2.65323 0.00129 0.00154 0.00043 0.00189 2.65512 R7 2.81494 0.00112 -0.00026 0.00005 -0.00016 2.81479 R8 2.65461 0.00070 -0.00086 0.00034 -0.00054 2.65406 R9 2.83623 0.00175 -0.00041 0.00191 0.00141 2.83764 R10 2.63462 -0.00001 0.00159 -0.00060 0.00101 2.63563 R11 2.05879 0.00018 0.00016 0.00018 0.00034 2.05913 R12 2.05594 0.00019 0.00010 0.00017 0.00028 2.05621 R13 2.09718 -0.00029 0.00055 -0.00114 -0.00059 2.09659 R14 3.45379 0.00141 -0.01280 0.00673 -0.00598 3.44781 R15 2.09987 0.00083 -0.00108 0.00158 0.00050 2.10037 R16 2.09717 0.00020 0.00074 0.00011 0.00085 2.09803 R17 2.70499 0.00046 0.00064 -0.00045 0.00015 2.70514 R18 2.09334 0.00095 -0.00152 0.00177 0.00025 2.09359 R19 3.12255 0.00832 0.01032 0.01015 0.02047 3.14302 R20 2.77139 0.00089 0.00035 0.00030 0.00064 2.77203 A1 2.09467 -0.00007 0.00023 -0.00033 -0.00010 2.09457 A2 2.09271 0.00017 -0.00159 0.00101 -0.00058 2.09212 A3 2.09581 -0.00010 0.00136 -0.00068 0.00069 2.09649 A4 2.10843 0.00033 0.00038 0.00032 0.00064 2.10907 A5 2.08297 0.00015 -0.00153 0.00147 -0.00003 2.08294 A6 2.09176 -0.00047 0.00115 -0.00179 -0.00061 2.09115 A7 2.07658 -0.00033 -0.00088 -0.00022 -0.00112 2.07546 A8 2.04271 0.00004 0.00073 0.00105 0.00194 2.04466 A9 2.16385 0.00029 0.00021 -0.00084 -0.00080 2.16305 A10 2.09159 -0.00022 0.00083 -0.00007 0.00080 2.09239 A11 2.13631 0.00001 -0.00321 -0.00146 -0.00499 2.13132 A12 2.05528 0.00020 0.00239 0.00153 0.00418 2.05946 A13 2.10666 0.00023 -0.00025 0.00016 -0.00017 2.10649 A14 2.09128 -0.00033 0.00133 -0.00118 0.00018 2.09146 A15 2.08525 0.00009 -0.00107 0.00103 -0.00001 2.08524 A16 2.08834 0.00005 -0.00013 0.00016 0.00002 2.08836 A17 2.09864 -0.00016 0.00147 -0.00084 0.00063 2.09928 A18 2.09620 0.00011 -0.00134 0.00068 -0.00066 2.09554 A19 1.91429 0.00063 -0.00102 0.00432 0.00332 1.91761 A20 2.03528 0.00066 0.00093 0.00072 0.00157 2.03685 A21 1.90509 -0.00018 0.00196 0.00011 0.00207 1.90716 A22 1.86708 -0.00060 0.00022 -0.00248 -0.00222 1.86486 A23 1.84588 0.00003 -0.00382 0.00071 -0.00313 1.84275 A24 1.88679 -0.00061 0.00122 -0.00345 -0.00225 1.88454 A25 1.94901 -0.00012 -0.00333 0.00073 -0.00255 1.94645 A26 1.94126 0.00054 -0.00444 0.00138 -0.00351 1.93775 A27 1.97000 -0.00032 0.00365 -0.00194 0.00185 1.97185 A28 1.89850 0.00041 0.00079 0.00235 0.00325 1.90176 A29 1.91434 -0.00030 0.00328 -0.00347 -0.00022 1.91412 A30 1.78301 -0.00018 0.00044 0.00107 0.00164 1.78466 A31 2.08147 -0.00144 -0.01008 -0.00796 -0.01826 2.06322 A32 1.76916 -0.00064 0.00180 -0.00191 -0.00021 1.76895 A33 1.82145 0.00096 -0.00162 0.00261 0.00095 1.82240 A34 1.92316 -0.00035 -0.00050 -0.00217 -0.00263 1.92053 D1 0.00262 -0.00005 0.00089 -0.00016 0.00072 0.00334 D2 3.13638 -0.00013 0.00110 0.00039 0.00148 3.13786 D3 -3.13711 0.00002 0.00040 -0.00015 0.00025 -3.13686 D4 -0.00336 -0.00006 0.00062 0.00040 0.00101 -0.00234 D5 0.00735 0.00005 -0.00407 0.00001 -0.00406 0.00329 D6 -3.13536 0.00001 -0.00381 -0.00081 -0.00461 -3.13997 D7 -3.13610 -0.00002 -0.00360 0.00000 -0.00360 -3.13970 D8 0.00437 -0.00006 -0.00333 -0.00082 -0.00415 0.00023 D9 -0.01318 -0.00004 0.00559 0.00029 0.00587 -0.00731 D10 3.11909 -0.00031 0.01055 -0.00144 0.00909 3.12818 D11 3.13629 0.00004 0.00538 -0.00027 0.00510 3.14139 D12 -0.01463 -0.00023 0.01035 -0.00201 0.00833 -0.00630 D13 0.01377 0.00012 -0.00881 -0.00028 -0.00908 0.00470 D14 -3.13115 0.00011 -0.01273 0.00062 -0.01206 3.13998 D15 -3.11780 0.00042 -0.01415 0.00157 -0.01255 -3.13035 D16 0.02046 0.00041 -0.01807 0.00247 -0.01554 0.00493 D17 0.89414 0.00017 -0.00201 -0.00317 -0.00516 0.88898 D18 3.01887 0.00036 -0.00187 -0.00246 -0.00428 3.01459 D19 -1.12072 -0.00012 0.00203 -0.00647 -0.00443 -1.12515 D20 -2.25729 -0.00013 0.00321 -0.00499 -0.00176 -2.25905 D21 -0.13256 0.00006 0.00336 -0.00429 -0.00088 -0.13344 D22 2.01103 -0.00041 0.00725 -0.00830 -0.00103 2.01000 D23 -0.00401 -0.00013 0.00573 0.00013 0.00585 0.00185 D24 3.13743 -0.00003 0.00539 0.00029 0.00569 -3.14007 D25 3.14076 -0.00012 0.00945 -0.00072 0.00873 -3.13369 D26 -0.00099 -0.00002 0.00912 -0.00055 0.00857 0.00758 D27 -1.57089 -0.00009 0.03227 0.00328 0.03560 -1.53529 D28 0.55366 0.00073 0.02771 0.00779 0.03551 0.58917 D29 2.54591 0.00065 0.02770 0.00882 0.03646 2.58237 D30 1.56744 -0.00010 0.02843 0.00416 0.03266 1.60010 D31 -2.59119 0.00072 0.02387 0.00867 0.03257 -2.55862 D32 -0.59894 0.00064 0.02386 0.00969 0.03352 -0.56542 D33 -0.00667 0.00004 0.00077 0.00001 0.00079 -0.00589 D34 3.13604 0.00008 0.00050 0.00083 0.00133 3.13737 D35 3.13508 -0.00006 0.00111 -0.00016 0.00095 3.13603 D36 -0.00540 -0.00002 0.00084 0.00066 0.00150 -0.00390 D37 -0.25268 -0.00029 0.00096 -0.00068 0.00026 -0.25242 D38 1.74588 -0.00058 0.00055 -0.00287 -0.00235 1.74353 D39 1.89665 0.00051 0.00044 0.00351 0.00395 1.90061 D40 -2.38797 0.00022 0.00002 0.00132 0.00134 -2.38663 D41 -2.40574 -0.00003 -0.00329 0.00147 -0.00179 -2.40754 D42 -0.40718 -0.00032 -0.00370 -0.00071 -0.00441 -0.41159 D43 -1.06439 -0.00010 -0.01801 -0.01032 -0.02820 -1.09259 D44 1.08930 0.00039 -0.02466 -0.00686 -0.03151 1.05779 D45 3.11255 0.00013 -0.02042 -0.00933 -0.02964 3.08292 D46 0.87229 0.00001 0.00554 0.00533 0.01076 0.88305 D47 -1.04912 -0.00065 0.00669 0.00405 0.01071 -1.03842 Item Value Threshold Converged? Maximum Force 0.008320 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.072679 0.001800 NO RMS Displacement 0.014341 0.001200 NO Predicted change in Energy=-1.287404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.268803 -1.367602 -0.034633 2 6 0 -4.874923 -1.348420 -0.002347 3 6 0 -4.169513 -0.128579 0.022228 4 6 0 -4.893595 1.075375 0.004722 5 6 0 -6.297331 1.047294 -0.030918 6 6 0 -6.984934 -0.166036 -0.047026 7 1 0 -2.311614 -0.879826 -0.724009 8 1 0 -6.797916 -2.319284 -0.048845 9 1 0 -4.328642 -2.289866 0.010566 10 6 0 -2.682798 -0.204066 0.073791 11 6 0 -4.215764 2.415042 0.030919 12 1 0 -6.857972 1.981525 -0.045909 13 1 0 -8.072733 -0.175884 -0.070681 14 1 0 -4.030969 2.757774 1.070625 15 8 0 -2.970379 2.374367 -0.673742 16 16 0 -1.775431 1.369110 -0.101168 17 8 0 -1.421222 1.741166 1.272840 18 1 0 -4.774916 3.193609 -0.524581 19 1 0 -2.372362 -0.674397 1.031801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394386 0.000000 3 C 2.438326 1.409333 0.000000 4 C 2.803728 2.423878 1.405030 0.000000 5 C 2.415068 2.786308 2.431689 1.404469 0.000000 6 C 1.398842 2.419128 2.816523 2.432588 1.394715 7 H 4.046296 2.703873 2.138464 3.319711 4.481083 8 H 1.088972 2.154679 3.422389 3.892688 3.403639 9 H 2.148683 1.088536 2.167169 3.412339 3.874803 10 C 3.771605 2.474016 1.489522 2.555261 3.826449 11 C 4.304378 3.820896 2.544057 1.501615 2.491481 12 H 3.400573 3.875941 3.418332 2.163896 1.089646 13 H 2.162327 3.406685 3.904613 3.417346 2.156339 14 H 4.821642 4.327166 3.073983 2.170424 3.045576 15 O 5.028956 4.235234 2.861300 2.417944 3.639087 16 S 5.261598 4.123298 2.826646 3.133758 4.533881 17 O 5.905334 4.806214 3.551490 3.756164 5.094868 18 H 4.824562 4.573047 3.420884 2.186587 2.677334 19 H 4.098788 2.790444 2.132347 3.236233 4.415764 6 7 8 9 10 6 C 0.000000 7 H 4.775743 0.000000 8 H 2.161355 4.759705 0.000000 9 H 3.401450 2.568310 2.470164 0.000000 10 C 4.304000 1.109466 4.628540 2.657699 0.000000 11 C 3.786337 3.879672 5.393303 4.706307 3.035053 12 H 2.151311 5.414473 4.301229 4.964422 4.714150 13 H 1.088100 5.840622 2.493952 4.300435 5.391944 14 H 4.303920 4.405568 5.889459 5.166335 3.403489 15 O 4.791981 3.320583 6.088588 4.905939 2.699968 16 S 5.431255 2.394397 6.231561 4.463125 1.824502 17 O 6.027799 3.413181 6.866072 5.127929 2.610215 18 H 4.049625 4.764504 5.891591 5.527572 4.034749 19 H 4.764254 1.768830 4.843447 2.734903 1.111469 11 12 13 14 15 11 C 0.000000 12 H 2.678638 0.000000 13 H 4.647519 2.476019 0.000000 14 H 1.110227 3.137062 5.122966 0.000000 15 O 1.431498 3.957509 5.735982 2.077178 0.000000 16 S 2.658317 5.119602 6.484131 2.896367 1.663215 17 O 3.131444 5.599564 7.051434 2.808053 2.567102 18 H 1.107879 2.457112 4.736571 1.813309 1.987401 19 H 3.734237 5.323163 5.827367 3.812123 3.544215 16 17 18 19 16 S 0.000000 17 O 1.466897 0.000000 18 H 3.536239 4.072784 0.000000 19 H 2.411610 2.607242 4.812074 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 -3.023021 -0.875194 0.014867 2 6 0 -1.759634 -1.458954 -0.071113 3 6 0 -0.594375 -0.666663 -0.045345 4 6 0 -0.723630 0.728447 0.059863 5 6 0 -1.999926 1.308711 0.142897 6 6 0 -3.145882 0.513933 0.124364 7 1 0 0.708759 -2.078327 -0.984533 8 1 0 -3.912761 -1.502835 -0.002112 9 1 0 -1.676518 -2.541260 -0.152452 10 6 0 0.712440 -1.377009 -0.124851 11 6 0 0.468950 1.640215 0.095648 12 1 0 -2.099202 2.390863 0.223032 13 1 0 -4.129533 0.973986 0.193255 14 1 0 0.841272 1.783391 1.131738 15 8 0 1.532177 1.127146 -0.713977 16 16 0 2.201695 -0.337164 -0.297051 17 8 0 2.757515 -0.267911 1.058698 18 1 0 0.273608 2.626303 -0.370044 19 1 0 0.840194 -2.012300 0.778170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3259920 0.7007109 0.5790096 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 341.7824763388 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000238 -0.000250 0.000032 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) = -0.778043559106E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 0.000928029 -0.000591223 0.000031575 2 6 -0.001138969 -0.000093338 -0.000106612 3 6 -0.000415948 -0.000315733 -0.000181223 4 6 -0.000827700 -0.000177161 0.000270264 5 6 -0.000591408 -0.000856121 0.000019769 6 6 -0.000010859 0.001016936 -0.000001769 7 1 0.000278586 0.000035021 0.000082544 8 1 -0.000192593 0.000051292 -0.000001088 9 1 0.000306830 0.000015415 -0.000035141 10 6 -0.001418896 -0.001850741 -0.001073687 11 6 0.002023507 -0.000764026 0.000077214 12 1 0.000152797 0.000162028 0.000030931 13 1 -0.000071135 -0.000191817 -0.000011821 14 1 -0.000392638 0.000495704 -0.000055085 15 8 -0.003428509 0.003878755 -0.001631658 16 16 0.005500101 -0.002352173 0.001131597 17 8 -0.000068610 0.001055867 0.000324910 18 1 -0.000796596 0.000598522 0.000163386 19 1 0.000164015 -0.000117208 0.000965892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500101 RMS 0.001238830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986714 RMS 0.000662560 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= -1.84D-04 DEPred=-1.29D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.8857D+00 3.3115D-01 Trust test= 1.43D+00 RLast= 1.10D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00436 0.01382 0.01843 0.01867 0.02016 Eigenvalues --- 0.02028 0.02121 0.02152 0.02199 0.02290 Eigenvalues --- 0.03286 0.05456 0.06973 0.07715 0.08205 Eigenvalues --- 0.10126 0.11324 0.12111 0.12369 0.13180 Eigenvalues --- 0.14949 0.15994 0.16000 0.16028 0.16105 Eigenvalues --- 0.18028 0.21987 0.22037 0.22922 0.24103 Eigenvalues --- 0.24682 0.33604 0.33662 0.33684 0.33716 Eigenvalues --- 0.34306 0.34418 0.37165 0.37471 0.38080 Eigenvalues --- 0.39284 0.39500 0.40295 0.41011 0.43173 Eigenvalues --- 0.43866 0.46692 0.48467 0.48522 0.60662 Eigenvalues --- 0.64480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-7.94367136D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81940 -0.81940 Iteration 1 RMS(Cart)= 0.01000048 RMS(Int)= 0.00009506 Iteration 2 RMS(Cart)= 0.00009770 RMS(Int)= 0.00004854 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 -0.00052 0.00054 -0.00108 -0.00053 2.63448 R2 2.64343 0.00051 0.00033 0.00057 0.00092 2.64435 R3 2.05786 0.00005 0.00030 -0.00011 0.00019 2.05805 R4 2.66325 0.00029 0.00041 0.00027 0.00067 2.66392 R5 2.05703 0.00014 0.00062 0.00006 0.00069 2.05772 R6 2.65512 0.00046 0.00155 -0.00061 0.00091 2.65603 R7 2.81479 0.00087 -0.00013 -0.00007 -0.00016 2.81463 R8 2.65406 0.00031 -0.00045 0.00064 0.00018 2.65424 R9 2.83764 0.00130 0.00116 0.00097 0.00208 2.83972 R10 2.63563 -0.00038 0.00083 -0.00096 -0.00012 2.63551 R11 2.05913 0.00006 0.00028 0.00006 0.00034 2.05947 R12 2.05621 0.00007 0.00023 0.00000 0.00022 2.05644 R13 2.09659 0.00001 -0.00049 -0.00040 -0.00088 2.09570 R14 3.44781 0.00258 -0.00490 0.00582 0.00097 3.44878 R15 2.10037 0.00093 0.00041 0.00147 0.00188 2.10225 R16 2.09803 0.00004 0.00070 -0.00014 0.00056 2.09858 R17 2.70514 0.00029 0.00012 -0.00066 -0.00055 2.70459 R18 2.09359 0.00074 0.00020 0.00138 0.00158 2.09517 R19 3.14302 0.00499 0.01677 0.00589 0.02264 3.16566 R20 2.77203 0.00056 0.00053 -0.00047 0.00006 2.77210 A1 2.09457 -0.00005 -0.00008 -0.00016 -0.00024 2.09433 A2 2.09212 0.00022 -0.00048 0.00124 0.00076 2.09288 A3 2.09649 -0.00017 0.00056 -0.00108 -0.00052 2.09597 A4 2.10907 0.00015 0.00053 0.00000 0.00050 2.10958 A5 2.08294 0.00020 -0.00002 0.00122 0.00121 2.08414 A6 2.09115 -0.00036 -0.00050 -0.00122 -0.00171 2.08945 A7 2.07546 -0.00004 -0.00092 0.00043 -0.00049 2.07497 A8 2.04466 -0.00004 0.00159 -0.00004 0.00164 2.04629 A9 2.16305 0.00008 -0.00066 -0.00041 -0.00114 2.16191 A10 2.09239 -0.00027 0.00066 -0.00063 0.00005 2.09245 A11 2.13132 0.00017 -0.00409 0.00071 -0.00355 2.12777 A12 2.05946 0.00011 0.00342 -0.00007 0.00349 2.06295 A13 2.10649 0.00017 -0.00014 0.00026 0.00008 2.10657 A14 2.09146 -0.00031 0.00015 -0.00108 -0.00091 2.09054 A15 2.08524 0.00014 -0.00001 0.00082 0.00084 2.08607 A16 2.08836 0.00004 0.00002 0.00009 0.00010 2.08847 A17 2.09928 -0.00022 0.00052 -0.00116 -0.00064 2.09864 A18 2.09554 0.00018 -0.00054 0.00107 0.00053 2.09608 A19 1.91761 0.00027 0.00272 0.00122 0.00396 1.92157 A20 2.03685 0.00048 0.00129 0.00123 0.00248 2.03933 A21 1.90716 -0.00035 0.00170 -0.00121 0.00049 1.90765 A22 1.86486 -0.00034 -0.00182 -0.00126 -0.00305 1.86181 A23 1.84275 0.00011 -0.00256 0.00126 -0.00132 1.84143 A24 1.88454 -0.00021 -0.00184 -0.00121 -0.00307 1.88147 A25 1.94645 0.00012 -0.00209 0.00118 -0.00088 1.94557 A26 1.93775 0.00039 -0.00288 0.00384 0.00070 1.93845 A27 1.97185 -0.00040 0.00152 -0.00311 -0.00152 1.97033 A28 1.90176 0.00019 0.00267 0.00048 0.00325 1.90500 A29 1.91412 -0.00039 -0.00018 -0.00416 -0.00436 1.90976 A30 1.78466 0.00009 0.00135 0.00185 0.00326 1.78791 A31 2.06322 -0.00054 -0.01496 0.00046 -0.01459 2.04862 A32 1.76895 -0.00085 -0.00018 -0.00066 -0.00093 1.76802 A33 1.82240 0.00109 0.00078 0.00289 0.00364 1.82605 A34 1.92053 -0.00068 -0.00216 -0.00506 -0.00718 1.91334 D1 0.00334 -0.00003 0.00059 -0.00012 0.00046 0.00381 D2 3.13786 -0.00008 0.00121 -0.00038 0.00082 3.13868 D3 -3.13686 0.00001 0.00021 0.00029 0.00050 -3.13636 D4 -0.00234 -0.00003 0.00083 0.00003 0.00085 -0.00149 D5 0.00329 0.00004 -0.00333 0.00100 -0.00233 0.00096 D6 -3.13997 0.00003 -0.00378 0.00103 -0.00274 3.14047 D7 -3.13970 0.00000 -0.00295 0.00059 -0.00236 3.14113 D8 0.00023 -0.00002 -0.00340 0.00063 -0.00277 -0.00255 D9 -0.00731 -0.00004 0.00481 -0.00175 0.00304 -0.00427 D10 3.12818 -0.00024 0.00745 -0.00435 0.00307 3.13125 D11 3.14139 0.00000 0.00418 -0.00150 0.00268 -3.13912 D12 -0.00630 -0.00020 0.00682 -0.00410 0.00270 -0.00360 D13 0.00470 0.00010 -0.00744 0.00273 -0.00468 0.00001 D14 3.13998 0.00012 -0.00988 0.00487 -0.00497 3.13501 D15 -3.13035 0.00032 -0.01028 0.00552 -0.00472 -3.13508 D16 0.00493 0.00034 -0.01273 0.00766 -0.00501 -0.00008 D17 0.88898 -0.00001 -0.00423 -0.00325 -0.00746 0.88151 D18 3.01459 0.00012 -0.00351 -0.00305 -0.00648 3.00811 D19 -1.12515 -0.00010 -0.00363 -0.00476 -0.00837 -1.13353 D20 -2.25905 -0.00022 -0.00144 -0.00600 -0.00743 -2.26649 D21 -0.13344 -0.00009 -0.00072 -0.00579 -0.00645 -0.13989 D22 2.01000 -0.00031 -0.00084 -0.00750 -0.00834 2.00166 D23 0.00185 -0.00010 0.00480 -0.00189 0.00289 0.00474 D24 -3.14007 -0.00004 0.00466 -0.00167 0.00298 -3.13709 D25 -3.13369 -0.00011 0.00716 -0.00395 0.00319 -3.13050 D26 0.00758 -0.00006 0.00702 -0.00373 0.00328 0.01086 D27 -1.53529 -0.00025 0.02917 -0.01009 0.01913 -1.51617 D28 0.58917 0.00036 0.02910 -0.00596 0.02317 0.61234 D29 2.58237 0.00047 0.02987 -0.00311 0.02674 2.60911 D30 1.60010 -0.00024 0.02676 -0.00799 0.01883 1.61893 D31 -2.55862 0.00037 0.02669 -0.00386 0.02288 -2.53575 D32 -0.56542 0.00049 0.02747 -0.00101 0.02645 -0.53897 D33 -0.00589 0.00002 0.00064 0.00001 0.00065 -0.00523 D34 3.13737 0.00004 0.00109 -0.00003 0.00107 3.13844 D35 3.13603 -0.00003 0.00078 -0.00021 0.00056 3.13659 D36 -0.00390 -0.00002 0.00123 -0.00025 0.00098 -0.00292 D37 -0.25242 0.00004 0.00022 0.00420 0.00440 -0.24801 D38 1.74353 -0.00066 -0.00193 -0.00056 -0.00252 1.74100 D39 1.90061 0.00046 0.00324 0.00564 0.00889 1.90949 D40 -2.38663 -0.00023 0.00109 0.00088 0.00196 -2.38468 D41 -2.40754 0.00032 -0.00147 0.00592 0.00448 -2.40305 D42 -0.41159 -0.00037 -0.00361 0.00115 -0.00245 -0.41404 D43 -1.09259 -0.00018 -0.02311 0.00575 -0.01729 -1.10988 D44 1.05779 0.00036 -0.02582 0.01010 -0.01571 1.04208 D45 3.08292 0.00004 -0.02428 0.00649 -0.01773 3.06519 D46 0.88305 -0.00012 0.00882 -0.00576 0.00296 0.88601 D47 -1.03842 -0.00071 0.00877 -0.00693 0.00180 -1.03662 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.052087 0.001800 NO RMS Displacement 0.010011 0.001200 NO Predicted change in Energy=-9.132403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.270692 -1.368516 -0.035640 2 6 0 -4.877174 -1.349634 0.000225 3 6 0 -4.170710 -0.129978 0.023902 4 6 0 -4.894768 1.074539 0.005526 5 6 0 -6.298453 1.046830 -0.035753 6 6 0 -6.986415 -0.166204 -0.053174 7 1 0 -2.308754 -0.885069 -0.715310 8 1 0 -6.800807 -2.319775 -0.048629 9 1 0 -4.329858 -2.290848 0.016384 10 6 0 -2.684009 -0.204057 0.075437 11 6 0 -4.211598 2.412606 0.037204 12 1 0 -6.857982 1.981874 -0.054206 13 1 0 -8.074199 -0.176255 -0.082221 14 1 0 -4.012680 2.742931 1.078633 15 8 0 -2.978189 2.377757 -0.687942 16 16 0 -1.773623 1.366660 -0.110897 17 8 0 -1.419319 1.754146 1.258849 18 1 0 -4.780563 3.200095 -0.497017 19 1 0 -2.372024 -0.665797 1.038264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394107 0.000000 3 C 2.438740 1.409686 0.000000 4 C 2.804172 2.424243 1.405510 0.000000 5 C 2.415506 2.786462 2.432227 1.404565 0.000000 6 C 1.399329 2.419143 2.816993 2.432669 1.394650 7 H 4.048781 2.706399 2.140906 3.323724 4.484611 8 H 1.089075 2.154977 3.423140 3.893237 3.403904 9 H 2.149474 1.088898 2.166736 3.412487 3.875329 10 C 3.772612 2.475475 1.489437 2.554829 3.826393 11 C 4.306049 3.820839 2.542947 1.502713 2.495121 12 H 3.401525 3.876275 3.418692 2.163570 1.089826 13 H 2.162474 3.406550 3.905206 3.417743 2.156704 14 H 4.821227 4.319654 3.064480 2.170984 3.056693 15 O 5.029974 4.239477 2.866629 2.419204 3.636051 16 S 5.264075 4.125850 2.829155 3.136947 4.536741 17 O 5.912914 4.813975 3.556004 3.756518 5.097277 18 H 4.827584 4.577840 3.425298 2.187140 2.674566 19 H 4.104474 2.796594 2.133379 3.234123 4.416271 6 7 8 9 10 6 C 0.000000 7 H 4.778672 0.000000 8 H 2.161560 4.762499 0.000000 9 H 3.402388 2.568356 2.471973 0.000000 10 C 4.304494 1.108998 4.630301 2.658383 0.000000 11 C 3.789200 3.880948 5.395072 4.704987 3.030168 12 H 2.151915 5.417740 4.302033 4.965133 4.713507 13 H 1.088219 5.843251 2.493459 4.301316 5.392567 14 H 4.311282 4.391353 5.888580 5.154407 3.384746 15 O 4.789629 3.330905 6.089987 4.911106 2.708331 16 S 5.433802 2.392063 6.234282 4.464068 1.825014 17 O 6.033383 3.413775 6.875082 5.135848 2.614281 18 H 4.049043 4.779756 5.895033 5.533279 4.038749 19 H 4.767959 1.768363 4.850887 2.741924 1.112463 11 12 13 14 15 11 C 0.000000 12 H 2.682766 0.000000 13 H 4.651468 2.477396 0.000000 14 H 1.110522 3.155674 5.134703 0.000000 15 O 1.431206 3.951093 5.732294 2.079498 0.000000 16 S 2.657002 5.121758 6.486807 2.884871 1.675195 17 O 3.118142 5.599556 7.057787 2.781312 2.570791 18 H 1.108717 2.448635 4.734959 1.811441 1.990288 19 H 3.723267 5.322356 5.831805 3.783227 3.551119 16 17 18 19 16 S 0.000000 17 O 1.466930 0.000000 18 H 3.542918 4.058547 0.000000 19 H 2.410298 2.610063 4.806586 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 -3.025475 -0.873468 0.013653 2 6 0 -1.762745 -1.458715 -0.067184 3 6 0 -0.596018 -0.667978 -0.040767 4 6 0 -0.723989 0.727795 0.063641 5 6 0 -1.999987 1.309925 0.139496 6 6 0 -3.146867 0.516668 0.118084 7 1 0 0.709478 -2.086409 -0.972010 8 1 0 -3.916385 -1.499630 -0.003260 9 1 0 -1.679250 -2.541584 -0.145422 10 6 0 0.710884 -1.378166 -0.118626 11 6 0 0.473727 1.634341 0.106044 12 1 0 -2.097267 2.392690 0.216164 13 1 0 -4.130575 0.977815 0.180380 14 1 0 0.852210 1.759672 1.142529 15 8 0 1.528236 1.132555 -0.721345 16 16 0 2.202291 -0.342149 -0.300423 17 8 0 2.762965 -0.259393 1.052603 18 1 0 0.276049 2.631148 -0.337298 19 1 0 0.842298 -2.007042 0.789570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3257632 0.6998728 0.5784009 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 341.6800617292 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000391 -0.000218 0.000184 Ang= 0.06 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) = -0.779232046484E-01 A.U. after 15 cycles NFock= 14 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 0.000640622 -0.000250653 0.000053096 2 6 -0.000444218 -0.000007072 -0.000146701 3 6 -0.000867217 -0.000100721 -0.000314281 4 6 -0.000034546 -0.000245174 0.000216336 5 6 -0.000287607 -0.000618396 0.000069036 6 6 0.000141143 0.000719658 -0.000028167 7 1 -0.000021550 -0.000171847 -0.000139086 8 1 -0.000113102 0.000100297 -0.000029645 9 1 0.000101062 0.000101449 -0.000060447 10 6 -0.000767548 -0.001397592 -0.000223193 11 6 0.001111779 -0.000530087 -0.000238821 12 1 0.000141042 0.000044599 0.000048782 13 1 0.000007494 -0.000145150 0.000029361 14 1 -0.000243756 0.000379365 -0.000163526 15 8 -0.001264430 0.001067281 0.000355210 16 16 0.002620105 0.000023978 -0.000287385 17 8 -0.000239863 0.000808014 0.000056959 18 1 -0.000341383 0.000280864 0.000141278 19 1 -0.000138028 -0.000058814 0.000661193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620105 RMS 0.000568366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002128560 RMS 0.000335896 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 12 13 14 15 16 DE= -1.19D-04 DEPred=-9.13D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 2.8857D+00 2.2575D-01 Trust test= 1.30D+00 RLast= 7.52D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00426 0.01526 0.01833 0.01865 0.02012 Eigenvalues --- 0.02027 0.02122 0.02152 0.02200 0.02290 Eigenvalues --- 0.02936 0.05400 0.06986 0.07593 0.07703 Eigenvalues --- 0.09957 0.11383 0.12105 0.12355 0.13165 Eigenvalues --- 0.14127 0.15965 0.16000 0.16011 0.16035 Eigenvalues --- 0.18465 0.21839 0.21998 0.22848 0.24096 Eigenvalues --- 0.24679 0.29795 0.33657 0.33683 0.33698 Eigenvalues --- 0.33734 0.35219 0.37162 0.37286 0.38081 Eigenvalues --- 0.39175 0.39477 0.40058 0.41046 0.43193 Eigenvalues --- 0.43756 0.45254 0.48455 0.48478 0.56189 Eigenvalues --- 0.65245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.45603056D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30252 -2.26643 0.96391 Iteration 1 RMS(Cart)= 0.00910500 RMS(Int)= 0.00007644 Iteration 2 RMS(Cart)= 0.00005207 RMS(Int)= 0.00005965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 -0.00048 -0.00132 -0.00014 -0.00149 2.63300 R2 2.64435 0.00016 0.00081 0.00089 0.00168 2.64602 R3 2.05805 -0.00003 -0.00010 0.00009 -0.00001 2.05804 R4 2.66392 -0.00015 0.00039 0.00031 0.00071 2.66463 R5 2.05772 -0.00004 0.00016 0.00000 0.00016 2.05788 R6 2.65603 -0.00024 -0.00064 -0.00029 -0.00089 2.65514 R7 2.81463 0.00039 -0.00006 0.00065 0.00053 2.81515 R8 2.65424 -0.00005 0.00076 -0.00016 0.00061 2.65486 R9 2.83972 0.00044 0.00134 -0.00029 0.00113 2.84084 R10 2.63551 -0.00047 -0.00113 -0.00033 -0.00147 2.63404 R11 2.05947 -0.00003 0.00011 -0.00003 0.00009 2.05956 R12 2.05644 -0.00001 0.00003 0.00008 0.00010 2.05654 R13 2.09570 0.00020 -0.00058 -0.00001 -0.00059 2.09511 R14 3.44878 0.00213 0.00702 0.00258 0.00953 3.45831 R15 2.10225 0.00056 0.00196 -0.00008 0.00188 2.10413 R16 2.09858 -0.00008 -0.00010 -0.00023 -0.00032 2.09826 R17 2.70459 -0.00029 -0.00086 -0.00134 -0.00216 2.70243 R18 2.09517 0.00031 0.00182 0.00015 0.00197 2.09714 R19 3.16566 0.00125 0.00976 -0.00036 0.00943 3.17509 R20 2.77210 0.00021 -0.00054 0.00060 0.00006 2.77215 A1 2.09433 -0.00004 -0.00021 0.00000 -0.00022 2.09411 A2 2.09288 0.00017 0.00155 0.00030 0.00186 2.09474 A3 2.09597 -0.00013 -0.00134 -0.00030 -0.00164 2.09434 A4 2.10958 -0.00004 0.00004 -0.00040 -0.00034 2.10924 A5 2.08414 0.00016 0.00160 0.00038 0.00197 2.08611 A6 2.08945 -0.00012 -0.00164 0.00002 -0.00163 2.08782 A7 2.07497 0.00018 0.00044 0.00029 0.00075 2.07571 A8 2.04629 -0.00007 0.00026 0.00053 0.00070 2.04699 A9 2.16191 -0.00011 -0.00072 -0.00083 -0.00148 2.16043 A10 2.09245 -0.00019 -0.00070 0.00018 -0.00056 2.09188 A11 2.12777 0.00026 0.00019 -0.00098 -0.00059 2.12718 A12 2.06295 -0.00006 0.00052 0.00081 0.00116 2.06411 A13 2.10657 0.00008 0.00027 -0.00017 0.00014 2.10670 A14 2.09054 -0.00019 -0.00136 -0.00031 -0.00170 2.08885 A15 2.08607 0.00011 0.00110 0.00049 0.00156 2.08764 A16 2.08847 0.00002 0.00012 0.00010 0.00022 2.08869 A17 2.09864 -0.00016 -0.00144 -0.00032 -0.00176 2.09687 A18 2.09608 0.00014 0.00133 0.00022 0.00154 2.09762 A19 1.92157 -0.00001 0.00195 0.00029 0.00223 1.92380 A20 2.03933 0.00010 0.00171 -0.00156 0.00016 2.03949 A21 1.90765 -0.00031 -0.00136 -0.00020 -0.00156 1.90609 A22 1.86181 -0.00003 -0.00183 -0.00007 -0.00193 1.85987 A23 1.84143 0.00014 0.00129 0.00174 0.00305 1.84448 A24 1.88147 0.00014 -0.00184 0.00016 -0.00165 1.87982 A25 1.94557 0.00025 0.00131 0.00162 0.00287 1.94844 A26 1.93845 0.00013 0.00430 -0.00386 0.00077 1.93922 A27 1.97033 -0.00023 -0.00377 0.00160 -0.00228 1.96805 A28 1.90500 0.00002 0.00110 0.00179 0.00274 1.90775 A29 1.90976 -0.00029 -0.00547 -0.00060 -0.00606 1.90370 A30 1.78791 0.00011 0.00266 -0.00070 0.00188 1.78980 A31 2.04862 0.00013 -0.00141 -0.00491 -0.00618 2.04244 A32 1.76802 -0.00058 -0.00100 -0.00239 -0.00329 1.76473 A33 1.82605 0.00080 0.00382 0.00111 0.00495 1.83099 A34 1.91334 -0.00071 -0.00682 -0.00262 -0.00946 1.90388 D1 0.00381 -0.00002 -0.00009 -0.00032 -0.00040 0.00340 D2 3.13868 -0.00003 -0.00036 -0.00007 -0.00041 3.13827 D3 -3.13636 0.00000 0.00041 -0.00047 -0.00007 -3.13643 D4 -0.00149 -0.00001 0.00013 -0.00022 -0.00007 -0.00156 D5 0.00096 0.00004 0.00089 0.00194 0.00282 0.00378 D6 3.14047 0.00003 0.00087 0.00108 0.00195 -3.14077 D7 3.14113 0.00002 0.00040 0.00209 0.00248 -3.13958 D8 -0.00255 0.00002 0.00038 0.00123 0.00161 -0.00094 D9 -0.00427 -0.00004 -0.00169 -0.00230 -0.00397 -0.00824 D10 3.13125 -0.00014 -0.00477 -0.00351 -0.00825 3.12300 D11 -3.13912 -0.00003 -0.00143 -0.00256 -0.00398 3.14009 D12 -0.00360 -0.00013 -0.00451 -0.00377 -0.00826 -0.01186 D13 0.00001 0.00007 0.00265 0.00330 0.00593 0.00594 D14 3.13501 0.00009 0.00516 0.00444 0.00954 -3.13863 D15 -3.13508 0.00018 0.00595 0.00459 0.01049 -3.12458 D16 -0.00008 0.00020 0.00845 0.00574 0.01411 0.01403 D17 0.88151 -0.00011 -0.00474 -0.00573 -0.01049 0.87102 D18 3.00811 -0.00009 -0.00432 -0.00675 -0.01115 2.99696 D19 -1.13353 -0.00009 -0.00663 -0.00787 -0.01452 -1.14805 D20 -2.26649 -0.00022 -0.00798 -0.00700 -0.01499 -2.28148 D21 -0.13989 -0.00019 -0.00756 -0.00803 -0.01564 -0.15553 D22 2.00166 -0.00020 -0.00987 -0.00914 -0.01902 1.98264 D23 0.00474 -0.00006 -0.00188 -0.00174 -0.00360 0.00113 D24 -3.13709 -0.00004 -0.00160 -0.00169 -0.00328 -3.14037 D25 -3.13050 -0.00007 -0.00427 -0.00283 -0.00708 -3.13759 D26 0.01086 -0.00006 -0.00398 -0.00279 -0.00676 0.00409 D27 -1.51617 -0.00021 -0.00940 0.00514 -0.00432 -1.52049 D28 0.61234 0.00008 -0.00405 0.00584 0.00176 0.61410 D29 2.60911 0.00016 -0.00031 0.00348 0.00319 2.61231 D30 1.61893 -0.00020 -0.00695 0.00626 -0.00077 1.61817 D31 -2.53575 0.00010 -0.00160 0.00696 0.00532 -2.53043 D32 -0.53897 0.00017 0.00214 0.00461 0.00675 -0.53222 D33 -0.00523 0.00000 0.00009 -0.00091 -0.00082 -0.00605 D34 3.13844 0.00000 0.00011 -0.00005 0.00005 3.13850 D35 3.13659 -0.00001 -0.00019 -0.00095 -0.00114 3.13545 D36 -0.00292 -0.00001 -0.00017 -0.00009 -0.00026 -0.00318 D37 -0.24801 0.00025 0.00548 0.00001 0.00551 -0.24250 D38 1.74100 -0.00047 -0.00102 -0.00337 -0.00436 1.73665 D39 1.90949 0.00028 0.00777 -0.00076 0.00700 1.91649 D40 -2.38468 -0.00044 0.00126 -0.00413 -0.00287 -2.38755 D41 -2.40305 0.00048 0.00756 0.00127 0.00882 -2.39424 D42 -0.41404 -0.00024 0.00106 -0.00210 -0.00105 -0.41509 D43 -1.10988 -0.00022 0.00466 -0.01475 -0.01019 -1.12007 D44 1.04208 0.00019 0.00992 -0.01405 -0.00415 1.03794 D45 3.06519 -0.00008 0.00548 -0.01434 -0.00897 3.05622 D46 0.88601 -0.00008 -0.00651 0.01102 0.00462 0.89063 D47 -1.03662 -0.00046 -0.00798 0.01176 0.00380 -1.03282 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.037790 0.001800 NO RMS Displacement 0.009109 0.001200 NO Predicted change in Energy=-2.721046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.271817 -1.369430 -0.042226 2 6 0 -4.879016 -1.352064 -0.008339 3 6 0 -4.171619 -0.132669 0.022312 4 6 0 -4.893714 1.072530 0.008087 5 6 0 -6.297871 1.046149 -0.028840 6 6 0 -6.986658 -0.165461 -0.050282 7 1 0 -2.303754 -0.893846 -0.700257 8 1 0 -6.804585 -2.319106 -0.060787 9 1 0 -4.330648 -2.292855 0.000860 10 6 0 -2.684957 -0.206952 0.082076 11 6 0 -4.207284 2.409699 0.035122 12 1 0 -6.855121 1.982712 -0.040948 13 1 0 -8.074577 -0.176025 -0.075950 14 1 0 -4.003845 2.744549 1.074047 15 8 0 -2.980457 2.373772 -0.698827 16 16 0 -1.770117 1.365882 -0.113802 17 8 0 -1.424575 1.774144 1.252177 18 1 0 -4.781814 3.198027 -0.494050 19 1 0 -2.379387 -0.657752 1.053261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393321 0.000000 3 C 2.438149 1.410062 0.000000 4 C 2.804437 2.424694 1.405037 0.000000 5 C 2.415757 2.786575 2.431703 1.404890 0.000000 6 C 1.400216 2.419078 2.816166 2.432373 1.393874 7 H 4.050272 2.705677 2.142525 3.328104 4.490808 8 H 1.089069 2.155397 3.423437 3.893503 3.403340 9 H 2.150048 1.088981 2.166138 3.412171 3.875539 10 C 3.772581 2.476560 1.489715 2.553655 3.825665 11 C 4.306982 3.821514 2.542650 1.503309 2.496781 12 H 3.402514 3.876440 3.417604 2.162857 1.089873 13 H 2.162244 3.405767 3.904436 3.418163 2.156991 14 H 4.828518 4.326630 3.068009 2.173427 3.059981 15 O 5.027498 4.238296 2.867256 2.419403 3.635478 16 S 5.268050 4.130812 2.833971 3.139709 4.539824 17 O 5.920582 4.826514 3.562970 3.751660 5.091169 18 H 4.825548 4.576974 3.425274 2.186870 2.673093 19 H 4.105799 2.803071 2.133228 3.226159 4.407805 6 7 8 9 10 6 C 0.000000 7 H 4.783576 0.000000 8 H 2.161354 4.764218 0.000000 9 H 3.403353 2.560681 2.474844 0.000000 10 C 4.303936 1.108686 4.631731 2.658173 0.000000 11 C 3.789942 3.882990 5.395995 4.704296 3.027630 12 H 2.152216 5.424409 4.302161 4.965398 4.711690 13 H 1.088273 5.848711 2.491166 4.301613 5.392025 14 H 4.316184 4.390488 5.896830 5.160811 3.381543 15 O 4.787271 3.336953 6.087213 4.908155 2.712428 16 S 5.437034 2.394800 6.239216 4.467194 1.830057 17 O 6.032846 3.420983 6.886442 5.152818 2.623441 18 H 4.046148 4.788186 5.892205 5.531570 4.040125 19 H 4.763098 1.770956 4.856292 2.754728 1.113460 11 12 13 14 15 11 C 0.000000 12 H 2.683122 0.000000 13 H 4.653414 2.479606 0.000000 14 H 1.110350 3.154898 5.140341 0.000000 15 O 1.430062 3.949525 5.730576 2.080356 0.000000 16 S 2.655468 5.122797 6.490387 2.881189 1.680184 17 O 3.103002 5.586278 7.056175 2.761531 2.566464 18 H 1.109761 2.445586 4.733003 1.808261 1.991537 19 H 3.713094 5.310511 5.826008 3.770271 3.552638 16 17 18 19 16 S 0.000000 17 O 1.466961 0.000000 18 H 3.545654 4.043242 0.000000 19 H 2.414195 2.620181 4.799256 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 -3.028778 -0.868694 0.010119 2 6 0 -1.768385 -1.457162 -0.070256 3 6 0 -0.599275 -0.669466 -0.038807 4 6 0 -0.722714 0.726264 0.065261 5 6 0 -1.997402 1.311778 0.143108 6 6 0 -3.145910 0.522306 0.119670 7 1 0 0.707891 -2.102239 -0.949243 8 1 0 -3.922700 -1.490424 -0.010585 9 1 0 -1.685877 -2.539922 -0.152125 10 6 0 0.706807 -1.382864 -0.105630 11 6 0 0.478764 1.629116 0.100570 12 1 0 -2.089887 2.394805 0.222610 13 1 0 -4.129054 0.984591 0.183394 14 1 0 0.862825 1.759313 1.134216 15 8 0 1.526016 1.125635 -0.733004 16 16 0 2.204431 -0.349129 -0.299595 17 8 0 2.765545 -0.240401 1.051443 18 1 0 0.278593 2.627638 -0.340400 19 1 0 0.836174 -1.997236 0.813937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3274426 0.6989751 0.5781223 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 341.6333779210 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002079 -0.000123 0.000508 Ang= 0.25 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) = -0.779791657553E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 0.000065292 0.000100820 0.000031610 2 6 0.000101657 0.000032067 -0.000112807 3 6 -0.000286277 0.000070907 -0.000204716 4 6 0.000268189 -0.000068878 0.000195492 5 6 -0.000076342 -0.000119312 0.000016721 6 6 0.000111649 0.000041620 -0.000050338 7 1 -0.000075932 -0.000114138 0.000006149 8 1 0.000002770 0.000054237 -0.000020009 9 1 -0.000049733 0.000059911 -0.000023133 10 6 0.000255298 -0.000051173 0.000266531 11 6 -0.000111740 -0.000084000 -0.000206701 12 1 0.000019766 -0.000024382 0.000020597 13 1 0.000036074 -0.000027947 0.000037250 14 1 -0.000034644 0.000056702 -0.000022230 15 8 -0.000027021 0.000047428 0.000509011 16 16 0.000203751 -0.000261195 -0.000418328 17 8 -0.000168081 0.000168857 -0.000108961 18 1 0.000003163 -0.000029722 0.000061187 19 1 -0.000237839 0.000148197 0.000022676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509011 RMS 0.000148629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307077 RMS 0.000088421 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 12 13 14 15 16 17 DE= -5.60D-05 DEPred=-2.72D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 2.8857D+00 1.6516D-01 Trust test= 2.06D+00 RLast= 5.51D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00439 0.01235 0.01708 0.01860 0.01994 Eigenvalues --- 0.02025 0.02122 0.02154 0.02200 0.02272 Eigenvalues --- 0.02404 0.05408 0.06958 0.07487 0.07732 Eigenvalues --- 0.09435 0.11853 0.12053 0.12325 0.12710 Eigenvalues --- 0.14958 0.15880 0.15999 0.16000 0.16048 Eigenvalues --- 0.18647 0.21969 0.22037 0.23117 0.24099 Eigenvalues --- 0.24686 0.29200 0.33656 0.33682 0.33690 Eigenvalues --- 0.33738 0.34846 0.37204 0.37498 0.38146 Eigenvalues --- 0.38184 0.39465 0.39912 0.40948 0.42970 Eigenvalues --- 0.43520 0.45392 0.47647 0.48476 0.58094 Eigenvalues --- 0.65651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.58673767D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06873 0.27049 -0.65782 0.31861 Iteration 1 RMS(Cart)= 0.00356023 RMS(Int)= 0.00002455 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00002376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 -0.00013 -0.00049 0.00006 -0.00044 2.63255 R2 2.64602 -0.00015 0.00030 -0.00013 0.00016 2.64618 R3 2.05804 -0.00005 -0.00005 -0.00004 -0.00009 2.05795 R4 2.66463 -0.00019 0.00012 -0.00012 0.00000 2.66463 R5 2.05788 -0.00008 0.00000 -0.00014 -0.00014 2.05774 R6 2.65514 -0.00022 -0.00036 -0.00017 -0.00052 2.65462 R7 2.81515 -0.00004 0.00003 0.00012 0.00013 2.81528 R8 2.65486 -0.00003 0.00028 0.00005 0.00034 2.65520 R9 2.84084 -0.00015 0.00033 -0.00031 0.00005 2.84089 R10 2.63404 -0.00017 -0.00046 -0.00003 -0.00049 2.63355 R11 2.05956 -0.00003 0.00001 -0.00003 -0.00002 2.05954 R12 2.05654 -0.00004 0.00000 -0.00003 -0.00004 2.05650 R13 2.09511 0.00004 -0.00015 0.00026 0.00011 2.09522 R14 3.45831 0.00002 0.00289 -0.00190 0.00096 3.45926 R15 2.10413 -0.00011 0.00061 -0.00041 0.00020 2.10433 R16 2.09826 -0.00001 -0.00010 0.00013 0.00003 2.09828 R17 2.70243 -0.00007 -0.00038 -0.00016 -0.00053 2.70190 R18 2.09714 -0.00005 0.00059 -0.00025 0.00034 2.09748 R19 3.17509 -0.00006 0.00181 0.00091 0.00273 3.17782 R20 2.77215 -0.00009 -0.00018 0.00011 -0.00007 2.77208 A1 2.09411 0.00002 -0.00006 0.00009 0.00002 2.09413 A2 2.09474 0.00001 0.00057 -0.00011 0.00047 2.09520 A3 2.09434 -0.00004 -0.00051 0.00002 -0.00049 2.09385 A4 2.10924 -0.00004 -0.00006 -0.00018 -0.00022 2.10901 A5 2.08611 0.00001 0.00055 -0.00021 