Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9300. 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 14-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\Chelotropic\minimum_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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 -1.54156 -0.74345 0. C -0.09578 -0.74345 0. C 0.60291 0.44699 0. C -0.12358 1.64947 0.00013 C -1.51355 1.64947 0.00025 C -2.2401 0.44701 0.00025 C -2.16987 -1.99507 -0.00021 C 0.5268 -1.9404 -0.0001 H 1.7017 0.46352 -0.00015 H 0.42238 2.60472 0.00015 H -2.05955 2.60468 0.00049 H -3.33886 0.46371 0.00045 H -2.77467 -2.10041 0.87616 H 1.13466 -2.03338 0.87555 S -0.81322 -3.28737 -0.00038 O -0.8136 -4.25177 1.36301 O -0.81345 -4.25132 -1.36409 H -2.77462 -2.10013 -0.87665 H 1.1348 -2.03316 -0.87568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4005 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.3492 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.8736 estimate D2E/DX2 ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.9 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.6568 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.9396 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4808 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.1099 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.9648 estimate D2E/DX2 ! ! A20 A(1,7,15) 106.9515 estimate D2E/DX2 ! ! A21 A(1,7,18) 109.9648 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.9648 estimate D2E/DX2 ! ! A23 A(13,7,18) 109.9832 estimate D2E/DX2 ! ! A24 A(15,7,18) 109.9648 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.8267 estimate D2E/DX2 ! ! A26 A(2,8,15) 107.6673 estimate D2E/DX2 ! ! A27 A(2,8,19) 109.8267 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.8267 estimate D2E/DX2 ! ! A29 A(14,8,19) 109.8362 estimate D2E/DX2 ! ! A30 A(15,8,19) 109.8267 estimate D2E/DX2 ! ! A31 A(7,15,8) 91.2436 estimate D2E/DX2 ! ! A32 A(7,15,16) 113.4577 estimate D2E/DX2 ! ! A33 A(7,15,17) 113.4589 estimate D2E/DX2 ! ! A34 A(8,15,16) 114.1696 estimate D2E/DX2 ! ! A35 A(8,15,17) 114.1684 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9928 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9902 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0049 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9904 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0096 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.3755 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -119.3719 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.6221 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9958 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 60.6305 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.9991 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0038 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.5484 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0051 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 119.5585 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.4566 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.9899 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -60.4365 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 117.1205 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -117.1179 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -119.3729 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -2.2531 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 123.5084 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 119.3745 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -123.5058 estimate D2E/DX2 ! ! D45 D(18,7,15,17) 2.2558 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.0033 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -116.5012 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 116.4957 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.5501 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 3.0522 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -123.9508 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -119.5567 estimate D2E/DX2 ! ! D53 D(19,8,15,16) 123.9454 estimate D2E/DX2 ! ! D54 D(19,8,15,17) -3.0577 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541556 -0.743455 0.000000 2 6 0 -0.095777 -0.743455 0.000000 3 6 0 0.602911 0.446985 0.000000 4 6 0 -0.123584 1.649473 0.000130 5 6 0 -1.513547 1.649472 0.000247 6 6 0 -2.240097 0.447007 0.000252 7 6 0 -2.169874 -1.995074 -0.000214 8 6 0 0.526801 -1.940398 -0.000103 9 1 0 1.701698 0.463518 -0.000147 10 1 0 0.422383 2.604715 0.000150 11 1 0 -2.059552 2.604681 0.000485 12 1 0 -3.338859 0.463709 0.000454 13 1 0 -2.774673 -2.100407 0.876155 14 1 0 1.134659 -2.033378 0.875548 15 16 0 -0.813224 -3.287369 -0.000378 16 8 0 -0.813601 -4.251772 1.363010 17 8 0 -0.813453 -4.251317 -1.364089 18 1 0 -2.774623 -2.100132 -0.876650 19 1 0 1.134797 -2.033156 -0.875681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.400476 2.422483 3.694859 4.179716 3.703172 8 C 2.389723 1.349177 2.388596 3.648312 4.129188 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.032128 3.128170 4.320292 4.675178 4.052067 14 H 3.097195 1.986066 2.683569 3.989101 4.619798 15 S 2.646124 2.643148 3.993851 4.984779 4.986267 16 O 3.833537 3.831626 5.093390 6.095758 6.096863 17 O 3.833532 3.831565 5.093217 6.095600 6.096791 18 H 2.032128 3.128147 4.320192 4.675071 4.052011 19 H 3.097259 1.986066 2.683435 3.989026 4.619819 6 7 8 9 10 6 C 0.000000 7 C 2.443090 0.000000 8 C 3.654509 2.697229 0.000000 9 H 3.941830 4.586255 2.675667 0.000000 10 H 3.427025 5.279948 4.546313 2.494268 0.000000 11 H 2.165214 4.601078 5.229433 4.328000 2.481935 12 H 1.098889 2.722525 4.552259 5.040557 4.327915 13 H 2.746324 1.070000 3.419527 5.232543 5.755582 14 H 4.278719 3.418825 1.070000 2.706079 4.773423 15 S 3.997692 1.873640 1.900000 4.515970 6.020248 16 O 5.096129 2.964885 2.999534 5.515332 7.099046 17 O 5.096174 2.964906 2.999514 5.515069 7.098846 18 H 2.746378 1.070000 3.419540 5.232400 5.755451 19 H 4.278829 3.418880 1.070000 2.705794 4.773308 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 4.839013 2.767644 0.000000 14 H 5.699150 5.197461 3.909907 0.000000 15 S 6.022425 4.522104 2.454480 2.476689 0.000000 16 O 7.100692 5.519896 2.951475 2.992425 1.670000 17 O 7.100671 5.520066 3.673076 3.705450 1.670000 18 H 4.839004 2.767843 1.752806 4.284524 2.454480 19 H 5.699216 5.197648 4.284554 1.751229 2.476689 16 17 18 19 16 O 0.000000 17 O 2.727099 0.000000 18 H 3.673043 2.951505 0.000000 19 H 3.705435 2.992399 3.909994 