0.00034 2.08645 A6 2.08782 0.00003 -0.00050 0.00039 -0.00012 2.08770 A7 2.07571 0.00007 0.00024 0.00018 0.00042 2.07614 A8 2.04699 -0.00012 -0.00002 -0.00018 -0.00023 2.04676 A9 2.16043 0.00005 -0.00023 0.00000 -0.00021 2.16022 A10 2.09188 -0.00004 -0.00028 -0.00005 -0.00034 2.09154 A11 2.12718 0.00008 0.00035 -0.00005 0.00037 2.12755 A12 2.06411 -0.00004 -0.00007 0.00010 -0.00002 2.06409 A13 2.10670 -0.00001 0.00009 -0.00005 0.00005 2.10676 A14 2.08885 0.00000 -0.00048 0.00014 -0.00036 2.08849 A15 2.08764 0.00001 0.00039 -0.00008 0.00030 2.08794 A16 2.08869 0.00000 0.00004 0.00001 0.00005 2.08874 A17 2.09687 -0.00003 -0.00054 0.00003 -0.00051 2.09637 A18 2.09762 0.00003 0.00050 -0.00004 0.00046 2.09808 A19 1.92380 -0.00007 0.00044 -0.00092 -0.00049 1.92331 A20 2.03949 -0.00005 0.00035 -0.00018 0.00017 2.03966 A21 1.90609 -0.00013 -0.00060 -0.00040 -0.00099 1.90510 A22 1.85987 0.00005 -0.00046 0.00051 0.00004 1.85991 A23 1.84448 0.00006 0.00076 0.00022 0.00098 1.84546 A24 1.87982 0.00015 -0.00044 0.00086 0.00044 1.88026 A25 1.94844 0.00004 0.00071 -0.00001 0.00067 1.94911 A26 1.93922 -0.00011 0.00141 -0.00054 0.00099 1.94021 A27 1.96805 0.00002 -0.00126 0.00042 -0.00089 1.96716 A28 1.90775 0.00003 0.00025 0.00010 0.00029 1.90804 A29 1.90370 -0.00005 -0.00183 0.00003 -0.00179 1.90192 A30 1.78980 0.00007 0.00071 0.00001 0.00069 1.79049 A31 2.04244 0.00016 0.00044 -0.00011 0.00039 2.04284 A32 1.76473 -0.00006 -0.00047 0.00061 0.00018 1.76491 A33 1.83099 0.00011 0.00127 0.00025 0.00153 1.83252 A34 1.90388 -0.00031 -0.00225 -0.00269 -0.00495 1.89893 D1 0.00340 0.00000 -0.00010 0.00000 -0.00010 0.00330 D2 3.13827 0.00000 -0.00022 -0.00009 -0.00031 3.13796 D3 -3.13643 -0.00001 0.00008 -0.00010 -0.00002 -3.13645 D4 -0.00156 0.00000 -0.00004 -0.00019 -0.00022 -0.00179 D5 0.00378 0.00001 0.00070 0.00044 0.00113 0.00491 D6 -3.14077 0.00002 0.00067 0.00059 0.00126 -3.13951 D7 -3.13958 0.00001 0.00052 0.00054 0.00105 -3.13852 D8 -0.00094 0.00002 0.00049 0.00069 0.00118 0.00024 D9 -0.00824 -0.00001 -0.00111 -0.00068 -0.00178 -0.01002 D10 3.12300 -0.00003 -0.00242 -0.00089 -0.00330 3.11970 D11 3.14009 -0.00001 -0.00099 -0.00059 -0.00158 3.13851 D12 -0.01186 -0.00003 -0.00230 -0.00080 -0.00310 -0.01495 D13 0.00594 0.00001 0.00171 0.00093 0.00263 0.00857 D14 -3.13863 0.00002 0.00281 0.00186 0.00465 -3.13398 D15 -3.12458 0.00004 0.00312 0.00115 0.00425 -3.12033 D16 0.01403 0.00004 0.00422 0.00209 0.00627 0.02030 D17 0.87102 -0.00011 -0.00161 -0.00395 -0.00557 0.86545 D18 2.99696 -0.00014 -0.00160 -0.00416 -0.00580 2.99116 D19 -1.14805 -0.00008 -0.00243 -0.00347 -0.00590 -1.15395 D20 -2.28148 -0.00014 -0.00299 -0.00417 -0.00716 -2.28864 D21 -0.15553 -0.00016 -0.00298 -0.00438 -0.00739 -0.16292 D22 1.98264 -0.00010 -0.00381 -0.00368 -0.00750 1.97515 D23 0.00113 -0.00001 -0.00113 -0.00051 -0.00163 -0.00050 D24 -3.14037 -0.00002 -0.00103 -0.00041 -0.00143 3.14138 D25 -3.13759 -0.00001 -0.00219 -0.00141 -0.00359 -3.14117 D26 0.00409 -0.00002 -0.00208 -0.00131 -0.00338 0.00071 D27 -1.52049 -0.00002 -0.00515 0.00085 -0.00432 -1.52481 D28 0.61410 -0.00003 -0.00333 0.00059 -0.00276 0.61134 D29 2.61231 0.00000 -0.00233 0.00051 -0.00181 2.61050 D30 1.61817 -0.00002 -0.00407 0.00177 -0.00233 1.61584 D31 -2.53043 -0.00003 -0.00225 0.00151 -0.00076 -2.53119 D32 -0.53222 0.00000 -0.00124 0.00143 0.00018 -0.53204 D33 -0.00605 0.00000 -0.00009 -0.00018 -0.00027 -0.00632 D34 3.13850 -0.00001 -0.00006 -0.00033 -0.00039 3.13810 D35 3.13545 0.00001 -0.00019 -0.00028 -0.00047 3.13498 D36 -0.00318 -0.00001 -0.00016 -0.00043 -0.00060 -0.00378 D37 -0.24250 0.00021 0.00179 0.00371 0.00550 -0.23700 D38 1.73665 -0.00011 -0.00041 0.00110 0.00070 1.73735 D39 1.91649 0.00013 0.00224 0.00278 0.00501 1.92150 D40 -2.38755 -0.00020 0.00004 0.00017 0.00021 -2.38734 D41 -2.39424 0.00029 0.00270 0.00366 0.00635 -2.38789 D42 -0.41509 -0.00003 0.00050 0.00105 0.00155 -0.41354 D43 -1.12007 0.00003 0.00242 -0.00024 0.00214 -1.11793 D44 1.03794 0.00003 0.00443 -0.00055 0.00387 1.04181 D45 3.05622 0.00002 0.00281 -0.00047 0.00230 3.05852 D46 0.89063 -0.00009 -0.00211 -0.00148 -0.00354 0.88709 D47 -1.03282 -0.00008 -0.00254 -0.00112 -0.00365 -1.03647 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.012417 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-6.642128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.271721 -1.369511 -0.045137 2 6 0 -4.879135 -1.352468 -0.011917 3 6 0 -4.171804 -0.133124 0.021995 4 6 0 -4.893263 1.072155 0.009547 5 6 0 -6.297645 1.045911 -0.025686 6 6 0 -6.986444 -0.165354 -0.049122 7 1 0 -2.303226 -0.898346 -0.693686 8 1 0 -6.805068 -2.318753 -0.066276 9 1 0 -4.330634 -2.293122 -0.005596 10 6 0 -2.685236 -0.207841 0.085147 11 6 0 -4.206645 2.409303 0.034131 12 1 0 -6.854528 1.982711 -0.035065 13 1 0 -8.074379 -0.176257 -0.073084 14 1 0 -4.003757 2.747125 1.072217 15 8 0 -2.980209 2.373449 -0.699933 16 16 0 -1.768725 1.363959 -0.115887 17 8 0 -1.423887 1.779389 1.248065 18 1 0 -4.782604 3.196558 -0.495463 19 1 0 -2.382909 -0.654482 1.059384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393087 0.000000 3 C 2.437788 1.410060 0.000000 4 C 2.804437 2.424759 1.404762 0.000000 5 C 2.415639 2.786500 2.431378 1.405069 0.000000 6 C 1.400299 2.418961 2.815723 2.432340 1.393613 7 H 4.048650 2.703025 2.142276 3.329520 4.492410 8 H 1.089021 2.155430 3.423280 3.893457 3.402953 9 H 2.149986 1.088909 2.166005 3.412018 3.875394 10 C 3.772177 2.476446 1.489783 2.553329 3.825399 11 C 4.307001 3.821686 2.542695 1.503335 2.496938 12 H 3.402522 3.876356 3.417166 2.162790 1.089863 13 H 2.161992 3.405407 3.903972 3.418312 2.157018 14 H 4.831028 4.329930 3.070348 2.173940 3.059647 15 O 5.027182 4.238130 2.867749 2.420022 3.636255 16 S 5.268191 4.130912 2.834617 3.140640 4.540970 17 O 5.923634 4.830613 3.565389 3.751091 5.090575 18 H 4.823820 4.575672 3.424561 2.186405 2.672325 19 H 4.105374 2.804642 2.132636 3.222626 4.403848 6 7 8 9 10 6 C 0.000000 7 H 4.783855 0.000000 8 H 2.161092 4.762119 0.000000 9 H 3.403324 2.555239 2.475311 0.000000 10 C 4.303512 1.108743 4.631619 2.657811 0.000000 11 C 3.789865 3.885005 5.395962 4.704227 3.027661 12 H 2.152158 5.426659 4.301862 4.965245 4.711259 13 H 1.088253 5.849168 2.490278 4.301313 5.391557 14 H 4.316985 4.393140 5.899714 5.164554 3.382991 15 O 4.787379 3.341106 6.086693 4.907406 2.714115 16 S 5.437632 2.395322 6.239357 4.466517 1.830564 17 O 6.033801 3.422557 6.890527 5.158118 2.625350 18 H 4.044575 4.791122 5.890095 5.529993 4.040544 19 H 4.760312 1.771743 4.857201 2.759158 1.113565 11 12 13 14 15 11 C 0.000000 12 H 2.682919 0.000000 13 H 4.653599 2.480046 0.000000 14 H 1.110364 3.152348 5.140801 0.000000 15 O 1.429783 3.950326 5.731013 2.080336 0.000000 16 S 2.656821 5.123942 6.491176 2.884459 1.681628 17 O 3.100672 5.583872 7.056843 2.761008 2.563150 18 H 1.109941 2.445048 4.731814 1.807267 1.991970 19 H 3.709978 5.305468 5.822715 3.768056 3.552511 16 17 18 19 16 S 0.000000 17 O 1.466922 0.000000 18 H 3.547670 4.040946 0.000000 19 H 2.415075 2.622794 4.796519 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 -3.029309 -0.867790 0.008264 2 6 0 -1.769376 -1.456759 -0.071580 3 6 0 -0.600030 -0.669519 -0.037632 4 6 0 -0.722529 0.726036 0.066175 5 6 0 -1.997179 1.311992 0.144542 6 6 0 -3.145800 0.523183 0.119894 7 1 0 0.706364 -2.108296 -0.939076 8 1 0 -3.923812 -1.488532 -0.014338 9 1 0 -1.687027 -2.539357 -0.154786 10 6 0 0.705837 -1.383879 -0.099714 11 6 0 0.479145 1.628794 0.098127 12 1 0 -2.088899 2.394989 0.225205 13 1 0 -4.128944 0.985316 0.184367 14 1 0 0.863682 1.763329 1.131055 15 8 0 1.526221 1.124192 -0.734513 16 16 0 2.204497 -0.351954 -0.299993 17 8 0 2.767621 -0.234550 1.049439 18 1 0 0.277525 2.626426 -0.344647 19 1 0 0.833876 -1.992097 0.824247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3281366 0.6987608 0.5779652 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 341.6221547951 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000687 -0.000049 0.000085 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779874059379E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.000055092 0.000059984 0.000013863 2 6 0.000141057 -0.000013452 -0.000077081 3 6 -0.000059252 0.000124458 -0.000145661 4 6 0.000213142 0.000005332 0.000087631 5 6 0.000021233 0.000050665 -0.000010164 6 6 0.000025725 -0.000049225 -0.000016241 7 1 -0.000006128 -0.000074734 0.000084122 8 1 0.000020107 0.000006467 -0.000016088 9 1 -0.000048025 0.000014499 -0.000011253 10 6 0.000355876 0.000108976 0.000214546 11 6 -0.000203014 0.000021912 -0.000010100 12 1 -0.000005663 -0.000022786 0.000011136 13 1 0.000014511 0.000012021 0.000020997 14 1 0.000043185 -0.000048852 -0.000001358 15 8 0.000175789 -0.000305903 0.000331609 16 16 -0.000559605 0.000071924 -0.000346550 17 8 -0.000003567 -0.000075178 -0.000049399 18 1 0.000113991 -0.000065876 -0.000014924 19 1 -0.000184269 0.000179769 -0.000065084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559605 RMS 0.000142030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466098 RMS 0.000081287 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 12 13 14 15 16 17 18 DE= -8.24D-06 DEPred=-6.64D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 2.8857D+00 7.5947D-02 Trust test= 1.24D+00 RLast= 2.53D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00425 0.00823 0.01705 0.01863 0.01985 Eigenvalues --- 0.02025 0.02122 0.02153 0.02195 0.02217 Eigenvalues --- 0.02313 0.05410 0.06932 0.07730 0.08183 Eigenvalues --- 0.09822 0.11470 0.12064 0.12412 0.12670 Eigenvalues --- 0.14770 0.15950 0.15997 0.16001 0.16048 Eigenvalues --- 0.18026 0.21989 0.22041 0.22952 0.24101 Eigenvalues --- 0.24691 0.32212 0.33647 0.33676 0.33684 Eigenvalues --- 0.33717 0.35323 0.37145 0.37643 0.37973 Eigenvalues --- 0.38493 0.39482 0.40081 0.40959 0.43111 Eigenvalues --- 0.43794 0.45496 0.47682 0.48482 0.60833 Eigenvalues --- 0.63761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.47734885D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12364 -0.88824 -0.98731 1.32964 -0.57773 Iteration 1 RMS(Cart)= 0.00493713 RMS(Int)= 0.00004562 Iteration 2 RMS(Cart)= 0.00001508 RMS(Int)= 0.00004402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00001 -0.00007 -0.00002 -0.00007 2.63248 R2 2.64618 -0.00006 0.00011 -0.00010 0.00003 2.64622 R3 2.05795 -0.00002 -0.00004 -0.00003 -0.00006 2.05789 R4 2.66463 -0.00005 -0.00005 0.00000 -0.00006 2.66457 R5 2.05774 -0.00004 -0.00019 -0.00001 -0.00020 2.05754 R6 2.65462 -0.00013 -0.00038 -0.00004 -0.00045 2.65416 R7 2.81528 -0.00008 0.00030 0.00002 0.00035 2.81563 R8 2.65520 -0.00003 0.00007 0.00006 0.00012 2.65531 R9 2.84089 -0.00022 -0.00043 -0.00003 -0.00050 2.84039 R10 2.63355 -0.00002 -0.00022 0.00002 -0.00020 2.63335 R11 2.05954 -0.00002 -0.00006 0.00000 -0.00006 2.05948 R12 2.05650 -0.00002 -0.00003 -0.00002 -0.00004 2.05646 R13 2.09522 -0.00001 0.00030 -0.00017 0.00013 2.09535 R14 3.45926 -0.00033 -0.00086 0.00006 -0.00076 3.45850 R15 2.10433 -0.00018 -0.00046 -0.00012 -0.00058 2.10376 R16 2.09828 -0.00001 0.00003 0.00002 0.00004 2.09833 R17 2.70190 -0.00014 -0.00060 0.00032 -0.00031 2.70159 R18 2.09748 -0.00010 -0.00020 0.00000 -0.00020 2.09729 R19 3.17782 -0.00047 0.00009 0.00002 0.00009 3.17791 R20 2.77208 -0.00007 0.00026 -0.00007 0.00018 2.77226 A1 2.09413 0.00001 0.00009 0.00003 0.00012 2.09425 A2 2.09520 -0.00002 0.00005 -0.00003 0.00002 2.09523 A3 2.09385 0.00001 -0.00014 0.00000 -0.00014 2.09371 A4 2.10901 -0.00003 -0.00034 0.00003 -0.00033 2.10868 A5 2.08645 -0.00002 -0.00008 0.00000 -0.00006 2.08639 A6 2.08770 0.00005 0.00042 -0.00004 0.00039 2.08809 A7 2.07614 0.00003 0.00038 -0.00007 0.00030 2.07643 A8 2.04676 -0.00004 -0.00020 0.00005 -0.00007 2.04669 A9 2.16022 0.00001 -0.00019 0.00002 -0.00024 2.15997 A10 2.09154 0.00002 -0.00010 0.00006 -0.00001 2.09154 A11 2.12755 0.00002 0.00006 -0.00021 -0.00030 2.12725 A12 2.06409 -0.00004 0.00004 0.00015 0.00031 2.06440 A13 2.10676 -0.00002 -0.00006 -0.00005 -0.00015 2.10661 A14 2.08849 0.00003 -0.00001 0.00003 0.00004 2.08853 A15 2.08794 -0.00001 0.00007 0.00003 0.00012 2.08805 A16 2.08874 0.00000 0.00004 0.00000 0.00004 2.08878 A17 2.09637 0.00001 -0.00014 0.00000 -0.00014 2.09622 A18 2.09808 -0.00001 0.00010 0.00000 0.00010 2.09818 A19 1.92331 -0.00001 -0.00108 0.00032 -0.00074 1.92257 A20 2.03966 -0.00011 -0.00073 -0.00018 -0.00094 2.03872 A21 1.90510 -0.00003 -0.00065 -0.00014 -0.00079 1.90431 A22 1.85991 0.00005 0.00060 0.00016 0.00078 1.86069 A23 1.84546 0.00002 0.00100 0.00004 0.00104 1.84650 A24 1.88026 0.00010 0.00112 -0.00019 0.00091 1.88117 A25 1.94911 0.00001 0.00062 0.00008 0.00075 1.94986 A26 1.94021 -0.00009 -0.00126 -0.00020 -0.00170 1.93852 A27 1.96716 0.00006 0.00068 -0.00017 0.00059 1.96774 A28 1.90804 0.00001 0.00041 0.00006 0.00057 1.90861 A29 1.90192 0.00003 -0.00028 0.00029 0.00000 1.90192 A30 1.79049 -0.00003 -0.00028 -0.00006 -0.00028 1.79020 A31 2.04284 0.00007 -0.00059 -0.00027 -0.00096 2.04187 A32 1.76491 0.00011 0.00000 0.00016 0.00008 1.76498 A33 1.83252 -0.00009 0.00070 -0.00047 0.00021 1.83273 A34 1.89893 -0.00006 -0.00390 0.00004 -0.00384 1.89509 D1 0.00330 0.00000 -0.00014 -0.00006 -0.00021 0.00309 D2 3.13796 0.00000 -0.00020 -0.00033 -0.00054 3.13742 D3 -3.13645 -0.00001 -0.00027 0.00009 -0.00018 -3.13663 D4 -0.00179 0.00000 -0.00032 -0.00018 -0.00051 -0.00230 D5 0.00491 0.00001 0.00134 0.00027 0.00162 0.00653 D6 -3.13951 0.00001 0.00127 0.00037 0.00165 -3.13786 D7 -3.13852 0.00001 0.00146 0.00013 0.00159 -3.13693 D8 0.00024 0.00001 0.00140 0.00023 0.00162 0.00186 D9 -0.01002 0.00000 -0.00184 -0.00029 -0.00214 -0.01216 D10 3.11970 -0.00001 -0.00270 -0.00093 -0.00365 3.11605 D11 3.13851 -0.00001 -0.00178 -0.00003 -0.00181 3.13670 D12 -0.01495 -0.00001 -0.00265 -0.00066 -0.00332 -0.01827 D13 0.00857 0.00000 0.00263 0.00043 0.00307 0.01164 D14 -3.13398 0.00000 0.00424 0.00101 0.00529 -3.12869 D15 -3.12033 0.00001 0.00354 0.00111 0.00469 -3.11565 D16 0.02030 0.00001 0.00516 0.00169 0.00690 0.02721 D17 0.86545 -0.00007 -0.00610 -0.00267 -0.00875 0.85670 D18 2.99116 -0.00010 -0.00673 -0.00232 -0.00900 2.98216 D19 -1.15395 -0.00008 -0.00632 -0.00282 -0.00912 -1.16307 D20 -2.28864 -0.00008 -0.00700 -0.00334 -0.01033 -2.29897 D21 -0.16292 -0.00011 -0.00764 -0.00299 -0.01059 -0.17351 D22 1.97515 -0.00009 -0.00722 -0.00349 -0.01071 1.96444 D23 -0.00050 0.00000 -0.00147 -0.00022 -0.00170 -0.00220 D24 3.14138 -0.00001 -0.00134 -0.00031 -0.00165 3.13974 D25 -3.14117 0.00000 -0.00305 -0.00078 -0.00384 3.13817 D26 0.00071 0.00000 -0.00291 -0.00087 -0.00379 -0.00308 D27 -1.52481 0.00005 0.00031 0.00036 0.00072 -1.52409 D28 0.61134 0.00001 0.00041 0.00035 0.00077 0.61211 D29 2.61050 -0.00005 -0.00033 0.00004 -0.00030 2.61020 D30 1.61584 0.00004 0.00191 0.00094 0.00290 1.61874 D31 -2.53119 0.00000 0.00201 0.00092 0.00296 -2.52823 D32 -0.53204 -0.00006 0.00127 0.00061 0.00189 -0.53015 D33 -0.00632 0.00000 -0.00053 -0.00013 -0.00066 -0.00698 D34 3.13810 -0.00001 -0.00046 -0.00023 -0.00069 3.13741 D35 3.13498 0.00001 -0.00067 -0.00005 -0.00072 3.13426 D36 -0.00378 0.00000 -0.00060 -0.00015 -0.00075 -0.00453 D37 -0.23700 0.00011 0.00432 0.00211 0.00641 -0.23059 D38 1.73735 0.00006 0.00031 0.00206 0.00234 1.73969 D39 1.92150 0.00006 0.00288 0.00253 0.00541 1.92691 D40 -2.38734 0.00001 -0.00114 0.00249 0.00134 -2.38600 D41 -2.38789 0.00015 0.00481 0.00257 0.00739 -2.38049 D42 -0.41354 0.00010 0.00079 0.00253 0.00332 -0.41022 D43 -1.11793 0.00000 -0.00328 -0.00073 -0.00395 -1.12187 D44 1.04181 -0.00004 -0.00302 -0.00072 -0.00374 1.03806 D45 3.05852 -0.00001 -0.00332 -0.00039 -0.00364 3.05488 D46 0.88709 -0.00001 0.00110 -0.00052 0.00049 0.88759 D47 -1.03647 0.00006 0.00162 -0.00008 0.00152 -1.03495 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.018980 0.001800 NO RMS Displacement 0.004938 0.001200 NO Predicted change in Energy=-1.961869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.271546 -1.369413 -0.049202 2 6 0 -4.878992 -1.352679 -0.016105 3 6 0 -4.171912 -0.133355 0.022207 4 6 0 -4.893046 1.071860 0.011676 5 6 0 -6.297526 1.045892 -0.022300 6 6 0 -6.986269 -0.165230 -0.048401 7 1 0 -2.302319 -0.904313 -0.683642 8 1 0 -6.805023 -2.318456 -0.073942 9 1 0 -4.330737 -2.293369 -0.013019 10 6 0 -2.685354 -0.208153 0.089734 11 6 0 -4.205814 2.408431 0.034197 12 1 0 -6.854310 1.982738 -0.028636 13 1 0 -8.074215 -0.176206 -0.070712 14 1 0 -3.998821 2.746611 1.071380 15 8 0 -2.982506 2.369842 -0.704615 16 16 0 -1.769434 1.362350 -0.120277 17 8 0 -1.425150 1.786323 1.241289 18 1 0 -4.782212 3.196214 -0.493913 19 1 0 -2.386632 -0.647784 1.067915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393048 0.000000 3 C 2.437499 1.410029 0.000000 4 C 2.804243 2.424738 1.404523 0.000000 5 C 2.415595 2.786650 2.431221 1.405131 0.000000 6 C 1.400317 2.419028 2.815423 2.432197 1.393508 7 H 4.046429 2.699237 2.141957 3.331755 4.494702 8 H 1.088987 2.155381 3.423038 3.893228 3.402801 9 H 2.149824 1.088802 2.166132 3.411973 3.875436 10 C 3.772082 2.476527 1.489970 2.553121 3.825306 11 C 4.306542 3.821209 2.542039 1.503069 2.496990 12 H 3.402492 3.876472 3.416971 2.162841 1.089829 13 H 2.161903 3.405367 3.903644 3.418230 2.156964 14 H 4.833491 4.331455 3.070004 2.174259 3.061474 15 O 5.022886 4.234131 2.865127 2.418263 3.634247 16 S 5.266554 4.129356 2.833608 3.139864 4.540194 17 O 5.925503 4.833570 3.565954 3.748161 5.087725 18 H 4.822949 4.574942 3.424160 2.186501 2.672542 19 H 4.106246 2.807817 2.131987 3.217907 4.399113 6 7 8 9 10 6 C 0.000000 7 H 4.784262 0.000000 8 H 2.160992 4.758768 0.000000 9 H 3.403245 2.548272 2.475163 0.000000 10 C 4.303347 1.108812 4.631614 2.658189 0.000000 11 C 3.789654 3.887526 5.395464 4.703696 3.026779 12 H 2.152108 5.429983 4.301714 4.965254 4.711072 13 H 1.088230 5.849838 2.489999 4.301085 5.391344 14 H 4.319441 4.391750 5.902664 5.165993 3.379268 15 O 4.784070 3.344127 6.081902 4.903221 2.713917 16 S 5.436362 2.395644 6.237599 4.464981 1.830162 17 O 6.033068 3.422617 6.893626 5.163294 2.625286 18 H 4.044213 4.795851 5.888950 5.529070 4.040689 19 H 4.757697 1.772250 4.859750 2.766932 1.113261 11 12 13 14 15 11 C 0.000000 12 H 2.683224 0.000000 13 H 4.653588 2.480116 0.000000 14 H 1.110388 3.153943 5.143547 0.000000 15 O 1.429621 3.949388 5.727975 2.080628 0.000000 16 S 2.655955 5.123401 6.489983 2.882081 1.681677 17 O 3.094541 5.579164 7.055703 2.752237 2.559765 18 H 1.109836 2.445935 4.731766 1.807204 1.991539 19 H 3.703842 5.299265 5.819576 3.757803 3.550070 16 17 18 19 16 S 0.000000 17 O 1.467019 0.000000 18 H 3.546758 4.033433 0.000000 19 H 2.415237 2.622857 4.791078 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 -3.029239 -0.866466 0.005388 2 6 0 -1.769655 -1.456292 -0.072937 3 6 0 -0.600035 -0.669687 -0.035207 4 6 0 -0.721699 0.725733 0.068160 5 6 0 -1.996072 1.312490 0.146143 6 6 0 -3.145004 0.524386 0.119475 7 1 0 0.705237 -2.116756 -0.924159 8 1 0 -3.924182 -1.486394 -0.020279 9 1 0 -1.688076 -2.538732 -0.157554 10 6 0 0.705781 -1.385043 -0.091056 11 6 0 0.480489 1.627463 0.097196 12 1 0 -2.087160 2.395415 0.228032 13 1 0 -4.127965 0.986806 0.184296 14 1 0 0.868298 1.762135 1.128907 15 8 0 1.523586 1.120384 -0.738648 16 16 0 2.203376 -0.354230 -0.301113 17 8 0 2.768903 -0.226764 1.046506 18 1 0 0.279409 2.625007 -0.345761 19 1 0 0.833106 -1.984264 0.838499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3301068 0.6990318 0.5782731 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 341.6716108475 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000894 -0.000105 0.000076 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779944485506E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000068400 0.000019558 -0.000000337 2 6 0.000044475 -0.000004261 -0.000035198 3 6 0.000129529 -0.000035596 -0.000083991 4 6 -0.000070768 0.000041194 0.000053834 5 6 0.000048455 0.000077837 -0.000024373 6 6 -0.000018775 -0.000077868 0.000001842 7 1 0.000095047 -0.000048627 0.000163012 8 1 0.000012541 -0.000016370 -0.000003805 9 1 -0.000006936 -0.000012717 -0.000000638 10 6 0.000100433 0.000065439 -0.000033597 11 6 -0.000207242 0.000122052 0.000087332 12 1 -0.000007258 -0.000006995 -0.000001080 13 1 -0.000003836 0.000018412 -0.000000547 14 1 0.000052080 -0.000051828 -0.000002525 15 8 0.000323145 -0.000213533 0.000083382 16 16 -0.000539232 0.000240158 -0.000250739 17 8 0.000170949 -0.000185893 0.000029479 18 1 0.000032553 -0.000039344 -0.000011595 19 1 -0.000086760 0.000108382 0.000029543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539232 RMS 0.000121374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312550 RMS 0.000058989 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 12 13 14 15 16 17 18 19 DE= -7.04D-06 DEPred=-1.96D-06 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 2.8857D+00 9.4823D-02 Trust test= 3.59D+00 RLast= 3.16D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00370 0.00527 0.01587 0.01859 0.01965 Eigenvalues --- 0.02024 0.02108 0.02123 0.02154 0.02200 Eigenvalues --- 0.02301 0.05414 0.06968 0.07637 0.07755 Eigenvalues --- 0.10670 0.11617 0.12179 0.12552 0.13152 Eigenvalues --- 0.14629 0.15931 0.15996 0.16000 0.16079 Eigenvalues --- 0.18067 0.21681 0.22000 0.22754 0.24096 Eigenvalues --- 0.24685 0.30674 0.33665 0.33684 0.33705 Eigenvalues --- 0.33774 0.34252 0.37158 0.37363 0.38069 Eigenvalues --- 0.38612 0.39486 0.40303 0.41009 0.43038 Eigenvalues --- 0.43555 0.45300 0.47697 0.48499 0.56887 Eigenvalues --- 0.65758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.15143150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70832 -0.31703 -0.51089 0.13070 -0.01110 Iteration 1 RMS(Cart)= 0.00564201 RMS(Int)= 0.00001784 Iteration 2 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00006 -0.00005 0.00001 -0.00004 2.63244 R2 2.64622 0.00000 -0.00010 0.00012 0.00002 2.64623 R3 2.05789 0.00001 -0.00008 0.00003 -0.00004 2.05784 R4 2.66457 0.00002 -0.00012 0.00007 -0.00005 2.66452 R5 2.05754 0.00001 -0.00021 0.00003 -0.00018 2.05736 R6 2.65416 0.00008 -0.00041 0.00011 -0.00030 2.65386 R7 2.81563 -0.00004 0.00024 -0.00004 0.00019 2.81582 R8 2.65531 -0.00002 0.00014 -0.00009 0.00005 2.65536 R9 2.84039 -0.00001 -0.00045 0.00004 -0.00040 2.83999 R10 2.63335 0.00006 -0.00016 0.00002 -0.00013 2.63322 R11 2.05948 0.00000 -0.00006 -0.00002 -0.00008 2.05940 R12 2.05646 0.00000 -0.00006 0.00002 -0.00003 2.05642 R13 2.09535 -0.00005 0.00020 -0.00017 0.00002 2.09537 R14 3.45850 -0.00017 -0.00129 0.00004 -0.00126 3.45725 R15 2.10376 -0.00004 -0.00053 0.00002 -0.00051 2.10325 R16 2.09833 -0.00001 0.00009 -0.00005 0.00004 2.09837 R17 2.70159 0.00011 -0.00017 0.00013 -0.00004 2.70155 R18 2.09729 -0.00004 -0.00023 -0.00001 -0.00024 2.09705 R19 3.17791 -0.00031 0.00026 0.00011 0.00037 3.17828 R20 2.77226 0.00001 0.00010 0.00012 0.00021 2.77248 A1 2.09425 0.00000 0.00012 -0.00002 0.00010 2.09435 A2 2.09523 -0.00002 -0.00001 -0.00004 -0.00005 2.09517 A3 2.09371 0.00002 -0.00010 0.00006 -0.00005 2.09366 A4 2.10868 0.00000 -0.00028 -0.00002 -0.00030 2.10838 A5 2.08639 -0.00001 -0.00014 0.00003 -0.00010 2.08629 A6 2.08809 0.00001 0.00041 -0.00001 0.00040 2.08849 A7 2.07643 -0.00002 0.00028 -0.00002 0.00027 2.07670 A8 2.04669 0.00002 -0.00020 0.00010 -0.00009 2.04661 A9 2.15997 0.00001 -0.00009 -0.00009 -0.00020 2.15977 A10 2.09154 0.00002 -0.00007 0.00004 -0.00003 2.09151 A11 2.12725 -0.00004 -0.00004 -0.00007 -0.00012 2.12713 A12 2.06440 0.00002 0.00011 0.00002 0.00014 2.06454 A13 2.10661 -0.00001 -0.00010 -0.00002 -0.00012 2.10648 A14 2.08853 0.00001 0.00008 -0.00005 0.00003 2.08856 A15 2.08805 -0.00001 0.00002 0.00007 0.00010 2.08815 A16 2.08878 0.00000 0.00003 0.00003 0.00005 2.08883 A17 2.09622 0.00002 -0.00010 0.00003 -0.00006 2.09616 A18 2.09818 -0.00002 0.00007 -0.00006 0.00001 2.09819 A19 1.92257 0.00004 -0.00094 0.00050 -0.00043 1.92214 A20 2.03872 -0.00003 -0.00059 -0.00021 -0.00083 2.03789 A21 1.90431 0.00001 -0.00076 -0.00021 -0.00096 1.90335 A22 1.86069 -0.00001 0.00076 0.00018 0.00095 1.86164 A23 1.84650 -0.00002 0.00074 -0.00003 0.00070 1.84720 A24 1.88117 0.00001 0.00098 -0.00022 0.00077 1.88194 A25 1.94986 -0.00001 0.00044 0.00032 0.00076 1.95063 A26 1.93852 -0.00004 -0.00090 -0.00019 -0.00109 1.93743 A27 1.96774 0.00002 0.00032 -0.00010 0.00022 1.96796 A28 1.90861 -0.00001 0.00023 -0.00016 0.00007 1.90868 A29 1.90192 0.00004 -0.00002 0.00031 0.00029 1.90221 A30 1.79020 0.00000 -0.00012 -0.00021 -0.00033 1.78988 A31 2.04187 0.00003 0.00005 0.00009 0.00014 2.04202 A32 1.76498 0.00009 0.00051 0.00045 0.00094 1.76593 A33 1.83273 -0.00014 0.00019 -0.00053 -0.00033 1.83240 A34 1.89509 0.00013 -0.00360 0.00026 -0.00334 1.89175 D1 0.00309 0.00000 -0.00013 -0.00018 -0.00031 0.00278 D2 3.13742 0.00001 -0.00044 -0.00009 -0.00053 3.13690 D3 -3.13663 -0.00001 -0.00012 -0.00023 -0.00036 -3.13698 D4 -0.00230 0.00000 -0.00043 -0.00014 -0.00057 -0.00287 D5 0.00653 0.00000 0.00123 0.00044 0.00167 0.00820 D6 -3.13786 0.00000 0.00140 0.00019 0.00159 -3.13627 D7 -3.13693 0.00000 0.00122 0.00050 0.00171 -3.13522 D8 0.00186 0.00000 0.00139 0.00025 0.00163 0.00350 D9 -0.01216 0.00001 -0.00171 -0.00033 -0.00204 -0.01420 D10 3.11605 0.00001 -0.00286 -0.00101 -0.00386 3.11218 D11 3.13670 0.00000 -0.00139 -0.00042 -0.00182 3.13488 D12 -0.01827 0.00000 -0.00255 -0.00110 -0.00365 -0.02192 D13 0.01164 -0.00001 0.00244 0.00058 0.00302 0.01466 D14 -3.12869 -0.00002 0.00437 0.00148 0.00585 -3.12283 D15 -3.11565 -0.00001 0.00367 0.00130 0.00497 -3.11067 D16 0.02721 -0.00002 0.00560 0.00220 0.00781 0.03502 D17 0.85670 -0.00005 -0.00720 -0.00402 -0.01122 0.84548 D18 2.98216 -0.00005 -0.00738 -0.00352 -0.01091 2.97125 D19 -1.16307 -0.00005 -0.00713 -0.00414 -0.01127 -1.17435 D20 -2.29897 -0.00005 -0.00841 -0.00473 -0.01314 -2.31211 D21 -0.17351 -0.00005 -0.00859 -0.00423 -0.01282 -0.18634 D22 1.96444 -0.00005 -0.00833 -0.00485 -0.01319 1.95125 D23 -0.00220 0.00001 -0.00138 -0.00032 -0.00170 -0.00391 D24 3.13974 0.00000 -0.00130 -0.00022 -0.00151 3.13822 D25 3.13817 0.00001 -0.00324 -0.00119 -0.00443 3.13374 D26 -0.00308 0.00001 -0.00316 -0.00109 -0.00425 -0.00732 D27 -1.52409 0.00004 -0.00045 0.00032 -0.00013 -1.52423 D28 0.61211 -0.00001 -0.00048 0.00020 -0.00028 0.61183 D29 2.61020 -0.00001 -0.00100 -0.00025 -0.00125 2.60894 D30 1.61874 0.00004 0.00145 0.00121 0.00266 1.62140 D31 -2.52823 -0.00001 0.00142 0.00109 0.00251 -2.52573 D32 -0.53015 -0.00002 0.00090 0.00064 0.00154 -0.52861 D33 -0.00698 0.00000 -0.00047 -0.00019 -0.00067 -0.00765 D34 3.13741 0.00000 -0.00064 0.00006 -0.00058 3.13683 D35 3.13426 0.00001 -0.00055 -0.00030 -0.00085 3.13341 D36 -0.00453 0.00000 -0.00072 -0.00005 -0.00077 -0.00530 D37 -0.23059 0.00005 0.00608 0.00356 0.00965 -0.22094 D38 1.73969 0.00017 0.00242 0.00384 0.00626 1.74595 D39 1.92691 0.00007 0.00506 0.00422 0.00927 1.93618 D40 -2.38600 0.00020 0.00140 0.00450 0.00589 -2.38011 D41 -2.38049 0.00005 0.00672 0.00417 0.01089 -2.36960 D42 -0.41022 0.00017 0.00306 0.00445 0.00751 -0.40271 D43 -1.12187 0.00002 -0.00093 -0.00006 -0.00099 -1.12286 D44 1.03806 -0.00003 -0.00082 0.00010 -0.00072 1.03735 D45 3.05488 0.00001 -0.00080 0.00028 -0.00053 3.05436 D46 0.88759 -0.00003 -0.00155 -0.00165 -0.00321 0.88437 D47 -1.03495 0.00005 -0.00079 -0.00135 -0.00214 -1.03709 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.023663 0.001800 NO RMS Displacement 0.005642 0.001200 NO Predicted change in Energy=-4.297706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.271362 -1.369379 -0.053874 2 6 0 -4.878831 -1.352798 -0.020668 3 6 0 -4.172112 -0.133459 0.022547 4 6 0 -4.893099 1.071676 0.014326 5 6 0 -6.297633 1.045799 -0.018567 6 6 0 -6.986201 -0.165268 -0.047895 7 1 0 -2.301236 -0.911727 -0.671120 8 1 0 -6.804784 -2.318310 -0.082768 9 1 0 -4.330738 -2.293479 -0.021134 10 6 0 -2.685684 -0.208280 0.094944 11 6 0 -4.205630 2.407920 0.034605 12 1 0 -6.854432 1.982602 -0.021679 13 1 0 -8.074157 -0.176340 -0.068791 14 1 0 -3.994983 2.746850 1.070828 15 8 0 -2.984804 2.367475 -0.708164 16 16 0 -1.770126 1.360100 -0.126396 17 8 0 -1.422252 1.791355 1.232088 18 1 0 -4.782735 3.195593 -0.492635 19 1 0 -2.391015 -0.639025 1.077988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393026 0.000000 3 C 2.437251 1.410003 0.000000 4 C 2.804106 2.424769 1.404365 0.000000 5 C 2.415579 2.786803 2.431086 1.405158 0.000000 6 C 1.400326 2.419087 2.815151 2.432073 1.393438 7 H 4.043803 2.694740 2.141740 3.334888 4.497657 8 H 1.088964 2.155311 3.422810 3.893067 3.402726 9 H 2.149664 1.088708 2.166277 3.412004 3.875494 10 C 3.771921 2.476526 1.490069 2.552933 3.825150 11 C 4.306166 3.820898 2.541629 1.502855 2.496934 12 H 3.402468 3.876584 3.416799 2.162848 1.089787 13 H 2.161859 3.405361 3.903350 3.418126 2.156892 14 H 4.836341 4.333551 3.070252 2.174630 3.063096 15 O 5.019326 4.230889 2.863269 2.417163 3.632796 16 S 5.264641 4.127353 2.832391 3.139419 4.539685 17 O 5.929402 4.837668 3.567860 3.748021 5.088156 18 H 4.821565 4.573822 3.423574 2.186370 2.672316 19 H 4.107508 2.811716 2.131164 3.212211 4.393487 6 7 8 9 10 6 C 0.000000 7 H 4.784821 0.000000 8 H 2.160952 4.754638 0.000000 9 H 3.403157 2.539803 2.474938 0.000000 10 C 4.303104 1.108824 4.631500 2.658520 0.000000 11 C 3.789417 3.891634 5.395056 4.703394 3.026282 12 H 2.152068 5.434198 4.301632 4.965269 4.710841 13 H 1.088213 5.850659 2.489887 4.300899 5.391055 14 H 4.321962 4.391850 5.906065 5.168174 3.376301 15 O 4.781414 3.349895 6.077824 4.899799 2.714584 16 S 5.435104 2.395829 6.235414 4.462785 1.829496 17 O 6.035252 3.420741 6.898539 5.168726 2.624481 18 H 4.043321 4.802058 5.887257 5.527795 4.040943 19 H 4.754765 1.772514 4.862994 2.776295 1.112990 11 12 13 14 15 11 C 0.000000 12 H 2.683322 0.000000 13 H 4.653450 2.480117 0.000000 14 H 1.110407 3.155011 5.146206 0.000000 15 O 1.429600 3.948849 5.725497 2.080673 0.000000 16 S 2.656225 5.123343 6.488820 2.882085 1.681874 17 O 3.092137 5.578269 7.057758 2.749167 2.556963 18 H 1.109712 2.446441 4.731071 1.807302 1.991178 19 H 3.696668 5.291908 5.816123 3.746587 3.547107 16 17 18 19 16 S 0.000000 17 O 1.467133 0.000000 18 H 3.546686 4.029814 0.000000 19 H 2.415066 2.620877 4.784504 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 -3.029089 -0.865933 0.001758 2 6 0 -1.769565 -1.456099 -0.074558 3 6 0 -0.599990 -0.669701 -0.032347 4 6 0 -0.721430 0.725587 0.070912 5 6 0 -1.995778 1.312572 0.148068 6 6 0 -3.144723 0.524709 0.118627 7 1 0 0.704438 -2.126350 -0.906243 8 1 0 -3.924166 -1.485460 -0.027684 9 1 0 -1.688313 -2.538336 -0.160851 10 6 0 0.705947 -1.385556 -0.081189 11 6 0 0.480746 1.627065 0.097083 12 1 0 -2.086727 2.395362 0.231312 13 1 0 -4.127681 0.987105 0.183361 14 1 0 0.871358 1.762580 1.127647 15 8 0 1.521187 1.118247 -0.740978 16 16 0 2.201924 -0.356079 -0.303188 17 8 0 2.772706 -0.221202 1.041614 18 1 0 0.279415 2.624028 -0.346752 19 1 0 0.833040 -1.973877 0.855012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3320337 0.6991441 0.5783583 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 341.6992238950 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000684 -0.000151 -0.000015 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780004270144E-01 A.U. after 13 cycles NFock= 12 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 -0.000077122 -0.000013419 -0.000015494 2 6 -0.000053068 0.000016896 -0.000001332 3 6 0.000235474 -0.000158630 -0.000020026 4 6 -0.000249467 0.000056614 -0.000039431 5 6 0.000055338 0.000077797 -0.000041074 6 6 -0.000055358 -0.000095467 0.000020184 7 1 0.000197088 -0.000034512 0.000208583 8 1 0.000000387 -0.000029729 0.000011658 9 1 0.000032204 -0.000034974 0.000011912 10 6 -0.000197149 -0.000016429 -0.000256025 11 6 -0.000060382 0.000160329 0.000215262 12 1 -0.000015818 0.000012734 -0.000009277 13 1 -0.000019021 0.000017568 -0.000018564 14 1 0.000041703 -0.000059237 -0.000014322 15 8 0.000399013 -0.000256350 -0.000111178 16 16 -0.000545350 0.000600683 -0.000156589 17 8 0.000330010 -0.000279485 0.000074196 18 1 -0.000030686 0.000011148 -0.000007253 19 1 0.000012206 0.000024461 0.000148770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600683 RMS 0.000167108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360454 RMS 0.000084684 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 12 13 14 15 16 17 18 19 20 DE= -5.98D-06 DEPred=-4.30D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 2.8857D+00 1.1952D-01 Trust test= 1.39D+00 RLast= 3.98D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00215 0.00486 0.01651 0.01859 0.01964 Eigenvalues --- 0.02024 0.02098 0.02123 0.02155 0.02205 Eigenvalues --- 0.02301 0.05438 0.06817 0.07049 0.07761 Eigenvalues --- 0.10327 0.11957 0.12277 0.12573 0.13663 Eigenvalues --- 0.15143 0.15917 0.16000 0.16005 0.16240 Eigenvalues --- 0.18542 0.21974 0.22091 0.23367 0.24102 Eigenvalues --- 0.24755 0.27435 0.33664 0.33685 0.33706 Eigenvalues --- 0.33782 0.35018 0.37179 0.37646 0.38432 Eigenvalues --- 0.38621 0.39478 0.40037 0.41149 0.43156 Eigenvalues --- 0.44439 0.44933 0.47768 0.48530 0.58773 Eigenvalues --- 0.70925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.68024918D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01313 -0.99232 -0.19433 0.14994 0.02358 Iteration 1 RMS(Cart)= 0.00760168 RMS(Int)= 0.00003461 Iteration 2 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 0.00009 0.00007 0.00002 0.00009 2.63253 R2 2.64623 0.00003 -0.00005 -0.00009 -0.00014 2.64609 R3 2.05784 0.00003 -0.00003 -0.00001 -0.00004 2.05780 R4 2.66452 0.00008 -0.00007 -0.00006 -0.00012 2.66440 R5 2.05736 0.00005 -0.00017 0.00000 -0.00017 2.05719 R6 2.65386 0.00019 -0.00020 0.00000 -0.00021 2.65366 R7 2.81582 0.00001 0.00016 -0.00001 0.00014 2.81597 R8 2.65536 0.00002 -0.00002 0.00004 0.00002 2.65539 R9 2.83999 0.00015 -0.00045 0.00002 -0.00043 2.83955 R10 2.63322 0.00012 -0.00002 0.00002 0.00001 2.63322 R11 2.05940 0.00002 -0.00008 0.00001 -0.00007 2.05933 R12 2.05642 0.00002 -0.00003 0.00000 -0.00003 2.05639 R13 2.09537 -0.00005 0.00002 -0.00010 -0.00008 2.09529 R14 3.45725 0.00008 -0.00168 0.00005 -0.00164 3.45560 R15 2.10325 0.00013 -0.00061 0.00019 -0.00042 2.10283 R16 2.09837 -0.00002 0.00004 -0.00011 -0.00007 2.09829 R17 2.70155 0.00022 0.00010 0.00018 0.00028 2.70184 R18 2.09705 0.00003 -0.00035 0.00000 -0.00035 2.09670 R19 3.17828 -0.00031 -0.00032 -0.00003 -0.00034 3.17794 R20 2.77248 0.00006 0.00023 -0.00003 0.00020 2.77268 A1 2.09435 0.00000 0.00011 0.00003 0.00014 2.09449 A2 2.09517 -0.00001 -0.00018 0.00000 -0.00017 2.09500 A3 2.09366 0.00002 0.00007 -0.00004 0.00003 2.09369 A4 2.10838 0.00004 -0.00026 0.00000 -0.00027 2.10811 A5 2.08629 -0.00001 -0.00021 0.00002 -0.00019 2.08610 A6 2.08849 -0.00003 0.00047 -0.00002 0.00046 2.08895 A7 2.07670 -0.00006 0.00018 -0.00003 0.00016 2.07686 A8 2.04661 0.00010 -0.00007 0.00024 0.00020 2.04680 A9 2.15977 -0.00004 -0.00014 -0.00022 -0.00040 2.15938 A10 2.09151 0.00002 0.00004 0.00003 0.00007 2.09158 A11 2.12713 -0.00008 -0.00018 -0.00032 -0.00052 2.12661 A12 2.06454 0.00007 0.00013 0.00029 0.00043 2.06498 A13 2.10648 0.00000 -0.00014 -0.00004 -0.00019 2.10629 A14 2.08856 0.00001 0.00013 0.00004 0.00018 2.08873 A15 2.08815 -0.00001 0.00001 0.00000 0.00001 2.08816 A16 2.08883 0.00000 0.00004 0.00000 0.00004 2.08887 A17 2.09616 0.00002 0.00006 -0.00001 0.00005 2.09621 A18 2.09819 -0.00002 -0.00010 0.00002 -0.00009 2.09810 A19 1.92214 0.00008 -0.00042 0.00040 -0.00001 1.92213 A20 2.03789 0.00004 -0.00089 -0.00004 -0.00098 2.03692 A21 1.90335 0.00005 -0.00078 -0.00029 -0.00106 1.90229 A22 1.86164 -0.00006 0.00102 0.00014 0.00118 1.86282 A23 1.84720 -0.00006 0.00049 -0.00017 0.00032 1.84752 A24 1.88194 -0.00006 0.00076 -0.00006 0.00071 1.88264 A25 1.95063 -0.00001 0.00060 0.00035 0.00095 1.95158 A26 1.93743 0.00003 -0.00133 -0.00053 -0.00187 1.93555 A27 1.96796 -0.00003 0.00044 -0.00012 0.00032 1.96828 A28 1.90868 -0.00002 -0.00003 0.00016 0.00013 1.90881 A29 1.90221 0.00003 0.00074 0.00013 0.00087 1.90307 A30 1.78988 0.00000 -0.00050 0.00000 -0.00050 1.78938 A31 2.04202 -0.00001 0.00020 0.00019 0.00038 2.04240 A32 1.76593 0.00006 0.00100 0.00027 0.00123 1.76716 A33 1.83240 -0.00016 -0.00071 -0.00055 -0.00127 1.83113 A34 1.89175 0.00029 -0.00238 0.00024 -0.00214 1.88961 D1 0.00278 0.00000 -0.00029 -0.00002 -0.00032 0.00247 D2 3.13690 0.00001 -0.00048 -0.00023 -0.00071 3.13619 D3 -3.13698 0.00000 -0.00036 0.00008 -0.00028 -3.13727 D4 -0.00287 0.00000 -0.00055 -0.00013 -0.00068 -0.00355 D5 0.00820 -0.00001 0.00146 0.00028 0.00174 0.00994 D6 -3.13627 -0.00001 0.00138 0.00035 0.00173 -3.13454 D7 -3.13522 -0.00001 0.00153 0.00018 0.00171 -3.13351 D8 0.00350 -0.00001 0.00145 0.00025 0.00170 0.00519 D9 -0.01420 0.00002 -0.00170 -0.00040 -0.00211 -0.01631 D10 3.11218 0.00003 -0.00322 -0.00118 -0.00440 3.10778 D11 3.13488 0.00001 -0.00151 -0.00019 -0.00171 3.13317 D12 -0.02192 0.00002 -0.00303 -0.00097 -0.00400 -0.02592 D13 0.01466 -0.00002 0.00253 0.00057 0.00310 0.01776 D14 -3.12283 -0.00004 0.00501 0.00115 0.00616 -3.11668 D15 -3.11067 -0.00004 0.00415 0.00140 0.00555 -3.10513 D16 0.03502 -0.00005 0.00663 0.00198 0.00860 0.04362 D17 0.84548 -0.00002 -0.01033 -0.00529 -0.01562 0.82987 D18 2.97125 -0.00001 -0.00997 -0.00480 -0.01477 2.95649 D19 -1.17435 -0.00003 -0.01024 -0.00514 -0.01539 -1.18974 D20 -2.31211 -0.00001 -0.01193 -0.00610 -0.01803 -2.33013 D21 -0.18634 0.00000 -0.01156 -0.00561 -0.01718 -0.20351 D22 1.95125 -0.00002 -0.01184 -0.00596 -0.01780 1.93345 D23 -0.00391 0.00002 -0.00139 -0.00032 -0.00171 -0.00562 D24 3.13822 0.00001 -0.00124 -0.00039 -0.00163 3.13659 D25 3.13374 0.00003 -0.00378 -0.00088 -0.00466 3.12907 D26 -0.00732 0.00002 -0.00364 -0.00094 -0.00458 -0.01191 D27 -1.52423 0.00004 0.00073 0.00141 0.00215 -1.52208 D28 0.61183 0.00002 0.00016 0.00149 0.00165 0.61348 D29 2.60894 0.00002 -0.00104 0.00107 0.00003 2.60898 D30 1.62140 0.00002 0.00318 0.00198 0.00516 1.62657 D31 -2.52573 0.00001 0.00261 0.00206 0.00466 -2.52106 D32 -0.52861 0.00001 0.00141 0.00164 0.00305 -0.52556 D33 -0.00765 0.00000 -0.00062 -0.00011 -0.00073 -0.00838 D34 3.13683 0.00000 -0.00054 -0.00018 -0.00072 3.13610 D35 3.13341 0.00001 -0.00077 -0.00004 -0.00081 3.13260 D36 -0.00530 0.00001 -0.00069 -0.00012 -0.00080 -0.00610 D37 -0.22094 -0.00001 0.00882 0.00517 0.01399 -0.20695 D38 1.74595 0.00028 0.00637 0.00535 0.01172 1.75767 D39 1.93618 0.00008 0.00847 0.00578 0.01425 1.95043 D40 -2.38011 0.00036 0.00602 0.00596 0.01197 -2.36813 D41 -2.36960 -0.00004 0.00988 0.00563 0.01551 -2.35409 D42 -0.40271 0.00024 0.00743 0.00580 0.01324 -0.38948 D43 -1.12286 -0.00003 -0.00122 -0.00100 -0.00222 -1.12508 D44 1.03735 -0.00004 -0.00138 -0.00081 -0.00219 1.03516 D45 3.05436 -0.00001 -0.00080 -0.00060 -0.00139 3.05296 D46 0.88437 -0.00002 -0.00274 -0.00219 -0.00495 0.87942 D47 -1.03709 0.00004 -0.00159 -0.00177 -0.00337 -1.04046 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.032896 0.001800 NO RMS Displacement 0.007603 0.001200 NO Predicted change in Energy=-4.596070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.271315 -1.369360 -0.059852 2 6 0 -4.878751 -1.352776 -0.025989 3 6 0 -4.172551 -0.133436 0.023133 4 6 0 -4.893647 1.071521 0.017576 5 6 0 -6.298205 1.045617 -0.014784 6 6 0 -6.986434 -0.165541 -0.048248 7 1 0 -2.299539 -0.921389 -0.653712 8 1 0 -6.804435 -2.318276 -0.093603 9 1 0 -4.330785 -2.293417 -0.030191 10 6 0 -2.686334 -0.207794 0.101647 11 6 0 -4.205691 2.407281 0.036294 12 1 0 -6.855246 1.982238 -0.014289 13 1 0 -8.074391 -0.176772 -0.068021 14 1 0 -3.989355 2.745572 1.071514 15 8 0 -2.988555 2.364655 -0.712669 16 16 0 -1.771463 1.357594 -0.135943 17 8 0 -1.414952 1.795937 1.218142 18 1 0 -4.783750 3.195506 -0.488681 19 1 0 -2.396416 -0.625856 1.091308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393075 0.000000 3 C 2.437049 1.409937 0.000000 4 C 2.803901 2.424734 1.404254 0.000000 5 C 2.415547 2.786982 2.431051 1.405170 0.000000 6 C 1.400253 2.419163 2.814972 2.431956 1.393443 7 H 4.040836 2.689324 2.141767 3.339419 4.501853 8 H 1.088943 2.155231 3.422568 3.892839 3.402684 9 H 2.149516 1.088618 2.166426 3.412023 3.875581 10 C 3.771924 2.476685 1.490145 2.552635 3.824946 11 C 4.305701 3.820330 2.540967 1.502628 2.497069 12 H 3.402390 3.876724 3.416772 2.162936 1.089749 13 H 2.161808 3.405418 3.903146 3.417995 2.156827 14 H 4.839421 4.334974 3.069422 2.175081 3.066052 15 O 5.014534 4.226542 2.860718 2.415539 3.630522 16 S 5.262199 4.124734 2.830847 3.139019 4.539097 17 O 5.936046 4.843569 3.571397 3.750661 5.092078 18 H 4.820243 4.572743 3.423064 2.186249 2.672111 19 H 4.110087 2.817579 2.130289 3.204708 4.386482 6 7 8 9 10 6 C 0.000000 7 H 4.785904 0.000000 8 H 2.160891 4.749643 0.000000 9 H 3.403036 2.529268 2.474588 0.000000 10 C 4.302919 1.108782 4.631524 2.659215 0.000000 11 C 3.789339 3.897380 5.394556 4.702832 3.025117 12 H 2.152049 5.440072 4.301545 4.965318 4.710574 13 H 1.088195 5.852043 2.489876 4.300722 5.390817 14 H 4.325613 4.390728 5.909715 5.169307 3.370590 15 O 4.777697 3.358021 6.072399 4.895405 2.715131 16 S 5.433558 2.395979 6.232545 4.459954 1.828627 17 O 6.040907 3.416166 6.906081 5.175252 2.622577 18 H 4.042578 4.811171 5.885664 5.526632 4.041050 19 H 4.751710 1.772518 4.868155 2.789319 1.112770 11 12 13 14 15 11 C 0.000000 12 H 2.683908 0.000000 13 H 4.653499 2.480025 0.000000 14 H 1.110370 3.158319 5.150354 0.000000 15 O 1.429750 3.947820 5.721901 2.080867 0.000000 16 S 2.656497 5.123459 6.487356 2.881576 1.681694 17 O 3.091720 5.581255 7.063563 2.747883 2.554936 18 H 1.109527 2.447073 4.730489 1.807681 1.990781 19 H 3.685981 5.282581 5.812497 3.728858 3.542332 16 17 18 19 16 S 0.000000 17 O 1.467239 0.000000 18 H 3.546296 4.027511 0.000000 19 H 2.414702 2.616188 4.774781 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 -3.028833 -0.865968 -0.003126 2 6 0 -1.769061 -1.456112 -0.076341 3 6 0 -0.599835 -0.669645 -0.028338 4 6 0 -0.721669 0.725498 0.074929 5 6 0 -1.996209 1.312347 0.150158 6 6 0 -3.144929 0.524308 0.116722 7 1 0 0.704340 -2.138499 -0.882010 8 1 0 -3.923738 -1.485464 -0.037296 9 1 0 -1.687813 -2.538125 -0.164305 10 6 0 0.706599 -1.385301 -0.068325 11 6 0 0.480470 1.626698 0.099184 12 1 0 -2.087550 2.394946 0.234955 13 1 0 -4.128050 0.986425 0.180655 14 1 0 0.874706 1.761176 1.128463 15 8 0 1.517340 1.116643 -0.742795 16 16 0 2.199899 -0.357166 -0.306797 17 8 0 2.779810 -0.216816 1.033649 18 1 0 0.278955 2.623569 -0.344313 19 1 0 0.834366 -1.958947 0.876590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3350679 0.6991323 0.5783218 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 341.7242821522 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000573 -0.000248 -0.000120 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780090998284E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 -0.000030162 -0.000082626 -0.000029917 2 6 -0.000167509 0.000026909 0.000036624 3 6 0.000317468 -0.000307834 0.000038639 4 6 -0.000476604 0.000085225 -0.000112792 5 6 0.000074964 0.000044814 -0.000054943 6 6 -0.000089643 -0.000041811 0.000042197 7 1 0.000293077 -0.000026033 0.000230651 8 1 -0.000016378 -0.000042320 0.000025047 9 1 0.000073262 -0.000052607 0.000018626 10 6 -0.000576625 -0.000196173 -0.000444156 11 6 0.000144893 0.000142561 0.000269775 12 1 -0.000009410 0.000031657 -0.000021365 13 1 -0.000034857 0.000011507 -0.000040240 14 1 0.000015330 -0.000042644 -0.000032859 15 8 0.000404364 -0.000208203 -0.000237122 16 16 -0.000375802 0.000931083 -0.000120932 17 8 0.000470424 -0.000295389 0.000128061 18 1 -0.000117291 0.000086470 0.000024014 19 1 0.000100498 -0.000064586 0.000280692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931083 RMS 0.000232143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481995 RMS 0.000125821 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 12 13 14 15 16 17 18 19 20 21 DE= -8.67D-06 DEPred=-4.60D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 2.8857D+00 1.6769D-01 Trust test= 1.89D+00 RLast= 5.59D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00092 0.00493 0.01543 0.01860 0.01954 Eigenvalues --- 0.02023 0.02078 0.02123 0.02155 0.02206 Eigenvalues --- 0.02299 0.05390 0.06276 0.07040 0.07779 Eigenvalues --- 0.09846 0.12007 0.12281 0.12575 0.13155 Eigenvalues --- 0.15028 0.15955 0.16000 0.16006 0.16367 Eigenvalues --- 0.18086 0.21994 0.22326 0.24001 0.24277 Eigenvalues --- 0.24989 0.28012 0.33652 0.33678 0.33688 Eigenvalues --- 0.33707 0.34637 0.37173 0.37748 0.37945 Eigenvalues --- 0.39009 0.39483 0.39979 0.41130 0.43292 Eigenvalues --- 0.44678 0.46196 0.47981 0.48708 0.61087 Eigenvalues --- 0.86270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.02986889D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62388 3.23837 -3.18790 -0.36869 0.69434 Iteration 1 RMS(Cart)= 0.01461192 RMS(Int)= 0.00013388 Iteration 2 RMS(Cart)= 0.00015260 RMS(Int)= 0.00004797 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00009 0.00018 0.00008 0.00027 2.63280 R2 2.64609 0.00011 -0.00002 -0.00032 -0.00032 2.64578 R3 2.05780 0.00004 -0.00002 -0.00004 -0.00006 2.05774 R4 2.66440 0.00014 -0.00007 -0.00019 -0.00027 2.66412 R5 2.05719 0.00008 -0.00029 -0.00003 -0.00032 2.05688 R6 2.65366 0.00031 -0.00027 -0.00002 -0.00034 2.65332 R7 2.81597 0.00006 0.00028 -0.00002 0.00021 2.81618 R8 2.65539 0.00001 -0.00014 0.00013 -0.00001 2.65537 R9 2.83955 0.00033 -0.00086 0.00001 -0.00082 2.83874 R10 2.63322 0.00015 0.00002 0.00009 0.00012 2.63335 R11 2.05933 0.00003 -0.00017 0.00004 -0.00013 2.05920 R12 2.05639 0.00004 -0.00004 -0.00002 -0.00006 2.05633 R13 2.09529 -0.00004 -0.00002 -0.00012 -0.00015 2.09515 R14 3.45560 0.00047 -0.00340 -0.00042 -0.00385 3.45175 R15 2.10283 0.00030 -0.00126 0.00040 -0.00086 2.10197 R16 2.09829 -0.00004 0.00010 -0.00020 -0.00010 2.09819 R17 2.70184 0.00030 0.00025 0.00038 0.00067 2.70251 R18 2.09670 0.00011 -0.00072 -0.00005 -0.00076 2.09594 R19 3.17794 -0.00023 -0.00073 0.00035 -0.00034 3.17760 R20 2.77268 0.00014 0.00053 -0.00012 0.00041 2.77308 A1 2.09449 -0.00001 0.00018 0.00010 0.00028 2.09477 A2 2.09500 0.00000 -0.00042 -0.00002 -0.00044 2.09456 A3 2.09369 0.00001 0.00024 -0.00008 0.00016 2.09385 A4 2.10811 0.00006 -0.00049 0.00001 -0.00052 2.10759 A5 2.08610 0.00001 -0.00043 -0.00002 -0.00044 2.08566 A6 2.08895 -0.00007 0.00092 0.00001 0.00096 2.08991 A7 2.07686 -0.00008 0.00031 -0.00006 0.00028 2.07714 A8 2.04680 0.00016 -0.00014 0.00054 0.00053 2.04733 A9 2.15938 -0.00009 -0.00020 -0.00050 -0.00089 2.15849 A10 2.09158 0.00001 0.00013 0.00006 0.00018 2.09176 A11 2.12661 -0.00011 -0.00031 -0.00081 -0.00122 2.12539 A12 2.06498 0.00011 0.00016 0.00074 0.00099 2.06597 A13 2.10629 0.00002 -0.00027 -0.00010 -0.00040 2.10589 A14 2.08873 -0.00002 0.00025 0.00017 0.00043 2.08916 A15 2.08816 0.00000 0.00002 -0.00006 -0.00003 2.08813 A16 2.08887 0.00001 0.00008 -0.00002 0.00007 2.08894 A17 2.09621 0.00001 0.00020 -0.00001 0.00019 2.09640 A18 2.09810 -0.00002 -0.00029 0.00003 -0.00026 2.09784 A19 1.92213 0.00012 -0.00065 0.00061 0.00004 1.92217 A20 2.03692 0.00011 -0.00181 0.00002 -0.00204 2.03487 A21 1.90229 0.00007 -0.00141 -0.00054 -0.00188 1.90041 A22 1.86282 -0.00012 0.00201 0.00030 0.00239 1.86521 A23 1.84752 -0.00008 0.00087 -0.00049 0.00035 1.84787 A24 1.88264 -0.00012 0.00133 0.00005 0.00144 1.88408 A25 1.95158 -0.00002 0.00112 0.00055 0.00167 1.95325 A26 1.93555 0.00011 -0.00256 -0.00121 -0.00381 1.93174 A27 1.96828 -0.00008 0.00093 -0.00017 0.00077 1.96905 A28 1.90881 -0.00003 -0.00024 0.00045 0.00022 1.90902 A29 1.90307 0.00000 0.00173 0.00021 0.00193 1.90501 A30 1.78938 0.00002 -0.00114 0.00015 -0.00097 1.78841 A31 2.04240 -0.00002 0.00030 0.00017 0.00044 2.04284 A32 1.76716 -0.00001 0.00208 0.00051 0.00240 1.76956 A33 1.83113 -0.00011 -0.00160 -0.00105 -0.00265 1.82849 A34 1.88961 0.00039 -0.00408 0.00021 -0.00382 1.88580 D1 0.00247 0.00000 -0.00064 0.00006 -0.00057 0.00189 D2 3.13619 0.00001 -0.00085 -0.00047 -0.00132 3.13486 D3 -3.13727 0.00000 -0.00084 0.00031 -0.00053 -3.13780 D4 -0.00355 0.00001 -0.00106 -0.00022 -0.00128 -0.00483 D5 0.00994 -0.00002 0.00281 0.00033 0.00314 0.01308 D6 -3.13454 -0.00002 0.00248 0.00065 0.00313 -3.13141 D7 -3.13351 -0.00002 0.00301 0.00009 0.00310 -3.13041 D8 0.00519 -0.00002 0.00269 0.00041 0.00310 0.00829 D9 -0.01631 0.00002 -0.00310 -0.00065 -0.00374 -0.02005 D10 3.10778 0.00004 -0.00592 -0.00201 -0.00793 3.09986 D11 3.13317 0.00002 -0.00288 -0.00011 -0.00299 3.13019 D12 -0.02592 0.00003 -0.00570 -0.00147 -0.00717 -0.03309 D13 0.01776 -0.00004 0.00465 0.00083 0.00548 0.02324 D14 -3.11668 -0.00005 0.00949 0.00172 0.01120 -3.10547 D15 -3.10513 -0.00005 0.00767 0.00228 0.00993 -3.09519 D16 0.04362 -0.00007 0.01250 0.00317 0.01565 0.05927 D17 0.82987 0.00001 -0.01952 -0.01065 -0.03015 0.79971 D18 2.95649 0.00003 -0.01870 -0.00973 -0.02843 2.92806 D19 -1.18974 0.00000 -0.01940 -0.01009 -0.02952 -1.21926 D20 -2.33013 0.00002 -0.02249 -0.01207 -0.03453 -2.36467 D21 -0.20351 0.00005 -0.02167 -0.01115 -0.03282 -0.23633 D22 1.93345 0.00002 -0.02237 -0.01151 -0.03390 1.89954 D23 -0.00562 0.00002 -0.00254 -0.00045 -0.00298 -0.00860 D24 3.13659 0.00002 -0.00219 -0.00065 -0.00284 3.13375 D25 3.12907 0.00004 -0.00720 -0.00132 -0.00852 3.12055 D26 -0.01191 0.00004 -0.00685 -0.00152 -0.00838 -0.02028 D27 -1.52208 0.00002 0.00158 0.00387 0.00546 -1.51662 D28 0.61348 0.00004 0.00023 0.00397 0.00418 0.61766 D29 2.60898 0.00008 -0.00225 0.00329 0.00103 2.61001 D30 1.62657 0.00000 0.00634 0.00475 0.01110 1.63766 D31 -2.52106 0.00002 0.00499 0.00485 0.00982 -2.51124 D32 -0.52556 0.00007 0.00252 0.00417 0.00667 -0.51889 D33 -0.00838 0.00001 -0.00123 -0.00014 -0.00136 -0.00975 D34 3.13610 0.00001 -0.00090 -0.00046 -0.00136 3.13474 D35 3.13260 0.00001 -0.00157 0.00006 -0.00151 3.13109 D36 -0.00610 0.00001 -0.00124 -0.00026 -0.00150 -0.00761 D37 -0.20695 -0.00004 0.01644 0.01065 0.02709 -0.17986 D38 1.75767 0.00034 0.01227 0.01073 0.02298 1.78064 D39 1.95043 0.00010 0.01594 0.01172 0.02764 1.97807 D40 -2.36813 0.00048 0.01177 0.01179 0.02352 -2.34461 D41 -2.35409 -0.00011 0.01852 0.01132 0.02987 -2.32422 D42 -0.38948 0.00027 0.01435 0.01139 0.02576 -0.36372 D43 -1.12508 -0.00007 -0.00220 -0.00242 -0.00461 -1.12969 D44 1.03516 -0.00004 -0.00270 -0.00223 -0.00493 1.03023 D45 3.05296 -0.00005 -0.00139 -0.00172 -0.00312 3.04984 D46 0.87942 -0.00003 -0.00504 -0.00458 -0.00971 0.86971 D47 -1.04046 -0.00002 -0.00281 -0.00371 -0.00654 -1.04700 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.063956 0.001800 NO RMS Displacement 0.014619 0.001200 NO Predicted change in Energy=-7.341907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.271167 -1.369265 -0.071147 2 6 0 -4.878499 -1.352591 -0.035706 3 6 0 -4.173401 -0.133278 0.024488 4 6 0 -4.894836 1.071280 0.023819 5 6 0 -6.299398 1.045255 -0.008034 6 6 0 -6.986901 -0.166148 -0.049382 7 1 0 -2.296573 -0.939367 -0.619868 8 1 0 -6.803543 -2.318192 -0.114003 9 1 0 -4.330782 -2.293129 -0.046637 10 6 0 -2.687664 -0.206506 0.114426 11 6 0 -4.205811 2.406035 0.040029 12 1 0 -6.857028 1.981418 -0.001058 13 1 0 -8.074851 -0.177691 -0.067424 14 1 0 -3.977903 2.742179 1.073406 15 8 0 -2.996167 2.359250 -0.721399 16 16 0 -1.774471 1.352360 -0.154727 17 8 0 -1.400621 1.803837 1.190569 18 1 0 -4.785633 3.195749 -0.479885 19 1 0 -2.406566 -0.599892 1.116164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393218 0.000000 3 C 2.436685 1.409792 0.000000 4 C 2.803492 2.424657 1.404076 0.000000 5 C 2.415510 2.787361 2.431021 1.405164 0.000000 6 C 1.400085 2.419336 2.814661 2.431732 1.393509 7 H 4.035258 2.679243 2.141835 3.347836 4.509509 8 H 1.088910 2.155066 3.422088 3.892388 3.402671 9 H 2.149237 1.088451 2.166746 3.412092 3.875790 10 C 3.771994 2.477057 1.490257 2.551971 3.824464 11 C 4.304758 3.819098 2.539567 1.502194 2.497426 12 H 3.402238 3.877034 3.416789 2.163138 1.089679 13 H 2.161744 3.405593 3.902786 3.417711 2.156701 14 H 4.844898 4.336859 3.067035 2.175845 3.072199 15 O 5.005026 4.217952 2.855682 2.412294 3.625853 16 S 5.256853 4.118971 2.827384 3.138083 4.537708 17 O 5.948338 4.854115 3.577774 3.755994 5.100011 18 H 4.818011 4.570920 3.422227 2.186095 2.671844 19 H 4.115432 2.829101 2.128659 3.190223 4.373153 6 7 8 9 10 6 C 0.000000 7 H 4.787744 0.000000 8 H 2.160808 4.740236 0.000000 9 H 3.402796 2.509834 2.473806 0.000000 10 C 4.302545 1.108704 4.631616 2.660784 0.000000 11 C 3.789271 3.907988 5.393539 4.701624 3.022528 12 H 2.152032 5.450840 4.301426 4.965456 4.709983 13 H 1.088162 5.854387 2.490008 4.300415 5.390333 14 H 4.332792 4.387235 5.916211 5.170430 3.358438 15 O 4.770241 3.373517 6.061643 4.886833 2.716042 16 S 5.430137 2.396030 6.226250 4.453762 1.826589 17 O 6.051846 3.406697 6.919871 5.186681 2.618405 18 H 4.041443 4.828478 5.882974 5.524706 4.041042 19 H 4.746166 1.772329 4.878450 2.814563 1.112317 11 12 13 14 15 11 C 0.000000 12 H 2.685319 0.000000 13 H 4.653671 2.479769 0.000000 14 H 1.110316 3.165847 5.158694 0.000000 15 O 1.430106 3.945617 5.714612 2.081290 0.000000 16 S 2.656986 5.123642 6.484094 2.880108 1.681513 17 O 3.091193 5.587834 7.074910 2.745286 2.551445 18 H 1.109123 2.448377 4.729606 1.808554 1.990038 19 H 3.664825 5.264784 5.805910 3.693287 3.532816 16 17 18 19 16 S 0.000000 17 O 1.467453 0.000000 18 H 3.545547 4.023201 0.000000 19 H 2.413710 2.606794 4.755441 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 -3.027994 -0.866358 -0.012534 2 6 0 -1.767596 -1.456249 -0.079492 3 6 0 -0.599293 -0.669427 -0.020428 4 6 0 -0.722209 0.725441 0.082850 5 6 0 -1.997200 1.311820 0.153870 6 6 0 -3.145332 0.523177 0.112614 7 1 0 0.704474 -2.160730 -0.835083 8 1 0 -3.922326 -1.486059 -0.055736 9 1 0 -1.686184 -2.537839 -0.170392 10 6 0 0.708154 -1.384202 -0.043745 11 6 0 0.479878 1.626064 0.104127 12 1 0 -2.089618 2.394041 0.241377 13 1 0 -4.128841 0.984657 0.174594 14 1 0 0.881186 1.757305 1.131030 15 8 0 1.509656 1.114076 -0.745948 16 16 0 2.195640 -0.359116 -0.313957 17 8 0 2.793454 -0.209164 1.017791 18 1 0 0.278199 2.623123 -0.337858 19 1 0 0.837538 -1.929519 0.917055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3408248 0.6991970 0.5783150 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 341.7773632682 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001001 -0.000482 -0.000265 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) = -0.780163257343E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000084207 -0.000216691 -0.000058131 2 6 -0.000404892 0.000049839 0.000106770 3 6 0.000425944 -0.000629739 0.000142755 4 6 -0.000923085 0.000146633 -0.000247119 5 6 0.000104463 -0.000046427 -0.000076976 6 6 -0.000141198 0.000087887 0.000085310 7 1 0.000471115 -0.000019211 0.000259678 8 1 -0.000053289 -0.000059988 0.000049876 9 1 0.000154660 -0.000079681 0.000028325 10 6 -0.001355910 -0.000645831 -0.000797288 11 6 0.000578472 0.000087798 0.000348427 12 1 0.000010557 0.000067797 -0.000042387 13 1 -0.000062912 -0.000006641 -0.000081135 14 1 -0.000047679 0.000007821 -0.000080521 15 8 0.000428462 -0.000145084 -0.000408566 16 16 0.000025616 0.001689193 -0.000116557 17 8 0.000735364 -0.000290666 0.000221994 18 1 -0.000295081 0.000241481 0.000092008 19 1 0.000265186 -0.000238490 0.000573534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689193 RMS 0.000420037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379739 RMS 0.000239788 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 12 13 14 15 16 17 18 19 20 21 22 DE= -7.23D-06 DEPred=-7.34D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.8857D+00 3.2289D-01 Trust test= 9.84D-01 RLast= 1.08D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00095 0.00489 0.01409 0.01859 0.01944 Eigenvalues --- 0.02023 0.02068 0.02123 0.02155 0.02204 Eigenvalues --- 0.02297 0.05312 0.05970 0.07060 0.07799 Eigenvalues --- 0.09354 0.12002 0.12222 0.12455 0.12646 Eigenvalues --- 0.14538 0.15974 0.16000 0.16005 0.16229 Eigenvalues --- 0.17911 0.21995 0.22296 0.23620 0.24110 Eigenvalues --- 0.24763 0.29249 0.33651 0.33676 0.33685 Eigenvalues --- 0.33710 0.34746 0.37170 0.37709 0.37964 Eigenvalues --- 0.39103 0.39465 0.39970 0.41097 0.43302 Eigenvalues --- 0.44510 0.46427 0.48247 0.48870 0.61986 Eigenvalues --- 0.83529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.29955422D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.53371 -6.72028 3.78140 -0.01029 0.41546 Iteration 1 RMS(Cart)= 0.00888543 RMS(Int)= 0.00010777 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00009498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63280 0.00007 0.00035 0.00009 0.00042 2.63322 R2 2.64578 0.00025 -0.00025 0.00004 -0.00025 2.64552 R3 2.05774 0.00008 0.00005 0.00002 0.00006 2.05780 R4 2.66412 0.00022 -0.00013 -0.00011 -0.00022 2.66390 R5 2.05688 0.00015 0.00007 -0.00004 0.00002 2.05690 R6 2.65332 0.00056 0.00033 0.00024 0.00066 2.65398 R7 2.81618 0.00017 -0.00029 -0.00007 -0.00026 2.81592 R8 2.65537 -0.00001 -0.00019 -0.00031 -0.00049 2.65489 R9 2.83874 0.00069 0.00010 -0.00020 -0.00016 2.83857 R10 2.63335 0.00018 0.00042 0.00004 0.00043 2.63378 R11 2.05920 0.00005 0.00002 -0.00006 -0.00004 2.05916 R12 2.05633 0.00006 0.00002 0.00000 0.00002 2.05635 R13 2.09515 0.00001 -0.00010 -0.00015 -0.00024 2.09490 R14 3.45175 0.00138 -0.00206 0.00016 -0.00184 3.44991 R15 2.10197 0.00067 0.00001 0.00026 0.00027 2.10224 R16 2.09819 -0.00008 0.00000 -0.00035 -0.00035 2.09785 R17 2.70251 0.00044 0.00067 0.00018 0.00077 2.70327 R18 2.09594 0.00028 -0.00029 -0.00009 -0.00039 2.09555 R19 3.17760 -0.00013 0.00036 -0.00157 -0.00129 3.17631 R20 2.77308 0.00030 0.00002 0.00007 0.00010 2.77318 A1 2.09477 -0.00004 0.00003 0.00008 0.00012 2.09489 A2 2.09456 0.00004 -0.00036 -0.00012 -0.00048 2.09408 A3 2.09385 0.00000 0.00033 0.00004 0.00037 2.09422 A4 2.10759 0.00009 0.00007 -0.00020 -0.00005 2.10754 A5 2.08566 0.00005 -0.00025 -0.00002 -0.00031 2.08535 A6 2.08991 -0.00014 0.00018 0.00022 0.00036 2.09027 A7 2.07714 -0.00011 -0.00020 0.00004 -0.00022 2.07692 A8 2.04733 0.00030 0.00058 0.00072 0.00101 2.04835 A9 2.15849 -0.00019 -0.00041 -0.00079 -0.00081 2.15768 A10 2.09176 -0.00003 0.00018 0.00013 0.00033 2.09209 A11 2.12539 -0.00015 -0.00076 -0.00066 -0.00119 2.12420 A12 2.06597 0.00018 0.00052 0.00051 0.00085 2.06682 A13 2.10589 0.00006 -0.00010 -0.00016 -0.00021 2.10568 A14 2.08916 -0.00008 0.00032 0.00008 0.00038 2.08954 A15 2.08813 0.00001 -0.00022 0.00008 -0.00016 2.08797 A16 2.08894 0.00002 -0.00002 0.00007 0.00005 2.08899 A17 2.09640 -0.00002 0.00035 0.00004 0.00040 2.09680 A18 2.09784 0.00000 -0.00034 -0.00012 -0.00045 2.09739 A19 1.92217 0.00018 0.00063 0.00077 0.00124 1.92341 A20 2.03487 0.00025 -0.00036 -0.00042 -0.00028 2.03459 A21 1.90041 0.00011 0.00037 -0.00055 -0.00031 1.90010 A22 1.86521 -0.00022 0.00039 0.00041 0.00065 1.86586 A23 1.84787 -0.00013 -0.00116 -0.00044 -0.00154 1.84633 A24 1.88408 -0.00023 -0.00001 0.00022 0.00008 1.88417 A25 1.95325 -0.00001 -0.00039 0.00084 0.00044 1.95369 A26 1.93174 0.00027 -0.00068 -0.00139 -0.00197 1.92977 A27 1.96905 -0.00018 0.00028 0.00018 0.00044 1.96949 A28 1.90902 -0.00006 -0.00026 0.00020 -0.00008 1.90894 A29 1.90501 -0.00007 0.00115 0.00043 0.00159 1.90660 A30 1.78841 0.00005 -0.00011 -0.00035 -0.00050 1.78790 A31 2.04284 -0.00001 -0.00013 0.00167 0.00157 2.04440 A32 1.76956 -0.00018 0.00051 0.00091 0.00175 1.77132 A33 1.82849 0.00002 -0.00135 -0.00133 -0.00269 1.82580 A34 1.88580 0.00055 0.00223 0.00094 0.00308 1.88887 D1 0.00189 0.00001 0.00008 -0.00024 -0.00016 0.00174 D2 3.13486 0.00002 0.00007 -0.00007 -0.00001 3.13486 D3 -3.13780 0.00001 0.00004 -0.00031 -0.00027 -3.13807 D4 -0.00483 0.00001 0.00003 -0.00015 -0.00012 -0.00495 D5 0.01308 -0.00003 -0.00068 0.00083 0.00014 0.01322 D6 -3.13141 -0.00005 -0.00063 0.00050 -0.00013 -3.13154 D7 -3.13041 -0.00003 -0.00065 0.00090 0.00026 -3.13015 D8 0.00829 -0.00005 -0.00059 0.00057 -0.00002 0.00827 D9 -0.02005 0.00003 0.00105 -0.00087 0.00018 -0.01987 D10 3.09986 0.00006 0.00144 -0.00222 -0.00079 3.09906 D11 3.13019 0.00003 0.00107 -0.00103 0.00003 3.13022 D12 -0.03309 0.00005 0.00145 -0.00239 -0.00094 -0.03403 D13 0.02324 -0.00006 -0.00157 0.00139 -0.00018 0.02306 D14 -3.10547 -0.00008 -0.00196 0.00296 0.00102 -3.10446 D15 -3.09519 -0.00009 -0.00201 0.00282 0.00083 -3.09436 D16 0.05927 -0.00011 -0.00239 0.00438 0.00202 0.06130 D17 0.79971 0.00006 -0.00283 -0.01387 -0.01673 0.78298 D18 2.92806 0.00010 -0.00206 -0.01299 -0.01505 2.91300 D19 -1.21926 0.00006 -0.00200 -0.01345 -0.01539 -1.23465 D20 -2.36467 0.00009 -0.00241 -0.01528 -0.01774 -2.38241 D21 -0.23633 0.00013 -0.00164 -0.01441 -0.01606 -0.25239 D22 1.89954 0.00009 -0.00158 -0.01486 -0.01640 1.88314 D23 -0.00860 0.00003 0.00100 -0.00082 0.00017 -0.00843 D24 3.13375 0.00004 0.00091 -0.00050 0.00040 3.13415 D25 3.12055 0.00005 0.00134 -0.00234 -0.00100 3.11955 D26 -0.02028 0.00006 0.00125 -0.00202 -0.00077 -0.02105 D27 -1.51662 -0.00004 0.00459 0.00359 0.00817 -1.50845 D28 0.61766 0.00007 0.00348 0.00344 0.00697 0.62463 D29 2.61001 0.00020 0.00311 0.00224 0.00537 2.61538 D30 1.63766 -0.00006 0.00422 0.00514 0.00935 1.64701 D31 -2.51124 0.00005 0.00311 0.00499 0.00815 -2.50309 D32 -0.51889 0.00018 0.00274 0.00379 0.00655 -0.51234 D33 -0.00975 0.00001 0.00015 -0.00030 -0.00015 -0.00990 D34 3.13474 0.00003 0.00009 0.00003 0.00013 3.13487 D35 3.13109 0.00000 0.00024 -0.00062 -0.00038 3.13071 D36 -0.00761 0.00002 0.00018 -0.00029 -0.00011 -0.00771 D37 -0.17986 -0.00008 0.00349 0.01443 0.01794 -0.16191 D38 1.78064 0.00046 0.00565 0.01535 0.02105 1.80169 D39 1.97807 0.00016 0.00437 0.01549 0.01990 1.99797 D40 -2.34461 0.00070 0.00653 0.01640 0.02301 -2.32161 D41 -2.32422 -0.00021 0.00326 0.01528 0.01848 -2.30574 D42 -0.36372 0.00033 0.00542 0.01620 0.02159 -0.34213 D43 -1.12969 -0.00017 -0.00035 -0.00122 -0.00161 -1.13130 D44 1.03023 -0.00004 -0.00148 -0.00096 -0.00243 1.02780 D45 3.04984 -0.00011 -0.00034 -0.00056 -0.00090 3.04894 D46 0.86971 -0.00005 -0.00278 -0.00722 -0.00985 0.85986 D47 -1.04700 -0.00017 -0.00223 -0.00644 -0.00864 -1.05564 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.037286 0.001800 NO RMS Displacement 0.008891 0.001200 NO Predicted change in Energy=-8.446309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.271621 -1.369531 -0.075760 2 6 0 -4.878809 -1.352414 -0.037559 3 6 0 -4.174399 -0.133021 0.026262 4 6 0 -4.896798 1.071369 0.026608 5 6 0 -6.301029 1.044962 -0.008040 6 6 0 -6.987914 -0.166923 -0.052991 7 1 0 -2.295004 -0.947798 -0.601737 8 1 0 -6.803113 -2.318849 -0.121663 9 1 0 -4.331006 -2.292907 -0.049312 10 6 0 -2.688940 -0.204297 0.120037 11 6 0 -4.207111 2.405652 0.045352 12 1 0 -6.859308 1.980711 -0.000650 13 1 0 -8.075834 -0.178520 -0.073297 14 1 0 -3.972354 2.736714 1.078641 15 8 0 -3.001656 2.359128 -0.723464 16 16 0 -1.776873 1.350616 -0.168487 17 8 0 -1.382081 1.802185 1.170838 18 1 0 -4.788083 3.197833 -0.469061 19 1 0 -2.409884 -0.583605 1.127915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393441 0.000000 3 C 2.436741 1.409676 0.000000 4 C 2.803322 2.424699 1.404427 0.000000 5 C 2.415622 2.787651 2.431333 1.404907 0.000000 6 C 1.399951 2.419494 2.814835 2.431557 1.393735 7 H 4.033360 2.675455 2.142515 3.352788 4.513514 8 H 1.088942 2.154998 3.421968 3.892249 3.402973 9 H 2.149257 1.088464 2.166875 3.412366 3.876089 10 C 3.772493 2.477606 1.490121 2.551605 3.824165 11 C 4.304519 3.818523 2.538956 1.502109 2.497764 12 H 3.402226 3.877301 3.417210 2.163120 1.089658 13 H 2.161874 3.405917 3.902971 3.417378 2.156641 14 H 4.845670 4.334574 3.063282 2.175946 3.076626 15 O 5.001509 4.215414 2.854509 2.410912 3.622807 16 S 5.254575 4.116493 2.826169 3.138466 4.537307 17 O 5.959982 4.861977 3.584984 3.767836 5.114606 18 H 4.818338 4.571561 3.422943 2.186173 2.671403 19 H 4.120622 2.836369 2.128421 3.183796 4.368483 6 7 8 9 10 6 C 0.000000 7 H 4.788976 0.000000 8 H 2.160938 4.736380 0.000000 9 H 3.402790 2.501959 2.473301 0.000000 10 C 4.302616 1.108575 4.632080 2.662208 0.000000 11 C 3.789549 3.914142 5.393333 4.701146 3.020307 12 H 2.152118 5.456220 4.301630 4.965731 4.709648 13 H 1.088171 5.855684 2.490616 4.300575 5.390423 14 H 4.336508 4.383241 5.917148 5.167010 3.348972 15 O 4.766626 3.383775 6.057781 4.884986 2.716695 16 S 5.428739 2.395594 6.223363 4.451186 1.825614 17 O 6.066342 3.396742 6.931166 5.191791 2.614963 18 H 4.041528 4.839349 5.883435 5.525697 4.040782 19 H 4.746211 1.771308 4.885998 2.828124 1.112459 11 12 13 14 15 11 C 0.000000 12 H 2.686418 0.000000 13 H 4.653928 2.479414 0.000000 14 H 1.110134 3.173470 5.163729 0.000000 15 O 1.430511 3.942986 5.710487 2.081443 0.000000 16 S 2.657984 5.124093 6.482609 2.880404 1.680829 17 O 3.100271 5.603951 7.090655 2.755242 2.553740 18 H 1.108918 2.447604 4.729238 1.809261 1.989842 19 H 3.652072 5.258018 5.806031 3.669913 3.526681 16 17 18 19 16 S 0.000000 17 O 1.467503 0.000000 18 H 3.545411 4.029634 0.000000 19 H 2.413001 2.598117 4.743990 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 -3.027687 -0.868720 -0.017292 2 6 0 -1.766201 -1.457357 -0.079247 3 6 0 -0.599119 -0.669314 -0.015268 4 6 0 -0.724353 0.725699 0.088029 5 6 0 -1.999982 1.310667 0.153959 6 6 0 -3.147155 0.520500 0.107832 7 1 0 0.706512 -2.169990 -0.811301 8 1 0 -3.920905 -1.489786 -0.064554 9 1 0 -1.683610 -2.538868 -0.170172 10 6 0 0.709792 -1.381300 -0.032266 11 6 0 0.477389 1.626547 0.112990 12 1 0 -2.094262 2.392736 0.241095 13 1 0 -4.131278 0.981216 0.165799 14 1 0 0.880987 1.751273 1.139610 15 8 0 1.504898 1.117524 -0.742278 16 16 0 2.193102 -0.356752 -0.320292 17 8 0 2.807383 -0.213970 1.004789 18 1 0 0.275755 2.625479 -0.324248 19 1 0 0.842822 -1.912784 0.935925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3446391 0.6986646 0.5776999 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 341.7502292681 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000466 -0.000385 -0.000388 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780408817307E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 0.000175278 -0.000225966 -0.000052822 2 6 -0.000449811 0.000088783 0.000082130 3 6 0.000253746 -0.000600330 0.000101171 4 6 -0.000829728 0.000035530 -0.000226085 5 6 0.000028617 -0.000172926 -0.000089255 6 6 -0.000115338 0.000167092 0.000078061 7 1 0.000461700 -0.000042311 0.000182289 8 1 -0.000075031 -0.000031806 0.000056471 9 1 0.000168667 -0.000055196 0.000032284 10 6 -0.001675142 -0.001014860 -0.000657120 11 6 0.000839124 -0.000071963 0.000225129 12 1 0.000022264 0.000080322 -0.000035432 13 1 -0.000056736 -0.000040759 -0.000075550 14 1 -0.000102670 0.000083951 -0.000083403 15 8 0.000336265 -0.000055089 -0.000229586 16 16 0.000491138 0.001910263 -0.000280535 17 8 0.000656547 -0.000119064 0.000171612 18 1 -0.000371790 0.000319514 0.000158387 19 1 0.000242899 -0.000255184 0.000642256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910263 RMS 0.000465279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924714 RMS 0.000270935 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= -2.46D-05 DEPred=-8.45D-06 R= 2.91D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 2.8857D+00 2.0481D-01 Trust test= 2.91D+00 RLast= 6.83D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00011 0.00487 0.00925 0.01855 0.01934 Eigenvalues --- 0.02024 0.02061 0.02125 0.02154 0.02198 Eigenvalues --- 0.02297 0.05111 0.05788 0.07068 0.07898 Eigenvalues --- 0.08602 0.11378 0.12063 0.12338 0.12697 Eigenvalues --- 0.14027 0.15992 0.16000 0.16043 0.16150 Eigenvalues --- 0.18022 0.21998 0.22062 0.22936 0.24077 Eigenvalues --- 0.24683 0.30425 0.33658 0.33675 0.33686 Eigenvalues --- 0.33723 0.35899 0.37237 0.37437 0.37980 Eigenvalues --- 0.39255 0.39575 0.40152 0.41950 0.43172 Eigenvalues --- 0.44726 0.46400 0.48472 0.53882 0.63657 Eigenvalues --- 0.78890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.08789491D-05. DidBck=F Rises=F RFO-DIIS coefs: 11.49014 -9.47242 0.00000 0.00000 -1.01771 Iteration 1 RMS(Cart)= 0.12929139 RMS(Int)= 0.15339010 Iteration 2 RMS(Cart)= 0.10764523 RMS(Int)= 0.07951233 Iteration 3 RMS(Cart)= 0.08685670 RMS(Int)= 0.01950955 Iteration 4 RMS(Cart)= 0.01506906 RMS(Int)= 0.01260515 Iteration 5 RMS(Cart)= 0.00033187 RMS(Int)= 0.01260120 Iteration 6 RMS(Cart)= 0.00000223 RMS(Int)= 0.01260120 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.01260120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63322 -0.00001 0.00474 0.00457 0.01137 2.64459 R2 2.64552 0.00022 -0.00312 -0.00261 -0.00035 2.64517 R3 2.05780 0.00006 0.00050 0.00053 0.00103 2.05884 R4 2.66390 0.00015 -0.00275 -0.00403 -0.01010 2.65380 R5 2.05690 0.00013 -0.00043 -0.00038 -0.00081 2.05609 R6 2.65398 0.00040 0.00610 0.00528 0.00171 2.65570 R7 2.81592 0.00016 -0.00214 -0.00417 -0.01824 2.79768 R8 2.65489 0.00004 -0.00503 -0.00506 -0.01214 2.64275 R9 2.83857 0.00078 -0.00337 -0.00230 0.00265 2.84122 R10 2.63378 0.00011 0.00448 0.00464 0.01245 2.64623 R11 2.05916 0.00006 -0.00071 -0.00043 -0.00114 2.05802 R12 2.05635 0.00006 0.00006 0.00021 0.00027 2.05661 R13 2.09490 0.00007 -0.00277 -0.00440 -0.00717 2.08773 R14 3.44991 0.00192 -0.02620 -0.01845 -0.05238 3.39753 R15 2.10224 0.00073 0.00101 0.00536 0.00637 2.10861 R16 2.09785 -0.00007 -0.00376 -0.00592 -0.00967 2.08818 R17 2.70327 0.00036 0.00898 0.00932 0.02709 2.73037 R18 2.09555 0.00035 -0.00543 -0.00360 -0.00902 2.08653 R19 3.17631 -0.00011 -0.01386 -0.00253 -0.00899 3.16732 R20 2.77318 0.00030 0.00183 0.00170 0.00353 2.77671 A1 2.09489 -0.00005 0.00176 0.00236 0.00468 2.09956 A2 2.09408 0.00007 -0.00576 -0.00467 -0.01071 2.08337 A3 2.09422 -0.00003 0.00400 0.00231 0.00603 2.10025 A4 2.10754 0.00009 -0.00166 -0.00319 -0.01316 2.09438 A5 2.08535 0.00008 -0.00399 -0.00200 -0.00183 2.08352 A6 2.09027 -0.00017 0.00565 0.00516 0.01495 2.10522 A7 2.07692 -0.00005 -0.00164 -0.00035 0.00756 2.08448 A8 2.04835 0.00027 0.01130 0.02060 0.06506 2.11341 A9 2.15768 -0.00022 -0.01001 -0.02099 -0.07475 2.08293 A10 2.09209 -0.00008 0.00366 0.00416 0.00945 2.10153 A11 2.12420 -0.00011 -0.01436 -0.02717 -0.06946 2.05474 A12 2.06682 0.00020 0.01048 0.02255 0.05746 2.12427 A13 2.10568 0.00008 -0.00296 -0.00451 -0.01320 2.09248 A14 2.08954 -0.00010 0.00459 0.00443 0.01189 2.10142 A15 2.08797 0.00002 -0.00164 0.00008 0.00130 2.08927 A16 2.08899 0.00001 0.00067 0.00111 0.00359 2.09258 A17 2.09680 -0.00005 0.00436 0.00272 0.00615 2.10295 A18 2.09739 0.00004 -0.00503 -0.00383 -0.00978 2.08761 A19 1.92341 0.00016 0.01259 0.02325 0.05768 1.98108 A20 2.03459 0.00027 -0.00688 -0.01043 -0.07695 1.95764 A21 1.90010 0.00006 -0.00719 -0.01148 -0.00620 1.89391 A22 1.86586 -0.00024 0.01143 0.01033 0.04550 1.91136 A23 1.84633 -0.00011 -0.01477 -0.01770 -0.03830 1.80803 A24 1.88417 -0.00019 0.00386 0.00494 0.02053 1.90470 A25 1.95369 0.00002 0.00811 0.01605 0.02092 1.97461 A26 1.92977 0.00032 -0.02755 -0.04171 -0.07831 1.85146 A27 1.96949 -0.00023 0.00599 0.00618 0.01721 1.98671 A28 1.90894 -0.00005 -0.00043 0.00729 0.00478 1.91373 A29 1.90660 -0.00014 0.01983 0.01430 0.03274 1.93933 A30 1.78790 0.00008 -0.00710 -0.00359 -0.00303 1.78488 A31 2.04440 0.00004 0.01742 0.01334 0.00571 2.05011 A32 1.77132 -0.00031 0.02305 0.02606 -0.00917 1.76214 A33 1.82580 0.00018 -0.03249 -0.03919 -0.06590 1.75990 A34 1.88887 0.00039 0.02283 0.01533 0.05348 1.94235 D1 0.00174 0.00001 -0.00285 -0.00215 -0.00416 -0.00243 D2 3.13486 0.00001 -0.00268 -0.00561 -0.00739 3.12747 D3 -3.13807 0.00001 -0.00401 -0.00206 -0.00588 3.13924 D4 -0.00495 0.00001 -0.00384 -0.00552 -0.00910 -0.01405 D5 0.01322 -0.00003 0.00818 0.01288 0.02095 0.03417 D6 -3.13154 -0.00004 0.00518 0.00960 0.01404 -3.11750 D7 -3.13015 -0.00003 0.00933 0.01279 0.02266 -3.10750 D8 0.00827 -0.00005 0.00633 0.00950 0.01575 0.02402 D9 -0.01987 0.00003 -0.00617 -0.01360 -0.02021 -0.04008 D10 3.09906 0.00004 -0.02478 -0.04876 -0.07183 3.02724 D11 3.13022 0.00003 -0.00630 -0.01009 -0.01686 3.11336 D12 -0.03403 0.00004 -0.02490 -0.04525 -0.06848 -0.10251 D13 0.02306 -0.00005 0.00996 0.01874 0.02829 0.05136 D14 -3.10446 -0.00008 0.03428 0.05774 0.09090 -3.01356 D15 -3.09436 -0.00007 0.02953 0.05564 0.07710 -3.01727 D16 0.06130 -0.00009 0.05385 0.09464 0.13970 0.20100 D17 0.78298 0.00006 -0.23354 -0.37569 -0.60441 0.17856 D18 2.91300 0.00007 -0.21299 -0.35052 -0.55652 2.35648 D19 -1.23465 0.00007 -0.21867 -0.36076 -0.58653 -1.82118 D20 -2.38241 0.00007 -0.25297 -0.41229 -0.65483 -3.03724 D21 -0.25239 0.00009 -0.23241 -0.38712 -0.60693 -0.85932 D22 1.88314 0.00008 -0.23810 -0.39736 -0.63694 1.24620 D23 -0.00843 0.00003 -0.00475 -0.00823 -0.01148 -0.01991 D24 3.13415 0.00003 -0.00191 -0.00621 -0.00661 3.12754 D25 3.11955 0.00005 -0.02843 -0.04635 -0.07766 3.04189 D26 -0.02105 0.00006 -0.02559 -0.04433 -0.07279 -0.09384 D27 -1.50845 -0.00008 0.09328 0.15186 0.24450 -1.26395 D28 0.62463 0.00010 0.07875 0.14269 0.21013 0.83475 D29 2.61538 0.00026 0.05618 0.11571 0.16813 2.78351 D30 1.64701 -0.00010 0.11730 0.19045 0.30837 1.95538 D31 -2.50309 0.00007 0.10277 0.18128 0.27399 -2.22910 D32 -0.51234 0.00024 0.08019 0.15430 0.23200 -0.28034 D33 -0.00990 0.00001 -0.00439 -0.00770 -0.01307 -0.02297 D34 3.13487 0.00002 -0.00140 -0.00442 -0.00625 3.12861 D35 3.13071 0.00001 -0.00722 -0.00971 -0.01791 3.11280 D36 -0.00771 0.00002 -0.00424 -0.00644 -0.01109 -0.01880 D37 -0.16191 -0.00001 0.23985 0.38853 0.62003 0.45811 D38 1.80169 0.00036 0.26246 0.40184 0.65363 2.45532 D39 1.99797 0.00020 0.26084 0.42020 0.67607 2.67404 D40 -2.32161 0.00057 0.28345 0.43352 0.70967 -1.61194 D41 -2.30574 -0.00013 0.25115 0.40714 0.66459 -1.64115 D42 -0.34213 0.00024 0.27376 0.42046 0.69819 0.35605 D43 -1.13130 -0.00022 -0.02482 -0.06414 -0.07768 -1.20898 D44 1.02780 -0.00001 -0.03345 -0.06696 -0.09895 0.92885 D45 3.04894 -0.00015 -0.01459 -0.04945 -0.06104 2.98790 D46 0.85986 -0.00009 -0.12148 -0.18610 -0.32039 0.53948 D47 -1.05564 -0.00029 -0.10294 -0.15896 -0.26049 -1.31613 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 1.461578 0.001800 NO RMS Displacement 0.318012 0.001200 NO Predicted change in Energy=-1.396376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.265837 -1.374056 -0.265690 2 6 0 -4.871420 -1.348322 -0.149834 3 6 0 -4.208227 -0.131862 0.079401 4 6 0 -4.951851 1.058960 0.142086 5 6 0 -6.346226 1.029020 0.039253 6 6 0 -7.005866 -0.191433 -0.151221 7 1 0 -2.246430 -1.059191 0.171697 8 1 0 -6.769605 -2.323159 -0.445708 9 1 0 -4.312088 -2.278294 -0.228089 10 6 0 -2.752952 -0.093442 0.348621 11 6 0 -4.192763 2.354439 0.219956 12 1 0 -6.923329 1.950536 0.100939 13 1 0 -8.091924 -0.210940 -0.218471 14 1 0 -3.714586 2.519110 1.202447 15 8 0 -3.179841 2.287197 -0.808175 16 16 0 -1.924124 1.199493 -0.586149 17 8 0 -0.963884 1.689782 0.412157 18 1 0 -4.781872 3.235902 -0.088439 19 1 0 -2.598991 0.087564 1.438854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399458 0.000000 3 C 2.428146 1.404332 0.000000 4 C 2.795068 2.426250 1.405334 0.000000 5 C 2.423680 2.804026 2.433166 1.398482 0.000000 6 C 1.399766 2.427808 2.807761 2.422496 1.400325 7 H 4.055377 2.660367 2.171890 3.436095 4.602879 8 H 1.089489 2.154288 3.411478 3.884386 3.413435 9 H 2.153182 1.088037 2.170831 3.418127 3.891981 10 C 3.789157 2.512188 1.480466 2.491153 3.777201 11 C 4.293619 3.782560 2.490319 1.503511 2.535112 12 H 3.408757 3.893029 3.421787 2.164099 1.089056 13 H 2.165563 3.416137 3.895906 3.406274 2.156707 14 H 4.880681 4.257224 2.921055 2.187973 3.240203 15 O 4.818965 4.063477 2.774385 2.356179 3.511002 16 S 5.057304 3.920241 2.726278 3.117244 4.469360 17 O 6.160948 4.981440 3.735622 4.046574 5.435556 18 H 4.846161 4.585509 3.420391 2.195703 2.708106 19 H 4.299717 3.122440 2.117995 2.856776 4.109379 6 7 8 9 10 6 C 0.000000 7 H 4.848661 0.000000 8 H 2.164901 4.736868 0.000000 9 H 3.408422 2.431663 2.467542 0.000000 10 C 4.283307 1.104780 4.662199 2.745374 0.000000 11 C 3.812189 3.929810 5.381742 4.655878 2.842838 12 H 2.158339 5.562090 4.311255 4.980947 4.650939 13 H 1.088313 5.919592 2.502325 4.308272 5.370291 14 H 4.473475 4.002769 5.957946 5.041678 2.911904 15 O 4.605829 3.609670 5.854329 4.739429 2.681016 16 S 5.286582 2.404135 5.992286 4.233861 1.797896 17 O 6.353103 3.042959 7.109573 5.231253 2.526794 18 H 4.086161 4.994393 5.914548 5.535933 3.923272 19 H 4.693264 1.745003 5.172735 3.363136 1.115830 11 12 13 14 15 11 C 0.000000 12 H 2.762842 0.000000 13 H 4.687947 2.477824 0.000000 14 H 1.105015 3.439859 5.351006 0.000000 15 O 1.444847 3.866979 5.542291 2.093403 0.000000 16 S 2.670286 5.101785 6.337687 2.854158 1.676073 17 O 3.302176 5.973260 7.404012 2.979715 2.599343 18 H 1.104144 2.504770 4.780593 1.821888 1.996137 19 H 3.027300 4.894955 5.745272 2.685676 3.197642 16 17 18 19 16 S 0.000000 17 O 1.469374 0.000000 18 H 3.544207 4.149471 0.000000 19 H 2.406755 2.508941 4.124273 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 -2.956343 -0.952346 -0.197312 2 6 0 -1.670201 -1.491626 -0.081132 3 6 0 -0.575198 -0.648493 0.168356 4 6 0 -0.777314 0.739774 0.250981 5 6 0 -2.065197 1.274988 0.147753 6 6 0 -3.158812 0.426176 -0.063046 7 1 0 0.847104 -2.288093 0.245014 8 1 0 -3.798165 -1.615654 -0.393131 9 1 0 -1.531756 -2.566733 -0.174954 10 6 0 0.770741 -1.202998 0.438085 11 6 0 0.438278 1.618972 0.350440 12 1 0 -2.223203 2.349758 0.224868 13 1 0 -4.160476 0.846339 -0.130543 14 1 0 0.935740 1.562247 1.335514 15 8 0 1.345387 1.165617 -0.678737 16 16 0 2.055903 -0.338671 -0.475001 17 8 0 3.125577 -0.291546 0.531296 18 1 0 0.255633 2.667583 0.056857 19 1 0 0.977243 -1.115970 1.531182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4366027 0.7008917 0.5808760 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 342.4771569339 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.001527 -0.009634 -0.012026 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765742788935E-01 A.U. after 19 cycles NFock= 18 Conv=0.52D-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 0.001616750 0.001019417 -0.000191255 2 6 -0.002796675 0.000418034 0.000206483 3 6 -0.003228463 -0.008592777 0.002370237 4 6 -0.003434502 0.005215355 -0.000062608 5 6 -0.001507229 -0.002788147 -0.000904994 6 6 0.001964346 0.001331997 0.000194865 7 1 0.000052546 -0.000913528 -0.001391733 8 1 -0.000603894 0.000564943 0.000353952 9 1 0.000632908 0.000590124 0.000214299 10 6 -0.007263391 -0.011637774 0.006192467 11 6 0.001793671 -0.002190991 -0.006142664 12 1 0.000445763 0.000117581 0.000008004 13 1 0.000164135 -0.000700918 -0.000194122 14 1 -0.001401318 0.001830484 0.000276800 15 8 0.000376320 0.003805038 0.005315835 16 16 0.012055084 0.007046601 -0.007647357 17 8 0.001032450 0.004342945 -0.002113672 18 1 -0.001356609 0.001219150 0.001894667 19 1 0.001458108 -0.000677535 0.001620796 ------------------------------------------------------------------- Cartesian Forces: Max 0.012055084 RMS 0.003682181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019106660 RMS 0.002479064 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 24 23 DE= 1.47D-03 DEPred=-1.40D-03 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.36D+00 DXMaxT set to 8.58D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58322. Iteration 1 RMS(Cart)= 0.12150236 RMS(Int)= 0.05983163 Iteration 2 RMS(Cart)= 0.07442485 RMS(Int)= 0.00501431 Iteration 3 RMS(Cart)= 0.00463509 RMS(Int)= 0.00302252 Iteration 4 RMS(Cart)= 0.00001033 RMS(Int)= 0.00302251 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00302251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64459 -0.00185 -0.00663 0.00000 -0.00714 2.63746 R2 2.64517 -0.00137 0.00020 0.00000 -0.00111 2.64407 R3 2.05884 -0.00027 -0.00060 0.00000 -0.00060 2.05823 R4 2.65380 -0.00123 0.00589 0.00000 0.00669 2.66049 R5 2.05609 -0.00019 0.00047 0.00000 0.00047 2.05656 R6 2.65570 0.00586 -0.00100 0.00000 0.00118 2.65687 R7 2.79768 0.00477 0.01064 0.00000 0.01327 2.81095 R8 2.64275 -0.00015 0.00708 0.00000 0.00758 2.65033 R9 2.84122 0.00240 -0.00154 0.00000 -0.00334 2.83788 R10 2.64623 -0.00212 -0.00726 0.00000 -0.00807 2.63816 R11 2.05802 -0.00014 0.00066 0.00000 0.00066 2.05868 R12 2.05661 -0.00014 -0.00016 0.00000 -0.00016 2.05646 R13 2.08773 0.00105 0.00418 0.00000 0.00418 2.09191 R14 3.39753 0.01911 0.03055 0.00000 0.03236 3.42989 R15 2.10861 0.00167 -0.00372 0.00000 -0.00372 2.10490 R16 2.08818 -0.00009 0.00564 0.00000 0.00564 2.09382 R17 2.73037 -0.00035 -0.01580 0.00000 -0.01790 2.71247 R18 2.08653 0.00117 0.00526 0.00000 0.00526 2.09179 R19 3.16732 0.00327 0.00524 0.00000 0.00363 3.17095 R20 2.77671 0.00069 -0.00206 0.00000 -0.00206 2.77465 A1 2.09956 0.00073 -0.00273 0.00000 -0.00288 2.09669 A2 2.08337 0.00045 0.00624 0.00000 0.00632 2.08969 A3 2.10025 -0.00119 -0.00352 0.00000 -0.00344 2.09681 A4 2.09438 0.00000 0.00767 0.00000 0.00968 2.10406 A5 2.08352 0.00090 0.00107 0.00000 0.00006 2.08358 A6 2.10522 -0.00089 -0.00872 0.00000 -0.00972 2.09550 A7 2.08448 -0.00033 -0.00441 0.00000 -0.00671 2.07778 A8 2.11341 0.00131 -0.03795 0.00000 -0.04604 2.06737 A9 2.08293 -0.00091 0.04359 0.00000 0.05422 2.13715 A10 2.10153 -0.00166 -0.00551 0.00000 -0.00590 2.09563 A11 2.05474 0.00138 0.04051 0.00000 0.04714 2.10188 A12 2.12427 0.00025 -0.03351 0.00000 -0.03931 2.08496 A13 2.09248 0.00024 0.00770 0.00000 0.00909 2.10156 A14 2.10142 -0.00057 -0.00693 0.00000 -0.00762 2.09380 A15 2.08927 0.00033 -0.00076 0.00000 -0.00145 2.08782 A16 2.09258 0.00101 -0.00209 0.00000 -0.00255 2.09003 A17 2.10295 -0.00125 -0.00359 0.00000 -0.00336 2.09959 A18 2.08761 0.00024 0.00570 0.00000 0.00593 2.09355 A19 1.98108 -0.00038 -0.03364 0.00000 -0.03862 1.94247 A20 1.95764 0.00004 0.04488 0.00000 0.05994 2.01758 A21 1.89391 0.00074 0.00361 0.00000 -0.00018 1.89373 A22 1.91136 0.00065 -0.02653 0.00000 -0.03204 1.87931 A23 1.80803 -0.00008 0.02234 0.00000 0.02392 1.83195 A24 1.90470 -0.00102 -0.01197 0.00000 -0.01552 1.88918 A25 1.97461 0.00008 -0.01220 0.00000 -0.01168 1.96293 A26 1.85146 0.00147 0.04567 0.00000 0.04865 1.90011 A27 1.98671 -0.00067 -0.01004 0.00000 -0.01135 1.97536 A28 1.91373 -0.00018 -0.00279 0.00000 -0.00277 1.91096 A29 1.93933 -0.00146 -0.01909 0.00000 -0.01868 1.92065 A30 1.78488 0.00104 0.00177 0.00000 -0.00008 1.78479 A31 2.05011 0.00463 -0.00333 0.00000 0.00237 2.05249 A32 1.76214 -0.00367 0.00535 0.00000 0.01927 1.78142 A33 1.75990 0.00652 0.03843 0.00000 0.03711 1.79701 A34 1.94235 -0.00216 -0.03119 0.00000 -0.03401 1.90834 D1 -0.00243 0.00018 0.00243 0.00000 0.00234 -0.00009 D2 3.12747 0.00023 0.00431 0.00000 0.00424 3.13171 D3 3.13924 0.00019 0.00343 0.00000 0.00340 -3.14054 D4 -0.01405 0.00024 0.00531 0.00000 0.00531 -0.00874 D5 0.03417 -0.00004 -0.01222 0.00000 -0.01221 0.02197 D6 -3.11750 -0.00009 -0.00819 0.00000 -0.00806 -3.12556 D7 -3.10750 -0.00004 -0.01321 0.00000 -0.01328 -3.12077 D8 0.02402 -0.00009 -0.00918 0.00000 -0.00913 0.01488 D9 -0.04008 -0.00014 0.01179 0.00000 0.01179 -0.02829 D10 3.02724 0.00086 0.04189 0.00000 0.04190 3.06914 D11 3.11336 -0.00020 0.00983 0.00000 0.00980 3.12316 D12 -0.10251 0.00080 0.03994 0.00000 0.03991 -0.06260 D13 0.05136 -0.00001 -0.01650 0.00000 -0.01640 0.03496 D14 -3.01356 0.00029 -0.05301 0.00000 -0.05248 -3.06604 D15 -3.01727 -0.00108 -0.04496 0.00000 -0.04335 -3.06062 D16 0.20100 -0.00079 -0.08148 0.00000 -0.07943 0.12157 D17 0.17856 0.00056 0.35251 0.00000 0.35113 0.52970 D18 2.35648 0.00117 0.32457 0.00000 0.32412 2.68060 D19 -1.82118 0.00041 0.34208 0.00000 0.34370 -1.47748 D20 -3.03724 0.00158 0.38191 0.00000 0.37959 -2.65765 D21 -0.85932 0.00219 0.35398 0.00000 0.35258 -0.50674 D22 1.24620 0.00143 0.37148 0.00000 0.37216 1.61836 D23 -0.01991 0.00009 0.00669 0.00000 0.00640 -0.01352 D24 3.12754 0.00012 0.00385 0.00000 0.00351 3.13105 D25 3.04189 -0.00017 0.04529 0.00000 0.04599 3.08788 D26 -0.09384 -0.00014 0.04245 0.00000 0.04310 -0.05074 D27 -1.26395 -0.00151 -0.14260 0.00000 -0.14275 -1.40670 D28 0.83475 -0.00071 -0.12255 0.00000 -0.12042 0.71433 D29 2.78351 0.00107 -0.09806 0.00000 -0.09725 2.68627 D30 1.95538 -0.00113 -0.17985 0.00000 -0.18014 1.77524 D31 -2.22910 -0.00032 -0.15980 0.00000 -0.15782 -2.38692 D32 -0.28034 0.00146 -0.13531 0.00000 -0.13464 -0.41498 D33 -0.02297 -0.00004 0.00763 0.00000 0.00779 -0.01518 D34 3.12861 0.00002 0.00365 0.00000 0.00372 3.13233 D35 3.11280 -0.00007 0.01044 0.00000 0.01065 3.12345 D36 -0.01880 -0.00001 0.00647 0.00000 0.00657 -0.01223 D37 0.45811 0.00026 -0.36161 0.00000 -0.36134 0.09677 D38 2.45532 -0.00117 -0.38121 0.00000 -0.37982 2.07550 D39 2.67404 0.00029 -0.39430 0.00000 -0.39345 2.28059 D40 -1.61194 -0.00114 -0.41389 0.00000 -0.41192 -2.02386 D41 -1.64115 0.00000 -0.38760 0.00000 -0.38962 -2.03077 D42 0.35605 -0.00144 -0.40720 0.00000 -0.40809 -0.05203 D43 -1.20898 0.00017 0.04531 0.00000 0.04285 -1.16613 D44 0.92885 0.00106 0.05771 0.00000 0.05742 0.98627 D45 2.98790 -0.00016 0.03560 0.00000 0.03481 3.02271 D46 0.53948 -0.00070 0.18686 0.00000 0.19040 0.72988 D47 -1.31613 -0.00562 0.15192 0.00000 0.15148 -1.16465 Item Value Threshold Converged? Maximum Force 0.019107 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 0.908587 0.001800 NO RMS Displacement 0.189324 0.001200 NO Predicted change in Energy=-1.572512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.274164 -1.372190 -0.157589 2 6 0 -4.880324 -1.351122 -0.089069 3 6 0 -4.188738 -0.132242 0.045618 4 6 0 -4.920300 1.068020 0.075653 5 6 0 -6.321157 1.038907 0.014531 6 6 0 -6.998716 -0.176991 -0.092600 7 1 0 -2.271637 -1.044920 -0.309107 8 1 0 -6.795578 -2.322859 -0.260776 9 1 0 -4.329441 -2.288723 -0.131478 10 6 0 -2.710669 -0.170327 0.208360 11 6 0 -4.210313 2.390565 0.120628 12 1 0 -6.886725 1.969408 0.047854 13 1 0 -8.086181 -0.191455 -0.130764 14 1 0 -3.870644 2.654306 1.141770 15 8 0 -3.079652 2.340696 -0.762223 16 16 0 -1.821222 1.307704 -0.356099 17 8 0 -1.172606 1.789929 0.869711 18 1 0 -4.806099 3.219686 -0.307026 19 1 0 -2.477651 -0.327088 1.286238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395682 0.000000 3 C 2.434701 1.407871 0.000000 4 C 2.800353 2.425073 1.405956 0.000000 5 C 2.417690 2.792665 2.433058 1.402493 0.000000 6 C 1.399179 2.422021 2.813732 2.428616 1.396056 7 H 4.018742 2.635797 2.152693 3.409981 4.565708 8 H 1.089170 2.154519 3.418815 3.889462 3.406221 9 H 2.150038 1.088286 2.168311 3.414636 3.880899 10 C 3.778478 2.488001 1.487489 2.536451 3.812538 11 C 4.300606 3.806982 2.524014 1.501742 2.508764 12 H 3.403486 3.882050 3.419952 2.163354 1.089407 13 H 2.162929 3.409412 3.901882 3.413457 2.156435 14 H 4.865996 4.310206 3.011242 2.180524 3.144073 15 O 4.935181 4.162340 2.828091 2.389502 3.578457 16 S 5.200955 4.061867 2.799991 3.138175 4.523167 17 O 6.089355 4.953043 3.670276 3.898319 5.272850 18 H 4.823160 4.576604 3.426501 2.188413 2.674808 19 H 4.194090 2.951771 2.122480 3.062413 4.272671 6 7 8 9 10 6 C 0.000000 7 H 4.810972 0.000000 8 H 2.162013 4.701223 0.000000 9 H 3.403815 2.411048 2.469760 0.000000 10 C 4.298601 1.106993 4.641117 2.687660 0.000000 11 C 3.796446 3.968084 5.389381 4.687588 2.968972 12 H 2.153903 5.523824 4.304314 4.970266 4.695069 13 H 1.088230 5.879552 2.495084 4.302515 5.386240 14 H 4.395992 4.283239 5.940921 5.124958 3.193015 15 O 4.705975 3.510071 5.984003 4.836458 2.717244 16 S 5.392606 2.395813 6.159082 4.390433 1.815021 17 O 6.224016 3.260958 7.057680 5.253892 2.577911 18 H 4.048575 4.960883 5.888970 5.531780 4.018536 19 H 4.729033 1.761491 5.002084 3.047467 1.113864 11 12 13 14 15 11 C 0.000000 12 H 2.710323 0.000000 13 H 4.663944 2.477887 0.000000 14 H 1.108000 3.280622 5.242943 0.000000 15 O 1.435377 3.909972 5.645871 2.085476 0.000000 16 S 2.666011 5.124486 6.445771 2.873513 1.677992 17 O 3.185836 5.775709 7.261154 2.846151 2.569704 18 H 1.106928 2.453190 4.735598 1.814867 1.990086 19 H 3.427302 5.123224 5.786355 3.293935 3.416968 16 17 18 19 16 S 0.000000 17 O 1.468283 0.000000 18 H 3.545077 4.078135 0.000000 19 H 2.408467 2.521586 4.532081 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 -3.014217 -0.896266 -0.093216 2 6 0 -1.741809 -1.469696 -0.083962 3 6 0 -0.595356 -0.665373 0.060298 4 6 0 -0.747711 0.728704 0.160560 5 6 0 -2.029697 1.297468 0.158735 6 6 0 -3.161494 0.488605 0.041486 7 1 0 0.743998 -2.284937 -0.405780 8 1 0 -3.892063 -1.531294 -0.204644 9 1 0 -1.641906 -2.549094 -0.180319 10 6 0 0.730580 -1.332421 0.158105 11 6 0 0.457113 1.623328 0.217803 12 1 0 -2.146133 2.377080 0.246419 13 1 0 -4.152996 0.937050 0.049602 14 1 0 0.902168 1.669895 1.231421 15 8 0 1.437245 1.142168 -0.713934 16 16 0 2.148468 -0.343987 -0.395875 17 8 0 2.971020 -0.240024 0.815923 18 1 0 0.258716 2.645872 -0.156807 19 1 0 0.902153 -1.624018 1.219343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3956131 0.6950097 0.5740255 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 341.7393351398 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000981 -0.004694 -0.004609 Ang= -0.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.003560 0.005103 0.007386 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782276080724E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.000918575 -0.000171979 -0.000104906 2 6 -0.001282882 0.000285357 0.000086893 3 6 -0.000716801 -0.002281579 0.000122091 4 6 -0.001259521 0.000832778 -0.000303103 5 6 -0.000476393 -0.001219507 -0.000304919 6 6 0.000327766 0.000852810 0.000123844 7 1 0.000532598 -0.000236692 -0.000367537 8 1 -0.000282736 0.000175349 0.000160702 9 1 0.000351490 0.000137695 0.000065672 10 6 -0.005001548 -0.005035026 0.001458538 11 6 0.002388680 -0.001285417 -0.001434643 12 1 0.000181166 0.000156989 -0.000032799 13 1 -0.000006011 -0.000304650 -0.000121725 14 1 -0.000618763 0.000733658 -0.000052628 15 8 0.000269363 0.000673583 0.001812113 16 16 0.004595213 0.004898386 -0.003047371 17 8 0.000564278 0.001392146 -0.000319373 18 1 -0.000998087 0.000909724 0.000922477 19 1 0.000513611 -0.000513626 0.001336675 ------------------------------------------------------------------- Cartesian Forces: Max 0.005035026 RMS 0.001582222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008292889 RMS 0.000980556 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 Update second derivatives using D2CorX and points 23 25 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00529 0.00917 0.01868 0.01948 Eigenvalues --- 0.02022 0.02078 0.02129 0.02153 0.02198 Eigenvalues --- 0.02299 0.05061 0.05723 0.07258 0.07745 Eigenvalues --- 0.08344 0.11025 0.11897 0.12185 0.12550 Eigenvalues --- 0.13693 0.15991 0.16000 0.16046 0.16122 Eigenvalues --- 0.18173 0.21883 0.21999 0.22766 0.23866 Eigenvalues --- 0.24673 0.29951 0.33655 0.33677 0.33686 Eigenvalues --- 0.33725 0.36245 0.37196 0.37289 0.37940 Eigenvalues --- 0.39338 0.39729 0.40112 0.42053 0.43632 Eigenvalues --- 0.44961 0.46257 0.48478 0.55670 0.62924 Eigenvalues --- 0.97444 RFO step: Lambda=-2.10518886D-04 EMin= 2.33266162D-04 Quartic linear search produced a step of -0.04086. Iteration 1 RMS(Cart)= 0.03165120 RMS(Int)= 0.00064618 Iteration 2 RMS(Cart)= 0.00076296 RMS(Int)= 0.00004531 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63746 -0.00071 -0.00017 0.00044 0.00027 2.63773 R2 2.64407 -0.00004 0.00006 0.00004 0.00011 2.64417 R3 2.05823 -0.00003 -0.00002 0.00030 0.00028 2.05852 R4 2.66049 -0.00028 0.00014 -0.00049 -0.00036 2.66013 R5 2.05656 0.00006 0.00001 0.00065 0.00066 2.05722 R6 2.65687 0.00104 -0.00012 0.00430 0.00421 2.66108 R7 2.81095 0.00090 0.00020 -0.00147 -0.00122 2.80973 R8 2.65033 0.00008 0.00019 -0.00188 -0.00170 2.64862 R9 2.83788 0.00145 0.00003 0.00129 0.00131 2.83919 R10 2.63816 -0.00060 -0.00018 0.00068 0.00051 2.63867 R11 2.05868 0.00004 0.00002 0.00008 0.00010 2.05878 R12 2.05646 0.00001 0.00000 0.00020 0.00019 2.05665 R13 2.09191 0.00057 0.00012 -0.00150 -0.00138 2.09053 R14 3.42989 0.00829 0.00082 0.00285 0.00366 3.43355 R15 2.10490 0.00147 -0.00011 0.00386 0.00375 2.10865 R16 2.09382 -0.00006 0.00016 -0.00140 -0.00124 2.09258 R17 2.71247 0.00000 -0.00038 0.00093 0.00056 2.71303 R18 2.09179 0.00086 0.00015 0.00087 0.00103 2.09282 R19 3.17095 0.00002 0.00022 0.00724 0.00741 3.17835 R20 2.77465 0.00044 -0.00006 -0.00076 -0.00082 2.77383 A1 2.09669 0.00004 -0.00007 0.00032 0.00025 2.09694 A2 2.08969 0.00032 0.00018 -0.00027 -0.00009 2.08960 A3 2.09681 -0.00036 -0.00011 -0.00005 -0.00016 2.09664 A4 2.10406 0.00009 0.00014 -0.00024 -0.00010 2.10396 A5 2.08358 0.00034 0.00007 0.00110 0.00118 2.08476 A6 2.09550 -0.00044 -0.00021 -0.00085 -0.00106 2.09444 A7 2.07778 0.00008 -0.00004 -0.00057 -0.00062 2.07716 A8 2.06737 0.00057 -0.00078 0.00804 0.00728 2.07465 A9 2.13715 -0.00065 0.00084 -0.00739 -0.00655 2.13060 A10 2.09563 -0.00058 -0.00014 0.00061 0.00048 2.09612 A11 2.10188 0.00035 0.00091 -0.00564 -0.00478 2.09710 A12 2.08496 0.00023 -0.00074 0.00501 0.00433 2.08929 A13 2.10156 0.00021 0.00017 -0.00070 -0.00055 2.10102 A14 2.09380 -0.00034 -0.00017 0.00013 -0.00004 2.09376 A15 2.08782 0.00014 0.00001 0.00057 0.00058 2.08840 A16 2.09003 0.00017 -0.00004 0.00076 0.00071 2.09075 A17 2.09959 -0.00040 -0.00011 -0.00009 -0.00020 2.09939 A18 2.09355 0.00024 0.00016 -0.00068 -0.00052 2.09302 A19 1.94247 0.00001 -0.00078 0.00951 0.00872 1.95119 A20 2.01758 0.00022 0.00070 -0.00257 -0.00194 2.01564 A21 1.89373 0.00024 0.00026 0.00293 0.00323 1.89696 A22 1.87931 -0.00032 -0.00055 -0.00135 -0.00186 1.87745 A23 1.83195 -0.00010 0.00059 -0.00732 -0.00676 1.82519 A24 1.88918 -0.00008 -0.00020 -0.00203 -0.00223 1.88695 A25 1.96293 0.00020 -0.00038 0.00068 0.00028 1.96321 A26 1.90011 0.00073 0.00121 -0.00140 -0.00027 1.89984 A27 1.97536 -0.00057 -0.00024 -0.00096 -0.00112 1.97423 A28 1.91096 0.00003 -0.00008 0.00163 0.00158 1.91254 A29 1.92065 -0.00074 -0.00057 -0.00106 -0.00163 1.91902 A30 1.78479 0.00041 0.00013 0.00124 0.00138 1.78618 A31 2.05249 0.00122 -0.00033 0.00549 0.00496 2.05744 A32 1.78142 -0.00158 -0.00041 0.00160 0.00092 1.78233 A33 1.79701 0.00199 0.00118 -0.00360 -0.00235 1.79466 A34 1.90834 -0.00077 -0.00080 0.01125 0.01047 1.91881 D1 -0.00009 0.00004 0.00007 0.00022 0.00029 0.00020 D2 3.13171 0.00002 0.00013 0.00243 0.00256 3.13427 D3 -3.14054 0.00007 0.00010 0.00010 0.00020 -3.14033 D4 -0.00874 0.00005 0.00015 0.00231 0.00247 -0.00627 D5 0.02197 -0.00005 -0.00036 -0.00268 -0.00303 0.01893 D6 -3.12556 -0.00005 -0.00024 -0.00419 -0.00443 -3.12999 D7 -3.12077 -0.00008 -0.00038 -0.00256 -0.00294 -3.12372 D8 0.01488 -0.00008 -0.00027 -0.00407 -0.00434 0.01054 D9 -0.02829 0.00002 0.00034 0.00421 0.00454 -0.02376 D10 3.06914 0.00009 0.00122 0.00606 0.00730 3.07643 D11 3.12316 0.00003 0.00029 0.00198 0.00225 3.12541 D12 -0.06260 0.00010 0.00117 0.00382 0.00501 -0.05759 D13 0.03496 -0.00006 -0.00049 -0.00612 -0.00660 0.02836 D14 -3.06604 -0.00008 -0.00157 -0.00602 -0.00756 -3.07360 D15 -3.06062 -0.00017 -0.00138 -0.00847 -0.00982 -3.07043 D16 0.12157 -0.00019 -0.00246 -0.00836 -0.01079 0.11078 D17 0.52970 0.00024 0.01035 -0.05658 -0.04620 0.48349 D18 2.68060 -0.00001 0.00950 -0.05254 -0.04300 2.63760 D19 -1.47748 0.00022 0.00992 -0.05470 -0.04478 -1.52225 D20 -2.65765 0.00034 0.01125 -0.05447 -0.04318 -2.70083 D21 -0.50674 0.00008 0.01039 -0.05042 -0.03998 -0.54673 D22 1.61836 0.00031 0.01082 -0.05259 -0.04176 1.57660 D23 -0.01352 0.00004 0.00021 0.00371 0.00392 -0.00960 D24 3.13105 0.00005 0.00013 0.00444 0.00456 3.13561 D25 3.08788 0.00007 0.00129 0.00337 0.00467 3.09254 D26 -0.05074 0.00007 0.00121 0.00409 0.00531 -0.04543 D27 -1.40670 -0.00049 -0.00416 0.03188 0.02775 -1.37894 D28 0.71433 0.00018 -0.00367 0.03341 0.02975 0.74408 D29 2.68627 0.00082 -0.00290 0.03354 0.03065 2.71692 D30 1.77524 -0.00050 -0.00524 0.03209 0.02688 1.80212 D31 -2.38692 0.00018 -0.00475 0.03362 0.02888 -2.35804 D32 -0.41498 0.00081 -0.00398 0.03375 0.02978 -0.38520 D33 -0.01518 0.00002 0.00022 0.00073 0.00095 -0.01423 D34 3.13233 0.00002 0.00010 0.00223 0.00234 3.13467 D35 3.12345 0.00001 0.00030 0.00001 0.00030 3.12375 D36 -0.01223 0.00002 0.00018 0.00151 0.00169 -0.01054 D37 0.09677 0.00069 -0.01057 0.07357 0.06306 0.15983 D38 2.07550 -0.00002 -0.01119 0.08507 0.07389 2.14939 D39 2.28059 0.00060 -0.01155 0.08322 0.07171 2.35230 D40 -2.02386 -0.00011 -0.01217 0.09471 0.08254 -1.94133 D41 -2.03077 0.00029 -0.01124 0.07308 0.06190 -1.96887 D42 -0.05203 -0.00042 -0.01185 0.08457 0.07273 0.02069 D43 -1.16613 -0.00049 0.00142 0.00612 0.00766 -1.15847 D44 0.98627 0.00024 0.00170 0.00710 0.00885 0.99512 D45 3.02271 -0.00038 0.00107 0.00720 0.00835 3.03107 D46 0.72988 -0.00052 0.00531 -0.05560 -0.05022 0.67966 D47 -1.16465 -0.00178 0.00445 -0.05615 -0.05163 -1.21629 Item Value Threshold Converged? Maximum Force 0.008293 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.158928 0.001800 NO RMS Displacement 0.031714 0.001200 NO Predicted change in Energy=-1.092734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.276625 -1.374273 -0.167720 2 6 0 -4.883362 -1.353192 -0.085821 3 6 0 -4.193305 -0.134367 0.055101 4 6 0 -4.927576 1.066895 0.083229 5 6 0 -6.326736 1.037422 0.006140 6 6 0 -7.002069 -0.179153 -0.110443 7 1 0 -2.264839 -1.052443 -0.251642 8 1 0 -6.797030 -2.325165 -0.275435 9 1 0 -4.330702 -2.290306 -0.124687 10 6 0 -2.716219 -0.160976 0.223078 11 6 0 -4.212902 2.387044 0.144550 12 1 0 -6.892930 1.967793 0.033720 13 1 0 -8.089023 -0.193799 -0.163231 14 1 0 -3.859956 2.630495 1.165517 15 8 0 -3.094830 2.351550 -0.755349 16 16 0 -1.832051 1.299036 -0.399773 17 8 0 -1.106050 1.770600 0.785610 18 1 0 -4.813864 3.225867 -0.257590 19 1 0 -2.481747 -0.271723 1.308380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395827 0.000000 3 C 2.434592 1.407683 0.000000 4 C 2.800395 2.426387 1.408182 0.000000 5 C 2.418473 2.794069 2.434546 1.401591 0.000000 6 C 1.399236 2.422373 2.813994 2.427687 1.396324 7 H 4.025549 2.640949 2.157762 3.419635 4.575258 8 H 1.089320 2.154718 3.418805 3.889675 3.406971 9 H 2.151182 1.088635 2.167781 3.416181 3.882659 10 C 3.781707 2.492651 1.486845 2.533245 3.810387 11 C 4.301624 3.806830 2.523074 1.502435 2.511758 12 H 3.404382 3.883502 3.421624 2.162564 1.089461 13 H 2.162943 3.409757 3.902283 3.412453 2.156444 14 H 4.863741 4.299182 2.998101 2.180826 3.157062 15 O 4.934661 4.168000 2.836064 2.390085 3.570995 16 S 5.191789 4.055044 2.799479 3.141570 4.520553 17 O 6.126493 4.978510 3.700499 3.948747 5.329229 18 H 4.827943 4.582806 3.431332 2.188663 2.673504 19 H 4.218481 2.980122 2.125795 3.045484 4.265399 6 7 8 9 10 6 C 0.000000 7 H 4.819120 0.000000 8 H 2.162089 4.707563 0.000000 9 H 3.404904 2.411683 2.471177 0.000000 10 C 4.298846 1.106262 4.645993 2.694725 0.000000 11 C 3.798663 3.972655 5.390642 4.686574 2.956118 12 H 2.154546 5.533758 4.305143 4.972073 4.691741 13 H 1.088333 5.887801 2.494905 4.303696 5.386774 14 H 4.403983 4.256379 5.938123 5.108866 3.160480 15 O 4.699667 3.539741 5.984000 4.844785 2.722765 16 S 5.384964 2.395559 6.148278 4.382044 1.816957 17 O 6.274352 3.223082 7.091429 5.264787 2.576834 18 H 4.050191 4.980109 5.894677 5.538887 4.012712 19 H 4.738664 1.757908 5.034557 3.089821 1.115850 11 12 13 14 15 11 C 0.000000 12 H 2.714886 0.000000 13 H 4.666882 2.478287 0.000000 14 H 1.107345 3.304402 5.256160 0.000000 15 O 1.435675 3.898136 5.636609 2.086373 0.000000 16 S 2.673668 5.123246 6.436941 2.887094 1.681913 17 O 3.231640 5.838854 7.315810 2.909939 2.582113 18 H 1.107472 2.447474 4.735999 1.813737 1.991801 19 H 3.379414 5.108691 5.797693 3.216013 3.393583 16 17 18 19 16 S 0.000000 17 O 1.467850 0.000000 18 H 3.553041 4.117518 0.000000 19 H 2.409809 2.517323 4.485996 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 -3.012376 -0.906885 -0.107033 2 6 0 -1.738058 -1.475647 -0.076066 3 6 0 -0.596921 -0.666286 0.079852 4 6 0 -0.757404 0.729468 0.175212 5 6 0 -2.040505 1.292872 0.148987 6 6 0 -3.166865 0.478262 0.016908 7 1 0 0.760453 -2.293161 -0.328494 8 1 0 -3.886325 -1.545956 -0.227114 9 1 0 -1.631473 -2.555261 -0.166614 10 6 0 0.735067 -1.317376 0.192097 11 6 0 0.447108 1.624030 0.254100 12 1 0 -2.162423 2.372564 0.228539 13 1 0 -4.160049 0.923104 0.003901 14 1 0 0.889573 1.649999 1.268873 15 8 0 1.428825 1.164347 -0.687221 16 16 0 2.138763 -0.335698 -0.413936 17 8 0 3.018749 -0.266834 0.758866 18 1 0 0.246766 2.654986 -0.097305 19 1 0 0.922406 -1.565842 1.263681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4021045 0.6924226 0.5712821 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 341.4716665715 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002226 -0.000968 -0.001330 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783960541483E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 0.000675937 0.000071115 -0.000001935 2 6 -0.000408909 0.000589266 -0.000041458 3 6 -0.001406136 -0.001177990 -0.000195090 4 6 0.000303041 -0.000131683 -0.000139811 5 6 -0.000442554 -0.001108927 -0.000281895 6 6 0.000325028 0.000535832 0.000008024 7 1 0.000100835 -0.000485566 -0.000688479 8 1 -0.000236703 0.000238966 0.000133359 9 1 0.000174314 0.000244369 0.000100390 10 6 -0.004619976 -0.004502784 0.003161725 11 6 0.002105849 -0.001460946 -0.001918158 12 1 0.000126406 0.000106752 0.000003304 13 1 0.000032164 -0.000321815 -0.000038283 14 1 -0.000496936 0.000677693 -0.000011168 15 8 0.001181655 -0.000511686 0.002870551 16 16 0.003298886 0.005351088 -0.003948875 17 8 -0.000078051 0.001529504 -0.000529345 18 1 -0.000684041 0.000733000 0.000922174 19 1 0.000049192 -0.000376187 0.000594969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005351088 RMS 0.001567489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007800060 RMS 0.000938953 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 25 26 DE= -1.68D-04 DEPred=-1.09D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.4429D+00 6.9242D-01 Trust test= 1.54D+00 RLast= 2.31D-01 DXMaxT set to 8.58D-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 0 1 0 Eigenvalues --- 0.00022 0.00522 0.00818 0.01866 0.01943 Eigenvalues --- 0.02022 0.02073 0.02131 0.02153 0.02195 Eigenvalues --- 0.02298 0.05041 0.05711 0.07296 0.07411 Eigenvalues --- 0.07906 0.10904 0.11809 0.12179 0.12543 Eigenvalues --- 0.13609 0.15982 0.15999 0.16011 0.16070 Eigenvalues --- 0.18205 0.21843 0.21997 0.22673 0.23831 Eigenvalues --- 0.24543 0.27014 0.33656 0.33676 0.33687 Eigenvalues --- 0.33724 0.35688 0.37222 0.37565 0.38009 Eigenvalues --- 0.38331 0.39548 0.40199 0.41708 0.42780 Eigenvalues --- 0.44665 0.45980 0.48483 0.54004 0.58663 Eigenvalues --- 0.77123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-1.47072003D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.53801 -1.53801 Iteration 1 RMS(Cart)= 0.08853720 RMS(Int)= 0.00570981 Iteration 2 RMS(Cart)= 0.00656449 RMS(Int)= 0.00121720 Iteration 3 RMS(Cart)= 0.00003515 RMS(Int)= 0.00121680 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63773 -0.00067 0.00042 0.00034 0.00097 2.63870 R2 2.64417 -0.00043 0.00017 -0.00009 0.00057 2.64474 R3 2.05852 -0.00011 0.00044 -0.00001 0.00042 2.05894 R4 2.66013 -0.00091 -0.00055 -0.00228 -0.00311 2.65703 R5 2.05722 -0.00013 0.00102 -0.00042 0.00059 2.05781 R6 2.66108 -0.00061 0.00647 -0.00100 0.00501 2.66609 R7 2.80973 0.00000 -0.00187 -0.00285 -0.00522 2.80451 R8 2.64862 0.00021 -0.00262 -0.00002 -0.00285 2.64578 R9 2.83919 0.00083 0.00202 -0.00039 0.00222 2.84141 R10 2.63867 -0.00056 0.00078 0.00046 0.00152 2.64019 R11 2.05878 0.00003 0.00016 -0.00002 0.00014 2.05892 R12 2.05665 -0.00003 0.00030 0.00014 0.00044 2.05709 R13 2.09053 0.00073 -0.00212 -0.00095 -0.00307 2.08746 R14 3.43355 0.00780 0.00563 0.00952 0.01428 3.44783 R15 2.10865 0.00063 0.00577 -0.00043 0.00534 2.11400 R16 2.09258 -0.00002 -0.00190 -0.00137 -0.00328 2.08930 R17 2.71303 -0.00073 0.00087 -0.00078 0.00095 2.71399 R18 2.09282 0.00059 0.00158 0.00059 0.00217 2.09499 R19 3.17835 -0.00193 0.01140 -0.00382 0.00766 3.18601 R20 2.77383 0.00003 -0.00126 -0.00120 -0.00245 2.77138 A1 2.09694 -0.00004 0.00039 0.00037 0.00087 2.09781 A2 2.08960 0.00035 -0.00014 0.00066 0.00047 2.09007 A3 2.09664 -0.00031 -0.00025 -0.00103 -0.00133 2.09531 A4 2.10396 0.00003 -0.00016 -0.00149 -0.00233 2.10163 A5 2.08476 0.00027 0.00181 0.00146 0.00361 2.08837 A6 2.09444 -0.00031 -0.00163 0.00002 -0.00127 2.09317 A7 2.07716 0.00047 -0.00095 0.00204 0.00175 2.07891 A8 2.07465 0.00013 0.01120 0.00773 0.02164 2.09629 A9 2.13060 -0.00060 -0.01007 -0.00995 -0.02339 2.10721 A10 2.09612 -0.00058 0.00074 -0.00034 0.00063 2.09675 A11 2.09710 0.00043 -0.00735 -0.00557 -0.01536 2.08175 A12 2.08929 0.00016 0.00666 0.00569 0.01454 2.10383 A13 2.10102 0.00015 -0.00084 -0.00105 -0.00242 2.09860 A14 2.09376 -0.00024 -0.00006 0.00026 0.00046 2.09422 A15 2.08840 0.00009 0.00090 0.00079 0.00196 2.09036 A16 2.09075 -0.00003 0.00110 0.00034 0.00162 2.09236 A17 2.09939 -0.00032 -0.00031 -0.00107 -0.00147 2.09792 A18 2.09302 0.00035 -0.00080 0.00073 -0.00016 2.09286 A19 1.95119 -0.00028 0.01342 0.00472 0.01976 1.97095 A20 2.01564 -0.00005 -0.00299 -0.01054 -0.01885 1.99679 A21 1.89696 0.00007 0.00496 0.00284 0.00917 1.90612 A22 1.87745 -0.00007 -0.00286 0.00194 0.00136 1.87882 A23 1.82519 0.00006 -0.01039 -0.00169 -0.01273 1.81246 A24 1.88695 0.00030 -0.00343 0.00353 0.00119 1.88814 A25 1.96321 0.00022 0.00043 0.00350 0.00347 1.96668 A26 1.89984 0.00061 -0.00041 -0.00404 -0.00565 1.89419 A27 1.97423 -0.00040 -0.00173 0.00055 -0.00016 1.97407 A28 1.91254 0.00003 0.00244 0.00159 0.00428 1.91682 A29 1.91902 -0.00070 -0.00251 -0.00219 -0.00478 1.91424 A30 1.78618 0.00028 0.00213 0.00026 0.00293 1.78910 A31 2.05744 0.00132 0.00762 0.01030 0.01459 2.07203 A32 1.78233 -0.00155 0.00141 -0.00222 -0.00763 1.77471 A33 1.79466 0.00189 -0.00362 -0.00214 -0.00446 1.79020 A34 1.91881 -0.00119 0.01610 0.00244 0.01982 1.93864 D1 0.00020 0.00004 0.00045 0.00070 0.00123 0.00143 D2 3.13427 -0.00003 0.00393 -0.00150 0.00246 3.13673 D3 -3.14033 0.00008 0.00031 0.00119 0.00155 -3.13879 D4 -0.00627 0.00001 0.00379 -0.00101 0.00279 -0.00348 D5 0.01893 -0.00005 -0.00467 0.00179 -0.00284 0.01609 D6 -3.12999 0.00000 -0.00681 0.00266 -0.00419 -3.13419 D7 -3.12372 -0.00009 -0.00453 0.00130 -0.00317 -3.12689 D8 0.01054 -0.00005 -0.00667 0.00217 -0.00452 0.00603 D9 -0.02376 -0.00001 0.00698 -0.00411 0.00270 -0.02105 D10 3.07643 -0.00002 0.01122 -0.00915 0.00217 3.07860 D11 3.12541 0.00006 0.00346 -0.00191 0.00144 3.12685 D12 -0.05759 0.00005 0.00770 -0.00694 0.00091 -0.05669 D13 0.02836 -0.00002 -0.01015 0.00505 -0.00497 0.02340 D14 -3.07360 -0.00006 -0.01163 0.01129 -0.00016 -3.07376 D15 -3.07043 -0.00003 -0.01510 0.00980 -0.00555 -3.07598 D16 0.11078 -0.00007 -0.01659 0.01605 -0.00075 0.11004 D17 0.48349 0.00018 -0.07106 -0.07274 -0.14306 0.34043 D18 2.63760 -0.00019 -0.06614 -0.07452 -0.13990 2.49770 D19 -1.52225 0.00023 -0.06887 -0.07502 -0.14439 -1.66665 D20 -2.70083 0.00020 -0.06642 -0.07762 -0.14296 -2.84379 D21 -0.54673 -0.00017 -0.06150 -0.07941 -0.13979 -0.68652 D22 1.57660 0.00024 -0.06422 -0.07990 -0.14429 1.43232 D23 -0.00960 0.00002 0.00602 -0.00258 0.00342 -0.00618 D24 3.13561 0.00000 0.00702 -0.00261 0.00444 3.14005 D25 3.09254 0.00007 0.00718 -0.00906 -0.00213 3.09042 D26 -0.04543 0.00005 0.00817 -0.00908 -0.00111 -0.04654 D27 -1.37894 -0.00038 0.04268 0.02053 0.06343 -1.31551 D28 0.74408 0.00023 0.04576 0.02203 0.06717 0.81125 D29 2.71692 0.00072 0.04715 0.02020 0.06722 2.78414 D30 1.80212 -0.00040 0.04134 0.02689 0.06858 1.87070 D31 -2.35804 0.00021 0.04441 0.02839 0.07232 -2.28572 D32 -0.38520 0.00070 0.04580 0.02655 0.07236 -0.31284 D33 -0.01423 0.00002 0.00146 -0.00084 0.00055 -0.01368 D34 3.13467 -0.00002 0.00359 -0.00169 0.00190 3.13657 D35 3.12375 0.00004 