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734459 0.725236 -0.000142 2 6 0 -0.736121 -0.720542 -0.000142 3 6 0 -1.927363 -1.417862 -0.000142 4 6 0 -3.129015 -0.689985 -0.000272 5 6 0 -3.127417 0.699977 -0.000389 6 6 0 -1.924118 1.425144 -0.000394 7 6 0 0.517881 1.352114 0.000072 8 6 0 0.460106 -1.344496 -0.000039 9 1 0 -1.945159 -2.516629 0.000005 10 1 0 -4.084884 -1.234854 -0.000292 11 1 0 -4.081998 1.247079 -0.000627 12 1 0 -1.939557 2.523925 -0.000596 13 1 0 0.623909 1.956792 -0.876297 14 1 0 0.552388 -1.952461 -0.875689 15 16 0 1.808617 -0.006020 0.000236 16 8 0 2.773019 -0.006751 -1.363152 17 8 0 2.772564 -0.006899 1.363947 18 1 0 0.623634 1.956743 0.876508 19 1 0 0.552166 -1.952598 0.875539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4049116 0.6334883 0.5724898 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.387926844007 1.370497112956 -0.000268305893 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 -1.391066568100 -1.361627441656 -0.000268305893 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 -3.642187965173 -2.679370324671 -0.000268305893 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 -5.912981770845 -1.303883262784 -0.000513970291 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 -5.909961369772 1.322764405470 -0.000735068248 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 -3.636055524479 2.693132689158 -0.000744516879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.978653173641 2.555125930440 0.000135887629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.869474892791 -2.540729433235 -0.000074079841 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.675816966064 -4.755739558095 0.000009483848 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.719311998038 -2.333536239059 -0.000551764813 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.713857856463 2.356638019731 -0.001184823068 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.665231584435 4.769526854204 -0.001126241558 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 1.179017353848 3.697800885601 -1.655962023948 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 1.043861212924 -3.689615723141 -1.654813316123 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.417790501066 -0.011375482786 0.000446634195 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.240246741367 -0.012758080267 -2.575983865586 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.239386236158 -0.013036714345 2.577485436817 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.178497969285 3.697708318912 1.656360410857 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 1.043441887356 -3.689874530751 1.654529549693 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 335.9966034768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152116609902E-01 A.U. after 22 cycles NFock= 21 Conv=0.27D-08 -V/T= 1.0004 ********************************************************************** 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 -- -1.17625 -1.09033 -1.05341 -1.00354 -0.93386 Alpha occ. eigenvalues -- -0.93154 -0.89693 -0.81010 -0.76468 -0.76308 Alpha occ. eigenvalues -- -0.65504 -0.63631 -0.61342 -0.60783 -0.58812 Alpha occ. eigenvalues -- -0.55793 -0.54258 -0.52860 -0.52629 -0.52083 Alpha occ. eigenvalues -- -0.48771 -0.47964 -0.46769 -0.39540 -0.39151 Alpha occ. eigenvalues -- -0.38692 -0.38255 -0.38159 -0.36691 Alpha virt. eigenvalues -- -0.04713 -0.01948 -0.01574 0.02978 0.05832 Alpha virt. eigenvalues -- 0.06659 0.06737 0.11059 0.11324 0.13709 Alpha virt. eigenvalues -- 0.15117 0.15402 0.15586 0.16115 0.16282 Alpha virt. eigenvalues -- 0.16572 0.17762 0.18098 0.18491 0.18718 Alpha virt. eigenvalues -- 0.18894 0.19466 0.19804 0.20070 0.20074 Alpha virt. eigenvalues -- 0.20547 0.20606 0.21559 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17625 -1.09033 -1.05341 -1.00354 -0.93386 1 1 C 1S 0.41847 0.06649 0.32020 -0.20855 -0.00082 2 1PX 0.03978 -0.21476 0.02658 -0.05332 -0.19484 3 1PY -0.07277 -0.00562 0.20610 -0.00248 0.00662 4 1PZ 0.00001 -0.00003 0.00000 0.00000 -0.00004 5 2 C 1S 0.46236 0.04247 -0.30266 -0.15293 -0.00493 6 1PX 0.05162 -0.21912 -0.02495 -0.06210 0.19107 7 1PY 0.04364 0.02247 0.22283 -0.03641 0.00045 8 1PZ 0.00001 -0.00002 -0.00001 0.00000 0.00000 9 3 C 1S 0.23726 0.27894 -0.28647 0.07720 -0.37962 10 1PX 0.07984 -0.08005 -0.09586 -0.11764 0.11956 11 1PY 0.08750 0.11080 -0.00243 0.02422 -0.01717 12 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 13 4 C 1S 0.14571 0.38764 -0.07196 0.26620 -0.27223 14 1PX 0.07620 0.08965 -0.05342 0.00104 -0.08727 15 1PY 0.02528 0.07813 0.07264 0.04965 0.19329 16 1PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00002 17 5 C 1S 0.14092 0.39230 0.10872 0.23419 0.27084 18 1PX 0.07180 0.09301 0.05956 -0.01506 0.08826 19 1PY -0.02923 -0.07472 0.06352 -0.07321 0.19450 20 1PZ 0.00001 0.00001 0.00000 0.00000 -0.00002 21 6 C 1S 0.21101 0.29788 0.30466 -0.00068 0.38166 22 1PX 0.06507 -0.07276 0.08644 -0.12818 -0.11951 23 1PY -0.08670 -0.11116 -0.01438 -0.02168 -0.01505 24 1PZ 0.00002 0.00001 0.00002 -0.00001 -0.00001 25 7 C 1S 0.30633 -0.21157 0.39552 -0.09653 -0.30966 26 1PX -0.06864 -0.05624 -0.09147 0.14279 -0.02189 27 1PY -0.09831 0.06028 0.01011 -0.01486 -0.02048 28 1PZ -0.00001 -0.00001 -0.00002 0.00002 -0.00001 29 8 C 1S 0.35770 -0.23003 -0.35873 -0.05008 0.28768 30 1PX -0.09031 -0.04941 0.12193 0.12261 0.02387 31 1PY 0.10132 -0.05725 0.03227 0.00282 -0.02158 32 1PZ 0.00000 -0.00001 0.00001 0.00002 0.00000 33 9 H 1S 0.07163 0.07453 -0.12802 0.02449 -0.16154 34 10 H 1S 0.03331 0.12130 -0.02802 0.10725 -0.13151 35 11 H 1S 0.03187 0.12288 0.04016 0.09384 0.13099 36 12 H 1S 0.06022 0.08278 0.13125 -0.00963 0.16321 37 13 H 1S 0.11226 -0.07983 0.17835 -0.03841 -0.14564 38 14 H 1S 0.13318 -0.08773 -0.16529 -0.01496 0.13528 39 15 S 1S 0.26999 -0.36977 0.07963 0.48994 0.00708 40 1PX -0.11409 0.04237 0.00400 0.19733 0.01431 41 1PY -0.00248 -0.00052 0.11466 -0.00673 -0.13671 42 1PZ -0.00002 0.00001 0.00000 0.00003 0.00001 43 1D 0 -0.01074 0.00217 0.00130 0.03448 0.00265 44 1D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00739 -0.00602 0.00096 0.01238 0.00168 47 1D-2 0.00056 0.00004 -0.02341 0.00121 0.02837 48 16 O 1S 0.03674 -0.11571 0.03565 0.39909 0.02319 49 1PX -0.03522 0.05898 -0.01408 -0.10489 -0.00274 50 1PY -0.00021 -0.00014 0.01409 -0.00084 -0.02010 51 1PZ 0.03246 -0.07362 0.01967 0.17499 0.00642 52 17 O 1S 0.03674 -0.11571 0.03564 0.39909 0.02326 53 1PX -0.03521 0.05895 -0.01407 -0.10484 -0.00275 54 1PY -0.00020 -0.00015 0.01410 -0.00083 -0.02010 55 1PZ -0.03247 0.07364 -0.01967 -0.17503 -0.00643 56 18 H 1S 0.11225 -0.07983 0.17835 -0.03840 -0.14565 57 19 H 1S 0.13318 -0.08773 -0.16530 -0.01496 0.13528 6 7 8 9 10 O O O O O Eigenvalues -- -0.93154 -0.89693 -0.81010 -0.76468 -0.76308 1 1 C 1S 0.00000 -0.21314 0.20429 -0.18656 -0.14554 2 1PX 0.00001 0.18253 0.06827 0.15305 -0.07721 3 1PY 0.00000 0.05150 -0.33872 -0.10536 -0.13197 4 1PZ 0.01494 0.00003 0.00002 0.00005 0.00000 5 2 C 1S 0.00000 -0.20496 0.19761 0.23182 0.05748 6 1PX -0.00001 0.19445 0.07371 -0.04906 -0.17185 7 1PY 0.00000 -0.05791 0.34623 -0.14966 0.00802 8 1PZ 0.01534 0.00001 0.00000 0.00001 0.00000 9 3 C 1S 0.00002 -0.16762 -0.28301 0.00086 0.15179 10 1PX -0.00001 -0.15934 0.00353 0.30116 0.10344 11 1PY 0.00000 -0.02229 0.18539 0.01403 0.01767 12 1PZ 0.00386 -0.00001 -0.00002 0.00001 0.00001 13 4 C 1S 0.00001 0.30427 0.08253 -0.20944 -0.20237 14 1PX 0.00000 -0.14520 -0.09138 -0.01482 0.15873 15 1PY -0.00001 0.13001 0.16625 0.21512 -0.00763 16 1PZ 0.00098 -0.00002 -0.00002 -0.00002 0.00001 17 5 C 1S -0.00002 0.32155 0.06752 0.28710 0.03474 18 1PX 0.00000 -0.14138 -0.09171 -0.10939 0.11220 19 1PY -0.00001 -0.11751 -0.17636 0.12325 0.16858 20 1PZ 0.00096 -0.00001 0.00001 -0.00003 -0.00001 21 6 C 1S -0.00002 -0.15042 -0.28544 -0.12645 0.08580 22 1PX 0.00001 -0.17138 0.01832 -0.26881 -0.17046 23 1PY 0.00000 0.02167 -0.18427 0.00981 -0.00729 24 1PZ 0.00375 -0.00002 0.00002 -0.00003 -0.00002 25 7 C 1S 0.00002 0.21193 -0.17031 0.23039 -0.03506 26 1PX -0.00001 0.09699 -0.04688 0.11665 0.26404 27 1PY 0.00000 0.00383 -0.21553 0.13247 -0.11711 28 1PZ 0.04640 0.00002 -0.00001 0.00004 0.00005 29 8 C 1S -0.00002 0.22198 -0.15296 -0.13907 -0.18984 30 1PX -0.00001 0.10010 -0.03416 -0.28421 0.07673 31 1PY 0.00000 -0.00850 0.22552 0.01143 0.16510 32 1PZ 0.04445 0.00001 -0.00001 -0.00002 0.00004 33 9 H 1S 0.00001 -0.05877 -0.23507 -0.01307 0.05509 34 10 H 1S 0.00001 0.17018 0.03386 -0.14995 -0.17117 35 11 H 1S -0.00001 0.17913 0.02418 0.22203 0.00735 36 12 H 1S -0.00001 -0.05157 -0.23546 -0.04648 0.03569 37 13 H 1S -0.02175 0.09997 -0.15258 0.15845 -0.03775 38 14 H 1S -0.02080 0.10506 -0.14707 -0.08601 -0.13778 39 15 S 1S 0.00000 0.06191 0.03188 -0.20360 0.42776 40 1PX -0.00006 -0.21287 -0.02622 0.05085 -0.09724 41 1PY -0.00001 0.00096 -0.00834 0.17946 0.08098 42 1PZ 0.36723 -0.00003 0.00000 0.00002 -0.00001 43 1D 0 0.00002 -0.03444 -0.00047 0.00463 -0.00962 44 1D+1 0.06761 0.00001 0.00000 0.00000 0.00000 45 1D-1 -0.00006 0.00000 0.00000 -0.00001 0.00000 46 1D+2 -0.00001 -0.01483 0.01441 0.00146 -0.00543 47 1D-2 -0.00001 0.00012 0.00133 -0.03094 -0.01436 48 16 O 1S -0.63277 -0.30180 -0.00001 0.17417 -0.37165 49 1PX 0.11713 0.00823 -0.00497 0.04250 -0.08999 50 1PY -0.00007 0.00025 -0.00171 0.03853 0.01726 51 1PZ -0.11378 -0.05221 0.00350 -0.04930 0.10705 52 17 O 1S 0.63278 -0.30179 -0.00002 0.17416 -0.37165 53 1PX -0.11709 0.00821 -0.00497 0.04248 -0.08995 54 1PY 0.00008 0.00025 -0.00171 0.03852 0.01727 55 1PZ -0.11383 0.05221 -0.00350 0.04932 -0.10708 56 18 H 1S 0.02177 0.09997 -0.15257 0.15846 -0.03774 57 19 H 1S 0.02078 0.10506 -0.14709 -0.08599 -0.13776 11 12 13 14 15 O O O O O Eigenvalues -- -0.65504 -0.63631 -0.61342 -0.60783 -0.58812 1 1 C 1S 0.04264 0.00006 0.19335 0.10031 0.00003 2 1PX 0.21773 0.00000 0.19116 -0.11843 -0.00005 3 1PY -0.02564 0.00003 0.05159 0.20985 0.00003 4 1PZ 0.00001 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19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.41343 52 17 O 1S 0.00000 1.95240 53 1PX 0.00000 0.00000 1.62723 54 1PY 0.00000 0.00000 0.00000 1.85357 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.41320 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 0.77839 57 19 H 1S 0.00000 0.77660 Gross orbital populations: 1 1 1 C 1S 1.06775 2 1PX 0.93766 3 1PY 0.95187 4 1PZ 1.02612 5 2 C 1S 1.05738 6 1PX 0.94752 7 1PY 0.95551 8 1PZ 1.01927 9 3 C 1S 1.10610 10 1PX 0.97298 11 1PY 1.07044 12 1PZ 1.01526 13 4 C 1S 1.10710 14 1PX 1.04170 15 1PY 0.99491 16 1PZ 0.98772 17 5 C 1S 1.10691 18 1PX 1.04162 19 1PY 0.99569 20 1PZ 0.99325 21 6 C 1S 1.10610 22 1PX 0.97268 23 1PY 1.07084 24 1PZ 1.00870 25 7 C 1S 1.11882 26 1PX 1.11996 27 1PY 1.18657 28 1PZ 1.23668 29 8 C 1S 1.11131 30 1PX 1.12737 31 1PY 1.19011 32 1PZ 1.23535 33 9 H 1S 0.83916 34 10 H 1S 0.84658 35 11 H 1S 0.84593 36 12 H 1S 0.83913 37 13 H 1S 0.77839 38 14 H 1S 0.77660 39 15 S 1S 1.42361 40 1PX 0.75052 41 1PY 0.73800 42 1PZ 0.73005 43 1D 0 0.09349 44 1D+1 0.07707 45 1D-1 0.03688 46 1D+2 0.01075 47 1D-2 0.08481 48 16 O 1S 1.95240 49 1PX 1.62700 50 1PY 1.85357 51 1PZ 1.41343 52 17 O 1S 1.95240 53 1PX 1.62723 54 1PY 1.85357 55 1PZ 1.41320 56 18 H 1S 0.77839 57 19 H 1S 0.77660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.983394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.979679 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164770 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.131428 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137475 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158314 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.662024 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.664145 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839165 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846578 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845930 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839131 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.778390 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.776602 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.945177 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.846403 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.846402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.778389 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.776604 Mulliken charges: 1 1 C 0.016606 2 C 0.020321 3 C -0.164770 4 C -0.131428 5 C -0.137475 6 C -0.158314 7 C -0.662024 8 C -0.664145 9 H 0.160835 10 H 0.153422 11 H 0.154070 12 H 0.160869 13 H 0.221610 14 H 0.223398 15 S 2.054823 16 O -0.846403 17 O -0.846402 18 H 0.221611 19 H 0.223396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016606 2 C 0.020321 3 C -0.003935 4 C 0.021994 5 C 0.016595 6 C 0.002555 7 C -0.218803 8 C -0.217351 15 S 2.054823 16 O -0.846403 17 O -0.846402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0284 Y= 0.0057 Z= -0.0013 Tot= 8.0284 N-N= 3.359966034768D+02 E-N=-6.000438275234D+02 KE=-3.403777571220D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176251 -1.137759 2 O -1.090330 -1.028398 3 O -1.053406 -1.034576 4 O -1.003544 -0.852503 5 O -0.933856 -0.918265 6 O -0.931538 -0.759700 7 O -0.896932 -0.840866 8 O -0.810098 -0.778706 9 O -0.764683 -0.714208 10 O -0.763080 -0.673587 11 O -0.655036 -0.617150 12 O -0.636306 -0.591502 13 O -0.613422 -0.591815 14 O -0.607830 -0.516662 15 O -0.588117 -0.560436 16 O -0.557926 -0.518817 17 O -0.542582 -0.491791 18 O -0.528603 -0.397666 19 O -0.526294 -0.435283 20 O -0.520834 -0.418227 21 O -0.487712 -0.457607 22 O -0.479639 -0.434219 23 O -0.467688 -0.436157 24 O -0.395400 -0.264891 25 O -0.391511 -0.279466 26 O -0.386924 -0.269417 27 O -0.382554 -0.370906 28 O -0.381588 -0.246324 29 O -0.366905 -0.381984 30 V -0.047133 -0.223562 31 V -0.019484 -0.286830 32 V -0.015743 -0.284241 33 V 0.029777 -0.150750 34 V 0.058317 -0.116773 35 V 0.066594 -0.242719 36 V 0.067370 -0.121417 37 V 0.110592 -0.195836 38 V 0.113244 -0.191344 39 V 0.137087 -0.204340 40 V 0.151175 -0.200757 41 V 0.154015 -0.183505 42 V 0.155858 -0.191514 43 V 0.161152 -0.252773 44 V 0.162824 -0.252200 45 V 0.165717 -0.200152 46 V 0.177620 -0.238784 47 V 0.180975 -0.142651 48 V 0.184913 -0.248892 49 V 0.187176 -0.129111 50 V 0.188937 -0.129011 51 V 0.194663 -0.240348 52 V 0.198039 -0.239548 53 V 0.200701 -0.228907 54 V 0.200742 -0.224233 55 V 0.205475 -0.196483 56 V 0.206057 -0.121456 57 V 0.215588 -0.066365 Total kinetic energy from orbitals=-3.403777571220D+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 0.047160420 0.059715403 0.000018123 2 6 -0.079333559 0.107287317 -0.000001381 3 6 0.003384895 0.020535868 -0.000001276 4 6 0.003305839 0.008649122 -0.000001892 5 6 -0.003074710 0.008631541 0.000017103 6 6 -0.004019787 0.013369272 -0.000002910 7 6 0.013700437 -0.088537849 -0.000010796 8 6 0.012349039 -0.145488162 -0.000017615 9 1 -0.005053617 0.000527652 0.000004528 10 1 -0.002377795 -0.003978203 -0.000000803 11 1 0.002363097 -0.004039274 -0.000005993 12 1 0.005052143 0.000281371 -0.000004669 13 1 -0.017868217 -0.009952050 0.016976605 14 1 0.019875405 -0.013128101 0.018715822 15 16 0.000993343 -0.112305424 -0.000018735 16 8 0.000772007 0.090768799 -0.108100817 17 8 0.000759375 0.090732687 0.108131413 18 1 -0.017867000 -0.009945075 -0.016980884 19 1 0.019878685 -0.013124895 -0.018715821 ------------------------------------------------------------------- Cartesian Forces: Max 0.145488162 RMS 0.043838934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148087365 RMS 0.026908102 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00656 0.01702 0.01981 0.02084 0.02127 Eigenvalues --- 0.02133 0.02188 0.02217 0.02232 0.02323 Eigenvalues --- 0.03261 0.05142 0.05885 0.06039 0.06757 Eigenvalues --- 0.07752 0.08243 0.08890 0.09178 0.09522 Eigenvalues --- 0.10954 0.12552 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19951 0.21318 0.22000 0.22565 Eigenvalues --- 0.23453 0.24193 0.24680 0.33654 0.33655 Eigenvalues --- 0.33803 0.33805 0.35768 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39757 0.39757 0.41982 Eigenvalues --- 0.43667 0.43802 0.46219 0.47673 0.48700 Eigenvalues --- 0.53041 RFO step: Lambda=-1.43126893D-01 EMin= 6.55649871D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.04131917 RMS(Int)= 0.00045390 Iteration 2 RMS(Cart)= 0.00068129 RMS(Int)= 0.00009012 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00009012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 -0.01034 0.00000 -0.00776 -0.00780 2.72433 R2 2.60834 0.01656 0.00000 0.01534 0.01534 2.62368 R3 2.64652 0.08691 0.00000 0.08385 0.08386 2.73038 R4 2.60845 0.02254 0.00000 0.02132 0.02132 2.62976 R5 2.54957 0.14809 0.00000 0.12736 0.12731 2.67689 R6 2.65490 0.00251 0.00000 0.00240 0.00240 2.65730 R7 2.07664 -0.00505 0.00000 -0.00613 -0.00613 2.07051 R8 2.62665 -0.00169 0.00000 -0.00221 -0.00220 2.62444 R9 2.07919 -0.00463 0.00000 -0.00564 -0.00564 2.07354 R10 2.65491 0.00282 0.00000 0.00221 0.00222 2.65713 R11 2.07917 -0.00468 0.00000 -0.00570 -0.00570 2.07347 R12 2.07660 -0.00505 0.00000 -0.00613 -0.00613 2.07047 R13 2.02201 0.02498 0.00000 0.02832 0.02832 2.05033 R14 3.54067 -0.02971 0.00000 -0.05503 -0.05498 3.48569 R15 2.02201 0.02498 0.00000 0.02832 0.02832 2.05033 R16 2.02201 0.02775 0.00000 0.03146 0.03146 2.05346 R17 3.59048 -0.03975 0.00000 -0.06870 -0.06870 3.52178 R18 2.02201 0.02775 0.00000 0.03146 0.03146 2.05346 R19 3.15584 -0.14067 0.00000 -0.15202 -0.15202 3.00382 R20 3.15584 -0.14067 0.00000 -0.15202 -0.15202 3.00382 A1 2.10144 -0.00254 0.00000 -0.00307 -0.00303 2.09840 A2 2.03605 -0.00760 0.00000 -0.01003 -0.01013 2.02592 A3 2.14570 0.01015 0.00000 0.01309 0.01317 2.15887 A4 2.10154 -0.00508 0.00000 -0.00939 -0.00934 2.09220 A5 2.05043 -0.01380 0.00000 -0.01293 -0.01309 2.03734 A6 2.13122 0.01887 0.00000 0.02232 0.02243 2.15365 A7 2.06738 0.00554 0.00000 0.01059 0.01056 2.07794 A8 2.11658 -0.00214 0.00000 -0.00409 -0.00407 2.11251 A9 2.09922 -0.00340 0.00000 -0.00650 -0.00649 2.09274 A10 2.11427 -0.00208 0.00000 -0.00366 -0.00368 2.11059 A11 2.07888 0.00113 0.00000 0.00201 0.00202 2.08091 A12 2.09003 0.00094 0.00000 0.00165 0.00166 2.09169 A13 2.11431 -0.00178 0.00000 -0.00400 -0.00401 2.11030 A14 2.09008 0.00084 0.00000 0.00191 0.00191 2.09199 A15 2.07880 0.00094 0.00000 0.00209 0.00210 2.08090 A16 2.06743 0.00593 0.00000 0.00952 0.00951 2.07694 A17 2.11664 -0.00259 0.00000 -0.00405 -0.00404 2.11260 A18 2.09911 -0.00334 0.00000 -0.00548 -0.00547 2.09364 A19 1.91925 0.00481 0.00000 0.01446 0.01443 1.93368 A20 1.86666 -0.00113 0.00000 -0.00854 -0.00854 1.85812 A21 1.91925 0.00481 0.00000 0.01446 0.01443 1.93368 A22 1.91925 -0.00260 0.00000 -0.00522 -0.00519 1.91406 A23 1.91957 -0.00319 0.00000 -0.00975 -0.00991 1.90966 A24 1.91925 -0.00260 0.00000 -0.00522 -0.00519 1.91406 A25 1.91684 0.01120 0.00000 0.02210 0.02200 1.93883 A26 1.87915 -0.01606 0.00000 -0.01796 -0.01801 1.86114 A27 1.91684 0.01120 0.00000 0.02210 0.02200 1.93883 A28 1.91684 -0.00050 0.00000 -0.00742 -0.00729 1.90955 A29 1.91700 -0.00540 0.00000 -0.01134 -0.01173 1.90528 A30 1.91684 -0.00050 0.00000 -0.00742 -0.00729 1.90955 A31 1.59250 0.03860 0.00000 0.04946 0.04977 1.64227 A32 1.98021 -0.01403 0.00000 -0.01837 -0.01817 1.96204 A33 1.98023 -0.01403 0.00000 -0.01837 -0.01817 1.96206 A34 1.99264 -0.01470 0.00000 -0.02075 -0.02065 1.97199 A35 1.99262 -0.01470 0.00000 -0.02075 -0.02065 1.97197 A36 1.91063 0.01816 0.00000 0.02698 0.02666 1.93729 D1 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D2 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D3 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D4 