0.00046 -0.00081 -0.00047 3.12328 D36 -0.01054 0.00000 0.00260 -0.00167 0.00088 -0.00965 D37 0.15983 0.00089 0.09699 0.09248 0.18937 0.34920 D38 2.14939 -0.00029 0.11364 0.09363 0.20663 2.35602 D39 2.35230 0.00043 0.11029 0.09261 0.20285 2.55514 D40 -1.94133 -0.00075 0.12694 0.09376 0.22011 -1.72122 D41 -1.96887 0.00061 0.09521 0.09328 0.18937 -1.77950 D42 0.02069 -0.00057 0.11186 0.09443 0.20663 0.22732 D43 -1.15847 -0.00047 0.01178 0.00722 0.02080 -1.13767 D44 0.99512 0.00022 0.01361 0.00996 0.02416 1.01928 D45 3.03107 -0.00043 0.01285 0.00826 0.02201 3.05307 D46 0.67966 -0.00061 -0.07724 -0.06131 -0.13895 0.54071 D47 -1.21629 -0.00161 -0.07941 -0.05876 -0.13729 -1.35357 Item Value Threshold Converged? Maximum Force 0.007800 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.478480 0.001800 NO RMS Displacement 0.090380 0.001200 NO Predicted change in Energy=-2.172226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.278641 -1.378394 -0.207961 2 6 0 -4.887183 -1.357204 -0.093227 3 6 0 -4.205667 -0.139574 0.079569 4 6 0 -4.944195 1.062141 0.109671 5 6 0 -6.339417 1.032722 -0.003140 6 6 0 -7.007678 -0.184980 -0.153482 7 1 0 -2.249491 -1.064031 -0.057397 8 1 0 -6.795957 -2.328310 -0.338927 9 1 0 -4.329063 -2.291435 -0.132259 10 6 0 -2.735324 -0.131428 0.280890 11 6 0 -4.212870 2.372402 0.205748 12 1 0 -6.907536 1.962078 0.021840 13 1 0 -8.092980 -0.202018 -0.235998 14 1 0 -3.821226 2.568630 1.220876 15 8 0 -3.131937 2.362162 -0.739817 16 16 0 -1.872579 1.263246 -0.518734 17 8 0 -0.955739 1.716319 0.532410 18 1 0 -4.820320 3.235575 -0.133330 19 1 0 -2.514013 -0.096597 1.376905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396341 0.000000 3 C 2.431988 1.406039 0.000000 4 C 2.799616 2.428508 1.410833 0.000000 5 C 2.420563 2.798007 2.435982 1.400084 0.000000 6 C 1.399535 2.423683 2.812052 2.425391 1.397131 7 H 4.044198 2.654176 2.167949 3.436560 4.596391 8 H 1.089545 2.155651 3.416914 3.889141 3.408477 9 H 2.154119 1.088948 2.165780 3.418097 3.886928 10 C 3.788006 2.504593 1.484084 2.516552 3.798079 11 C 4.301979 3.801847 2.515153 1.503612 2.522018 12 H 3.406915 3.887506 3.423503 2.161553 1.089535 13 H 2.162515 3.410568 3.900600 3.410635 2.157264 14 H 4.864099 4.274963 2.963908 2.182967 3.193511 15 O 4.916947 4.163250 2.843057 2.386621 3.549370 16 S 5.146671 4.016921 2.787323 3.141681 4.502401 17 O 6.201506 5.029335 3.769806 4.063796 5.453265 18 H 4.839522 4.593440 3.437260 2.190481 2.679023 19 H 4.281031 3.063063 2.132281 2.975625 4.220616 6 7 8 9 10 6 C 0.000000 7 H 4.839659 0.000000 8 H 2.161730 4.727368 0.000000 9 H 3.407723 2.415935 2.475810 0.000000 10 C 4.294712 1.104636 4.658240 2.715939 0.000000 11 C 3.805285 3.966506 5.391261 4.677512 2.908255 12 H 2.156531 5.555268 4.306975 4.976409 4.675172 13 H 1.088567 5.909427 2.492786 4.306215 5.382994 14 H 4.429978 4.159394 5.938184 5.070415 3.058279 15 O 4.674728 3.603221 5.965423 4.843366 2.723441 16 S 5.347898 2.402314 6.096823 4.338137 1.824511 17 O 6.380544 3.122821 7.157261 5.280453 2.577664 18 H 4.060189 5.010143 5.907810 5.548799 3.981895 19 H 4.747939 1.750177 5.124418 3.223243 1.118678 11 12 13 14 15 11 C 0.000000 12 H 2.731925 0.000000 13 H 4.677395 2.480941 0.000000 14 H 1.105611 3.366141 5.295928 0.000000 15 O 1.436180 3.872381 5.607209 2.088555 0.000000 16 S 2.689249 5.111886 6.396900 2.920187 1.685965 17 O 3.338571 5.978710 7.430388 3.067807 2.602213 18 H 1.108619 2.449968 4.747408 1.810215 1.995323 19 H 3.217714 5.037598 5.808394 2.972641 3.302702 16 17 18 19 16 S 0.000000 17 O 1.466551 0.000000 18 H 3.567603 4.205512 0.000000 19 H 2.419516 2.535361 4.324724 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 -2.997789 -0.934538 -0.153259 2 6 0 -1.719801 -1.489446 -0.060566 3 6 0 -0.598350 -0.664762 0.137400 4 6 0 -0.778866 0.732302 0.215353 5 6 0 -2.063658 1.281185 0.124397 6 6 0 -3.172992 0.450242 -0.051346 7 1 0 0.806108 -2.304573 -0.058862 8 1 0 -3.859567 -1.583919 -0.304097 9 1 0 -1.594117 -2.568446 -0.136529 10 6 0 0.746453 -1.266826 0.314959 11 6 0 0.425808 1.623603 0.338601 12 1 0 -2.200497 2.360317 0.186333 13 1 0 -4.169982 0.882354 -0.116690 14 1 0 0.866091 1.607541 1.352636 15 8 0 1.404977 1.203255 -0.624285 16 16 0 2.103302 -0.322097 -0.456591 17 8 0 3.128010 -0.320532 0.592572 18 1 0 0.225015 2.670865 0.035352 19 1 0 0.965398 -1.362929 1.407785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4188389 0.6890072 0.5680108 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 341.1366871453 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002117 -0.002257 -0.003368 Ang= -0.52 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) = -0.786530748405E-01 A.U. after 18 cycles NFock= 17 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 0.000216378 0.000522565 0.000061013 2 6 0.000546765 0.000511496 -0.000071185 3 6 -0.001922131 0.000188150 -0.000048186 4 6 0.001508359 -0.000613703 0.000055513 5 6 -0.000252535 -0.000829871 -0.000324101 6 6 0.000486800 0.000068571 -0.000060062 7 1 -0.000477345 -0.000905684 -0.001173146 8 1 -0.000090446 0.000290614 0.000084381 9 1 -0.000131842 0.000282434 0.000110585 10 6 -0.002533278 -0.002962936 0.005238954 11 6 0.000834529 -0.001360242 -0.002760654 12 1 0.000058992 -0.000032900 0.000023708 13 1 0.000135748 -0.000241860 0.000055415 14 1 -0.000146298 0.000447866 0.000200085 15 8 0.002356899 -0.001259865 0.003534956 16 16 0.001063724 0.004140112 -0.004153328 17 8 -0.001025453 0.001760857 -0.000661427 18 1 -0.000109811 0.000235786 0.000811852 19 1 -0.000519056 -0.000241390 -0.000924371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005238954 RMS 0.001485779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005797507 RMS 0.000875448 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 24 26 27 DE= -2.57D-04 DEPred=-2.17D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 1.4429D+00 1.9903D+00 Trust test= 1.18D+00 RLast= 6.63D-01 DXMaxT set to 1.44D+00 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 0 1 0 Eigenvalues --- 0.00071 0.00547 0.00859 0.01872 0.01960 Eigenvalues --- 0.02022 0.02089 0.02131 0.02154 0.02195 Eigenvalues --- 0.02301 0.05046 0.05716 0.07212 0.07413 Eigenvalues --- 0.08092 0.11223 0.11794 0.12161 0.12459 Eigenvalues --- 0.13953 0.15976 0.15994 0.16002 0.16063 Eigenvalues --- 0.18089 0.21997 0.22068 0.22784 0.23644 Eigenvalues --- 0.24567 0.27643 0.33645 0.33679 0.33688 Eigenvalues --- 0.33728 0.34782 0.37216 0.37522 0.37801 Eigenvalues --- 0.38638 0.39656 0.40198 0.41406 0.42580 Eigenvalues --- 0.44704 0.45973 0.48489 0.51372 0.59259 Eigenvalues --- 0.73075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-1.19415248D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.01393 0.16250 -0.17643 Iteration 1 RMS(Cart)= 0.00930401 RMS(Int)= 0.00018721 Iteration 2 RMS(Cart)= 0.00007934 RMS(Int)= 0.00017604 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63870 -0.00059 0.00006 -0.00134 -0.00124 2.63746 R2 2.64474 -0.00091 0.00003 -0.00030 -0.00020 2.64453 R3 2.05894 -0.00022 0.00006 -0.00026 -0.00020 2.05874 R4 2.65703 -0.00121 -0.00011 0.00001 -0.00014 2.65689 R5 2.05781 -0.00031 0.00012 -0.00021 -0.00008 2.05773 R6 2.66609 -0.00170 0.00081 -0.00065 0.00011 2.66620 R7 2.80451 -0.00058 -0.00029 0.00070 0.00038 2.80489 R8 2.64578 0.00005 -0.00034 0.00082 0.00044 2.64622 R9 2.84141 -0.00013 0.00026 -0.00081 -0.00048 2.84093 R10 2.64019 -0.00062 0.00011 -0.00157 -0.00142 2.63877 R11 2.05892 -0.00006 0.00002 -0.00001 0.00001 2.05893 R12 2.05709 -0.00014 0.00004 -0.00010 -0.00006 2.05704 R13 2.08746 0.00091 -0.00029 0.00116 0.00088 2.08834 R14 3.44783 0.00580 0.00084 0.01362 0.01436 3.46219 R15 2.11400 -0.00102 0.00074 -0.00215 -0.00142 2.11258 R16 2.08930 0.00021 -0.00026 0.00075 0.00049 2.08979 R17 2.71399 -0.00143 0.00011 -0.00451 -0.00430 2.70969 R18 2.09499 0.00000 0.00021 0.00139 0.00160 2.09658 R19 3.18601 -0.00355 0.00141 -0.00177 -0.00036 3.18565 R20 2.77138 -0.00057 -0.00018 -0.00157 -0.00175 2.76963 A1 2.09781 -0.00002 0.00006 -0.00019 -0.00012 2.09769 A2 2.09007 0.00023 -0.00001 0.00167 0.00165 2.09171 A3 2.09531 -0.00021 -0.00005 -0.00147 -0.00153 2.09378 A4 2.10163 -0.00017 -0.00005 0.00009 -0.00005 2.10158 A5 2.08837 0.00013 0.00026 0.00106 0.00136 2.08973 A6 2.09317 0.00004 -0.00020 -0.00115 -0.00131 2.09186 A7 2.07891 0.00071 -0.00008 0.00067 0.00066 2.07957 A8 2.09629 -0.00035 0.00159 -0.00216 -0.00021 2.09609 A9 2.10721 -0.00036 -0.00148 0.00166 -0.00027 2.10693 A10 2.09675 -0.00048 0.00009 -0.00144 -0.00130 2.09544 A11 2.08175 0.00042 -0.00106 0.00393 0.00251 2.08425 A12 2.10383 0.00006 0.00097 -0.00232 -0.00104 2.10279 A13 2.09860 0.00005 -0.00013 0.00083 0.00062 2.09922 A14 2.09422 -0.00006 0.00000 -0.00128 -0.00124 2.09298 A15 2.09036 0.00001 0.00013 0.00046 0.00062 2.09098 A16 2.09236 -0.00008 0.00015 0.00008 0.00025 2.09262 A17 2.09792 -0.00021 -0.00006 -0.00159 -0.00166 2.09626 A18 2.09286 0.00028 -0.00009 0.00152 0.00141 2.09428 A19 1.97095 -0.00053 0.00181 -0.00445 -0.00243 1.96852 A20 1.99679 -0.00066 -0.00061 0.00053 -0.00080 1.99600 A21 1.90612 -0.00004 0.00070 0.00350 0.00438 1.91050 A22 1.87882 0.00045 -0.00031 -0.00457 -0.00458 1.87424 A23 1.81246 0.00031 -0.00137 0.00480 0.00334 1.81580 A24 1.88814 0.00061 -0.00038 0.00076 0.00053 1.88866 A25 1.96668 0.00006 0.00010 -0.00087 -0.00085 1.96583 A26 1.89419 0.00038 -0.00013 0.00731 0.00694 1.90113 A27 1.97407 -0.00003 -0.00020 -0.00123 -0.00127 1.97280 A28 1.91682 0.00003 0.00034 0.00018 0.00056 1.91738 A29 1.91424 -0.00049 -0.00035 -0.00638 -0.00676 1.90748 A30 1.78910 0.00006 0.00028 0.00150 0.00188 1.79098 A31 2.07203 0.00125 0.00108 0.00692 0.00742 2.07946 A32 1.77471 -0.00096 0.00006 0.00143 0.00049 1.77520 A33 1.79020 0.00160 -0.00048 0.00702 0.00675 1.79695 A34 1.93864 -0.00174 0.00212 -0.00820 -0.00590 1.93274 D1 0.00143 0.00003 0.00007 0.00081 0.00089 0.00232 D2 3.13673 -0.00007 0.00049 0.00048 0.00097 3.13771 D3 -3.13879 0.00008 0.00006 0.00127 0.00134 -3.13745 D4 -0.00348 -0.00002 0.00047 0.00094 0.00142 -0.00207 D5 0.01609 -0.00001 -0.00057 -0.00158 -0.00215 0.01393 D6 -3.13419 0.00004 -0.00084 -0.00065 -0.00150 -3.13568 D7 -3.12689 -0.00006 -0.00056 -0.00204 -0.00260 -3.12948 D8 0.00603 0.00000 -0.00083 -0.00111 -0.00194 0.00409 D9 -0.02105 -0.00005 0.00084 0.00084 0.00166 -0.01940 D10 3.07860 -0.00007 0.00132 0.00551 0.00685 3.08545 D11 3.12685 0.00004 0.00042 0.00117 0.00157 3.12841 D12 -0.05669 0.00003 0.00090 0.00584 0.00676 -0.04992 D13 0.02340 0.00004 -0.00123 -0.00176 -0.00298 0.02042 D14 -3.07376 0.00001 -0.00134 -0.00620 -0.00752 -3.08128 D15 -3.07598 0.00006 -0.00181 -0.00637 -0.00821 -3.08420 D16 0.11004 0.00002 -0.00191 -0.01081 -0.01275 0.09729 D17 0.34043 0.00020 -0.01014 0.01883 0.00878 0.34921 D18 2.49770 -0.00016 -0.00954 0.00935 -0.00008 2.49763 D19 -1.66665 0.00015 -0.00991 0.01330 0.00333 -1.66332 D20 -2.84379 0.00021 -0.00961 0.02355 0.01409 -2.82970 D21 -0.68652 -0.00015 -0.00900 0.01408 0.00523 -0.68129 D22 1.43232 0.00016 -0.00938 0.01803 0.00863 1.44095 D23 -0.00618 -0.00001 0.00074 0.00101 0.00175 -0.00443 D24 3.14005 -0.00004 0.00087 0.00002 0.00090 3.14095 D25 3.09042 0.00003 0.00079 0.00567 0.00643 3.09684 D26 -0.04654 0.00000 0.00092 0.00468 0.00557 -0.04096 D27 -1.31551 -0.00010 0.00578 -0.00781 -0.00198 -1.31750 D28 0.81125 0.00025 0.00618 -0.00304 0.00306 0.81431 D29 2.78414 0.00054 0.00634 0.00255 0.00887 2.79301 D30 1.87070 -0.00012 0.00570 -0.01229 -0.00653 1.86416 D31 -2.28572 0.00023 0.00610 -0.00752 -0.00149 -2.28722 D32 -0.31284 0.00052 0.00626 -0.00193 0.00432 -0.30852 D33 -0.01368 0.00000 0.00017 0.00067 0.00083 -0.01285 D34 3.13657 -0.00005 0.00044 -0.00025 0.00019 3.13676 D35 3.12328 0.00003 0.00005 0.00165 0.00168 3.12497 D36 -0.00965 -0.00002 0.00031 0.00073 0.00104 -0.00862 D37 0.34920 0.00088 0.01376 0.00028 0.01403 0.36323 D38 2.35602 -0.00080 0.01591 -0.00574 0.01009 2.36611 D39 2.55514 0.00006 0.01548 -0.00885 0.00663 2.56177 D40 -1.72122 -0.00162 0.01763 -0.01486 0.00269 -1.71853 D41 -1.77950 0.00092 0.01356 -0.00514 0.00854 -1.77096 D42 0.22732 -0.00076 0.01571 -0.01116 0.00460 0.23192 D43 -1.13767 -0.00009 0.00164 0.01819 0.02013 -1.11754 D44 1.01928 0.00025 0.00190 0.02202 0.02401 1.04330 D45 3.05307 -0.00026 0.00178 0.01555 0.01747 3.07054 D46 0.54071 -0.00072 -0.01080 -0.01530 -0.02613 0.51458 D47 -1.35357 -0.00145 -0.01102 -0.02104 -0.03191 -1.38548 Item Value Threshold Converged? Maximum Force 0.005798 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.040019 0.001800 NO RMS Displacement 0.009324 0.001200 NO Predicted change in Energy=-1.146135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.279711 -1.379185 -0.205396 2 6 0 -4.889296 -1.359093 -0.085923 3 6 0 -4.207087 -0.141544 0.084082 4 6 0 -4.943842 1.061455 0.108623 5 6 0 -6.338766 1.032238 -0.010650 6 6 0 -7.007274 -0.184635 -0.159602 7 1 0 -2.252593 -1.064835 -0.065803 8 1 0 -6.799280 -2.328215 -0.332931 9 1 0 -4.330866 -2.293321 -0.118930 10 6 0 -2.736056 -0.133895 0.281843 11 6 0 -4.214553 2.372042 0.211498 12 1 0 -6.905487 1.962576 0.009196 13 1 0 -8.092122 -0.202339 -0.247392 14 1 0 -3.833775 2.568302 1.231024 15 8 0 -3.127237 2.373885 -0.723286 16 16 0 -1.872290 1.265890 -0.525089 17 8 0 -0.939698 1.717959 0.511233 18 1 0 -4.824467 3.235755 -0.124532 19 1 0 -2.507417 -0.101735 1.375669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395683 0.000000 3 C 2.431321 1.405965 0.000000 4 C 2.799978 2.428966 1.410891 0.000000 5 C 2.419994 2.797337 2.435322 1.400319 0.000000 6 C 1.399427 2.422935 2.811101 2.425374 1.396377 7 H 4.041780 2.653149 2.166791 3.434291 4.593209 8 H 1.089438 2.155980 3.416855 3.889406 3.407136 9 H 2.154325 1.088905 2.164874 3.417899 3.886222 10 C 3.787564 2.504557 1.484285 2.516582 3.798017 11 C 4.302369 3.803302 2.516824 1.503357 2.521251 12 H 3.406613 3.886845 3.422614 2.161008 1.089539 13 H 2.161380 3.409142 3.899624 3.411098 2.157425 14 H 4.860922 4.274683 2.966160 2.182343 3.190021 15 O 4.928675 4.176866 2.853997 2.390523 3.552716 16 S 5.150144 4.023149 2.793427 3.142899 4.502072 17 O 6.214628 5.042239 3.783654 4.077531 5.467404 18 H 4.839622 4.595468 3.439596 2.190021 2.676109 19 H 4.285073 3.064401 2.135102 2.982378 4.229304 6 7 8 9 10 6 C 0.000000 7 H 4.836378 0.000000 8 H 2.160611 4.726505 0.000000 9 H 3.407546 2.414792 2.477919 0.000000 10 C 4.294270 1.105100 4.658624 2.714251 0.000000 11 C 3.804418 3.967154 5.391625 4.678495 2.910433 12 H 2.156239 5.551601 4.305719 4.975716 4.674792 13 H 1.088538 5.905674 2.489599 4.305317 5.382585 14 H 4.425336 4.169123 5.934312 5.069995 3.067213 15 O 4.681715 3.608613 5.978798 4.857652 2.729884 16 S 5.348426 2.405796 6.101618 4.344829 1.832110 17 O 6.394166 3.130592 7.170693 5.290320 2.590151 18 H 4.057702 5.011293 5.907713 5.551067 3.985114 19 H 4.755275 1.752238 5.128023 3.218981 1.117929 11 12 13 14 15 11 C 0.000000 12 H 2.729416 0.000000 13 H 4.676918 2.482096 0.000000 14 H 1.105868 3.360831 5.291096 0.000000 15 O 1.433904 3.870514 5.613688 2.087181 0.000000 16 S 2.693015 5.109198 6.396806 2.937283 1.685772 17 O 3.352960 5.991871 7.444476 3.101106 2.596074 18 H 1.109464 2.443259 4.744803 1.806792 1.995473 19 H 3.223225 5.046944 5.816647 2.984836 3.304313 16 17 18 19 16 S 0.000000 17 O 1.465625 0.000000 18 H 3.571576 4.218925 0.000000 19 H 2.426245 2.552700 4.331069 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 -3.001119 -0.933641 -0.153051 2 6 0 -1.724953 -1.489996 -0.054055 3 6 0 -0.602673 -0.666187 0.142329 4 6 0 -0.780350 0.731618 0.214340 5 6 0 -2.064376 1.281501 0.115336 6 6 0 -3.173856 0.451976 -0.060193 7 1 0 0.800011 -2.304635 -0.064908 8 1 0 -3.864773 -1.580934 -0.301334 9 1 0 -1.599501 -2.569405 -0.123709 10 6 0 0.741995 -1.269609 0.317975 11 6 0 0.422972 1.623154 0.345731 12 1 0 -2.199002 2.361213 0.171846 13 1 0 -4.170389 0.884031 -0.132071 14 1 0 0.852158 1.611314 1.364850 15 8 0 1.413837 1.210150 -0.604898 16 16 0 2.103312 -0.321268 -0.459259 17 8 0 3.140709 -0.327027 0.576034 18 1 0 0.221113 2.671890 0.045208 19 1 0 0.965173 -1.371059 1.408692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4193863 0.6874016 0.5662987 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 340.9678114982 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000708 0.000041 0.000276 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) = -0.788163819609E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 -0.000071819 0.000262245 0.000067978 2 6 0.000967915 0.000372453 -0.000057099 3 6 -0.001168464 0.001185949 -0.000218238 4 6 0.001683282 -0.001126518 0.000082204 5 6 -0.000069841 -0.000223032 -0.000197345 6 6 0.000057223 -0.000150485 -0.000094013 7 1 -0.000488903 -0.000571074 -0.000875112 8 1 0.000006216 0.000139066 0.000033605 9 1 -0.000201523 0.000167770 0.000091381 10 6 -0.001150234 -0.001382841 0.004048455 11 6 0.000180157 -0.000837892 -0.001630268 12 1 -0.000041497 -0.000025829 -0.000002310 13 1 0.000066370 -0.000093650 0.000064167 14 1 0.000102972 0.000133516 0.000207524 15 8 0.002312074 -0.001498540 0.002221534 16 16 -0.000702244 0.002652600 -0.002765827 17 8 -0.000998044 0.001066290 -0.000300830 18 1 0.000146536 0.000013663 0.000490921 19 1 -0.000630175 -0.000083692 -0.001166727 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048455 RMS 0.001065480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003518948 RMS 0.000618718 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 27 28 DE= -1.63D-04 DEPred=-1.15D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 2.4266D+00 2.1275D-01 Trust test= 1.42D+00 RLast= 7.09D-02 DXMaxT set to 1.44D+00 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 0 1 0 Eigenvalues --- 0.00070 0.00572 0.00862 0.01871 0.01963 Eigenvalues --- 0.02021 0.02093 0.02136 0.02155 0.02197 Eigenvalues --- 0.02300 0.04239 0.05702 0.06872 0.07419 Eigenvalues --- 0.08174 0.11274 0.11751 0.12197 0.12379 Eigenvalues --- 0.14126 0.15938 0.15993 0.16001 0.16054 Eigenvalues --- 0.18014 0.21327 0.22004 0.22515 0.23035 Eigenvalues --- 0.24682 0.25055 0.31379 0.33661 0.33685 Eigenvalues --- 0.33691 0.33733 0.36674 0.37291 0.37855 Eigenvalues --- 0.38788 0.39979 0.40207 0.40724 0.42439 Eigenvalues --- 0.44533 0.46189 0.47468 0.48492 0.60038 Eigenvalues --- 0.66227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-7.91594158D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04132 -0.54289 -2.10818 1.60976 Iteration 1 RMS(Cart)= 0.00865251 RMS(Int)= 0.00077702 Iteration 2 RMS(Cart)= 0.00006294 RMS(Int)= 0.00077524 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63746 -0.00014 -0.00125 0.00054 -0.00085 2.63661 R2 2.64453 -0.00048 -0.00011 0.00057 0.00016 2.64469 R3 2.05874 -0.00013 -0.00046 0.00006 -0.00039 2.05835 R4 2.65689 -0.00089 -0.00112 0.00016 -0.00079 2.65610 R5 2.05773 -0.00025 -0.00085 0.00007 -0.00078 2.05695 R6 2.66620 -0.00200 -0.00416 -0.00017 -0.00404 2.66215 R7 2.80489 -0.00106 -0.00025 -0.00005 -0.00007 2.80482 R8 2.64622 0.00021 0.00179 -0.00035 0.00157 2.64779 R9 2.84093 -0.00035 -0.00150 0.00039 -0.00141 2.83953 R10 2.63877 -0.00013 -0.00154 0.00055 -0.00116 2.63761 R11 2.05893 0.00000 -0.00009 0.00010 0.00001 2.05894 R12 2.05704 -0.00007 -0.00015 0.00002 -0.00013 2.05691 R13 2.08834 0.00054 0.00160 0.00071 0.00231 2.09065 R14 3.46219 0.00272 0.01618 -0.00034 0.01634 3.47853 R15 2.11258 -0.00127 -0.00485 -0.00183 -0.00668 2.10590 R16 2.08979 0.00025 0.00087 0.00097 0.00183 2.09162 R17 2.70969 -0.00099 -0.00491 0.00056 -0.00488 2.70481 R18 2.09658 -0.00022 0.00109 -0.00049 0.00060 2.09719 R19 3.18565 -0.00352 -0.00849 0.00049 -0.00803 3.17762 R20 2.76963 -0.00052 -0.00173 0.00022 -0.00151 2.76812 A1 2.09769 -0.00009 -0.00010 0.00016 -0.00001 2.09768 A2 2.09171 0.00011 0.00209 -0.00065 0.00148 2.09319 A3 2.09378 -0.00002 -0.00199 0.00049 -0.00147 2.09231 A4 2.10158 -0.00013 -0.00105 -0.00041 -0.00104 2.10054 A5 2.08973 -0.00001 0.00132 -0.00045 0.00066 2.09039 A6 2.09186 0.00014 -0.00029 0.00086 0.00036 2.09222 A7 2.07957 0.00063 0.00256 0.00013 0.00233 2.08190 A8 2.09609 -0.00054 -0.00115 0.00034 -0.00245 2.09364 A9 2.10693 -0.00009 -0.00141 -0.00037 0.00023 2.10716 A10 2.09544 -0.00018 -0.00182 0.00067 -0.00131 2.09413 A11 2.08425 0.00013 0.00265 -0.00325 0.00097 2.08522 A12 2.10279 0.00005 -0.00080 0.00266 0.00045 2.10324 A13 2.09922 -0.00002 0.00032 -0.00044 0.00022 2.09944 A14 2.09298 0.00006 -0.00100 0.00055 -0.00062 2.09236 A15 2.09098 -0.00004 0.00069 -0.00011 0.00041 2.09139 A16 2.09262 -0.00021 -0.00008 0.00000 -0.00018 2.09244 A17 2.09626 0.00001 -0.00214 0.00053 -0.00156 2.09470 A18 2.09428 0.00020 0.00223 -0.00053 0.00175 2.09603 A19 1.96852 -0.00039 -0.00672 -0.00072 -0.00845 1.96007 A20 1.99600 -0.00061 -0.00710 -0.00206 -0.00594 1.99006 A21 1.91050 -0.00009 0.00393 0.00151 0.00457 1.91507 A22 1.87424 0.00034 -0.00109 -0.00089 -0.00354 1.87070 A23 1.81580 0.00030 0.00802 0.00157 0.01005 1.82585 A24 1.88866 0.00058 0.00473 0.00096 0.00508 1.89374 A25 1.96583 -0.00001 0.00040 -0.00146 -0.00078 1.96505 A26 1.90113 0.00018 0.00484 -0.00189 0.00377 1.90491 A27 1.97280 0.00011 0.00041 0.00221 0.00192 1.97472 A28 1.91738 0.00004 0.00017 0.00005 0.00007 1.91745 A29 1.90748 -0.00022 -0.00679 -0.00053 -0.00726 1.90022 A30 1.79098 -0.00010 0.00119 0.00188 0.00264 1.79362 A31 2.07946 0.00053 0.00702 -0.00423 0.00526 2.08471 A32 1.77520 -0.00031 -0.00477 0.00142 0.00097 1.77616 A33 1.79695 0.00062 0.00859 -0.00014 0.00754 1.80449 A34 1.93274 -0.00128 -0.01312 -0.00416 -0.01798 1.91476 D1 0.00232 0.00001 0.00107 0.00052 0.00153 0.00385 D2 3.13771 -0.00008 -0.00188 0.00108 -0.00085 3.13686 D3 -3.13745 0.00005 0.00184 -0.00022 0.00160 -3.13585 D4 -0.00207 -0.00005 -0.00111 0.00035 -0.00078 -0.00285 D5 0.01393 -0.00001 0.00122 -0.00258 -0.00137 0.01257 D6 -3.13568 0.00004 0.00348 -0.00277 0.00074 -3.13494 D7 -3.12948 -0.00005 0.00046 -0.00185 -0.00143 -3.13091 D8 0.00409 0.00001 0.00272 -0.00204 0.00068 0.00477 D9 -0.01940 -0.00003 -0.00424 0.00392 -0.00019 -0.01959 D10 3.08545 -0.00012 -0.00353 0.00702 0.00333 3.08878 D11 3.12841 0.00007 -0.00127 0.00336 0.00219 3.13060 D12 -0.04992 -0.00003 -0.00057 0.00646 0.00571 -0.04421 D13 0.02042 0.00002 0.00504 -0.00633 -0.00136 0.01906 D14 -3.08128 -0.00003 0.00427 -0.00868 -0.00456 -3.08584 D15 -3.08420 0.00013 0.00449 -0.00946 -0.00485 -3.08904 D16 0.09729 0.00007 0.00371 -0.01181 -0.00805 0.08924 D17 0.34921 0.00015 0.01221 -0.00103 0.01065 0.35986 D18 2.49763 -0.00020 -0.00058 -0.00447 -0.00551 2.49211 D19 -1.66332 0.00006 0.00357 -0.00351 0.00037 -1.66295 D20 -2.82970 0.00007 0.01293 0.00212 0.01426 -2.81544 D21 -0.68129 -0.00028 0.00013 -0.00131 -0.00190 -0.68319 D22 1.44095 -0.00002 0.00429 -0.00035 0.00398 1.44493 D23 -0.00443 -0.00001 -0.00277 0.00434 0.00157 -0.00286 D24 3.14095 -0.00003 -0.00420 0.00411 -0.00010 3.14085 D25 3.09684 0.00005 -0.00188 0.00658 0.00482 3.10166 D26 -0.04096 0.00003 -0.00330 0.00635 0.00315 -0.03781 D27 -1.31750 0.00013 -0.01512 0.01943 0.00419 -1.31331 D28 0.81431 0.00029 -0.01123 0.01718 0.00643 0.82074 D29 2.79301 0.00034 -0.00661 0.01955 0.01306 2.80607 D30 1.86416 0.00007 -0.01589 0.01712 0.00101 1.86517 D31 -2.28722 0.00024 -0.01200 0.01487 0.00325 -2.28397 D32 -0.30852 0.00029 -0.00738 0.01724 0.00988 -0.29864 D33 -0.01285 0.00001 -0.00039 0.00014 -0.00019 -0.01303 D34 3.13676 -0.00004 -0.00262 0.00033 -0.00228 3.13447 D35 3.12497 0.00003 0.00103 0.00037 0.00148 3.12644 D36 -0.00862 -0.00002 -0.00120 0.00056 -0.00062 -0.00924 D37 0.36323 0.00067 0.00747 0.00912 0.01647 0.37970 D38 2.36611 -0.00061 -0.00545 0.00508 -0.00009 2.36601 D39 2.56177 -0.00002 -0.00743 0.00600 -0.00144 2.56033 D40 -1.71853 -0.00130 -0.02036 0.00196 -0.01801 -1.73654 D41 -1.77096 0.00077 0.00363 0.00784 0.01083 -1.76013 D42 0.23192 -0.00052 -0.00930 0.00380 -0.00573 0.22618 D43 -1.11754 -0.00004 0.01899 -0.00523 0.01259 -1.10495 D44 1.04330 0.00009 0.02280 -0.00827 0.01418 1.05747 D45 3.07054 -0.00019 0.01572 -0.00789 0.00724 3.07778 D46 0.51458 -0.00056 -0.01562 -0.00680 -0.02243 0.49215 D47 -1.38548 -0.00066 -0.01854 -0.00586 -0.02509 -1.41058 Item Value Threshold Converged? Maximum Force 0.003519 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.041712 0.001800 NO RMS Displacement 0.008675 0.001200 NO Predicted change in Energy=-9.572896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.279298 -1.379505 -0.204703 2 6 0 -4.889751 -1.360150 -0.080355 3 6 0 -4.208738 -0.142355 0.089225 4 6 0 -4.942015 1.060357 0.108401 5 6 0 -6.337187 1.031972 -0.017717 6 6 0 -7.006020 -0.184093 -0.166045 7 1 0 -2.262281 -1.068993 -0.071896 8 1 0 -6.800542 -2.327612 -0.330478 9 1 0 -4.331683 -2.294316 -0.106924 10 6 0 -2.737856 -0.137152 0.287896 11 6 0 -4.212401 2.369454 0.216907 12 1 0 -6.902731 1.963112 -0.001974 13 1 0 -8.090508 -0.202943 -0.257096 14 1 0 -3.835469 2.562618 1.239503 15 8 0 -3.123841 2.378538 -0.712417 16 16 0 -1.875609 1.266011 -0.534327 17 8 0 -0.938368 1.734808 0.489159 18 1 0 -4.821941 3.237002 -0.110878 19 1 0 -2.505577 -0.105449 1.377352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395234 0.000000 3 C 2.429846 1.405546 0.000000 4 C 2.799873 2.428418 1.408752 0.000000 5 C 2.419408 2.796648 2.433265 1.401149 0.000000 6 C 1.399510 2.422611 2.809215 2.425715 1.395761 7 H 4.031189 2.643567 2.161784 3.427479 4.584959 8 H 1.089230 2.156308 3.415984 3.889097 3.405778 9 H 2.153983 1.088491 2.164377 3.416534 3.885125 10 C 3.785222 2.502396 1.484248 2.514869 3.796767 11 C 4.301687 3.802251 2.515055 1.502612 2.521631 12 H 3.406297 3.886168 3.420367 2.161379 1.089546 13 H 2.160446 3.408110 3.897660 3.412115 2.157881 14 H 4.857815 4.271024 2.962997 2.181885 3.190936 15 O 4.933313 4.182790 2.859114 2.391046 3.552667 16 S 5.147804 4.023415 2.795676 3.139784 4.497482 17 O 6.221409 5.051390 3.791966 4.077873 5.467921 18 H 4.841986 4.597753 3.440366 2.190955 2.677090 19 H 4.285685 3.063245 2.135741 2.984221 4.233342 6 7 8 9 10 6 C 0.000000 7 H 4.826486 0.000000 8 H 2.159615 4.716651 0.000000 9 H 3.407141 2.405217 2.479182 0.000000 10 C 4.292492 1.106322 4.656814 2.711001 0.000000 11 C 3.804150 3.963495 5.390782 4.676521 2.909020 12 H 2.155940 5.543675 4.304495 4.974636 4.673470 13 H 1.088468 5.895132 2.486689 4.304086 5.380728 14 H 4.424067 4.169327 5.930501 5.064475 3.065790 15 O 4.683686 3.610820 5.984301 4.864265 2.734649 16 S 5.344113 2.411556 6.100053 4.346367 1.840758 17 O 6.397489 3.151004 7.179146 5.301297 2.604400 18 H 4.059204 5.009488 5.909993 5.553004 3.985894 19 H 4.758387 1.757251 5.128490 3.213857 1.114394 11 12 13 14 15 11 C 0.000000 12 H 2.729634 0.000000 13 H 4.677779 2.483484 0.000000 14 H 1.106839 3.362851 5.290888 0.000000 15 O 1.431325 3.867470 5.615973 2.085736 0.000000 16 S 2.691196 5.103069 6.392156 2.944268 1.681521 17 O 3.346071 5.988904 7.447475 3.105074 2.575746 18 H 1.109784 2.442201 4.747435 1.803177 1.995584 19 H 3.222581 5.051382 5.819999 2.984326 3.304479 16 17 18 19 16 S 0.000000 17 O 1.464826 0.000000 18 H 3.570012 4.206991 0.000000 19 H 2.435628 2.575185 4.330399 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 -3.003354 -0.928392 -0.153768 2 6 0 -1.729728 -1.488128 -0.047696 3 6 0 -0.606774 -0.666059 0.149119 4 6 0 -0.778217 0.730702 0.214283 5 6 0 -2.060693 1.284597 0.106246 6 6 0 -3.171840 0.458378 -0.069441 7 1 0 0.783639 -2.307331 -0.066034 8 1 0 -3.869467 -1.572310 -0.300871 9 1 0 -1.607022 -2.567895 -0.109822 10 6 0 0.735087 -1.274680 0.327950 11 6 0 0.426696 1.617847 0.352139 12 1 0 -2.191458 2.365049 0.157563 13 1 0 -4.167402 0.891625 -0.146344 14 1 0 0.849682 1.604535 1.374879 15 8 0 1.422005 1.207607 -0.591128 16 16 0 2.099698 -0.325993 -0.463390 17 8 0 3.146806 -0.319573 0.560934 18 1 0 0.229633 2.669864 0.058801 19 1 0 0.959667 -1.377498 1.414627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4241208 0.6872279 0.5661416 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 340.9970719155 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 -0.000019 0.000821 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789456121802E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 -0.000130726 -0.000015315 -0.000012341 2 6 0.000276463 -0.000150482 0.000004471 3 6 0.000311936 0.000862835 -0.000099430 4 6 0.000217577 -0.000349283 0.000055769 5 6 0.000109306 0.000219794 -0.000053910 6 6 -0.000121180 -0.000123951 -0.000009822 7 1 -0.000093341 0.000145266 -0.000114997 8 1 0.000060897 -0.000042616 0.000004985 9 1 -0.000107881 -0.000039079 0.000016862 10 6 0.000193006 -0.000139357 0.000839168 11 6 -0.000653633 0.000028448 0.000132272 12 1 -0.000045984 -0.000017687 -0.000040326 13 1 0.000011513 0.000069670 0.000000418 14 1 0.000212027 -0.000164100 0.000047573 15 8 0.001212213 -0.000606534 -0.000032876 16 16 -0.001222136 0.000378326 -0.000455898 17 8 -0.000230695 0.000013275 0.000122199 18 1 0.000183384 -0.000184436 0.000088548 19 1 -0.000182748 0.000115223 -0.000492664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222136 RMS 0.000342894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290048 RMS 0.000188535 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -1.29D-04 DEPred=-9.57D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 2.4266D+00 1.9962D-01 Trust test= 1.35D+00 RLast= 6.65D-02 DXMaxT set to 1.44D+00 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 0 1 0 Eigenvalues --- 0.00070 0.00577 0.00862 0.01873 0.01960 Eigenvalues --- 0.02020 0.02085 0.02135 0.02156 0.02197 Eigenvalues --- 0.02299 0.04000 0.05710 0.06788 0.07399 Eigenvalues --- 0.08110 0.11039 0.11801 0.12209 0.12283 Eigenvalues --- 0.13877 0.15984 0.16000 0.16031 0.16047 Eigenvalues --- 0.17911 0.20115 0.22002 0.22457 0.23178 Eigenvalues --- 0.24651 0.26267 0.30494 0.33661 0.33685 Eigenvalues --- 0.33691 0.33733 0.36521 0.37301 0.37857 Eigenvalues --- 0.38891 0.40105 0.40545 0.40783 0.42460 Eigenvalues --- 0.44734 0.46314 0.47168 0.48497 0.59669 Eigenvalues --- 0.65115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.31870146D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81760 -1.81898 1.19400 0.18444 -0.37706 Iteration 1 RMS(Cart)= 0.03236554 RMS(Int)= 0.00094243 Iteration 2 RMS(Cart)= 0.00076628 RMS(Int)= 0.00073012 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00073012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 0.00012 0.00084 -0.00015 0.00082 2.63743 R2 2.64469 0.00007 0.00048 -0.00063 0.00015 2.64484 R3 2.05835 0.00001 0.00007 -0.00010 -0.00002 2.05832 R4 2.65610 0.00014 -0.00124 0.00066 -0.00074 2.65536 R5 2.05695 -0.00002 -0.00019 -0.00005 -0.00024 2.05671 R6 2.66215 -0.00046 -0.00087 0.00082 -0.00030 2.66186 R7 2.80482 -0.00044 -0.00190 0.00025 -0.00189 2.80294 R8 2.64779 0.00000 -0.00035 -0.00080 -0.00128 2.64650 R9 2.83953 -0.00025 0.00025 -0.00075 -0.00018 2.83935 R10 2.63761 0.00012 0.00096 -0.00034 0.00078 2.63839 R11 2.05894 0.00001 0.00007 -0.00021 -0.00015 2.05880 R12 2.05691 -0.00001 0.00010 -0.00022 -0.00011 2.05679 R13 2.09065 -0.00013 -0.00010 -0.00034 -0.00044 2.09021 R14 3.47853 -0.00036 0.00311 -0.00023 0.00229 3.48082 R15 2.10590 -0.00052 -0.00160 -0.00059 -0.00219 2.10371 R16 2.09162 0.00009 -0.00009 -0.00018 -0.00027 2.09135 R17 2.70481 0.00026 0.00072 0.00105 0.00237 2.70718 R18 2.09719 -0.00027 -0.00030 -0.00084 -0.00114 2.09605 R19 3.17762 -0.00129 -0.00193 -0.00355 -0.00545 3.17216 R20 2.76812 -0.00006 -0.00026 0.00002 -0.00025 2.76787 A1 2.09768 -0.00003 0.00038 0.00023 0.00067 2.09835 A2 2.09319 -0.00006 -0.00038 -0.00042 -0.00084 2.09236 A3 2.09231 0.00009 0.00001 0.00019 0.00017 2.09248 A4 2.10054 -0.00005 -0.00129 -0.00023 -0.00191 2.09863 A5 2.09039 -0.00009 0.00032 -0.00049 0.00002 2.09041 A6 2.09222 0.00014 0.00096 0.00073 0.00189 2.09411 A7 2.08190 0.00003 0.00135 -0.00049 0.00123 2.08313 A8 2.09364 -0.00016 0.00512 0.00044 0.00713 2.10077 A9 2.10716 0.00013 -0.00651 0.00010 -0.00834 2.09882 A10 2.09413 0.00014 0.00054 0.00036 0.00105 2.09518 A11 2.08522 -0.00016 -0.00648 -0.00003 -0.00796 2.07726 A12 2.10324 0.00002 0.00584 -0.00037 0.00677 2.11002 A13 2.09944 -0.00004 -0.00111 -0.00018 -0.00162 2.09782 A14 2.09236 0.00008 0.00081 0.00026 0.00123 2.09359 A15 2.09139 -0.00003 0.00030 -0.00008 0.00038 2.09177 A16 2.09244 -0.00006 0.00018 0.00034 0.00062 2.09306 A17 2.09470 0.00010 0.00003 0.00019 0.00017 2.09487 A18 2.09603 -0.00004 -0.00021 -0.00053 -0.00079 2.09524 A19 1.96007 0.00005 0.00262 0.00076 0.00426 1.96433 A20 1.99006 -0.00024 -0.00842 -0.00154 -0.01295 1.97710 A21 1.91507 0.00004 0.00234 0.00096 0.00409 1.91917 A22 1.87070 -0.00002 0.00125 -0.00012 0.00258 1.87328 A23 1.82585 0.00009 -0.00013 0.00043 -0.00012 1.82573 A24 1.89374 0.00011 0.00301 -0.00038 0.00316 1.89690 A25 1.96505 -0.00006 0.00098 -0.00049 0.00025 1.96530 A26 1.90491 0.00000 -0.00506 -0.00008 -0.00593 1.89897 A27 1.97472 0.00008 0.00239 0.00048 0.00354 1.97826 A28 1.91745 -0.00003 0.00091 -0.00144 -0.00028 1.91718 A29 1.90022 0.00008 -0.00070 0.00132 0.00058 1.90079 A30 1.79362 -0.00007 0.00136 0.00019 0.00186 1.79548 A31 2.08471 -0.00016 0.00155 0.00277 0.00234 2.08706 A32 1.77616 0.00030 -0.00082 0.00069 -0.00432 1.77184 A33 1.80449 -0.00034 -0.00234 -0.00134 -0.00288 1.80161 A34 1.91476 -0.00020 -0.00103 0.00111 0.00085 1.91561 D1 0.00385 -0.00001 0.00070 -0.00040 0.00035 0.00421 D2 3.13686 -0.00001 -0.00023 0.00065 0.00042 3.13728 D3 -3.13585 -0.00001 0.00034 -0.00035 0.00004 -3.13581 D4 -0.00285 -0.00001 -0.00059 0.00070 0.00010 -0.00275 D5 0.01257 -0.00001 -0.00065 -0.00022 -0.00083 0.01174 D6 -3.13494 -0.00001 -0.00037 -0.00067 -0.00106 -3.13600 D7 -3.13091 -0.00002 -0.00029 -0.00027 -0.00051 -3.13142 D8 0.00477 -0.00001 -0.00001 -0.00072 -0.00074 0.00403 D9 -0.01959 0.00003 0.00042 0.00129 0.00154 -0.01804 D10 3.08878 -0.00002 -0.00097 0.00289 0.00196 3.09074 D11 3.13060 0.00004 0.00135 0.00024 0.00149 3.13209 D12 -0.04421 -0.00001 -0.00004 0.00185 0.00191 -0.04231 D13 0.01906 -0.00003 -0.00157 -0.00154 -0.00296 0.01610 D14 -3.08584 -0.00005 0.00091 -0.00028 0.00089 -3.08495 D15 -3.08904 0.00002 -0.00051 -0.00317 -0.00368 -3.09272 D16 0.08924 0.00000 0.00197 -0.00191 0.00017 0.08941 D17 0.35986 0.00008 -0.04507 -0.00287 -0.04740 0.31246 D18 2.49211 -0.00008 -0.04759 -0.00361 -0.05053 2.44159 D19 -1.66295 -0.00008 -0.04773 -0.00446 -0.05243 -1.71538 D20 -2.81544 0.00003 -0.04626 -0.00125 -0.04680 -2.86224 D21 -0.68319 -0.00014 -0.04879 -0.00199 -0.04992 -0.73311 D22 1.44493 -0.00013 -0.04892 -0.00285 -0.05182 1.39311 D23 -0.00286 0.00001 0.00166 0.00093 0.00254 -0.00032 D24 3.14085 0.00002 0.00160 0.00145 0.00305 -3.13928 D25 3.10166 0.00003 -0.00115 -0.00034 -0.00170 3.09996 D26 -0.03781 0.00004 -0.00121 0.00018 -0.00119 -0.03900 D27 -1.31331 0.00019 0.02809 0.00235 0.03059 -1.28272 D28 0.82074 0.00011 0.02636 0.00013 0.02621 0.84695 D29 2.80607 0.00007 0.02630 0.00058 0.02680 2.83287 D30 1.86517 0.00016 0.03071 0.00361 0.03460 1.89977 D31 -2.28397 0.00009 0.02897 0.00138 0.03022 -2.25375 D32 -0.29864 0.00004 0.02892 0.00184 0.03082 -0.26783 D33 -0.01303 0.00001 -0.00052 -0.00005 -0.00062 -0.01365 D34 3.13447 0.00000 -0.00081 0.00040 -0.00039 3.13408 D35 3.12644 0.00000 -0.00045 -0.00057 -0.00113 3.12531 D36 -0.00924 -0.00001 -0.00074 -0.00012 -0.00090 -0.01014 D37 0.37970 0.00014 0.05968 0.00612 0.06571 0.44541 D38 2.36601 -0.00009 0.05749 0.00712 0.06417 2.43018 D39 2.56033 0.00003 0.05830 0.00596 0.06428 2.62461 D40 -1.73654 -0.00020 0.05611 0.00696 0.06274 -1.67380 D41 -1.76013 0.00017 0.06012 0.00622 0.06692 -1.69321 D42 0.22618 -0.00006 0.05793 0.00722 0.06538 0.29156 D43 -1.10495 0.00002 -0.00296 0.00489 0.00301 -1.10194 D44 1.05747 -0.00007 -0.00447 0.00327 -0.00081 1.05667 D45 3.07778 -0.00003 -0.00419 0.00427 0.00069 3.07847 D46 0.49215 -0.00020 -0.03787 -0.00743 -0.04540 0.44675 D47 -1.41058 0.00012 -0.03447 -0.00662 -0.04053 -1.45111 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.175278 0.001800 NO RMS Displacement 0.032497 0.001200 NO Predicted change in Energy=-1.438292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.277849 -1.380110 -0.219111 2 6 0 -4.889120 -1.360952 -0.081453 3 6 0 -4.212646 -0.142787 0.099974 4 6 0 -4.947392 1.058839 0.119437 5 6 0 -6.340459 1.031283 -0.021695 6 6 0 -7.006062 -0.185451 -0.182448 7 1 0 -2.259197 -1.067471 -0.003302 8 1 0 -6.796787 -2.328204 -0.354070 9 1 0 -4.330578 -2.294712 -0.107036 10 6 0 -2.744591 -0.124565 0.310951 11 6 0 -4.209799 2.362289 0.240004 12 1 0 -6.907058 1.961732 -0.008590 13 1 0 -8.089466 -0.204619 -0.284902 14 1 0 -3.812051 2.533320 1.258495 15 8 0 -3.137209 2.375429 -0.709552 16 16 0 -1.898642 1.250268 -0.576213 17 8 0 -0.908075 1.717302 0.396406 18 1 0 -4.816989 3.240396 -0.060878 19 1 0 -2.517846 -0.040681 1.397617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395667 0.000000 3 C 2.428547 1.405154 0.000000 4 C 2.798785 2.428815 1.408593 0.000000 5 C 2.420270 2.798704 2.433276 1.400469 0.000000 6 C 1.399589 2.423520 2.807980 2.424358 1.396176 7 H 4.036568 2.647401 2.163717 3.429672 4.589314 8 H 1.089217 2.156175 3.414672 3.887998 3.406590 9 H 2.154280 1.088362 2.165073 3.417317 3.887049 10 C 3.786987 2.506319 1.483250 2.507878 3.791689 11 C 4.300368 3.798333 2.508988 1.502518 2.525822 12 H 3.407071 3.888138 3.420620 2.161458 1.089469 13 H 2.160571 3.408917 3.896368 3.410637 2.157720 14 H 4.855761 4.256864 2.943501 2.181868 3.207468 15 O 4.920185 4.174236 2.855401 2.386922 3.541284 16 S 5.120924 4.000777 2.784322 3.132962 4.481650 17 O 6.229550 5.054969 3.803682 4.101996 5.491469 18 H 4.848528 4.601960 3.440499 2.192878 2.683781 19 H 4.306449 3.090906 2.136972 2.957259 4.216151 6 7 8 9 10 6 C 0.000000 7 H 4.831436 0.000000 8 H 2.159778 4.722521 0.000000 9 H 3.407768 2.409876 2.478776 0.000000 10 C 4.290371 1.106090 4.660318 2.720222 0.000000 11 C 3.806380 3.953138 5.389448 4.671475 2.887266 12 H 2.156484 5.547857 4.305237 4.976471 4.666998 13 H 1.088407 5.900496 2.487049 4.304575 5.378582 14 H 4.435058 4.119367 5.928189 5.044150 3.016896 15 O 4.669472 3.622603 5.970179 4.857713 2.728653 16 S 5.319970 2.414568 6.070143 4.324503 1.841971 17 O 6.414124 3.120939 7.183750 5.297475 2.602416 18 H 4.067339 5.010323 5.917336 5.556632 3.969389 19 H 4.760425 1.756067 5.158537 3.260465 1.113235 11 12 13 14 15 11 C 0.000000 12 H 2.738148 0.000000 13 H 4.681491 2.483448 0.000000 14 H 1.106697 3.392829 5.307982 0.000000 15 O 1.432578 3.856716 5.600163 2.086517 0.000000 16 S 2.691514 5.090443 6.366150 2.945082 1.678635 17 O 3.367767 6.017605 7.465276 3.137222 2.573969 18 H 1.109181 2.450736 4.756830 1.802943 1.997650 19 H 3.158645 5.025163 5.822431 2.884407 3.265174 16 17 18 19 16 S 0.000000 17 O 1.464695 0.000000 18 H 3.569724 4.220016 0.000000 19 H 2.438435 2.585400 4.263653 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 -2.993761 -0.936087 -0.170152 2 6 0 -1.720231 -1.491926 -0.039581 3 6 0 -0.604904 -0.663841 0.172028 4 6 0 -0.782388 0.732366 0.228962 5 6 0 -2.063296 1.282424 0.094708 6 6 0 -3.168255 0.450614 -0.096253 7 1 0 0.798182 -2.305036 0.032389 8 1 0 -3.854963 -1.583855 -0.328644 9 1 0 -1.593568 -2.571511 -0.094211 10 6 0 0.740117 -1.255090 0.375430 11 6 0 0.424049 1.614817 0.381778 12 1 0 -2.198585 2.362640 0.136817 13 1 0 -4.163552 0.880261 -0.193298 14 1 0 0.850363 1.579469 1.402457 15 8 0 1.413805 1.213191 -0.572873 16 16 0 2.081158 -0.324142 -0.477681 17 8 0 3.169821 -0.331485 0.502162 18 1 0 0.232303 2.672642 0.108789 19 1 0 0.974294 -1.301644 1.462760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4274015 0.6886256 0.5675723 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 341.1171095512 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000324 -0.000706 -0.000822 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) = -0.789567208978E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.000051515 0.000077610 -0.000008119 2 6 0.000072497 0.000020661 -0.000003286 3 6 0.000157606 -0.000039568 0.000219201 4 6 0.000008914 0.000189252 0.000034989 5 6 -0.000062978 0.000104943 -0.000049337 6 6 0.000002734 -0.000118230 -0.000012595 7 1 -0.000139111 0.000131648 -0.000058383 8 1 0.000007073 -0.000030728 0.000002069 9 1 -0.000013579 0.000021313 0.000019598 10 6 0.000404558 -0.000570757 0.000038679 11 6 -0.000538601 0.000080339 -0.000058384 12 1 -0.000015452 -0.000001974 0.000004751 13 1 -0.000023142 0.000019692 -0.000001703 14 1 0.000148760 -0.000041712 0.000033935 15 8 0.000071556 0.000577664 -0.000129459 16 16 -0.000096978 -0.000408106 0.000243210 17 8 -0.000040086 0.000116271 0.000005702 18 1 0.000133090 -0.000196551 -0.000050673 19 1 -0.000025346 0.000068233 -0.000230195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577664 RMS 0.000174709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322695 RMS 0.000093434 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 Swapping is turned off. Update second derivatives using D2CorX and points 24 27 28 29 30 DE= -1.11D-05 DEPred=-1.44D-05 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.4266D+00 6.7051D-01 Trust test= 7.72D-01 RLast= 2.24D-01 DXMaxT set to 1.44D+00 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 0 1 0 Eigenvalues --- 0.00113 0.00563 0.00882 0.01875 0.01967 Eigenvalues --- 0.02019 0.02092 0.02140 0.02156 0.02195 Eigenvalues --- 0.02299 0.03594 0.05767 0.06617 0.07357 Eigenvalues --- 0.07533 0.10660 0.11787 0.12196 0.12222 Eigenvalues --- 0.13566 0.15944 0.15993 0.16001 0.16041 Eigenvalues --- 0.18158 0.18994 0.21998 0.22474 0.23191 Eigenvalues --- 0.24563 0.26355 0.28100 0.33661 0.33685 Eigenvalues --- 0.33690 0.33732 0.36275 0.37251 0.37803 Eigenvalues --- 0.37874 0.39737 0.40210 0.40862 0.41952 Eigenvalues --- 0.44694 0.45566 0.47549 0.48492 0.57426 Eigenvalues --- 0.65715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.59327544D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77368 0.17325 0.18930 -0.31815 0.18192 Iteration 1 RMS(Cart)= 0.02368945 RMS(Int)= 0.00047855 Iteration 2 RMS(Cart)= 0.00042471 RMS(Int)= 0.00034757 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00034757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63743 0.00005 -0.00049 0.00008 -0.00047 2.63696 R2 2.64484 -0.00002 -0.00017 0.00012 -0.00019 2.64465 R3 2.05832 0.00002 -0.00008 0.00010 0.00002 2.05834 R4 2.65536 -0.00005 0.00076 -0.00013 0.00071 2.65606 R5 2.05671 -0.00003 -0.00002 -0.00001 -0.00003 2.05667 R6 2.66186 0.00032 -0.00061 0.00011 -0.00040 2.66146 R7 2.80294 0.00002 0.00143 -0.00036 0.00117 2.80411 R8 2.64650 0.00009 0.00079 0.00024 0.00109 2.64759 R9 2.83935 -0.00004 -0.00035 0.00007 -0.00044 2.83891 R10 2.63839 0.00007 -0.00059 0.00020 -0.00046 2.63793 R11 2.05880 0.00001 0.00001 0.00008 0.00009 2.05889 R12 2.05679 0.00002 -0.00005 0.00009 0.00004 2.05683 R13 2.09021 -0.00016 0.00066 -0.00041 0.00025 2.09045 R14 3.48082 -0.00009 -0.00203 0.00042 -0.00132 3.47950 R15 2.10371 -0.00022 -0.00031 -0.00019 -0.00050 2.10321 R16 2.09135 0.00008 0.00063 0.00021 0.00083 2.09219 R17 2.70718 0.00012 -0.00104 0.00035 -0.00097 2.70621 R18 2.09605 -0.00021 0.00005 -0.00032 -0.00027 2.09578 R19 3.17216 0.00032 0.00022 0.00071 0.00094 3.17310 R20 2.76787 0.00001 0.00034 0.00019 0.00054 2.76841 A1 2.09835 0.00005 -0.00033 0.00002 -0.00034 2.09801 A2 2.09236 -0.00005 0.00025 -0.00012 0.00015 2.09250 A3 2.09248 0.00000 0.00007 0.00010 0.00019 2.09267 A4 2.09863 0.00004 0.00090 0.00024 0.00133 2.09996 A5 2.09041 -0.00002 -0.00051 -0.00002 -0.00063 2.08979 A6 2.09411 -0.00002 -0.00039 -0.00022 -0.00070 2.09340 A7 2.08313 -0.00007 -0.00063 -0.00022 -0.00102 2.08211 A8 2.10077 -0.00007 -0.00545 -0.00029 -0.00648 2.09428 A9 2.09882 0.00014 0.00609 0.00053 0.00754 2.10636 A10 2.09518 0.00000 -0.00046 0.00015 -0.00038 2.09480 A11 2.07726 0.00005 0.00488 -0.00026 0.00532 2.08259 A12 2.11002 -0.00005 -0.00434 0.00011 -0.00486 2.10516 A13 2.09782 -0.00003 0.00088 -0.00003 0.00100 2.09882 A14 2.09359 0.00003 -0.00050 0.00006 -0.00052 2.09307 A15 2.09177 0.00000 -0.00038 -0.00002 -0.00048 2.09129 A16 2.09306 0.00001 -0.00039 -0.00014 -0.00058 2.09248 A17 2.09487 0.00002 0.00008 0.00017 0.00028 2.09516 A18 2.09524 -0.00002 0.00031 -0.00003 0.00030 2.09553 A19 1.96433 0.00007 -0.00444 0.00051 -0.00434 1.96000 A20 1.97710 -0.00021 0.00657 -0.00048 0.00750 1.98460 A21 1.91917 0.00002 -0.00224 0.00029 -0.00233 1.91684 A22 1.87328 0.00014 -0.00127 -0.00029 -0.00225 1.87103 A23 1.82573 0.00004 0.00227 0.00057 0.00302 1.82876 A24 1.89690 -0.00006 -0.00113 -0.00055 -0.00193 1.89497 A25 1.96530 -0.00004 -0.00076 -0.00020 -0.00084 1.96445 A26 1.89897 0.00002 0.00312 0.00011 0.00366 1.90264 A27 1.97826 0.00006 -0.00105 0.00033 -0.00104 1.97722 A28 1.91718 -0.00006 -0.00064 -0.00063 -0.00142 1.91575 A29 1.90079 0.00008 0.00020 0.00029 0.00052 1.90132 A30 1.79548 -0.00007 -0.00084 0.00008 -0.00090 1.79458 A31 2.08706 -0.00021 -0.00245 -0.00156 -0.00309 2.08397 A32 1.77184 0.00032 0.00238 0.00114 0.00554 1.77737 A33 1.80161 0.00000 0.00198 -0.00013 0.00148 1.80309 A34 1.91561 -0.00009 -0.00365 -0.00062 -0.00463 1.91098 D1 0.00421 0.00001 -0.00026 0.00046 0.00018 0.00438 D2 3.13728 -0.00001 -0.00037 0.00011 -0.00025 3.13702 D3 -3.13581 0.00001 -0.00019 0.00036 0.00014 -3.13567 D4 -0.00275 0.00000 -0.00030 0.00001 -0.00028 -0.00303 D5 0.01174 0.00000 0.00048 -0.00098 -0.00052 0.01122 D6 -3.13600 0.00000 0.00076 -0.00084 -0.00008 -3.13607 D7 -3.13142 0.00000 0.00041 -0.00088 -0.00049 -3.13191 D8 0.00403 0.00000 0.00069 -0.00074 -0.00004 0.00398 D9 -0.01804 -0.00001 -0.00061 0.00085 0.00033 -0.01771 D10 3.09074 0.00001 -0.00008 0.00171 0.00163 3.09237 D11 3.13209 0.00000 -0.00050 0.00121 0.00076 3.13285 D12 -0.04231 0.00003 0.00002 0.00207 0.00206 -0.04025 D13 0.01610 0.00002 0.00124 -0.00166 -0.00050 0.01560 D14 -3.08495 0.00004 -0.00095 -0.00179 -0.00287 -3.08783 D15 -3.09272 -0.00001 0.00098 -0.00250 -0.00154 -3.09427 D16 0.08941 0.00001 -0.00121 -0.00263 -0.00391 0.08550 D17 0.31246 0.00005 0.03739 0.00138 0.03849 0.35095 D18 2.44159 0.00013 0.03717 0.00101 0.03785 2.47943 D19 -1.71538 -0.00006 0.03857 0.00018 0.03885 -1.67653 D20 -2.86224 0.00008 0.03776 0.00223 0.03964 -2.82260 D21 -0.73311 0.00016 0.03754 0.00186 0.03900 -0.69411 D22 1.39311 -0.00004 0.03894 0.00103 0.04000 1.43311 D23 -0.00032 -0.00001 -0.00104 0.00116 0.00015 -0.00017 D24 -3.13928 0.00000 -0.00137 0.00103 -0.00034 -3.13963 D25 3.09996 -0.00003 0.00139 0.00128 0.00279 3.10275 D26 -0.03900 -0.00002 0.00106 0.00115 0.00230 -0.03671 D27 -1.28272 0.00009 -0.01895 0.00374 -0.01531 -1.29802 D28 0.84695 0.00001 -0.01808 0.00289 -0.01509 0.83186 D29 2.83287 -0.00003 -0.01778 0.00324 -0.01450 2.81837 D30 1.89977 0.00011 -0.02125 0.00361 -0.01780 1.88197 D31 -2.25375 0.00002 -0.02037 0.00276 -0.01758 -2.27133 D32 -0.26783 -0.00001 -0.02007 0.00311 -0.01700 -0.28482 D33 -0.01365 0.00000 0.00016 0.00016 0.00035 -0.01330 D34 3.13408 0.00000 -0.00011 0.00003 -0.00009 3.13399 D35 3.12531 -0.00001 0.00049 0.00030 0.00085 3.12616 D36 -0.01014 0.00000 0.00022 0.00016 0.00040 -0.00974 D37 0.44541 -0.00016 -0.04828 -0.00036 -0.04861 0.39680 D38 2.43018 -0.00015 -0.05073 -0.00067 -0.05119 2.37899 D39 2.62461 -0.00010 -0.05047 -0.00025 -0.05075 2.57386 D40 -1.67380 -0.00009 -0.05292 -0.00056 -0.05334 -1.72714 D41 -1.69321 -0.00001 -0.04901 0.00000 -0.04929 -1.74250 D42 0.29156 0.00000 -0.05145 -0.00032 -0.05187 0.23969 D43 -1.10194 0.00015 -0.00239 -0.00035 -0.00326 -1.10521 D44 1.05667 0.00008 -0.00169 -0.00093 -0.00282 1.05385 D45 3.07847 0.00011 -0.00216 -0.00082 -0.00329 3.07519 D46 0.44675 -0.00003 0.03318 -0.00058 0.03269 0.47944 D47 -1.45111 -0.00014 0.03113 -0.00074 0.03014 -1.42097 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.126310 0.001800 NO RMS Displacement 0.023685 0.001200 NO Predicted change in Energy=-9.574513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.278671 -1.379492 -0.207274 2 6 0 -4.889429 -1.360241 -0.077541 3 6 0 -4.209643 -0.142053 0.093968 4 6 0 -4.943344 1.059991 0.111854 5 6 0 -6.337746 1.032215 -0.021562 6 6 0 -7.005706 -0.184167 -0.172784 7 1 0 -2.263228 -1.069211 -0.058247 8 1 0 -6.798902 -2.327979 -0.334339 9 1 0 -4.332051 -2.294728 -0.101168 10 6 0 -2.739313 -0.134815 0.293846 11 6 0 -4.211467 2.367046 0.225119 12 1 0 -6.903560 1.963212 -0.009347 13 1 0 -8.089708 -0.202708 -0.269069 14 1 0 -3.824814 2.550147 1.246259 15 8 0 -3.128599 2.378132 -0.711941 16 16 0 -1.884641 1.262343 -0.547440 17 8 0 -0.935021 1.734465 0.463246 18 1 0 -4.819589 3.238886 -0.091182 19 1 0 -2.506384 -0.089738 1.381233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395419 0.000000 3 C 2.429584 1.405527 0.000000 4 C 2.799289 2.428230 1.408384 0.000000 5 C 2.419569 2.797249 2.433326 1.401045 0.000000 6 C 1.399490 2.422983 2.809075 2.425343 1.395932 7 H 4.030169 2.642348 2.161324 3.427164 4.584651 8 H 1.089226 2.156049 3.415550 3.888512 3.406083 9 H 2.153659 1.088345 2.164965 3.416606 3.885576 10 C 3.785155 2.502518 1.483871 2.513649 3.796071 11 C 4.300796 3.800514 2.512525 1.502287 2.522635 12 H 3.406366 3.886735 3.420527 2.161700 1.089518 13 H 2.160671 3.408570 3.897484 3.411615 2.157700 14 H 4.855537 4.263448 2.953609 2.181410 3.197861 15 O 4.929237 4.180720 2.858229 2.389442 3.547779 16 S 5.138337 4.015907 2.790944 3.135487 4.489950 17 O 6.221006 5.050445 3.792207 4.079833 5.469701 18 H 4.844772 4.599678 3.440503 2.191831 2.679374 19 H 4.291500 3.069382 2.135621 2.978586 4.231542 6 7 8 9 10 6 C 0.000000 7 H 4.825714 0.000000 8 H 2.159814 4.715194 0.000000 9 H 3.407056 2.404945 2.478070 0.000000 10 C 4.292119 1.106220 4.656699 2.712577 0.000000 11 C 3.804575 3.960277 5.389905 4.674735 2.903665 12 H 2.156011 5.543524 4.304753 4.975052 4.672750 13 H 1.088428 5.894331 2.487412 4.304037 5.380354 14 H 4.428119 4.152112 5.927867 5.054272 3.048675 15 O 4.678464 3.613911 5.980066 4.863842 2.734603 16 S 5.334611 2.412216 6.089811 4.340707 1.841271 17 O 6.398351 3.145900 7.178070 5.300261 2.603530 18 H 4.062396 5.009567 5.913273 5.555059 3.982167 19 H 4.761070 1.758009 5.136012 3.223748 1.112968 11 12 13 14 15 11 C 0.000000 12 H 2.732292 0.000000 13 H 4.678527 2.483065 0.000000 14 H 1.107138 3.376347 5.297523 0.000000 15 O 1.432064 3.862140 5.609766 2.085390 0.000000 16 S 2.689115 5.096107 6.381750 2.939399 1.679130 17 O 3.345439 5.991588 7.448387 3.103119 2.570439 18 H 1.109037 2.444786 4.750778 1.803521 1.996418 19 H 3.206197 5.048116 5.823209 2.953890 3.295287 16 17 18 19 16 S 0.000000 17 O 1.464979 0.000000 18 H 3.567746 4.202445 0.000000 19 H 2.436077 2.576742 4.312617 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 -3.000676 -0.928650 -0.157520 2 6 0 -1.727630 -1.488545 -0.043225 3 6 0 -0.605928 -0.665599 0.156908 4 6 0 -0.778028 0.730840 0.219240 5 6 0 -2.059287 1.285222 0.101067 6 6 0 -3.169511 0.458390 -0.078871 7 1 0 0.784466 -2.307918 -0.045365 8 1 0 -3.865804 -1.573343 -0.306980 9 1 0 -1.605669 -2.568478 -0.101251 10 6 0 0.735882 -1.272138 0.340021 11 6 0 0.427914 1.615056 0.363225 12 1 0 -2.190350 2.365824 0.147678 13 1 0 -4.164310 0.891905 -0.163218 14 1 0 0.853710 1.589468 1.384889 15 8 0 1.420586 1.208332 -0.585451 16 16 0 2.092695 -0.325986 -0.468761 17 8 0 3.150579 -0.320439 0.544655 18 1 0 0.234527 2.669789 0.080202 19 1 0 0.964559 -1.362062 1.425526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253617 0.6882502 0.5670130 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 341.0871514693 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000381 0.000478 0.000837 Ang= -0.12 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) = -0.789643722059E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 -0.000026435 -0.000048849 -0.000014639 2 6 -0.000027152 -0.000069127 0.000009237 3 6 0.000145771 0.000134754 -0.000054956 4 6 -0.000040517 -0.000023632 -0.000030091 5 6 0.000046188 0.000070215 -0.000005202 6 6 -0.000053396 -0.000006414 0.000011542 7 1 0.000010263 0.000111251 0.000043698 8 1 0.000006416 -0.000025784 0.000000236 9 1 0.000001229 -0.000030983 -0.000003207 10 6 0.000009465 0.000004490 0.000010878 11 6 -0.000252537 0.000065258 0.000266841 12 1 -0.000000889 0.000000156 -0.000006481 13 1 -0.000005570 0.000020628 -0.000009910 14 1 0.000050352 -0.000045356 -0.000002799 15 8 0.000221473 -0.000069377 -0.000218734 16 16 -0.000155561 0.000010063 -0.000072140 17 8 0.000014451 -0.000077739 0.000061958 18 1 0.000033168 -0.000059608 0.000002858 19 1 0.000023283 0.000040055 0.000010913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266841 RMS 0.000080950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253096 RMS 0.000046111 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 24 27 28 29 30 31 DE= -7.65D-06 DEPred=-9.57D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.4266D+00 5.0761D-01 Trust test= 7.99D-01 RLast= 1.69D-01 DXMaxT set to 1.44D+00 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 0 1 0 Eigenvalues --- 0.00122 0.00547 0.00778 0.01870 0.01961 Eigenvalues --- 0.02019 0.02094 0.02137 0.02156 0.02194 Eigenvalues --- 0.02301 0.04047 0.05767 0.06428 0.07054 Eigenvalues --- 0.07445 0.10892 0.11801 0.12205 0.12274 Eigenvalues --- 0.13621 0.15851 0.15989 0.16001 0.16048 Eigenvalues --- 0.17847 0.19580 0.21993 0.22513 0.22864 Eigenvalues --- 0.24041 0.24770 0.28635 0.33667 0.33686 Eigenvalues --- 0.33690 0.33725 0.36231 0.36712 0.37608 Eigenvalues --- 0.37809 0.39696 0.40242 0.40807 0.41951 Eigenvalues --- 0.44148 0.45573 0.47372 0.48492 0.57945 Eigenvalues --- 0.65392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-6.28431491D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08186 0.24613 -0.44774 0.21186 -0.09211 Iteration 1 RMS(Cart)= 0.00889396 RMS(Int)= 0.00004506 Iteration 2 RMS(Cart)= 0.00005712 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 0.00005 0.00022 0.00006 0.00027 2.63723 R2 2.64465 0.00007 0.00000 0.00006 0.00006 2.64471 R3 2.05834 0.00002 0.00002 0.00004 0.00007 2.05840 R4 2.65606 0.00013 -0.00010 -0.00005 -0.00015 2.65591 R5 2.05667 0.00003 0.00000 0.00002 0.00003 2.05670 R6 2.66146 -0.00002 0.00036 -0.00011 0.00025 2.66172 R7 2.80411 -0.00002 -0.00048 -0.00005 -0.00052 2.80359 R8 2.64759 -0.00002 -0.00048 0.00009 -0.00039 2.64720 R9 2.83891 -0.00004 0.00003 -0.00001 0.00001 2.83892 R10 2.63793 0.00006 0.00023 0.00009 0.00031 2.63824 R11 2.05889 0.00000 -0.00004 0.00001 -0.00003 2.05886 R12 2.05683 0.00001 -0.00002 0.00004 0.00002 2.05685 R13 2.09045 -0.00010 -0.00032 -0.00019 -0.00051 2.08995 R14 3.47950 -0.00013 0.00001 0.00022 0.00023 3.47973 R15 2.10321 0.00002 -0.00009 0.00003 -0.00006 2.10315 R16 2.09219 0.00001 -0.00019 0.00009 -0.00011 2.09208 R17 2.70621 0.00025 0.00089 0.00019 0.00107 2.70728 R18 2.09578 -0.00007 -0.00032 -0.00011 -0.00044 2.09534 R19 3.17310 -0.00010 -0.00078 0.00076 -0.00003 3.17307 R20 2.76841 0.00003 -0.00002 -0.00001 -0.00003 2.76838 A1 2.09801 -0.00002 0.00018 -0.00004 0.00014 2.09815 A2 2.09250 -0.00001 -0.00029 0.00005 -0.00024 2.09226 A3 2.09267 0.00003 0.00011 -0.00001 0.00010 2.09277 A4 2.09996 0.00000 -0.00040 0.00005 -0.00034 2.09962 A5 2.08979 -0.00002 0.00000 0.00008 0.00008 2.08987 A6 2.09340 0.00001 0.00040 -0.00013 0.00026 2.09367 A7 2.08211 -0.00003 0.00010 0.00003 0.00013 2.08223 A8 2.09428 0.00002 0.00208 0.00008 0.00215 2.09644 A9 2.10636 0.00001 -0.00217 -0.00011 -0.00227 2.10409 A10 2.09480 0.00005 0.00035 -0.00002 0.00033 2.09513 A11 2.08259 -0.00004 -0.00206 -0.00003 -0.00209 2.08049 A12 2.10516 -0.00001 0.00167 0.00006 0.00173 2.10689 A13 2.09882 0.00000 -0.00042 0.00003 -0.00039 2.09843 A14 2.09307 0.00000 0.00032 -0.00006 0.00026 2.09333 A15 2.09129 0.00000 0.00010 0.00004 0.00013 2.09142 A16 2.09248 -0.00001 0.00020 -0.00005 0.00015 2.09263 A17 2.09516 0.00002 0.00011 -0.00001 0.00011 2.09526 A18 2.09553 -0.00002 -0.00032 0.00005 -0.00026 2.09527 A19 1.96000 0.00003 0.00183 -0.00004 0.00179 1.96178 A20 1.98460 0.00002 -0.00300 -0.00014 -0.00311 1.98149 A21 1.91684 0.00003 0.00101 0.00016 0.00116 1.91800 A22 1.87103 -0.00007 0.00066 0.00001 0.00067 1.87171 A23 1.82876 0.00000 -0.00069 0.00015 -0.00053 1.82822 A24 1.89497 -0.00001 0.00032 -0.00014 0.00017 1.89514 A25 1.96445 0.00000 0.00003 0.00018 0.00021 1.96466 A26 1.90264 -0.00001 -0.00146 -0.00010 -0.00158 1.90106 A27 1.97722 0.00000 0.00073 -0.00005 0.00068 1.97790 A28 1.91575 -0.00001 -0.00016 -0.00004 -0.00020 1.91555 A29 1.90132 0.00003 0.00048 0.00011 0.00059 1.90191 A30 1.79458 -0.00001 0.00039 -0.00013 0.00027 1.79485 A31 2.08397 -0.00006 0.00057 -0.00056 0.00001 2.08397 A32 1.77737 0.00003 -0.00104 0.00004 -0.00098 1.77639 A33 1.80309 -0.00014 -0.00110 -0.00002 -0.00113 1.80196 A34 1.91098 0.00004 0.00151 -0.00043 0.00108 1.91206 D1 0.00438 -0.00001 0.00003 0.00000 0.00003 0.00441 D2 3.13702 0.00000 0.00031 -0.00007 0.00024 3.13727 D3 -3.13567 -0.00001 -0.00004 0.00006 0.00002 -3.13565 D4 -0.00303 0.00000 0.00023 -0.00001 0.00023 -0.00280 D5 0.01122 0.00000 -0.00035 0.00002 -0.00033 0.01089 D6 -3.13607 0.00000 -0.00058 0.00005 -0.00053 -3.13660 D7 -3.13191 0.00000 -0.00028 -0.00004 -0.00031 -3.13223 D8 0.00398 0.00000 -0.00051 -0.00001 -0.00052 0.00346 D9 -0.01771 0.00002 0.00071 -0.00005 0.00066 -0.01705 D10 3.09237 0.00000 0.00101 0.00006 0.00107 3.09345 D11 3.13285 0.00001 0.00043 0.00002 0.00045 3.13330 D12 -0.04025 -0.00001 0.00073 0.00013 0.00086 -0.03939 D13 0.01560 -0.00002 -0.00113 0.00007 -0.00105 0.01454 D14 -3.08783 -0.00003 -0.00009 -0.00018 -0.00027 -3.08810 D15 -3.09427 0.00000 -0.00151 -0.00004 -0.00155 -3.09582 D16 0.08550 -0.00002 -0.00047 -0.00030 -0.00077 0.08473 D17 0.35095 0.00001 -0.01286 -0.00041 -0.01327 0.33767 D18 2.47943 -0.00004 -0.01282 -0.00053 -0.01335 2.46608 D19 -1.67653 -0.00003 -0.01375 -0.00068 -0.01443 -1.69097 D20 -2.82260 -0.00001 -0.01251 -0.00030 -0.01281 -2.83541 D21 -0.69411 -0.00006 -0.01247 -0.00042 -0.01289 -0.70700 D22 1.43311 -0.00004 -0.01340 -0.00057 -0.01397 1.41914 D23 -0.00017 0.00000 0.00082 -0.00005 0.00077 0.00060 D24 -3.13963 0.00000 0.00107 -0.00027 0.00080 -3.13883 D25 3.10275 0.00002 -0.00031 0.00021 -0.00011 3.10264 D26 -0.03671 0.00002 -0.00007 -0.00002 -0.00008 -0.03679 D27 -1.29802 0.00005 0.00810 0.00100 0.00910 -1.28892 D28 0.83186 0.00003 0.00687 0.00100 0.00787 0.83973 D29 2.81837 0.00001 0.00686 0.00075 0.00760 2.82597 D30 1.88197 0.00003 0.00917 0.00075 0.00992 1.89189 D31 -2.27133 0.00001 0.00794 0.00074 0.00869 -2.26264 D32 -0.28482 -0.00001 0.00793 0.00050 0.00842 -0.27640 D33 -0.01330 0.00000 -0.00008 0.00000 -0.00007 -0.01337 D34 3.13399 0.00001 0.00016 -0.00002 0.00013 3.13412 D35 3.12616 0.00001 -0.00032 0.00022 -0.00010 3.12605 D36 -0.00974 0.00001 -0.00009 0.00020 0.00010 -0.00963 D37 0.39680 0.00003 0.01689 0.00056 0.01746 0.41426 D38 2.37899 0.00005 0.01780 0.00011 0.01791 2.39690 D39 2.57386 0.00003 0.01771 0.00043 0.01815 2.59201 D40 -1.72714 0.00004 0.01862 -0.00002 0.01860 -1.70854 D41 -1.74250 -0.00001 0.01740 0.00055 0.01795 -1.72455 D42 0.23969 0.00000 0.01831 0.00009 0.01840 0.25809 D43 -1.10521 -0.00001 0.00107 -0.00039 0.00067 -1.10453 D44 1.05385 -0.00003 0.00002 -0.00026 -0.00024 1.05361 D45 3.07519 0.00000 0.00070 -0.00022 0.00048 3.07567 D46 0.47944 -0.00004 -0.01194 -0.00027 -0.01221 0.46723 D47 -1.42097 0.00009 -0.01076 -0.00012 -0.01088 -1.43185 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.047298 0.001800 NO RMS Displacement 0.008904 0.001200 NO Predicted change in Energy=-2.835809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.278480 -1.379724 -0.211049 2 6 0 -4.889450 -1.360512 -0.077542 3 6 0 -4.210664 -0.142280 0.096934 4 6 0 -4.944906 1.059592 0.114762 5 6 0 -6.338693 1.032045 -0.022890 6 6 0 -7.005860 -0.184547 -0.177433 7 1 0 -2.261780 -1.068562 -0.039649 8 1 0 -6.798099 -2.328277 -0.340400 9 1 0 -4.331850 -2.294894 -0.100751 10 6 0 -2.741020 -0.131359 0.299627 11 6 0 -4.211030 2.365212 0.231682 12 1 0 -6.904720 1.962903 -0.011452 13 1 0 -8.089562 -0.203053 -0.277157 14 1 0 -3.818356 2.542012 1.251572 15 8 0 -3.132610 2.378064 -0.711328 16 16 0 -1.890796 1.258211 -0.558826 17 8 0 -0.926064 1.728652 0.438217 18 1 0 -4.818808 3.239661 -0.077181 19 1 0 -2.509067 -0.071840 1.386497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395564 0.000000 3 C 2.429400 1.405447 0.000000 4 C 2.799078 2.428366 1.408519 0.000000 5 C 2.419846 2.797788 2.433496 1.400838 0.000000 6 C 1.399521 2.423234 2.808947 2.425034 1.396098 7 H 4.032379 2.644110 2.162128 3.428126 4.586288 8 H 1.089261 2.156063 3.415357 3.888336 3.406410 9 H 2.153850 1.088359 2.165066 3.416849 3.886129 10 C 3.785872 2.503762 1.483596 2.511902 3.794835 11 C 4.300570 3.799591 2.511110 1.502294 2.523706 12 H 3.406636 3.887258 3.420743 2.161660 1.089503 13 H 2.160773 3.408853 3.897370 3.411266 2.157699 14 H 4.855047 4.259516 2.948307 2.181518 3.202554 15 O 4.926230 4.179129 2.857905 2.388558 3.544669 16 S 5.131415 4.010146 2.788043 3.133809 4.485774 17 O 6.223496 5.051472 3.795452 4.086974 5.476717 18 H 4.846367 4.600715 3.440593 2.192132 2.680777 19 H 4.297812 3.077387 2.136204 2.971660 4.227407 6 7 8 9 10 6 C 0.000000 7 H 4.827707 0.000000 8 H 2.159931 4.717576 0.000000 9 H 3.407312 2.406826 2.478090 0.000000 10 C 4.291768 1.105952 4.657894 2.715129 0.000000 11 C 3.805222 3.957777 5.389717 4.673510 2.898001 12 H 2.156228 5.545040 4.305091 4.975588 4.671092 13 H 1.088439 5.896487 2.487660 4.304337 5.380030 14 H 4.431293 4.138408 5.927306 5.048575 3.035417 15 O 4.674835 3.617834 5.976876 4.862871 2.733601 16 S 5.328310 2.412684 6.082124 4.335105 1.841393 17 O 6.403379 3.136383 7.179534 5.298942 2.602482 18 H 4.064289 5.010048 5.915134 5.555986 3.977808 19 H 4.762324 1.757412 5.144850 3.236729 1.112938 11 12 13 14 15 11 C 0.000000 12 H 2.734398 0.000000 13 H 4.679521 2.483107 0.000000 14 H 1.107080 3.384707 5.302414 0.000000 15 O 1.432629 3.858886 5.605537 2.085690 0.000000 16 S 2.689580 5.092706 6.374899 2.939587 1.679116 17 O 3.352442 6.000117 7.453788 3.112628 2.571388 18 H 1.108806 2.446520 4.752905 1.803664 1.996937 19 H 3.188965 5.041449 5.824679 2.926545 3.285073 16 17 18 19 16 S 0.000000 17 O 1.464963 0.000000 18 H 3.568106 4.207403 0.000000 19 H 2.436304 2.578159 4.294566 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 -2.998199 -0.930989 -0.161936 2 6 0 -1.725103 -1.489721 -0.040928 3 6 0 -0.605355 -0.665207 0.163092 4 6 0 -0.779311 0.731232 0.223282 5 6 0 -2.060160 1.284459 0.097930 6 6 0 -3.168717 0.456041 -0.086227 7 1 0 0.789336 -2.307300 -0.019027 8 1 0 -3.861979 -1.576849 -0.314377 9 1 0 -1.601882 -2.569630 -0.096942 10 6 0 0.737528 -1.266822 0.352253 11 6 0 0.426845 1.614411 0.371839 12 1 0 -2.192469 2.364994 0.142155 13 1 0 -4.163435 0.888615 -0.176305 14 1 0 0.853769 1.582308 1.392785 15 8 0 1.418216 1.210946 -0.580434 16 16 0 2.087835 -0.325099 -0.472705 17 8 0 3.157067 -0.324697 0.528724 18 1 0 0.234421 2.670624 0.094641 19 1 0 0.969444 -1.341597 1.438188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256537 0.6885582 0.5673145 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 341.1036247160 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000196 -0.000257 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) = -0.789677574815E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.000004422 0.000004458 0.000001796 2 6 -0.000011807 -0.000005535 -0.000000722 3 6 0.000001188 -0.000021746 -0.000011085 4 6 0.000004480 0.000022734 -0.000002379 5 6 0.000001071 0.000001982 0.000005260 6 6 0.000005818 -0.000002634 -0.000000612 7 1 -0.000012452 0.000015387 0.000002930 8 1 0.000002329 -0.000000797 -0.000001465 9 1 0.000001247 -0.000004854 -0.000000264 10 6 0.000024156 -0.000031989 0.000013809 11 6 -0.000100801 0.000026567 0.000067478 12 1 0.000001392 -0.000002413 -0.000000270 13 1 0.000002185 0.000003067 -0.000001646 14 1 0.000013242 -0.000007577 -0.000013532 15 8 0.000050061 0.000026395 -0.000036458 16 16 0.000004699 -0.000008885 -0.000020573 17 8 0.000002347 -0.000000367 0.000006366 18 1 0.000010574 -0.000020645 -0.000012764 19 1 0.000004691 0.000006854 0.000004130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100801 RMS 0.000021113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066042 RMS 0.000009704 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 24 27 28 29 30 31 32 DE= -3.39D-06 DEPred=-2.84D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 2.4266D+00 1.8534D-01 Trust test= 1.19D+00 RLast= 6.18D-02 DXMaxT set to 1.44D+00 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 0 1 0 Eigenvalues --- 0.00110 0.00559 0.00830 0.01873 0.01962 Eigenvalues --- 0.02020 0.02095 0.02139 0.02156 0.02196 Eigenvalues --- 0.02301 0.04041 0.05771 0.06103 0.07053 Eigenvalues --- 0.07474 0.10805 0.11754 0.12190 0.12253 Eigenvalues --- 0.13679 0.15833 0.15986 0.16001 0.16042 Eigenvalues --- 0.17422 0.19602 0.22000 0.22490 0.22857 Eigenvalues --- 0.24243 0.24637 0.28720 0.33661 0.33683 Eigenvalues --- 0.33688 0.33715 0.35781 0.36507 0.37676 Eigenvalues --- 0.37961 0.39714 0.40222 0.40792 0.41883 Eigenvalues --- 0.43680 0.45635 0.47237 0.48494 0.58247 Eigenvalues --- 0.64412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.79190783D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11143 -0.10498 -0.01573 0.01240 -0.00312 Iteration 1 RMS(Cart)= 0.00071790 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 0.00000 0.00002 -0.00001 0.00000 2.63724 R2 2.64471 0.00000 0.00000 -0.00002 -0.00002 2.64470 R3 2.05840 0.00000 0.00001 -0.00001 0.00000 2.05841 R4 2.65591 0.00001 -0.00001 0.00001 0.00001 2.65592 R5 2.05670 0.00000 0.00000 0.00001 0.00001 2.05671 R6 2.66172 0.00003 0.00002 0.00005 0.00006 2.66178 R7 2.80359 0.00002 -0.00003 0.00000 -0.00003 2.80356 R8 2.64720 -0.00001 -0.00002 -0.00001 -0.00003 2.64717 R9 2.83892 -0.00001 0.00000 -0.00002 -0.00002 2.83890 R10 2.63824 0.00000 0.00002 -0.00002 0.00000 2.63824 R11 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 R13 2.08995 -0.00002 -0.00004 -0.00005 -0.00009 2.08986 R14 3.47973 0.00002 0.00005 0.00001 0.00006 3.47979 R15 2.10315 0.00001 -0.00001 0.00000 -0.00001 2.10314 R16 2.09208 -0.00001 0.00000 -0.00003 -0.00003 2.09205 R17 2.70728 0.00007 0.00008 0.00012 0.00020 2.70747 R18 2.09534 -0.00002 -0.00004 -0.00005 -0.00008 2.09526 R19 3.17307 0.00002 0.00003 -0.00011 -0.00008 3.17299 R20 2.76838 0.00001 0.00000 0.00000 0.00000 2.76838 A1 2.09815 0.00000 0.00001 0.00000 0.00001 2.09816 A2 2.09226 0.00000 -0.00001 -0.00002 -0.00003 2.09224 A3 2.09277 0.00000 0.00001 0.00002 0.00002 2.09279 A4 2.09962 0.00000 -0.00002 -0.00001 -0.00002 2.09959 A5 2.08987 0.00000 0.00001 -0.00001 0.00000 2.08986 A6 2.09367 0.00000 0.00001 0.00002 0.00003 2.09370 A7 2.08223 -0.00001 0.00000 0.00001 0.00002 2.08225 A8 2.09644 0.00001 0.00012 0.00002 0.00015 2.09659 A9 2.10409 0.00000 -0.00013 -0.00004 -0.00017 2.10392 A10 2.09513 0.00000 0.00002 -0.00003 -0.00001 2.09512 A11 2.08049 0.00002 -0.00012 0.00015 0.00003 2.08052 A12 2.10689 -0.00001 0.00010 -0.00012 -0.00002 2.10687 A13 2.09843 0.00000 -0.00002 0.00002 -0.00001 2.09842 A14 2.09333 0.00000 0.00001 0.00000 0.00001 2.09334 A15 2.09142 0.00000 0.00001 -0.00001 0.00000 2.09142 A16 2.09263 0.00001 0.00001 0.00002 0.00002 2.09266 A17 2.09526 0.00000 0.00001 0.00001 0.00002 2.09528 A18 2.09527 -0.00001 -0.00001 -0.00003 -0.00004 2.09523 A19 1.96178 0.00000 0.00011 0.00000 0.00011 1.96190 A20 1.98149 -0.00001 -0.00020 -0.00014 -0.00034 1.98115 A21 1.91800 0.00001 0.00009 0.00004 0.00014 1.91814 A22 1.87171 0.00000 0.00003 0.00008 0.00010 1.87181 A23 1.82822 0.00000 -0.00001 0.00004 0.00003 1.82826 A24 1.89514 0.00000 -0.00001 -0.00001 -0.00001 1.89513 A25 1.96466 0.00000 0.00001 0.00005 0.00006 1.96472 A26 1.90106 -0.00001 -0.00009 0.00011 0.00003 1.90109 A27 1.97790 0.00000 0.00004 -0.00005 0.00000 1.97789 A28 1.91555 -0.00001 -0.00003 -0.00019 -0.00022 1.91533 A29 1.90191 0.00001 0.00004 0.00017 0.00021 1.90211 A30 1.79485 0.00000 0.00002 -0.00012 -0.00011 1.79474 A31 2.08397 -0.00001 -0.00002 0.00027 0.00024 2.08421 A32 1.77639 0.00001 -0.00003 0.00010 0.00006 1.77645 A33 1.80196 -0.00001 -0.00007 -0.00007 -0.00014 1.80182 A34 1.91206 0.00000 0.00003 0.00003 0.00006 1.91212 D1 0.00441 0.00000 0.00001 -0.00004 -0.00004 0.00437 D2 3.13727 0.00000 0.00002 -0.00001 0.00001 3.13728 D3 -3.13565 0.00000 0.00001 -0.00009 -0.00008 -3.13573 D4 -0.00280 0.00000 0.00002 -0.00005 -0.00003 -0.00283 D5 0.01089 0.00000 -0.00004 0.00001 -0.00003 0.01087 D6 -3.13660 0.00000 -0.00005 0.00000 -0.00005 -3.13665 D7 -3.13223 0.00000 -0.00004 0.00005 0.00001 -3.13221 D8 0.00346 0.00000 -0.00005 0.00004 -0.00001 0.00345 D9 -0.01705 0.00000 0.00006 -0.00001 0.00005 -0.01700 D10 3.09345 0.00000 0.00012 -0.00004 0.00008 3.09353 D11 3.13330 0.00000 0.00005 -0.00004 0.00000 3.13330 D12 -0.03939 0.00000 0.00011 -0.00008 0.00003 -0.03936 D13 0.01454 0.00000 -0.00010 0.00010 0.00000 0.01454 D14 -3.08810 0.00000 -0.00007 0.00017 0.00010 -3.08800 D15 -3.09582 0.00000 -0.00016 0.00013 -0.00003 -3.09585 D16 0.08473 0.00000 -0.00014 0.00020 0.00006 0.08479 D17 0.33767 0.00000 -0.00076 -0.00031 -0.00106 0.33661 D18 2.46608 0.00000 -0.00079 -0.00031 -0.00110 2.46498 D19 -1.69097 -0.00001 -0.00087 -0.00039 -0.00126 -1.69223 D20 -2.83541 0.00000 -0.00069 -0.00034 -0.00103 -2.83644 D21 -0.70700 0.00000 -0.00073 -0.00035 -0.00107 -0.70807 D22 1.41914 -0.00001 -0.00081 -0.00042 -0.00123 1.41791 D23 0.00060 0.00000 0.00007 -0.00013 -0.00007 0.00053 D24 -3.13883 0.00000 0.00006 -0.00003 0.00003 -3.13880 D25 3.10264 0.00000 0.00004 -0.00020 -0.00016 3.10248 D26 -0.03679 0.00000 0.00003 -0.00010 -0.00007 -0.03686 D27 -1.28892 0.00001 0.00064 -0.00029 0.00035 -1.28857 D28 0.83973 0.00000 0.00056 -0.00042 0.00014 0.83987 D29 2.82597 -0.00001 0.00055 -0.00052 0.00002 2.82599 D30 1.89189 0.00001 0.00067 -0.00022 0.00045 1.89234 D31 -2.26264 0.00000 0.00058 -0.00035 0.00024 -2.26241 D32 -0.27640 -0.00001 0.00057 -0.00045 0.00012 -0.27628 D33 -0.01337 0.00000 0.00000 0.00008 0.00008 -0.01329 D34 3.13412 0.00000 0.00001 0.00009 0.00010 3.13422 D35 3.12605 0.00000 0.00001 -0.00002 -0.00001 3.12604 D36 -0.00963 0.00000 0.00002 -0.00001 0.00001 -0.00962 D37 0.41426 0.00000 0.00107 0.00062 0.00170 0.41596 D38 2.39690 0.00000 0.00107 0.00067 0.00174 2.39864 D39 2.59201 0.00000 0.00109 0.00059 0.00168 2.59369 D40 -1.70854 0.00000 0.00109 0.00064 0.00173 -1.70681 D41 -1.72455 0.00000 0.00109 0.00067 0.00176 -1.72279 D42 0.25809 0.00000 0.00109 0.00072 0.00181 0.25990 D43 -1.10453 0.00001 0.00007 0.00085 0.00092 -1.10361 D44 1.05361 0.00000 0.00001 0.00087 0.00088 1.05448 D45 3.07567 0.00001 0.00005 0.00092 0.00097 3.07664 D46 0.46723 -0.00001 -0.00080 -0.00085 -0.00165 0.46558 D47 -1.43185 0.00000 -0.00072 -0.00083 -0.00155 -1.43340 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004088 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-3.939673D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.278443 -1.379737 -0.211392 2 6 0 -4.889440 -1.360552 -0.077577 3 6 0 -4.210713 -0.142327 0.097198 4 6 0 -4.944986 1.059565 0.115074 5 6 0 -6.338731 1.032007 -0.022829 6 6 0 -7.005829 -0.184575 -0.177746 7 1 0 -2.261703 -1.068587 -0.038153 8 1 0 -6.798006 -2.328281 -0.341047 9 1 0 -4.331838 -2.294937 -0.100822 10 6 0 -2.741120 -0.131172 0.300133 11 6 0 -4.211179 2.365193 0.232189 12 1 0 -6.904785 1.962842 -0.011382 13 1 0 -8.089502 -0.203046 -0.277757 14 1 0 -3.818280 2.541804 1.252007 15 8 0 -3.132694 2.378291 -0.710902 16 16 0 -1.891326 1.257827 -0.559737 17 8 0 -0.925088 1.727829 0.436054 18 1 0 -4.818948 3.239612 -0.076616 19 1 0 -2.509209 -0.070450 1.386939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395566 0.000000 3 C 2.429387 1.405450 0.000000 4 C 2.799086 2.428408 1.408552 0.000000 5 C 2.419856 2.797817 2.433501 1.400822 0.000000 6 C 1.399512 2.423233 2.808924 