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14143 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D8 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D9 2.08350 -0.00112 0.00000 -0.00327 -0.00333 2.08016 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.08343 0.00112 0.00000 0.00327 0.00334 -2.08009 D12 -1.05806 -0.00112 0.00000 -0.00327 -0.00334 -1.06139 D13 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D14 1.05820 0.00112 0.00000 0.00327 0.00333 1.06154 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D18 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D19 -2.08651 0.00378 0.00000 0.00703 0.00723 -2.07929 D20 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D21 2.08669 -0.00378 0.00000 -0.00703 -0.00722 2.07946 D22 1.05517 0.00377 0.00000 0.00702 0.00722 1.06239 D23 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D24 -1.05482 -0.00378 0.00000 -0.00703 -0.00723 -1.06205 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D28 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D31 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D33 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D34 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 2.04414 -0.00064 0.00000 -0.00306 -0.00314 2.04100 D39 -2.04409 0.00064 0.00000 0.00306 0.00314 -2.04095 D40 -2.08345 -0.00366 0.00000 -0.00943 -0.00942 -2.09287 D41 -0.03932 -0.00431 0.00000 -0.01249 -0.01256 -0.05189 D42 2.15563 -0.00302 0.00000 -0.00637 -0.00628 2.14935 D43 2.08348 0.00366 0.00000 0.00943 0.00942 2.09289 D44 -2.15558 0.00301 0.00000 0.00637 0.00627 -2.14931 D45 0.03937 0.00430 0.00000 0.01249 0.01256 0.05193 D46 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D47 -2.03333 -0.00036 0.00000 0.00045 0.00057 -2.03276 D48 2.03323 0.00036 0.00000 -0.00045 -0.00057 2.03267 D49 2.08654 0.00367 0.00000 0.01174 0.01173 2.09827 D50 0.05327 0.00331 0.00000 0.01219 0.01229 0.06556 D51 -2.16335 0.00403 0.00000 0.01129 0.01116 -2.15219 D52 -2.08666 -0.00367 0.00000 -0.01174 -0.01173 -2.09839 D53 2.16325 -0.00403 0.00000 -0.01129 -0.01116 2.15209 D54 -0.05337 -0.00331 0.00000 -0.01220 -0.01230 -0.06566 Item Value Threshold Converged? Maximum Force 0.148087 0.000450 NO RMS Force 0.026908 0.000300 NO Maximum Displacement 0.171384 0.001800 NO RMS Displacement 0.041337 0.001200 NO Predicted change in Energy=-6.575801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537852 -0.732003 0.000001 2 6 0 -0.096198 -0.731833 -0.000003 3 6 0 0.596818 0.474943 0.000002 4 6 0 -0.129004 1.679320 0.000137 5 6 0 -1.517796 1.675740 0.000255 6 6 0 -2.237005 0.467504 0.000251 7 6 0 -2.172812 -2.029858 -0.000217 8 6 0 0.541114 -1.996918 -0.000113 9 1 0 1.692259 0.497325 -0.000140 10 1 0 0.414606 2.632468 0.000159 11 1 0 -2.066575 2.625876 0.000485 12 1 0 -3.332542 0.482929 0.000444 13 1 0 -2.786352 -2.158600 0.885329 14 1 0 1.157848 -2.124068 0.885479 15 16 0 -0.813562 -3.276772 -0.000375 16 8 0 -0.816969 -4.177331 1.309460 17 8 0 -0.816832 -4.176897 -1.310508 18 1 0 -2.786304 -2.158323 -0.885837 19 1 0 1.157984 -2.123849 -0.885641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441654 0.000000 3 C 2.452251 1.391610 0.000000 4 C 2.792729 2.411376 1.406181 0.000000 5 C 2.407827 2.795952 2.431771 1.388796 0.000000 6 C 1.388392 2.453867 2.833834 2.431495 1.406093 7 C 1.444853 2.448917 3.734284 4.234992 3.763045 8 C 2.433539 1.416548 2.472489 3.736815 4.210408 9 H 3.456135 2.170117 1.095669 2.171201 3.419520 10 H 3.889956 3.402858 2.165206 1.097271 2.156271 11 H 3.399250 3.893147 3.423475 2.156421 1.097232 12 H 2.167250 3.456815 3.929369 3.419650 2.171659 13 H 2.092304 3.171184 4.377807 4.751284 4.134581 14 H 3.160492 2.072445 2.802442 4.111640 4.730881 15 S 2.645835 2.644112 4.008059 5.003146 5.002332 16 O 3.755614 3.755750 5.035586 6.040528 6.038511 17 O 3.755609 3.755690 5.035420 6.040379 6.038445 18 H 2.092302 3.171158 4.377707 4.751178 4.134527 19 H 3.160558 2.072447 2.802318 4.111573 4.730908 6 7 8 9 10 6 C 0.000000 7 C 2.498187 0.000000 8 C 3.713667 2.714126 0.000000 9 H 3.929377 4.617946 2.747069 0.000000 10 H 3.423173 5.332168 4.631115 2.488218 0.000000 11 H 2.165091 4.656946 5.307568 4.319672 2.481190 12 H 1.095646 2.767503 4.599441 5.024822 4.319912 13 H 2.825167 1.084988 3.447054 5.281662 5.829579 14 H 4.361754 3.447699 1.086646 2.818088 4.894981 15 S 4.005720 1.844547 1.863645 4.530227 6.035521 16 O 5.030410 2.857482 2.883326 5.464768 7.043040 17 O 5.030451 2.857502 2.883307 5.464518 7.042850 18 H 2.825216 1.084988 3.447067 5.281520 5.829450 19 H 4.361865 3.447755 1.086646 2.817821 4.894875 11 12 13 14 15 11 H 0.000000 12 H 2.488955 0.000000 13 H 4.918561 2.838842 0.000000 14 H 5.808794 5.267193 3.944351 0.000000 15 S 6.034177 4.525551 2.434477 2.449474 0.000000 16 O 7.039784 5.455241 2.851952 2.880199 1.589555 17 O 7.039765 5.455399 3.574106 3.596641 1.589555 18 H 4.918550 2.839028 1.771166 4.323780 2.434478 19 H 5.808863 5.267377 4.323810 1.771120 2.449474 16 17 18 19 16 O 0.000000 17 O 2.619968 0.000000 18 H 3.574074 2.851984 0.000000 19 H 3.596623 2.880177 3.944439 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731009 0.720228 -0.000140 2 6 0 -0.731224 -0.721425 -0.000136 3 6 0 -1.938021 -1.414405 -0.000141 4 6 0 -3.142376 -0.688545 -0.000276 5 6 0 -3.138753 0.700247 -0.000394 6 6 0 -1.930494 1.419419 -0.000389 7 6 0 0.566866 1.355148 0.000078 8 6 0 0.533842 -1.358777 -0.000026 9 1 0 -1.960438 -2.509845 0.000001 10 1 0 -4.095541 -1.232126 -0.000297 11 1 0 -4.088872 1.249056 -0.000624 12 1 0 -1.945886 2.514956 -0.000583 13 1 0 0.695627 1.968684 -0.885468 14 1 0 0.660972 -1.975515 -0.885618 15 16 0 1.813737 -0.004140 0.000236 16 8 0 2.714296 -0.000762 -1.309599 17 8 0 2.713862 -0.000899 1.310369 18 1 0 0.695349 1.968636 0.885698 19 1 0 0.660753 -1.975651 0.885502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4535091 0.6411124 0.5755036 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 336.7867011573 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:\Y3\TS\Exercise 3\Chelotropic\minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000581 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.529574619504E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9984 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 0.027238313 0.028396142 0.000012203 2 6 -0.037883244 0.050692182 -0.000005818 3 6 -0.001268034 0.005109443 -0.000001081 4 6 0.005119566 0.003353571 -0.000002362 5 6 -0.004950267 0.003689247 0.000015235 6 6 -0.000234655 0.004428930 -0.000004503 7 6 0.021236087 -0.048348983 -0.000004267 8 6 -0.011751396 -0.073831001 -0.000010665 9 1 -0.003807660 -0.000492345 0.000003972 10 1 -0.001504256 -0.003024259 -0.000000725 11 1 0.001523718 -0.003012856 -0.000005191 12 1 0.003666124 -0.000370801 -0.000004260 13 1 -0.011668932 -0.004666443 0.008730070 14 1 0.011585499 -0.005561722 0.008589337 15 16 0.000752332 -0.085150190 -0.000014193 16 8 0.001018943 0.069519624 -0.081867108 17 8 0.001009309 0.069492507 0.081890439 18 1 -0.011668303 -0.004662484 -0.008732365 19 1 0.011586856 -0.005560563 -0.008588718 ------------------------------------------------------------------- Cartesian Forces: Max 0.085150190 RMS 0.028214311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106849175 RMS 0.017143142 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.82D-02 DEPred=-6.58D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0816D-01 Trust test= 1.04D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.507 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.69026. Iteration 1 RMS(Cart)= 0.06484351 RMS(Int)= 0.00799830 Iteration 2 RMS(Cart)= 0.00808160 RMS(Int)= 0.00040811 Iteration 3 RMS(Cart)= 0.00001491 RMS(Int)= 0.00040781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72433 -0.01167 -0.01318 0.00000 -0.01336 2.71097 R2 2.62368 0.00360 0.02593 0.00000 0.02593 2.64962 R3 2.73038 0.03773 0.14175 0.00000 0.14183 2.87221 R4 2.62976 0.00319 0.03603 0.00000 0.03600 2.66576 R5 2.67689 0.06179 0.21519 0.00000 0.21497 2.89186 R6 2.65730 -0.00108 0.00406 0.00000 0.00405 2.66135 R7 2.07051 -0.00382 -0.01036 0.00000 -0.01036 2.06016 R8 2.62444 0.00086 -0.00373 0.00000 -0.00371 2.62074 R9 2.07354 -0.00337 -0.00954 0.00000 -0.00954 2.06400 R10 2.65713 -0.00079 0.00375 0.00000 0.00378 2.66091 R11 2.07347 -0.00337 -0.00964 0.00000 -0.00964 2.06383 R12 2.07047 -0.00367 -0.01036 0.00000 -0.01036 2.06011 R13 2.05033 0.01428 0.04787 0.00000 0.04787 2.09820 R14 3.48569 -0.02659 -0.09293 0.00000 -0.09270 3.39299 R15 2.05033 0.01428 0.04787 0.00000 0.04787 2.09820 R16 2.05346 0.01423 0.05317 0.00000 0.05317 2.10663 R17 3.52178 -0.03314 -0.11612 0.00000 -0.11611 3.40567 R18 2.05346 0.01423 0.05317 0.00000 0.05317 2.10663 R19 3.00382 -0.10685 -0.25695 0.00000 -0.25695 2.74687 R20 3.00382 -0.10685 -0.25695 0.00000 -0.25695 2.74687 A1 2.09840 -0.00031 -0.00513 0.00000 -0.00500 2.09341 A2 2.02592 -0.00338 -0.01712 0.00000 -0.01757 2.00834 A3 2.15887 0.00369 0.02225 0.00000 0.02257 2.18144 A4 2.09220 -0.00057 -0.01578 0.00000 -0.01554 2.07666 A5 2.03734 -0.00608 -0.02212 0.00000 -0.02286 2.01447 A6 2.15365 0.00665 0.03791 0.00000 0.03840 2.19205 A7 2.07794 0.00280 0.01785 0.00000 0.01770 2.09564 A8 2.11251 -0.00183 -0.00688 0.00000 -0.00681 2.10570 A9 2.09274 -0.00097 -0.01097 0.00000 -0.01089 2.08184 A10 2.11059 -0.00216 -0.00622 0.00000 -0.00632 2.10427 A11 2.08091 0.00088 0.00342 0.00000 0.00347 2.08437 A12 2.09169 0.00128 0.00280 0.00000 0.00285 2.09455 A13 2.11030 -0.00229 -0.00678 0.00000 -0.00685 2.10345 A14 2.09199 0.00134 0.00323 0.00000 0.00326 2.09525 A15 2.08090 0.00095 0.00355 0.00000 0.00358 2.08448 A16 2.07694 0.00252 0.01607 0.00000 0.01600 2.09294 A17 2.11260 -0.00159 -0.00682 0.00000 -0.00679 2.10582 A18 2.09364 -0.00093 -0.00925 0.00000 -0.00921 2.08443 A19 1.93368 0.00300 0.02439 0.00000 0.02421 1.95789 A20 1.85812 -0.00391 -0.01443 0.00000 -0.01435 1.84377 A21 1.93368 0.00300 0.02439 0.00000 0.02421 1.95788 A22 1.91406 0.00071 -0.00877 0.00000 -0.00865 1.90541 A23 1.90966 -0.00347 -0.01675 0.00000 -0.01748 1.89218 A24 1.91406 0.00071 -0.00877 0.00000 -0.00865 1.90541 A25 1.93883 0.00501 0.03718 0.00000 0.03667 1.97550 A26 1.86114 -0.00896 -0.03044 0.00000 -0.03065 1.83049 A27 1.93883 0.00501 0.03718 0.00000 0.03667 1.97550 A28 1.90955 0.00152 -0.01232 0.00000 -0.01165 1.89790 A29 1.90528 -0.00416 -0.01982 0.00000 -0.02152 1.88375 A30 1.90955 0.00153 -0.01231 0.00000 -0.01165 1.89790 A31 1.64227 0.02234 0.08412 0.00000 0.08543 1.72770 A32 1.96204 -0.00866 -0.03072 0.00000 -0.02979 1.93225 A33 1.96206 -0.00866 -0.03072 0.00000 -0.02979 1.93227 A34 1.97199 -0.00954 -0.03490 0.00000 -0.03438 1.93761 A35 1.97197 -0.00954 -0.03490 0.00000 -0.03438 1.93759 A36 1.93729 0.01343 0.04506 0.00000 0.04359 1.98088 D1 -0.00020 0.00000 0.00002 0.00000 0.00002 -0.00018 D2 3.14147 0.00000 0.00001 0.00000 0.00001 3.14148 D3 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D4 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D5 0.00020 0.00000 -0.00002 0.00000 -0.00002 0.00018 D6 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14141 D7 -3.14143 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D8 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D9 2.08016 0.00016 -0.00564 0.00000 -0.00592 2.07424 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D11 -2.08009 -0.00016 0.00564 0.00000 0.00593 -2.07417 D12 -1.06139 0.00016 -0.00564 0.00000 -0.00593 -1.06732 D13 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D14 1.06154 -0.00016 0.00563 0.00000 0.00592 1.06746 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14146 D17 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D18 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00006 D19 -2.07929 0.00081 0.01221 0.00000 0.01308 -2.06621 D20 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D21 2.07946 -0.00081 -0.01221 0.00000 -0.01307 2.06639 D22 1.06239 0.00081 0.01221 0.00000 0.01307 1.07546 D23 -3.14142 0.00000 -0.00001 0.00000 -0.00001 -3.14143 D24 -1.06205 -0.00081 -0.01222 0.00000 -0.01308 -1.07513 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D28 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D29 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D30 3.14146 0.00000 0.00002 0.00000 0.00002 3.14148 D31 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D32 -0.00012 0.00000 0.00002 0.00000 0.00002 -0.00011 D33 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00009 D34 3.14149 0.00000 0.00002 0.00000 0.00002 3.14150 D35 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D36 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.04100 -0.00205 -0.00531 0.00000 -0.00567 2.03533 D39 -2.04095 0.00205 0.00531 0.00000 0.00567 -2.03529 D40 -2.09287 -0.00169 -0.01592 0.00000 -0.01586 -2.10872 D41 -0.05189 -0.00374 -0.02123 0.00000 -0.02152 -0.07341 D42 2.14935 0.00036 -0.01061 0.00000 -0.01019 2.13916 D43 2.09289 0.00169 0.01592 0.00000 0.01586 2.10875 D44 -2.14931 -0.00036 0.01060 0.00000 0.01019 -2.13912 D45 0.05193 0.00374 0.02123 0.00000 0.02152 0.07345 D46 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D47 -2.03276 0.00114 0.00096 0.00000 0.00149 -2.03128 