2.425016 1.396099 7 H 4.032496 2.644201 2.162156 3.428194 4.586381 8 H 1.089261 2.156047 3.415339 3.888345 3.406425 9 H 2.153854 1.088364 2.165090 3.416906 3.886162 10 C 3.785925 2.503860 1.483580 2.511798 3.794746 11 C 4.300564 3.799627 2.511150 1.502282 2.523667 12 H 3.406633 3.887280 3.420753 2.161646 1.089497 13 H 2.160774 3.408855 3.897344 3.411230 2.157671 14 H 4.855144 4.259526 2.948244 2.181539 3.202712 15 O 4.926258 4.179258 2.858087 2.388656 3.544658 16 S 5.130778 4.009623 2.787750 3.133611 4.485385 17 O 6.223710 5.051534 3.795739 4.087687 5.477433 18 H 4.846306 4.600704 3.440592 2.192085 2.680700 19 H 4.298375 3.078095 2.136285 2.971125 4.227067 6 7 8 9 10 6 C 0.000000 7 H 4.827804 0.000000 8 H 2.159938 4.717692 0.000000 9 H 3.407311 2.406932 2.478064 0.000000 10 C 4.291732 1.105905 4.657974 2.715332 0.000000 11 C 3.805185 3.957826 5.389709 4.673571 2.897849 12 H 2.156221 5.545132 4.305092 4.975615 4.670979 13 H 1.088435 5.896594 2.487688 4.304341 5.379992 14 H 4.431456 4.137919 5.927420 5.048560 3.034986 15 O 4.674795 3.618312 5.976882 4.863045 2.733666 16 S 5.327718 2.412764 6.081406 4.334609 1.841425 17 O 6.403862 3.135499 7.179629 5.298757 2.602370 18 H 4.064202 5.010146 5.915068 5.555997 3.977625 19 H 4.762442 1.757392 5.145631 3.237863 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734361 0.000000 13 H 4.679454 2.483059 0.000000 14 H 1.107063 3.384946 5.302614 0.000000 15 O 1.432732 3.858834 5.605432 2.085612 0.000000 16 S 2.689819 5.092398 6.374250 2.940097 1.679073 17 O 3.353534 6.001017 7.454303 3.114305 2.571407 18 H 1.108762 2.446449 4.752776 1.803749 1.996910 19 H 3.187868 5.040900 5.824815 2.925021 3.284205 16 17 18 19 16 S 0.000000 17 O 1.464963 0.000000 18 H 3.568173 4.208381 0.000000 19 H 2.436318 2.578260 4.293414 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 -2.997974 -0.931238 -0.162347 2 6 0 -1.724879 -1.489851 -0.040755 3 6 0 -0.605299 -0.665190 0.163607 4 6 0 -0.779418 0.731270 0.223608 5 6 0 -2.060267 1.284336 0.097729 6 6 0 -3.168649 0.455775 -0.086844 7 1 0 0.789696 -2.307247 -0.016823 8 1 0 -3.861613 -1.577208 -0.315124 9 1 0 -1.601546 -2.569760 -0.096624 10 6 0 0.737662 -1.266421 0.353310 11 6 0 0.426570 1.614618 0.372408 12 1 0 -2.192720 2.364854 0.141778 13 1 0 -4.163353 0.888270 -0.177423 14 1 0 0.853471 1.582449 1.393344 15 8 0 1.418283 1.211304 -0.579729 16 16 0 2.087381 -0.324993 -0.473017 17 8 0 3.157659 -0.325318 0.527294 18 1 0 0.234081 2.670738 0.095079 19 1 0 0.969881 -1.339894 1.439263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255137 0.6885839 0.5673211 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 341.1021231499 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000012 -0.000024 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) = -0.789677994340E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 -0.000003319 0.000000407 -0.000000616 2 6 0.000001534 0.000007917 -0.000000563 3 6 -0.000014552 -0.000015045 0.000000673 4 6 0.000017536 0.000005951 -0.000006943 5 6 -0.000003019 0.000000985 -0.000002267 6 6 -0.000001208 -0.000002798 0.000001244 7 1 -0.000004308 0.000001341 -0.000000608 8 1 -0.000000406 -0.000000252 -0.000000182 9 1 0.000002163 -0.000000243 0.000001224 10 6 0.000002607 -0.000009689 0.000003203 11 6 -0.000024144 0.000002169 0.000034982 12 1 -0.000001300 0.000000814 0.000001637 13 1 -0.000001130 -0.000000113 -0.000000372 14 1 0.000002321 -0.000004033 -0.000006569 15 8 -0.000007039 0.000023093 -0.000019073 16 16 0.000027848 -0.000012972 0.000000970 17 8 0.000002360 0.000004859 -0.000001245 18 1 0.000001886 -0.000003348 -0.000008065 19 1 0.000002168 0.000000956 0.000002570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034982 RMS 0.000009335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027697 RMS 0.000004598 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 24 27 28 29 30 31 32 33 DE= -4.20D-08 DEPred=-3.94D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.87D-03 DXMaxT set to 1.44D+00 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 0 1 0 Eigenvalues --- 0.00112 0.00583 0.00810 0.01884 0.01954 Eigenvalues --- 0.02020 0.02094 0.02155 0.02160 0.02195 Eigenvalues --- 0.02296 0.04009 0.05541 0.06019 0.07033 Eigenvalues --- 0.07342 0.10512 0.11768 0.12200 0.12261 Eigenvalues --- 0.14025 0.15833 0.15983 0.16002 0.16042 Eigenvalues --- 0.17200 0.19681 0.21997 0.22363 0.22921 Eigenvalues --- 0.24399 0.24592 0.28744 0.33639 0.33682 Eigenvalues --- 0.33690 0.33718 0.35111 0.36443 0.37380 Eigenvalues --- 0.37776 0.39669 0.40458 0.40764 0.41554 Eigenvalues --- 0.42999 0.45465 0.47326 0.48511 0.55376 Eigenvalues --- 0.63942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.22455763D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00298 0.05222 -0.04881 -0.01697 0.01059 Iteration 1 RMS(Cart)= 0.00007336 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R2 2.64470 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65592 -0.00001 0.00000 -0.00001 -0.00001 2.65590 R5 2.05671 0.00000 0.00000 0.00000 0.00001 2.05672 R6 2.66178 0.00000 0.00001 -0.00001 0.00000 2.66178 R7 2.80356 0.00001 0.00000 0.00002 0.00002 2.80358 R8 2.64717 0.00001 0.00000 0.00002 0.00001 2.64718 R9 2.83890 0.00000 0.00000 -0.00002 -0.00002 2.83889 R10 2.63824 0.00000 0.00001 0.00000 0.00000 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08986 0.00000 -0.00002 0.00000 -0.00002 2.08983 R14 3.47979 0.00002 -0.00002 0.00007 0.00005 3.47984 R15 2.10314 0.00000 0.00002 -0.00001 0.00001 2.10315 R16 2.09205 -0.00001 0.00000 -0.00002 -0.00001 2.09203 R17 2.70747 0.00002 0.00003 0.00003 0.00006 2.70753 R18 2.09526 0.00000 -0.00001 0.00000 -0.00001 2.09525 R19 3.17299 0.00003 0.00006 0.00008 0.00014 3.17313 R20 2.76838 0.00000 0.00000 -0.00001 0.00000 2.76838 A1 2.09816 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09224 0.00000 0.00000 0.00001 0.00000 2.09224 A3 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A4 2.09959 0.00000 0.00001 0.00000 0.00001 2.09960 A5 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A6 2.09370 0.00000 -0.00001 -0.00001 -0.00002 2.09368 A7 2.08225 0.00000 -0.00001 0.00001 0.00000 2.08225 A8 2.09659 0.00000 0.00000 0.00002 0.00003 2.09662 A9 2.10392 0.00000 0.00001 -0.00004 -0.00003 2.10390 A10 2.09512 0.00000 0.00000 -0.00001 -0.00001 2.09511 A11 2.08052 0.00001 0.00000 0.00001 0.00002 2.08054 A12 2.10687 -0.00001 -0.00001 0.00000 -0.00001 2.10686 A13 2.09842 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00001 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00001 0.00000 2.09523 A19 1.96190 0.00000 0.00003 -0.00004 -0.00001 1.96188 A20 1.98115 0.00000 0.00001 -0.00002 -0.00001 1.98114 A21 1.91814 0.00000 0.00001 0.00003 0.00003 1.91817 A22 1.87181 0.00000 0.00000 0.00000 0.00000 1.87181 A23 1.82826 0.00000 -0.00001 0.00003 0.00003 1.82828 A24 1.89513 0.00000 -0.00004 0.00001 -0.00003 1.89510 A25 1.96472 0.00000 0.00000 0.00003 0.00003 1.96475 A26 1.90109 0.00000 0.00000 -0.00003 -0.00003 1.90106 A27 1.97789 0.00000 -0.00001 0.00000 -0.00001 1.97789 A28 1.91533 0.00000 -0.00002 -0.00001 -0.00002 1.91531 A29 1.90211 0.00000 0.00003 0.00004 0.00007 1.90219 A30 1.79474 0.00000 -0.00001 -0.00004 -0.00005 1.79469 A31 2.08421 0.00000 -0.00004 -0.00004 -0.00009 2.08413 A32 1.77645 0.00000 0.00003 -0.00002 0.00000 1.77646 A33 1.80182 0.00001 -0.00002 0.00006 0.00004 1.80186 A34 1.91212 0.00000 0.00002 -0.00009 -0.00007 1.91205 D1 0.00437 0.00000 0.00000 0.00000 -0.00001 0.00437 D2 3.13728 0.00000 0.00001 -0.00003 -0.00002 3.13725 D3 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D4 -0.00283 0.00000 0.00001 -0.00002 -0.00001 -0.00285 D5 0.01087 0.00000 -0.00001 0.00001 0.00000 0.01087 D6 -3.13665 0.00000 -0.00002 0.00001 0.00000 -3.13666 D7 -3.13221 0.00000 -0.00001 0.00001 -0.00001 -3.13222 D8 0.00345 0.00000 -0.00002 0.00001 -0.00001 0.00344 D9 -0.01700 0.00000 0.00002 -0.00002 0.00001 -0.01699 D10 3.09353 0.00000 0.00005 0.00000 0.00005 3.09357 D11 3.13330 0.00000 0.00001 0.00001 0.00002 3.13333 D12 -0.03936 0.00000 0.00004 0.00002 0.00006 -0.03929 D13 0.01454 0.00000 -0.00003 0.00003 0.00000 0.01454 D14 -3.08800 0.00000 -0.00004 -0.00002 -0.00006 -3.08806 D15 -3.09585 0.00000 -0.00006 0.00002 -0.00004 -3.09589 D16 0.08479 0.00000 -0.00007 -0.00003 -0.00010 0.08469 D17 0.33661 0.00000 0.00001 -0.00005 -0.00004 0.33657 D18 2.46498 0.00000 0.00004 -0.00010 -0.00006 2.46491 D19 -1.69223 0.00000 0.00000 -0.00009 -0.00009 -1.69231 D20 -2.83644 0.00000 0.00004 -0.00004 0.00000 -2.83644 D21 -0.70807 0.00000 0.00006 -0.00009 -0.00002 -0.70809 D22 1.41791 0.00000 0.00003 -0.00008 -0.00005 1.41786 D23 0.00053 0.00000 0.00002 -0.00002 0.00000 0.00053 D24 -3.13880 0.00000 0.00001 -0.00005 -0.00004 -3.13885 D25 3.10248 0.00000 0.00003 0.00003 0.00006 3.10253 D26 -0.03686 0.00000 0.00002 0.00000 0.00002 -0.03684 D27 -1.28857 0.00000 0.00008 0.00014 0.00022 -1.28835 D28 0.83987 0.00000 0.00006 0.00013 0.00019 0.84005 D29 2.82599 0.00000 0.00004 0.00006 0.00010 2.82610 D30 1.89234 0.00000 0.00007 0.00009 0.00016 1.89250 D31 -2.26241 0.00000 0.00005 0.00008 0.00013 -2.26228 D32 -0.27628 0.00000 0.00003 0.00001 0.00004 -0.27624 D33 -0.01329 0.00000 0.00000 0.00000 0.00000 -0.01329 D34 3.13422 0.00000 0.00001 0.00000 0.00001 3.13423 D35 3.12604 0.00000 0.00001 0.00003 0.00004 3.12608 D36 -0.00962 0.00000 0.00002 0.00003 0.00005 -0.00958 D37 0.41596 0.00000 -0.00004 0.00011 0.00007 0.41604 D38 2.39864 0.00000 -0.00001 0.00003 0.00002 2.39866 D39 2.59369 0.00000 0.00000 0.00005 0.00005 2.59374 D40 -1.70681 0.00000 0.00003 -0.00004 -0.00001 -1.70682 D41 -1.72279 0.00000 -0.00003 0.00009 0.00006 -1.72272 D42 0.25990 0.00000 0.00000 0.00001 0.00000 0.25990 D43 -1.10361 0.00000 -0.00001 -0.00005 -0.00006 -1.10368 D44 1.05448 0.00000 -0.00002 -0.00004 -0.00006 1.05442 D45 3.07664 0.00000 0.00000 -0.00001 -0.00001 3.07662 D46 0.46558 0.00000 0.00001 -0.00005 -0.00004 0.46554 D47 -1.43340 -0.00001 0.00002 -0.00008 -0.00007 -1.43347 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-5.528764D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -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) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -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) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1071 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8762 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9083 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7404 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.96 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.304 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1257 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.546 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0415 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2053 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7149 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2307 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9397 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8294 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0508 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4083 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5115 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9013 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.2468 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7514 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.583 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5704 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9242 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3249 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7406 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9831 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8312 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4167 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7833 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2367 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5562 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2506 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7526 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6642 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1622 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6226 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.717 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4626 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1978 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.974 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.246 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.525 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2549 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8332 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9294 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3792 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8582 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2863 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2329 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9574 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.516 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.5694 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2403 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0305 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8402 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7588 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1119 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8296 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1208 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9176 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4233 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6264 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8296 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7617 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5778 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.109 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5514 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.8328 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.4321 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.6075 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.7932 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.7083 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.891 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.2324 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.4174 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.2782 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6757 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -82.1278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.278443 -1.379737 -0.211392 2 6 0 -4.889440 -1.360552 -0.077577 3 6 0 -4.210713 -0.142327 0.097198 4 6 0 -4.944986 1.059565 0.115074 5 6 0 -6.338731 1.032007 -0.022829 6 6 0 -7.005829 -0.184575 -0.177746 7 1 0 -2.261703 -1.068587 -0.038153 8 1 0 -6.798006 -2.328281 -0.341047 9 1 0 -4.331838 -2.294937 -0.100822 10 6 0 -2.741120 -0.131172 0.300133 11 6 0 -4.211179 2.365193 0.232189 12 1 0 -6.904785 1.962842 -0.011382 13 1 0 -8.089502 -0.203046 -0.277757 14 1 0 -3.818280 2.541804 1.252007 15 8 0 -3.132694 2.378291 -0.710902 16 16 0 -1.891326 1.257827 -0.559737 17 8 0 -0.925088 1.727829 0.436054 18 1 0 -4.818948 3.239612 -0.076616 19 1 0 -2.509209 -0.070450 1.386939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395566 0.000000 3 C 2.429387 1.405450 0.000000 4 C 2.799086 2.428408 1.408552 0.000000 5 C 2.419856 2.797817 2.433501 1.400822 0.000000 6 C 1.399512 2.423233 2.808924 2.425016 1.396099 7 H 4.032496 2.644201 2.162156 3.428194 4.586381 8 H 1.089261 2.156047 3.415339 3.888345 3.406425 9 H 2.153854 1.088364 2.165090 3.416906 3.886162 10 C 3.785925 2.503860 1.483580 2.511798 3.794746 11 C 4.300564 3.799627 2.511150 1.502282 2.523667 12 H 3.406633 3.887280 3.420753 2.161646 1.089497 13 H 2.160774 3.408855 3.897344 3.411230 2.157671 14 H 4.855144 4.259526 2.948244 2.181539 3.202712 15 O 4.926258 4.179258 2.858087 2.388656 3.544658 16 S 5.130778 4.009623 2.787750 3.133611 4.485385 17 O 6.223710 5.051534 3.795739 4.087687 5.477433 18 H 4.846306 4.600704 3.440592 2.192085 2.680700 19 H 4.298375 3.078095 2.136285 2.971125 4.227067 6 7 8 9 10 6 C 0.000000 7 H 4.827804 0.000000 8 H 2.159938 4.717692 0.000000 9 H 3.407311 2.406932 2.478064 0.000000 10 C 4.291732 1.105905 4.657974 2.715332 0.000000 11 C 3.805185 3.957826 5.389709 4.673571 2.897849 12 H 2.156221 5.545132 4.305092 4.975615 4.670979 13 H 1.088435 5.896594 2.487688 4.304341 5.379992 14 H 4.431456 4.137919 5.927420 5.048560 3.034986 15 O 4.674795 3.618312 5.976882 4.863045 2.733666 16 S 5.327718 2.412764 6.081406 4.334609 1.841425 17 O 6.403862 3.135499 7.179629 5.298757 2.602370 18 H 4.064202 5.010146 5.915068 5.555997 3.977625 19 H 4.762442 1.757392 5.145631 3.237863 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734361 0.000000 13 H 4.679454 2.483059 0.000000 14 H 1.107063 3.384946 5.302614 0.000000 15 O 1.432732 3.858834 5.605432 2.085612 0.000000 16 S 2.689819 5.092398 6.374250 2.940097 1.679073 17 O 3.353534 6.001017 7.454303 3.114305 2.571407 18 H 1.108762 2.446449 4.752776 1.803749 1.996910 19 H 3.187868 5.040900 5.824815 2.925021 3.284205 16 17 18 19 16 S 0.000000 17 O 1.464963 0.000000 18 H 3.568173 4.208381 0.000000 19 H 2.436318 2.578260 4.293414 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 -2.997974 -0.931238 -0.162347 2 6 0 -1.724879 -1.489851 -0.040755 3 6 0 -0.605299 -0.665190 0.163607 4 6 0 -0.779418 0.731270 0.223608 5 6 0 -2.060267 1.284336 0.097729 6 6 0 -3.168649 0.455775 -0.086844 7 1 0 0.789696 -2.307247 -0.016823 8 1 0 -3.861613 -1.577208 -0.315124 9 1 0 -1.601546 -2.569760 -0.096624 10 6 0 0.737662 -1.266421 0.353310 11 6 0 0.426570 1.614618 0.372408 12 1 0 -2.192720 2.364854 0.141778 13 1 0 -4.163353 0.888270 -0.177423 14 1 0 0.853471 1.582449 1.393344 15 8 0 1.418283 1.211304 -0.579729 16 16 0 2.087381 -0.324993 -0.473017 17 8 0 3.157659 -0.325318 0.527294 18 1 0 0.234081 2.670738 0.095079 19 1 0 0.969881 -1.339894 1.439263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255137 0.6885839 0.5673211 ********************************************************************** 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 -- -1.16077 -1.11125 -1.07101 -1.00381 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23364 0.26551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16077 -1.11125 -1.07101 -1.00381 -0.98289 1 1 C 1S 0.02879 0.30694 -0.21955 -0.15105 0.36051 2 1PX 0.01698 0.09888 -0.04657 0.06040 0.04433 3 1PY 0.00711 0.06949 -0.03946 -0.11448 -0.02418 4 1PZ 0.00254 0.01733 -0.00894 0.00023 0.00383 5 2 C 1S 0.05807 0.32378 -0.18364 0.18939 0.29220 6 1PX 0.02542 -0.00044 0.03877 0.16877 -0.10614 7 1PY 0.02355 0.12509 -0.04906 -0.00471 0.00591 8 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01415 9 3 C 1S 0.15798 0.36638 -0.05455 0.40560 -0.04520 10 1PX 0.04854 -0.09680 0.08980 0.10184 -0.07737 11 1PY 0.02178 0.06032 0.05204 -0.11161 -0.16551 12 1PZ 0.00247 -0.00853 0.00770 0.01291 -0.02785 13 4 C 1S 0.13609 0.38618 0.06595 -0.01062 -0.39830 14 1PX 0.04638 -0.06544 0.14801 0.11091 -0.00915 15 1PY -0.02673 -0.06332 0.06625 -0.16872 -0.10196 16 1PZ -0.00315 -0.01562 0.00183 0.01145 -0.01944 17 5 C 1S 0.04607 0.33290 -0.11007 -0.30105 -0.25342 18 1PX 0.02293 0.03504 0.06217 0.06713 -0.15212 19 1PY -0.01833 -0.11932 0.06338 0.03183 -0.03080 20 1PZ 0.00045 -0.00343 0.00727 0.01175 -0.02353 21 6 C 1S 0.02684 0.30637 -0.20263 -0.33286 0.12031 22 1PX 0.01672 0.11472 -0.04472 -0.04996 -0.05323 23 1PY -0.00480 -0.04466 0.04222 -0.01896 -0.15163 24 1PZ 0.00145 0.01056 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.07887 0.03200 -0.02010 0.19528 0.00355 26 8 H 1S 0.00603 0.08675 -0.07202 -0.05852 0.15377 27 9 H 1S 0.01995 0.09407 -0.05956 0.10088 0.12474 28 10 C 1S 0.23190 0.08728 -0.01231 0.44146 -0.02777 29 1PX 0.04993 -0.09982 -0.01379 -0.11243 0.00168 30 1PY 0.07261 0.02398 0.02892 0.01409 -0.02587 31 1PZ -0.02522 -0.00378 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16112 0.18115 0.35694 -0.09936 -0.26659 33 1PX 0.04584 -0.04942 0.10915 -0.02864 0.18792 34 1PY -0.07159 -0.05001 -0.06429 -0.03240 0.00293 35 1PZ -0.03867 -0.02533 -0.10941 0.04078 -0.06854 36 12 H 1S 0.01368 0.09940 -0.02198 -0.12623 -0.12388 37 13 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04944 38 14 H 1S 0.07072 0.06275 0.13003 -0.02905 -0.11227 39 15 O 1S 0.32459 0.07918 0.59712 -0.20645 0.41882 40 1PX -0.00071 -0.07353 -0.13744 0.01269 0.07844 41 1PY -0.12128 0.02228 -0.00706 -0.02890 -0.08760 42 1PZ 0.09593 0.03309 0.14160 -0.03828 -0.01345 43 16 S 1S 0.57418 -0.15246 -0.08846 0.02182 0.06610 44 1PX 0.05118 -0.11360 -0.18566 -0.14058 -0.07117 45 1PY 0.06731 0.00457 0.12778 -0.09947 0.12193 46 1PZ 0.23574 -0.07903 -0.09888 -0.00696 -0.05453 47 1D 0 -0.00366 -0.00591 -0.01743 -0.00588 -0.01521 48 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 49 1D-1 -0.00691 0.00252 0.00421 -0.00691 -0.00312 50 1D+2 0.02412 -0.01126 -0.02691 -0.00095 -0.02388 51 1D-2 -0.00739 0.00014 -0.01541 0.01637 -0.01550 52 17 O 1S 0.47021 -0.24422 -0.33622 -0.18699 -0.13309 53 1PX -0.21760 0.08185 0.08830 0.02088 0.01676 54 1PY 0.00878 0.00105 0.02103 -0.02020 0.02142 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01482 56 18 H 1S 0.04342 0.06849 0.13031 -0.06312 -0.12691 57 19 H 1S 0.09760 0.02876 -0.01011 0.17639 -0.02080 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S 0.17641 0.28047 0.23758 -0.01772 -0.21939 2 1PX 0.10661 -0.14618 -0.04374 0.16229 0.08419 3 1PY -0.16703 0.07095 -0.06228 -0.24045 0.11833 4 1PZ 0.00228 -0.01265 -0.01122 0.00257 0.01727 5 2 C 1S 0.32379 -0.12605 -0.09550 0.30202 0.15643 6 1PX -0.07456 -0.14315 -0.21461 -0.09919 0.21976 7 1PY -0.00020 -0.05843 0.04703 -0.17916 0.00722 8 1PZ -0.00822 -0.02000 -0.03030 -0.02775 0.02226 9 3 C 1S 0.03799 -0.19599 -0.10117 -0.27452 0.12797 10 1PX -0.16198 0.19741 0.00126 -0.07477 -0.12839 11 1PY -0.00852 -0.07624 0.25823 -0.21601 -0.11420 12 1PZ -0.01760 0.03067 -0.00462 -0.03356 -0.04564 13 4 C 1S 0.05674 -0.17351 0.25408 -0.09599 -0.17862 14 1PX 0.13364 0.18465 0.06773 -0.15520 0.13895 15 1PY 0.02207 0.13585 -0.00420 0.31348 -0.07396 16 1PZ 0.01783 0.03737 0.02036 -0.00035 0.03975 17 5 C 1S -0.28706 -0.14609 -0.15196 0.30061 -0.08859 18 1PX 0.13715 -0.12522 0.20320 0.07311 -0.25778 19 1PY 0.02350 0.02716 -0.04594 0.17447 -0.01066 20 1PZ 0.01764 -0.01254 0.02571 0.01942 -0.02300 21 6 C 1S -0.28153 0.24819 -0.14401 -0.21354 0.20146 22 1PX -0.03767 -0.12612 -0.02552 0.12818 -0.07098 23 1PY -0.14869 -0.12469 -0.20586 0.14112 0.16125 24 1PZ -0.01416 -0.02346 -0.01596 0.02448 0.00485 25 7 H 1S -0.12403 0.16191 -0.12586 0.10703 -0.16384 26 8 H 1S 0.08701 0.16956 0.14885 0.00053 -0.18704 27 9 H 1S 0.14143 -0.02964 -0.08505 0.23684 0.07998 28 10 C 1S -0.28663 0.31371 -0.14192 0.07447 -0.24167 29 1PX -0.05837 0.08873 0.15000 0.15344 -0.05041 30 1PY -0.01345 -0.04470 0.14045 -0.10895 0.12969 31 1PZ 0.02107 0.02320 -0.06150 -0.02969 -0.11075 32 11 C 1S 0.31062 0.33300 -0.01342 0.07127 0.21297 33 1PX 0.00173 0.02239 -0.18111 -0.04605 0.06373 34 1PY 0.03847 0.07003 -0.11171 0.11507 0.06735 35 1PZ 0.00345 0.05451 0.10450 0.03119 0.19303 36 12 H 1S -0.12457 -0.03933 -0.11002 0.23385 -0.02780 37 13 H 1S -0.13967 0.15055 -0.09795 -0.13268 0.17187 38 14 H 1S 0.13600 0.17821 0.01080 0.03744 0.21804 39 15 O 1S -0.08161 -0.24093 -0.18906 -0.03716 -0.21664 40 1PX -0.12563 -0.14565 0.12041 0.04654 0.07210 41 1PY 0.17256 0.12115 -0.27940 -0.04139 -0.12833 42 1PZ 0.09067 0.11305 -0.06064 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19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99161 24 1PZ 1.01818 25 7 H 1S 0.81136 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09589 30 1PY 1.17209 31 1PZ 1.20834 32 11 C 1S 1.09789 33 1PX 0.88606 34 1PY 1.04866 35 1PZ 0.98813 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86894 40 1PX 1.59189 41 1PY 1.50869 42 1PZ 1.58927 43 16 S 1S 1.83799 44 1PX 0.77482 45 1PY 0.76266 46 1PZ 1.04891 47 1D 0 0.08568 48 1D+1 0.07034 49 1D-1 0.03363 50 1D+2 0.06082 51 1D-2 0.10478 52 17 O 1S 1.88506 53 1PX 1.49439 54 1PY 1.70006 55 1PZ 1.62410 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 4.111168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207562 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904297 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811357 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611948 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020736 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861603 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558780 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779635 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703607 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845421 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790839 Mulliken charges: 1 1 C -0.111168 2 C -0.207562 3 C 0.095703 4 C -0.100457 5 C -0.125090 6 C -0.166730 7 H 0.188643 8 H 0.145875 9 H 0.153589 10 C -0.611948 11 C -0.020736 12 H 0.148906 13 H 0.150859 14 H 0.138397 15 O -0.558780 16 S 1.220365 17 O -0.703607 18 H 0.154579 19 H 0.209161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034708 2 C -0.053973 3 C 0.095703 4 C -0.100457 5 C 0.023816 6 C -0.015871 10 C -0.214143 11 C 0.272241 15 O -0.558780 16 S 1.220365 17 O -0.703607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9709 Y= -0.9218 Z= -0.8328 Tot= 4.1606 N-N= 3.411021231499D+02 E-N=-6.104215641424D+02 KE=-3.436860411008D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160767 -0.937705 2 O -1.111254 -1.081543 3 O -1.071014 -0.934241 4 O -1.003808 -0.991746 5 O -0.982886 -0.937155 6 O -0.916740 -0.877247 7 O -0.870011 -0.845275 8 O -0.806941 -0.725398 9 O -0.787873 -0.763327 10 O -0.716396 -0.688453 11 O -0.653328 -0.584963 12 O -0.620942 -0.557321 13 O -0.609320 -0.553372 14 O -0.586253 -0.580622 15 O -0.563397 -0.506700 16 O -0.544229 -0.498964 17 O -0.535614 -0.487295 18 O -0.528067 -0.496002 19 O -0.518419 -0.443254 20 O -0.494418 -0.437662 21 O -0.475218 -0.434417 22 O -0.468357 -0.425730 23 O -0.454668 -0.354970 24 O -0.449172 -0.417553 25 O -0.406903 -0.288822 26 O -0.399299 -0.284474 27 O -0.365653 -0.389265 28 O -0.358148 -0.384326 29 O -0.326915 -0.276502 30 V -0.004159 -0.254698 31 V -0.001278 -0.276139 32 V 0.010795 -0.144353 33 V 0.030070 -0.154873 34 V 0.044751 -0.118388 35 V 0.083890 -0.235330 36 V 0.111892 -0.148596 37 V 0.123872 -0.198464 38 V 0.133847 -0.196872 39 V 0.157425 -0.230067 40 V 0.164691 -0.216549 41 V 0.169259 -0.171523 42 V 0.174053 -0.205551 43 V 0.176355 -0.223971 44 V 0.182996 -0.226136 45 V 0.190636 -0.240624 46 V 0.195710 -0.245621 47 V 0.199528 -0.257236 48 V 0.204696 -0.250311 49 V 0.207699 -0.124621 50 V 0.209743 -0.209686 51 V 0.213665 -0.151354 52 V 0.215526 -0.228900 53 V 0.218251 -0.228647 54 V 0.221877 -0.191964 55 V 0.229618 -0.122918 56 V 0.233636 -0.106212 57 V 0.265505 -0.030358 Total kinetic energy from orbitals=-3.436860411008D+01 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RPM6|ZDO|C8H8O2S1|JX3515|13-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-6.2784426695,-1.3797374459,-0.2 113924858|C,-4.8894399129,-1.3605518077,-0.077576662|C,-4.2107125057,- 0.1423265235,0.0971980255|C,-4.9449855721,1.0595650367,0.1150736744|C, -6.3387306269,1.0320068947,-0.0228285796|C,-7.0058287051,-0.18457531,- 0.1777462531|H,-2.2617027342,-1.0685872278,-0.0381530471|H,-6.79800562 55,-2.3282808265,-0.3410471251|H,-4.3318381514,-2.2949372956,-0.100821 8117|C,-2.7411198697,-0.1311724178,0.3001330595|C,-4.2111787284,2.3651 927333,0.232188881|H,-6.9047850133,1.9628421522,-0.0113818814|H,-8.089 5021796,-0.2030464203,-0.2777567627|H,-3.818280285,2.5418042959,1.2520 066245|O,-3.1326936711,2.3782906775,-0.7109020878|S,-1.8913255234,1.25 78265286,-0.559737379|O,-0.9250878227,1.7278287121,0.436053973|H,-4.81 89481883,3.2396122209,-0.0766158291|H,-2.509208585,-0.0704497069,1.386 9391865||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=7.835e- 009|RMSF=9.335e-006|Dipole=-1.2712381,-0.9834103,-0.3104525|PG=C01 [X( C8H8O2S1)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 12:35:47 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.2784426695,-1.3797374459,-0.2113924858 C,0,-4.8894399129,-1.3605518077,-0.077576662 C,0,-4.2107125057,-0.1423265235,0.0971980255 C,0,-4.9449855721,1.0595650367,0.1150736744 C,0,-6.3387306269,1.0320068947,-0.0228285796 C,0,-7.0058287051,-0.18457531,-0.1777462531 H,0,-2.2617027342,-1.0685872278,-0.0381530471 H,0,-6.7980056255,-2.3282808265,-0.3410471251 H,0,-4.3318381514,-2.2949372956,-0.1008218117 C,0,-2.7411198697,-0.1311724178,0.3001330595 C,0,-4.2111787284,2.3651927333,0.232188881 H,0,-6.9047850133,1.9628421522,-0.0113818814 H,0,-8.0895021796,-0.2030464203,-0.2777567627 H,0,-3.818280285,2.5418042959,1.2520066245 O,0,-3.1326936711,2.3782906775,-0.7109020878 S,0,-1.8913255234,1.2578265286,-0.559737379 O,0,-0.9250878227,1.7278287121,0.436053973 H,0,-4.8189481883,3.2396122209,-0.0766158291 H,0,-2.509208585,-0.0704497069,1.3869391865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 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) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 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) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1071 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4327 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2154 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8762 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9083 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7404 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.96 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.304 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1257 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.546 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0415 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2053 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7149 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2307 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9397 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8294 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0508 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0479 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4083 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5115 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.9013 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.2468 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7514 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.583 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5704 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9242 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3249 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.7406 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9831 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8312 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4167 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7833 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.2367 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5562 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2506 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7526 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6642 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1622 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6226 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.717 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4626 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1978 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.974 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.246 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.525 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2549 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8332 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9294 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3792 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8582 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2863 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 141.2329 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9574 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.516 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -40.5694 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2403 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0305 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8402 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7588 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1119 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8296 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1208 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9176 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4233 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6264 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8296 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7617 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5778 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.109 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5514 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 23.8328 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 137.4321 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 148.6075 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -97.7932 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -98.7083 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 14.891 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -63.2324 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 60.4174 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) 176.2782 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 26.6757 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -82.1278 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 -6.278443 -1.379737 -0.211392 2 6 0 -4.889440 -1.360552 -0.077577 3 6 0 -4.210713 -0.142327 0.097198 4 6 0 -4.944986 1.059565 0.115074 5 6 0 -6.338731 1.032007 -0.022829 6 6 0 -7.005829 -0.184575 -0.177746 7 1 0 -2.261703 -1.068587 -0.038153 8 1 0 -6.798006 -2.328281 -0.341047 9 1 0 -4.331838 -2.294937 -0.100822 10 6 0 -2.741120 -0.131172 0.300133 11 6 0 -4.211179 2.365193 0.232189 12 1 0 -6.904785 1.962842 -0.011382 13 1 0 -8.089502 -0.203046 -0.277757 14 1 0 -3.818280 2.541804 1.252007 15 8 0 -3.132694 2.378291 -0.710902 16 16 0 -1.891326 1.257827 -0.559737 17 8 0 -0.925088 1.727829 0.436054 18 1 0 -4.818948 3.239612 -0.076616 19 1 0 -2.509209 -0.070450 1.386939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395566 0.000000 3 C 2.429387 1.405450 0.000000 4 C 2.799086 2.428408 1.408552 0.000000 5 C 2.419856 2.797817 2.433501 1.400822 0.000000 6 C 1.399512 2.423233 2.808924 2.425016 1.396099 7 H 4.032496 2.644201 2.162156 3.428194 4.586381 8 H 1.089261 2.156047 3.415339 3.888345 3.406425 9 H 2.153854 1.088364 2.165090 3.416906 3.886162 10 C 3.785925 2.503860 1.483580 2.511798 3.794746 11 C 4.300564 3.799627 2.511150 1.502282 2.523667 12 H 3.406633 3.887280 3.420753 2.161646 1.089497 13 H 2.160774 3.408855 3.897344 3.411230 2.157671 14 H 4.855144 4.259526 2.948244 