D48 2.03267 -0.00114 -0.00096 0.00000 -0.00149 2.03118 D49 2.09827 0.00162 0.01982 0.00000 0.01975 2.11802 D50 0.06556 0.00276 0.02078 0.00000 0.02124 0.08680 D51 -2.15219 0.00048 0.01886 0.00000 0.01826 -2.13393 D52 -2.09839 -0.00162 -0.01982 0.00000 -0.01975 -2.11814 D53 2.15209 -0.00048 -0.01886 0.00000 -0.01827 2.13383 D54 -0.06566 -0.00276 -0.02078 0.00000 -0.02124 -0.08690 Item Value Threshold Converged? Maximum Force 0.106849 0.000450 NO RMS Force 0.017143 0.000300 NO Maximum Displacement 0.293983 0.001800 NO RMS Displacement 0.069966 0.001200 NO Predicted change in Energy=-4.484075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531116 -0.711112 0.000003 2 6 0 -0.096532 -0.710575 -0.000008 3 6 0 0.586566 0.523663 0.000005 4 6 0 -0.138059 1.731262 0.000149 5 6 0 -1.524861 1.721571 0.000268 6 6 0 -2.231429 0.503586 0.000248 7 6 0 -2.174613 -2.088078 -0.000222 8 6 0 0.560892 -2.092469 -0.000129 9 1 0 1.676284 0.555725 -0.000128 10 1 0 0.401573 2.680865 0.000173 11 1 0 -2.078330 2.663072 0.000485 12 1 0 -3.321514 0.516705 0.000428 13 1 0 -2.801443 -2.257945 0.900357 14 1 0 1.189375 -2.279633 0.901380 15 16 0 -0.813148 -3.258638 -0.000369 16 8 0 -0.820524 -4.055831 1.215085 17 8 0 -0.820405 -4.055435 -1.216083 18 1 0 -2.801399 -2.257662 -0.900884 19 1 0 1.189510 -2.279418 -0.901589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434585 0.000000 3 C 2.451377 1.410661 0.000000 4 C 2.811725 2.442189 1.408324 0.000000 5 C 2.432691 2.820542 2.427572 1.386835 0.000000 6 C 1.402116 2.456008 2.818067 2.426806 1.408093 7 C 1.519909 2.493178 3.800697 4.328384 3.864661 8 C 2.506919 1.530306 2.616258 3.887087 4.347098 9 H 3.448520 2.178621 1.090189 2.161880 3.406835 10 H 3.903946 3.427823 2.165120 1.092222 2.152066 11 H 3.418269 3.912674 3.417418 2.152423 1.092133 12 H 2.170957 3.450612 3.908086 3.407276 2.163253 13 H 2.194780 3.243695 4.475107 4.880344 4.275087 14 H 3.267080 2.219910 3.005715 4.319904 4.918202 15 S 2.646766 2.646916 4.032989 5.035360 5.030807 16 O 3.628845 3.631991 4.942478 5.952502 5.945607 17 O 3.628839 3.631931 4.942325 5.952367 5.945549 18 H 2.194775 3.243666 4.475006 4.880242 4.275035 19 H 3.267149 2.219915 3.005607 4.319852 4.918238 6 7 8 9 10 6 C 0.000000 7 C 2.592287 0.000000 8 C 3.812684 2.735508 0.000000 9 H 3.908061 4.671091 2.873505 0.000000 10 H 3.416612 5.420290 4.775992 2.478126 0.000000 11 H 2.164906 4.752126 5.438811 4.305583 2.479967 12 H 1.090163 2.846098 4.677698 4.997950 4.306386 13 H 2.959927 1.110322 3.484760 5.364480 5.954954 14 H 4.501139 3.487979 1.114783 3.014805 5.102876 15 S 4.020679 1.795494 1.802203 4.554847 6.062445 16 O 4.924913 2.680034 2.690697 5.383051 6.953604 17 O 4.924949 2.680054 2.690680 5.382824 6.953434 18 H 2.959966 1.110321 3.484774 5.364341 5.954828 19 H 4.501250 3.488036 1.114783 3.014567 5.102786 11 12 13 14 15 11 H 0.000000 12 H 2.480403 0.000000 13 H 5.054609 2.962942 0.000000 14 H 5.993317 5.383246 3.990878 0.000000 15 S 6.055357 4.532672 2.401253 2.404517 0.000000 16 O 6.942694 5.351489 2.693602 2.700553 1.453582 17 O 6.942676 5.351626 3.410982 3.417066 1.453581 18 H 5.054595 2.963106 1.801241 4.378918 2.401255 19 H 5.993391 5.383426 4.378948 1.802969 2.404519 16 17 18 19 16 O 0.000000 17 O 2.431168 0.000000 18 H 3.410954 2.693636 0.000000 19 H 3.417045 2.700538 3.990969 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727215 0.711402 -0.000137 2 6 0 -0.724245 -0.723180 -0.000125 3 6 0 -1.956809 -1.409293 -0.000139 4 6 0 -3.166176 -0.687622 -0.000283 5 6 0 -3.159875 0.699199 -0.000402 6 6 0 -1.943622 1.408743 -0.000382 7 6 0 0.648174 1.358262 0.000088 8 6 0 0.659252 -1.377223 -0.000005 9 1 0 -1.986207 -2.499086 -0.000006 10 1 0 -4.114457 -1.229574 -0.000307 11 1 0 -4.102727 1.250365 -0.000619 12 1 0 -1.959405 2.498792 -0.000562 13 1 0 0.816508 1.985506 -0.900490 14 1 0 0.847952 -2.005248 -0.901514 15 16 0 1.822059 -0.000337 0.000235 16 8 0 2.619232 0.008988 -1.215219 17 8 0 2.618835 0.008868 1.215949 18 1 0 0.816225 1.985461 0.900751 19 1 0 0.847737 -2.005383 0.901455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5431727 0.6524205 0.5793928 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 338.4938697626 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:\Y3\TS\Exercise 3\Chelotropic\minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000000 -0.001180 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952031142842E-01 A.U. after 18 cycles NFock= 17 Conv=0.18D-08 -V/T= 0.9972 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 0.003594526 -0.009280204 0.000005022 2 6 0.003787032 -0.005030618 -0.000009786 3 6 -0.007639529 -0.014944175 -0.000000751 4 6 0.008486366 -0.005553443 -0.000003198 5 6 -0.008349327 -0.004658401 0.000012060 6 6 0.005602293 -0.007762805 -0.000006463 7 6 0.018943208 0.008098596 0.000004084 8 6 -0.022028636 0.009468486 -0.000001090 9 1 -0.001489825 -0.001847358 0.000003031 10 1 -0.000007433 -0.001397197 -0.000000584 11 1 0.000077589 -0.001295583 -0.000003866 12 1 0.001226010 -0.001365773 -0.000003560 13 1 -0.002502893 0.003718669 -0.003708497 14 1 0.000531419 0.006005499 -0.005654648 15 16 0.000402353 -0.007260727 -0.000001438 16 8 0.000670521 0.011691472 0.000858519 17 8 0.000669076 0.011691737 -0.000854495 18 1 -0.002502986 0.003718136 0.003709283 19 1 0.000530237 0.006003690 0.005656376 ------------------------------------------------------------------- Cartesian Forces: Max 0.022028636 RMS 0.006284558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032207961 RMS 0.005880342 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01751 0.01989 0.02084 0.02127 Eigenvalues --- 0.02134 0.02189 0.02219 0.02232 0.02340 Eigenvalues --- 0.03356 0.05250 0.06103 0.06313 0.06315 Eigenvalues --- 0.08455 0.08536 0.08853 0.09074 0.09231 Eigenvalues --- 0.10475 0.13579 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.19871 0.21256 0.22000 0.22626 Eigenvalues --- 0.23121 0.24183 0.24681 0.33618 0.33654 Eigenvalues --- 0.33775 0.33804 0.35345 0.37198 0.37230 Eigenvalues --- 0.37230 0.37275 0.39757 0.40077 0.41908 Eigenvalues --- 0.43540 0.43854 0.46569 0.47677 0.49436 Eigenvalues --- 0.49908 RFO step: Lambda=-1.08106247D-02 EMin= 5.95563057D-03 Quartic linear search produced a step of -0.07274. Iteration 1 RMS(Cart)= 0.03874038 RMS(Int)= 0.00048299 Iteration 2 RMS(Cart)= 0.00044733 RMS(Int)= 0.00023334 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71097 -0.01419 0.00097 -0.04586 -0.04483 2.66614 R2 2.64962 -0.01526 -0.00189 -0.02756 -0.02941 2.62020 R3 2.87221 -0.02381 -0.01032 -0.03837 -0.04870 2.82351 R4 