2.181539 3.202712 15 O 4.926258 4.179258 2.858087 2.388656 3.544658 16 S 5.130778 4.009623 2.787750 3.133611 4.485385 17 O 6.223710 5.051534 3.795739 4.087687 5.477433 18 H 4.846306 4.600704 3.440592 2.192085 2.680700 19 H 4.298375 3.078095 2.136285 2.971125 4.227067 6 7 8 9 10 6 C 0.000000 7 H 4.827804 0.000000 8 H 2.159938 4.717692 0.000000 9 H 3.407311 2.406932 2.478064 0.000000 10 C 4.291732 1.105905 4.657974 2.715332 0.000000 11 C 3.805185 3.957826 5.389709 4.673571 2.897849 12 H 2.156221 5.545132 4.305092 4.975615 4.670979 13 H 1.088435 5.896594 2.487688 4.304341 5.379992 14 H 4.431456 4.137919 5.927420 5.048560 3.034986 15 O 4.674795 3.618312 5.976882 4.863045 2.733666 16 S 5.327718 2.412764 6.081406 4.334609 1.841425 17 O 6.403862 3.135499 7.179629 5.298757 2.602370 18 H 4.064202 5.010146 5.915068 5.555997 3.977625 19 H 4.762442 1.757392 5.145631 3.237863 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734361 0.000000 13 H 4.679454 2.483059 0.000000 14 H 1.107063 3.384946 5.302614 0.000000 15 O 1.432732 3.858834 5.605432 2.085612 0.000000 16 S 2.689819 5.092398 6.374250 2.940097 1.679073 17 O 3.353534 6.001017 7.454303 3.114305 2.571407 18 H 1.108762 2.446449 4.752776 1.803749 1.996910 19 H 3.187868 5.040900 5.824815 2.925021 3.284205 16 17 18 19 16 S 0.000000 17 O 1.464963 0.000000 18 H 3.568173 4.208381 0.000000 19 H 2.436318 2.578260 4.293414 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 -2.997974 -0.931238 -0.162347 2 6 0 -1.724879 -1.489851 -0.040755 3 6 0 -0.605299 -0.665190 0.163607 4 6 0 -0.779418 0.731270 0.223608 5 6 0 -2.060267 1.284336 0.097729 6 6 0 -3.168649 0.455775 -0.086844 7 1 0 0.789696 -2.307247 -0.016823 8 1 0 -3.861613 -1.577208 -0.315124 9 1 0 -1.601546 -2.569760 -0.096624 10 6 0 0.737662 -1.266421 0.353310 11 6 0 0.426570 1.614618 0.372408 12 1 0 -2.192720 2.364854 0.141778 13 1 0 -4.163353 0.888270 -0.177423 14 1 0 0.853471 1.582449 1.393344 15 8 0 1.418283 1.211304 -0.579729 16 16 0 2.087381 -0.324993 -0.473017 17 8 0 3.157659 -0.325318 0.527294 18 1 0 0.234081 2.670738 0.095079 19 1 0 0.969881 -1.339894 1.439263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255137 0.6885839 0.5673211 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665349987050 -1.759784244389 -0.306791421938 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 -3.259549669176 -2.815410264805 -0.077016164412 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 -1.143849049259 -1.257027012353 0.309171574448 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 -1.472887175546 1.381900948237 0.422558104763 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 -3.893341063587 2.427043989927 0.184680289313 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 -5.987879530100 0.861289911092 -0.164110859904 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 1.492309762956 -4.360065157106 -0.031791755394 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 -7.297390718915 -2.980491636513 -0.595497443877 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 -3.026483885384 -4.856142892997 -0.182593809842 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 1.393978836007 -2.393189197816 0.667658666454 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 0.806100776678 3.051185469021 0.703749247550 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 -4.143640903220 4.468926735998 0.267921401845 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 -7.867596924878 1.678586508131 -0.335280106944 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 1.612827181900 2.990394767377 2.633037982408 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 2.680167342066 2.289032199283 -1.095528617512 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.944578299947 -0.614147381613 -0.893873407394 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 5.967110840771 -0.614762036613 0.996440711524 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.442349796265 5.046963482167 0.179672489894 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 1.832808601618 -2.532032596091 2.719812390489 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 341.1021231499 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:\Yr3 Comp Lab\E3\E3 pro-exo opt-frq-MO 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) = -0.789677994358E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -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=8.89D-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=5.68D-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 -- -1.16077 -1.11125 -1.07101 -1.00381 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23364 0.26551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16077 -1.11125 -1.07101 -1.00381 -0.98289 1 1 C 1S 0.02879 0.30694 -0.21955 -0.15105 0.36051 2 1PX 0.01698 0.09888 -0.04657 0.06040 0.04433 3 1PY 0.00711 0.06949 -0.03946 -0.11448 -0.02418 4 1PZ 0.00254 0.01733 -0.00894 0.00023 0.00383 5 2 C 1S 0.05807 0.32378 -0.18364 0.18939 0.29220 6 1PX 0.02542 -0.00044 0.03877 0.16877 -0.10614 7 1PY 0.02355 0.12509 -0.04906 -0.00471 0.00591 8 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01415 9 3 C 1S 0.15798 0.36638 -0.05455 0.40560 -0.04520 10 1PX 0.04854 -0.09680 0.08980 0.10184 -0.07737 11 1PY 0.02178 0.06032 0.05204 -0.11161 -0.16551 12 1PZ 0.00247 -0.00853 0.00770 0.01291 -0.02785 13 4 C 1S 0.13609 0.38618 0.06595 -0.01062 -0.39830 14 1PX 0.04638 -0.06544 0.14801 0.11091 -0.00915 15 1PY -0.02673 -0.06332 0.06625 -0.16872 -0.10196 16 1PZ -0.00315 -0.01562 0.00183 0.01145 -0.01944 17 5 C 1S 0.04607 0.33290 -0.11007 -0.30105 -0.25342 18 1PX 0.02293 0.03504 0.06217 0.06713 -0.15212 19 1PY -0.01833 -0.11932 0.06338 0.03183 -0.03080 20 1PZ 0.00045 -0.00343 0.00727 0.01175 -0.02353 21 6 C 1S 0.02684 0.30637 -0.20263 -0.33286 0.12031 22 1PX 0.01672 0.11472 -0.04472 -0.04996 -0.05323 23 1PY -0.00480 -0.04466 0.04222 -0.01896 -0.15163 24 1PZ 0.00145 0.01056 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.07887 0.03200 -0.02010 0.19528 0.00355 26 8 H 1S 0.00603 0.08675 -0.07202 -0.05852 0.15377 27 9 H 1S 0.01995 0.09407 -0.05956 0.10088 0.12474 28 10 C 1S 0.23190 0.08728 -0.01231 0.44146 -0.02777 29 1PX 0.04993 -0.09982 -0.01379 -0.11243 0.00168 30 1PY 0.07261 0.02398 0.02892 0.01409 -0.02587 31 1PZ -0.02522 -0.00378 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16112 0.18115 0.35694 -0.09936 -0.26659 33 1PX 0.04584 -0.04942 0.10915 -0.02864 0.18792 34 1PY -0.07159 -0.05001 -0.06429 -0.03240 0.00293 35 1PZ -0.03867 -0.02533 -0.10941 0.04078 -0.06854 36 12 H 1S 0.01368 0.09940 -0.02198 -0.12623 -0.12388 37 13 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04944 38 14 H 1S 0.07072 0.06275 0.13003 -0.02905 -0.11227 39 15 O 1S 0.32459 0.07918 0.59712 -0.20645 0.41882 40 1PX -0.00071 -0.07353 -0.13744 0.01269 0.07844 41 1PY -0.12128 0.02228 -0.00706 -0.02890 -0.08760 42 1PZ 0.09593 0.03309 0.14160 -0.03828 -0.01345 43 16 S 1S 0.57418 -0.15246 -0.08846 0.02182 0.06610 44 1PX 0.05118 -0.11360 -0.18566 -0.14058 -0.07117 45 1PY 0.06731 0.00457 0.12778 -0.09947 0.12193 46 1PZ 0.23574 -0.07903 -0.09888 -0.00696 -0.05453 47 1D 0 -0.00366 -0.00591 -0.01743 -0.00588 -0.01521 48 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 49 1D-1 -0.00691 0.00252 0.00421 -0.00691 -0.00312 50 1D+2 0.02412 -0.01126 -0.02691 -0.00095 -0.02388 51 1D-2 -0.00739 0.00014 -0.01541 0.01637 -0.01550 52 17 O 1S 0.47021 -0.24422 -0.33622 -0.18699 -0.13309 53 1PX -0.21760 0.08185 0.08830 0.02088 0.01676 54 1PY 0.00878 0.00105 0.02103 -0.02020 0.02142 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01482 56 18 H 1S 0.04342 0.06849 0.13031 -0.06312 -0.12691 57 19 H 1S 0.09760 0.02876 -0.01011 0.17639 -0.02080 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S 0.17641 0.28047 0.23758 -0.01772 -0.21939 2 1PX 0.10661 -0.14618 -0.04374 0.16229 0.08419 3 1PY -0.16703 0.07095 -0.06228 -0.24045 0.11833 4 1PZ 0.00228 -0.01265 -0.01122 0.00257 0.01727 5 2 C 1S 0.32379 -0.12605 -0.09550 0.30202 0.15643 6 1PX -0.07456 -0.14315 -0.21461 -0.09919 0.21976 7 1PY -0.00020 -0.05843 0.04703 -0.17916 0.00722 8 1PZ -0.00822 -0.02000 -0.03030 -0.02775 0.02226 9 3 C 1S 0.03799 -0.19599 -0.10117 -0.27452 0.12797 10 1PX -0.16198 0.19741 0.00126 -0.07477 -0.12839 11 1PY -0.00852 -0.07624 0.25823 -0.21601 -0.11420 12 1PZ -0.01760 0.03067 -0.00462 -0.03356 -0.04564 13 4 C 1S 0.05674 -0.17351 0.25408 -0.09599 -0.17862 14 1PX 0.13364 0.18465 0.06773 -0.15520 0.13895 15 1PY 0.02207 0.13585 -0.00420 0.31348 -0.07396 16 1PZ 0.01783 0.03737 0.02036 -0.00035 0.03975 17 5 C 1S -0.28706 -0.14609 -0.15196 0.30061 -0.08859 18 1PX 0.13715 -0.12522 0.20320 0.07311 -0.25778 19 1PY 0.02350 0.02716 -0.04594 0.17447 -0.01066 20 1PZ 0.01764 -0.01254 0.02571 0.01942 -0.02300 21 6 C 1S -0.28153 0.24819 -0.14401 -0.21355 0.20146 22 1PX -0.03767 -0.12612 -0.02552 0.12818 -0.07098 23 1PY -0.14869 -0.12469 -0.20586 0.14112 0.16125 24 1PZ -0.01416 -0.02346 -0.01596 0.02448 0.00485 25 7 H 1S -0.12403 0.16191 -0.12586 0.10703 -0.16384 26 8 H 1S 0.08701 0.16956 0.14885 0.00053 -0.18704 27 9 H 1S 0.14143 -0.02964 -0.08505 0.23684 0.07998 28 10 C 1S -0.28663 0.31371 -0.14192 0.07447 -0.24167 29 1PX -0.05837 0.08873 0.15000 0.15344 -0.05041 30 1PY -0.01345 -0.04470 0.14045 -0.10895 0.12969 31 1PZ 0.02107 0.02320 -0.06150 -0.02969 -0.11075 32 11 C 1S 0.31062 0.33300 -0.01342 0.07127 0.21297 33 1PX 0.00173 0.02239 -0.18111 -0.04605 0.06373 34 1PY 0.03847 0.07003 -0.11171 0.11507 0.06735 35 1PZ 0.00345 0.05451 0.10450 0.03119 0.19303 36 12 H 1S -0.12457 -0.03933 -0.11002 0.23385 -0.02780 37 13 H 1S -0.13967 0.15055 -0.09795 -0.13268 0.17187 38 14 H 1S 0.13600 0.17821 0.01080 0.03744 0.21804 39 15 O 1S -0.08161 -0.24093 -0.18906 -0.03716 -0.21664 40 1PX -0.12563 -0.14565 0.12041 0.04654 0.07210 41 1PY 0.17256 0.12115 -0.27940 -0.04139 -0.12833 42 1PZ 0.09067 0.11305 -0.06064 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0.00000 0.00000 0.06082 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.10478 52 17 O 1S 0.00000 1.88506 53 1PX 0.00000 0.00000 1.49439 54 1PY 0.00000 0.00000 0.00000 1.70006 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62410 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 1.10525 2 1PX 1.02441 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04234 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 0.98107 16 1PZ 1.03891 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99161 24 1PZ 1.01818 25 7 H 1S 0.81136 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09589 30 1PY 1.17209 31 1PZ 1.20834 32 11 C 1S 1.09789 33 1PX 0.88606 34 1PY 1.04866 35 1PZ 0.98813 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86894 40 1PX 1.59189 41 1PY 1.50869 42 1PZ 1.58927 43 16 S 1S 1.83799 44 1PX 0.77482 45 1PY 0.76266 46 1PZ 1.04891 47 1D 0 0.08568 48 1D+1 0.07034 49 1D-1 0.03363 50 1D+2 0.06082 51 1D-2 0.10478 52 17 O 1S 1.88506 53 1PX 1.49439 54 1PY 1.70006 55 1PZ 1.62410 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 4.111168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207562 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904297 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811357 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611948 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020736 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861603 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558780 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779635 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703607 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845421 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790839 Mulliken charges: 1 1 C -0.111168 2 C -0.207562 3 C 0.095703 4 C -0.100457 5 C -0.125090 6 C -0.166730 7 H 0.188643 8 H 0.145875 9 H 0.153589 10 C -0.611948 11 C -0.020736 12 H 0.148906 13 H 0.150859 14 H 0.138397 15 O -0.558780 16 S 1.220365 17 O -0.703607 18 H 0.154579 19 H 0.209161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034708 2 C -0.053973 3 C 0.095703 4 C -0.100457 5 C 0.023816 6 C -0.015871 10 C -0.214144 11 C 0.272241 15 O -0.558780 16 S 1.220365 17 O -0.703607 APT charges: 1 1 C -0.104365 2 C -0.271608 3 C 0.210355 4 C -0.146038 5 C -0.105648 6 C -0.263754 7 H 0.214081 8 H 0.181975 9 H 0.180914 10 C -0.821020 11 C 0.101574 12 H 0.173437 13 H 0.194150 14 H 0.108381 15 O -0.760353 16 S 1.587666 17 O -0.817170 18 H 0.129592 19 H 0.207810 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077609 2 C -0.090694 3 C 0.210355 4 C -0.146038 5 C 0.067789 6 C -0.069605 10 C -0.399130 11 C 0.339547 15 O -0.760353 16 S 1.587666 17 O -0.817170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9709 Y= -0.9218 Z= -0.8328 Tot= 4.1606 N-N= 3.411021231499D+02 E-N=-6.104215641580D+02 KE=-3.436860410999D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160767 -0.937705 2 O -1.111254 -1.081543 3 O -1.071014 -0.934241 4 O -1.003808 -0.991746 5 O -0.982886 -0.937155 6 O -0.916740 -0.877247 7 O -0.870011 -0.845275 8 O -0.806941 -0.725398 9 O -0.787873 -0.763327 10 O -0.716396 -0.688453 11 O -0.653328 -0.584963 12 O -0.620942 -0.557321 13 O -0.609320 -0.553372 14 O -0.586253 -0.580622 15 O -0.563397 -0.506700 16 O -0.544229 -0.498964 17 O -0.535614 -0.487295 18 O -0.528067 -0.496002 19 O -0.518419 -0.443254 20 O -0.494418 -0.437662 21 O -0.475218 -0.434417 22 O -0.468357 -0.425730 23 O -0.454668 -0.354970 24 O -0.449172 -0.417553 25 O -0.406903 -0.288822 26 O -0.399299 -0.284474 27 O -0.365653 -0.389265 28 O -0.358148 -0.384326 29 O -0.326915 -0.276502 30 V -0.004159 -0.254698 31 V -0.001278 -0.276139 32 V 0.010795 -0.144353 33 V 0.030070 -0.154873 34 V 0.044751 -0.118388 35 V 0.083890 -0.235330 36 V 0.111892 -0.148596 37 V 0.123872 -0.198464 38 V 0.133847 -0.196872 39 V 0.157425 -0.230067 40 V 0.164691 -0.216549 41 V 0.169259 -0.171523 42 V 0.174053 -0.205551 43 V 0.176355 -0.223971 44 V 0.182996 -0.226136 45 V 0.190636 -0.240624 46 V 0.195710 -0.245621 47 V 0.199528 -0.257236 48 V 0.204696 -0.250311 49 V 0.207699 -0.124621 50 V 0.209743 -0.209686 51 V 0.213665 -0.151354 52 V 0.215526 -0.228900 53 V 0.218251 -0.228647 54 V 0.221877 -0.191964 55 V 0.229618 -0.122918 56 V 0.233636 -0.106212 57 V 0.265505 -0.030358 Total kinetic energy from orbitals=-3.436860410999D+01 Exact polarizability: 142.010 -3.485 102.855 8.204 -0.302 38.573 Approx polarizability: 106.384 -5.827 95.495 10.284 -0.279 30.852 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1214 -1.3282 -0.6326 0.0959 0.3400 0.7535 Low frequencies --- 46.0589 115.6734 147.1102 Diagonal vibrational polarizability: 36.8744184 35.4333010 54.2938514 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 -- 46.0589 115.6734 147.1102 Red. masses -- 5.4267 4.9245 3.6111 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5096 3.4727 5.3354 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 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 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 -- 236.6931 270.8253 296.5132 Red. masses -- 3.8988 4.8859 5.1605 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4603 3.1991 19.9585 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 -0.04 -0.10 0.04 0.21 0.13 0.16 16 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 17 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 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 -- 341.1150 351.3861 431.1260 Red. masses -- 3.8783 4.5256 3.4635 Frc consts -- 0.2659 0.3292 0.3793 IR Inten -- 7.5959 13.1035 39.4297 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 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 17 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 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 -- 445.6613 468.6250 558.3094 Red. masses -- 3.0381 3.5950 4.0353 Frc consts -- 0.3555 0.4652 0.7411 IR Inten -- 9.9176 0.2465 5.8631 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 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 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 -- 578.4879 643.4959 692.2103 Red. masses -- 5.4965 7.7041 4.5219 Frc consts -- 1.0837 1.8796 1.2766 IR Inten -- 5.6319 72.1679 23.6845 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 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 17 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 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 -- 742.8797 798.4048 830.9998 Red. masses -- 4.8006 1.2224 5.2346 Frc consts -- 1.5609 0.4591 2.1298 IR Inten -- 26.7517 50.0009 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 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 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 -- 862.7705 881.2979 902.3443 Red. masses -- 1.7942 2.9489 1.4701 Frc consts -- 0.7869 1.3494 0.7053 IR Inten -- 82.8219 5.0239 11.7190 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 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 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 -- 949.1258 971.5988 984.8553 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9557 0.9734 IR Inten -- 8.7970 6.7447 0.6986 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 -0.11 -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 0.01 -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 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 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 -- 1048.1852 1067.9997 1084.7283 Red. masses -- 1.8444 6.4765 2.4093 Frc consts -- 1.1940 4.3525 1.6703 IR Inten -- 78.9330 151.1879 78.6288 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 0.12 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 0.13 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 -0.21 -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 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 17 8 -0.08 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 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 0.10 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0397 1131.4212 1150.4767 Red. masses -- 2.5077 1.3020 1.4232 Frc consts -- 1.8009 0.9820 1.1099 IR Inten -- 7.1441 20.6450 8.3959 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 -0.33 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 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 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 0.02 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8489 1199.9539 1236.7645 Red. masses -- 1.4209 1.1320 1.2291 Frc consts -- 1.1204 0.9603 1.1077 IR Inten -- 9.0991 54.9243 25.8824 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 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1245.9261 1265.1767 1268.5916 Red. masses -- 1.2917 1.2156 1.1293 Frc consts -- 1.1814 1.1464 1.0707 IR Inten -- 29.8450 18.2436 26.1740 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 -0.02 -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 -0.17 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 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 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 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 0.40 -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 -- 1272.8659 1294.1394 1354.1250 Red. masses -- 1.8486 1.5702 4.1432 Frc consts -- 1.7646 1.5494 4.4761 IR Inten -- 24.4709 39.6156 5.3494 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 -0.03 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 -0.22 -0.09 -0.03 14 1 -0.01 -0.14 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 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 -- 1490.1890 1532.3143 1638.7651 Red. masses -- 4.9347 5.0440 10.4082 Frc consts -- 6.4564 6.9778 16.4686 IR Inten -- 14.7303 38.9059 4.0080 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 0.03 -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 0.04 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 -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 -- 1649.9264 2652.9565 2655.2804 Red. masses -- 10.9561 1.0843 1.0856 Frc consts -- 17.5726 4.4962 4.5097 IR Inten -- 16.8022 66.1162 89.3275 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 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 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 0.00 0.00 -0.02 0.04 -0.51 -0.15 -0.02 0.23 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 0.13 0.01 0.31 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 0.04 -0.23 0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 -0.16 0.08 -0.71 0.07 -0.04 0.32 46 47 48 A A A Frequencies -- 2719.9688 2734.2806 2747.4270 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.5154 89.8026 13.9492 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 -0.03 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 0.74 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 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 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.0986 2757.7887 2766.7563 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8670 IR Inten -- 64.7970 213.2411 135.8478 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 0.70 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 -0.24 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.065572620.946023181.16374 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 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) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68858 0.56732 Zero-point vibrational energy 356047.9 (Joules/Mol) 85.09749 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.27 166.43 211.66 340.55 389.66 (Kelvin) 426.62 490.79 505.57 620.29 641.21 674.25 803.28 832.31 925.85 995.94 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.99 1508.10 1536.61 1560.68 1588.46 1627.86 1655.28 1664.45 1726.46 1779.43 1792.61 1820.30 1825.22 1831.37 1861.98 1948.28 2144.05 2204.66 2357.81 2373.87 3817.01 3820.35 3913.42 3934.01 3952.93 3959.65 3967.84 3980.74 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100421 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.813 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 24.341 Vibration 1 0.595 1.979 4.980 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 1.437 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 0.645204D-46 -46.190303 -106.357103 Total V=0 0.153645D+17 16.186518 37.270835 Vib (Bot) 0.845296D-60 -60.072991 -138.323174 Vib (Bot) 1 0.448988D+01 0.652235 1.501827 Vib (Bot) 2 0.176842D+01 0.247585 0.570084 Vib (Bot) 3 0.137949D+01 0.139718 0.321711 Vib (Bot) 4 0.829659D+00 -0.081100 -0.186740 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642630D+00 -0.192039 -0.442186 Vib (Bot) 7 0.543963D+00 -0.264430 -0.608873 Vib (Bot) 8 0.524589D+00 -0.280181 -0.645140 Vib (Bot) 9 0.403793D+00 -0.393841 -0.906853 Vib (Bot) 10 0.386145D+00 -0.413250 -0.951544 Vib (Bot) 11 0.360351D+00 -0.443274 -1.020677 Vib (Bot) 12 0.278839D+00 -0.554647 -1.277122 Vib (Bot) 13 0.263813D+00 -0.578703 -1.332513 Vib (V=0) 0.201293D+03 2.303830 5.304764 Vib (V=0) 1 0.501764D+01 0.700499 1.612959 Vib (V=0) 2 0.233774D+01 0.368797 0.849186 Vib (V=0) 3 0.196730D+01 0.293872 0.676665 Vib (V=0) 4 0.146868D+01 0.166926 0.384362 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131423D+01 0.118672 0.273252 Vib (V=0) 7 0.123885D+01 0.093018 0.214182 Vib (V=0) 8 0.122470D+01 0.088031 0.202698 Vib (V=0) 9 0.114269D+01 0.057928 0.133384 Vib (V=0) 10 0.113175D+01 0.053750 0.123765 Vib (V=0) 11 0.111632D+01 0.047789 0.110039 Vib (V=0) 12 0.107250D+01 0.030395 0.069988 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891608D+06 5.950174 13.700782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003324 0.000000411 -0.000000617 2 6 0.000001540 0.000007919 -0.000000561 3 6 -0.000014552 -0.000015051 0.000000674 4 6 0.000017532 0.000005955 -0.000006942 5 6 -0.000003014 0.000000987 -0.000002266 6 6 -0.000001209 -0.000002804 0.000001243 7 1 -0.000004308 0.000001341 -0.000000608 8 1 -0.000000406 -0.000000252 -0.000000182 9 1 0.000002163 -0.000000243 0.000001224 10 6 0.000002605 -0.000009689 0.000003201 11 6 -0.000024146 0.000002169 0.000034982 12 1 -0.000001300 0.000000814 0.000001637 13 1 -0.000001129 -0.000000113 -0.000000372 14 1 0.000002322 -0.000004033 -0.000006570 15 8 -0.000007037 0.000023092 -0.000019072 16 16 0.000027850 -0.000012972 0.000000972 17 8 0.000002359 0.000004860 -0.000001246 18 1 0.000001886 -0.000003348 -0.000008065 19 1 0.000002169 0.000000956 0.000002570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034982 RMS 0.000009336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027696 RMS 0.000004598 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 0.03746 0.04167 0.04467 Eigenvalues --- 0.06088 0.07070 0.08311 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 0.19374 0.21237 0.24581 0.25087 Eigenvalues --- 0.25229 0.25794 0.26356 0.26460 0.27384 Eigenvalues --- 0.27934 0.28123 0.33880 0.38441 0.40297 Eigenvalues --- 0.48161 0.49197 0.52695 0.53116 0.53611 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 60.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 0.00001 0.00001 2.63724 R2 2.64470 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65592 -0.00001 0.00000 -0.00002 -0.00002 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R7 2.80356 0.00001 0.00000 0.00003 0.00003 2.80359 R8 2.64717 0.00001 0.00000 0.00002 0.00002 2.64719 R9 2.83890 0.00000 0.00000 -0.00002 -0.00002 2.83888 R10 2.63824 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08986 0.00000 0.00000 -0.00001 -0.00001 2.08984 R14 3.47979 0.00002 0.00000 0.00006 0.00006 3.47985 R15 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R16 2.09205 -0.00001 0.00000 -0.00004 -0.00004 2.09201 R17 2.70747 0.00002 0.00000 0.00008 0.00008 2.70755 R18 2.09526 0.00000 0.00000 0.00000 0.00000 2.09525 R19 3.17299 0.00003 0.00000 0.00015 0.00015 3.17314 R20 2.76838 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.09816 0.00000 0.00000 -0.00001 -0.00001 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09279 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A6 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A7 2.08225 0.00000 0.00000 0.00001 0.00001 2.08226 A8 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A9 2.10392 0.00000 0.00000 -0.00002 -0.00002 2.10391 A10 2.09512 0.00000 0.00000 -0.00002 -0.00002 2.09510 A11 2.08052 0.00001 0.00000 0.00005 0.00005 2.08057 A12 2.10687 -0.00001 0.00000 -0.00003 -0.00003 2.10684 A13 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09142 0.00000 0.00000 -0.00001 -0.00001 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.96190 0.00000 0.00000 -0.00005 -0.00005 1.96184 A20 1.98115 0.00000 0.00000 0.00002 0.00002 1.98117 A21 1.91814 0.00000 0.00000 0.00002 0.00002 1.91816 A22 1.87181 0.00000 0.00000 -0.00001 -0.00001 1.87180 A23 1.82826 0.00000 0.00000 0.00004 0.00004 1.82830 A24 1.89513 0.00000 0.00000 -0.00002 -0.00002 1.89511 A25 1.96472 0.00000 0.00000 0.00004 0.00004 1.96476 A26 1.90109 0.00000 0.00000 -0.00003 -0.00003 1.90105 A27 1.97789 0.00000 0.00000 -0.00002 -0.00002 1.97787 A28 1.91533 0.00000 0.00000 -0.00003 -0.00003 1.91530 A29 1.90211 0.00000 0.00000 0.00012 0.00012 1.90223 A30 1.79474 0.00000 0.00000 -0.00008 -0.00008 1.79466 A31 2.08421 0.00000 0.00000 -0.00008 -0.00008 2.08414 A32 1.77645 0.00000 0.00000 0.00000 0.00000 1.77646 A33 1.80182 0.00001 0.00000 0.00006 0.00006 1.80188 A34 1.91212 0.00000 0.00000 -0.00007 -0.00007 1.91205 D1 0.00437 0.00000 0.00000 -0.00001 -0.00001 0.00436 D2 3.13728 0.00000 0.00000 -0.00004 -0.00004 3.13724 D3 -3.13573 0.00000 0.00000 -0.00001 -0.00001 -3.13574 D4 -0.00283 0.00000 0.00000 -0.00003 -0.00003 -0.00286 D5 0.01087 0.00000 0.00000 0.00001 0.00001 0.01087 D6 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D7 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D8 0.00345 0.00000 0.00000 0.00000 0.00000 0.00345 D9 -0.01700 0.00000 0.00000 0.00000 0.00000 -0.01700 D10 3.09353 0.00000 0.00000 0.00004 0.00004 3.09356 D11 3.13330 0.00000 0.00000 0.00002 0.00002 3.13333 D12 -0.03936 0.00000 0.00000 0.00006 0.00006 -0.03930 D13 0.01454 0.00000 0.00000 0.00002 0.00002 0.01456 D14 -3.08800 0.00000 0.00000 -0.00005 -0.00005 -3.08805 D15 -3.09585 0.00000 0.00000 -0.00002 -0.00002 -3.09587 D16 0.08479 0.00000 0.00000 -0.00009 -0.00009 0.08471 D17 0.33661 0.00000 0.00000 0.00008 0.00008 0.33669 D18 2.46498 0.00000 0.00000 0.00004 0.00004 2.46502 D19 -1.69223 0.00000 0.00000 0.00005 0.00005 -1.69218 D20 -2.83644 0.00000 0.00000 0.00012 0.00012 -2.83632 D21 -0.70807 0.00000 0.00000 0.00008 0.00008 -0.70799 D22 1.41791 0.00000 0.00000 0.00009 0.00009 1.41800 D23 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D24 -3.13880 0.00000 0.00000 -0.00006 -0.00006 -3.13886 D25 3.10248 0.00000 0.00000 0.00005 0.00005 3.10252 D26 -0.03686 0.00000 0.00000 0.00001 0.00001 -0.03685 D27 -1.28857 0.00000 0.00000 0.00015 0.00015 -1.28842 D28 0.83987 0.00000 0.00000 0.00011 0.00011 0.83997 D29 2.82599 0.00000 0.00000 -0.00003 -0.00003 2.82597 D30 1.89234 0.00000 0.00000 0.00008 0.00008 1.89243 D31 -2.26241 0.00000 0.00000 0.00004 0.00004 -2.26237 D32 -0.27628 0.00000 0.00000 -0.00009 -0.00009 -0.27637 D33 -0.01329 0.00000 0.00000 0.00001 0.00001 -0.01328 D34 3.13422 0.00000 0.00000 0.00001 0.00001 3.13424 D35 3.12604 0.00000 0.00000 0.00005 0.00005 3.12609 D36 -0.00962 0.00000 0.00000 0.00005 0.00005 -0.00957 D37 0.41596 0.00000 0.00000 -0.00009 -0.00009 0.41587 D38 2.39864 0.00000 0.00000 -0.00014 -0.00014 2.39850 D39 2.59369 0.00000 0.00000 -0.00014 -0.00014 2.59354 D40 -1.70681 0.00000 0.00000 -0.00020 -0.00020 -1.70701 D41 -1.72279 0.00000 0.00000 -0.00011 -0.00011 -1.72290 D42 0.25990 0.00000 0.00000 -0.00017 -0.00017 0.25973 D43 -1.10361 0.00000 0.00000 -0.00008 -0.00008 -1.10369 D44 1.05448 0.00000 0.00000 -0.00008 -0.00008 1.05441 D45 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D46 0.46558 0.00000 0.00000 0.00009 0.00009 0.46567 D47 -1.43340 -0.00001 0.00000 0.00004 0.00004 -1.43336 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-6.892639D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -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) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -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) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1071 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8762 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9083 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7404 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.96 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.304 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1257 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.546 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0415 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2053 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7149 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2307 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9397 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8294 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0508 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4083 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5115 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9013 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.2468 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7514 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.583 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5704 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9242 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3249 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7406 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9831 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8312 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4167 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7833 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2367 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5562 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2506 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7526 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6642 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1622 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6226 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.717 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4626 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1978 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.974 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.246 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.525 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2549 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8332 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9294 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3792 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8582 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2863 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2329 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9574 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.516 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.5694 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2403 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0305 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8402 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7588 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1119 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8296 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1208 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9176 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4233 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6264 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8296 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7617 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5778 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.109 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5514 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.8328 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.4321 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.6075 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.7932 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.7083 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.891 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.2324 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.4174 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.2782 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6757 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -82.1278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RPM6|ZDO|C8H8O2S1|JX3515|13-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-6.2784426695,-1.3797374459,-0.2113924858|C, -4.8894399129,-1.3605518077,-0.077576662|C,-4.2107125057,-0.1423265235 ,0.0971980255|C,-4.9449855721,1.0595650367,0.1150736744|C,-6.338730626 9,1.0320068947,-0.0228285796|C,-7.0058287051,-0.18457531,-0.1777462531 |H,-2.2617027342,-1.0685872278,-0.0381530471|H,-6.7980056255,-2.328280 8265,-0.3410471251|H,-4.3318381514,-2.2949372956,-0.1008218117|C,-2.74 11198697,-0.1311724178,0.3001330595|C,-4.2111787284,2.3651927333,0.232 188881|H,-6.9047850133,1.9628421522,-0.0113818814|H,-8.0895021796,-0.2 030464203,-0.2777567627|H,-3.818280285,2.5418042959,1.2520066245|O,-3. 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 12:35:51 2018.