2.66576 -0.02344 -0.00262 -0.04318 -0.04576 2.62001 R5 2.89186 -0.03221 -0.01564 -0.04023 -0.05587 2.83599 R6 2.66135 -0.00733 -0.00029 -0.01390 -0.01422 2.64712 R7 2.06016 -0.00154 0.00075 -0.00528 -0.00453 2.05563 R8 2.62074 0.00536 0.00027 0.01277 0.01297 2.63370 R9 2.06400 -0.00122 0.00069 -0.00431 -0.00362 2.06038 R10 2.66091 -0.00685 -0.00027 -0.01203 -0.01235 2.64856 R11 2.06383 -0.00116 0.00070 -0.00415 -0.00345 2.06038 R12 2.06011 -0.00124 0.00075 -0.00445 -0.00370 2.05641 R13 2.09820 -0.00216 -0.00348 -0.00075 -0.00423 2.09397 R14 3.39299 -0.01048 0.00674 -0.04558 -0.03883 3.35416 R15 2.09820 -0.00216 -0.00348 -0.00075 -0.00423 2.09397 R16 2.10663 -0.00528 -0.00387 -0.00811 -0.01197 2.09466 R17 3.40567 -0.01236 0.00845 -0.06229 -0.05383 3.35183 R18 2.10663 -0.00528 -0.00387 -0.00811 -0.01198 2.09466 R19 2.74687 -0.00570 0.01869 -0.04146 -0.02277 2.72410 R20 2.74687 -0.00570 0.01869 -0.04146 -0.02277 2.72410 A1 2.09341 0.00268 0.00036 0.00734 0.00781 2.10121 A2 2.00834 0.00373 0.00128 0.00326 0.00449 2.01284 A3 2.18144 -0.00641 -0.00164 -0.01060 -0.01230 2.16914 A4 2.07666 0.00618 0.00113 0.01870 0.01995 2.09661 A5 2.01447 0.00321 0.00166 -0.00088 0.00074 2.01521 A6 2.19205 -0.00939 -0.00279 -0.01782 -0.02068 2.17136 A7 2.09564 -0.00170 -0.00129 -0.00896 -0.01022 2.08542 A8 2.10570 -0.00101 0.00050 -0.00569 -0.00520 2.10050 A9 2.08184 0.00271 0.00079 0.01464 0.01542 2.09727 A10 2.10427 -0.00206 0.00046 -0.00396 -0.00360 2.10067 A11 2.08437 0.00032 -0.00025 -0.00192 -0.00212 2.08225 A12 2.09455 0.00174 -0.00021 0.00588 0.00572 2.10027 A13 2.10345 -0.00267 0.00050 -0.00471 -0.00434 2.09912 A14 2.09525 0.00195 -0.00024 0.00573 0.00556 2.10081 A15 2.08448 0.00073 -0.00026 -0.00102 -0.00122 2.08326 A16 2.09294 -0.00242 -0.00116 -0.00842 -0.00960 2.08334 A17 2.10582 -0.00018 0.00049 -0.00343 -0.00292 2.10289 A18 2.08443 0.00260 0.00067 0.01184 0.01252 2.09695 A19 1.95789 -0.00057 -0.00176 -0.01273 -0.01461 1.94328 A20 1.84377 -0.00470 0.00104 -0.00664 -0.00543 1.83834 A21 1.95788 -0.00057 -0.00176 -0.01274 -0.01462 1.94327 A22 1.90541 0.00470 0.00063 0.03175 0.03224 1.93765 A23 1.89218 -0.00310 0.00127 -0.02737 -0.02697 1.86521 A24 1.90541 0.00469 0.00063 0.03174 0.03223 1.93764 A25 1.97550 -0.00261 -0.00267 -0.02392 -0.02696 1.94854 A26 1.83049 -0.00104 0.00223 0.00026 0.00277 1.83327 A27 1.97550 -0.00261 -0.00267 -0.02392 -0.02695 1.94855 A28 1.89790 0.00452 0.00085 0.03689 0.03756 1.93546 A29 1.88375 -0.00202 0.00157 -0.01952 -0.01959 1.86416 A30 1.89790 0.00452 0.00085 0.03689 0.03757 1.93547 A31 1.72770 -0.00120 -0.00621 0.00401 -0.00258 1.72512 A32 1.93225 -0.00156 0.00217 -0.01958 -0.01772 1.91453 A33 1.93227 -0.00156 0.00217 -0.01959 -0.01772 1.91454 A34 1.93761 -0.00231 0.00250 -0.02695 -0.02465 1.91295 A35 1.93759 -0.00231 0.00250 -0.02694 -0.02465 1.91294 A36 1.98088 0.00759 -0.00317 0.07702 0.07418 2.05506 D1 -0.00018 0.00000 0.00000 0.00007 0.00007 -0.00011 D2 3.14148 0.00000 0.00000 0.00003 0.00003 3.14151 D3 3.14144 0.00000 0.00000 0.00004 0.00004 3.14148 D4 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D5 0.00018 0.00000 0.00000 -0.00009 -0.00009 0.00008 D6 -3.14141 0.00000 0.00000 -0.00009 -0.00009 -3.14150 D7 -3.14145 0.00000 0.00000 -0.00006 -0.00006 -3.14151 D8 0.00015 0.00000 0.00000 -0.00006 -0.00005 0.00009 D9 2.07424 0.00245 0.00043 0.02735 0.02759 2.10183 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -2.07417 -0.00245 -0.00043 -0.02734 -0.02758 -2.10175 D12 -1.06732 0.00245 0.00043 0.02731 0.02756 -1.03977 D13 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D14 1.06746 -0.00245 -0.00043 -0.02737 -0.02761 1.03984 D15 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D16 -3.14146 0.00000 0.00000 -0.00006 -0.00006 -3.14152 D17 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D18 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D19 -2.06621 -0.00343 -0.00095 -0.03209 -0.03261 -2.09882 D20 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D21 2.06639 0.00343 0.00095 0.03210 0.03262 2.09901 D22 1.07546 -0.00343 -0.00095 -0.03213 -0.03265 1.04281 D23 -3.14143 0.00000 0.00000 -0.00004 -0.00004 -3.14147 D24 -1.07513 0.00343 0.00095 0.03206 0.03258 -1.04255 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D28 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D29 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D30 3.14148 0.00000 0.00000 0.00008 0.00008 3.14156 D31 -3.14158 0.00000 0.00000 -0.00004 -0.00003 3.14157 D32 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D33 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D34 3.14150 0.00000 0.00000 0.00007 0.00006 3.14157 D35 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D36 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.03533 -0.00379 0.00041 -0.03562 -0.03511 2.00022 D39 -2.03529 0.00379 -0.00041 0.03562 0.03510 -2.00018 D40 -2.10872 0.00086 0.00115 0.00195 0.00325 -2.10548 D41 -0.07341 -0.00293 0.00157 -0.03367 -0.03186 -0.10527 D42 2.13916 0.00465 0.00074 0.03757 0.03835 2.17751 D43 2.10875 -0.00086 -0.00115 -0.00196 -0.00326 2.10549 D44 -2.13912 -0.00465 -0.00074 -0.03759 -0.03837 -2.17749 D45 0.07345 0.00293 -0.00157 0.03365 0.03185 0.10529 D46 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D47 -2.03128 0.00322 -0.00011 0.03004 0.02978 -2.00149 D48 2.03118 -0.00322 0.00011 -0.03004 -0.02979 2.00139 D49 2.11802 -0.00131 -0.00144 -0.00889 -0.01053 2.10748 D50 0.08680 0.00191 -0.00154 0.02114 0.01925 0.10605 D51 -2.13393 -0.00453 -0.00133 -0.03893 -0.04032 -2.17425 D52 -2.11814 0.00131 0.00144 0.00888 0.01052 -2.10762 D53 2.13383 0.00453 0.00133 0.03892 0.04031 2.17413 D54 -0.08690 -0.00191 0.00155 -0.02116 -0.01927 -0.10617 Item Value Threshold Converged? Maximum Force 0.032208 0.000450 NO RMS Force 0.005880 0.000300 NO Maximum Displacement 0.150309 0.001800 NO RMS Displacement 0.038779 0.001200 NO Predicted change in Energy=-5.950196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523692 -0.725686 0.000006 2 6 0 -0.112833 -0.722312 -0.000030 3 6 0 0.580180 0.478509 0.000009 4 6 0 -0.131296 1.685173 0.000173 5 6 0 -1.524986 1.681158 0.000289 6 6 0 -2.227998 0.468665 0.000216 7 6 0 -2.159628 -2.077734 -0.000196 8 6 0 0.535618 -2.075728 -0.000157 9 1 0 1.667950 0.485344 -0.000088 10 1 0 0.416679 2.627771 0.000204 11 1 0 -2.078891 2.620284 0.000451 12 1 0 -3.316203 0.467887 0.000330 13 1 0 -2.804213 -2.220331 0.889759 14 1 0 1.180419 -2.220193 0.889796 15 16 0 -0.810336 -3.230921 -0.000362 16 8 0 -0.808167 -3.976291 1.233508 17 8 0 -0.808111 -3.975899 -1.234469 18 1 0 -2.804193 -2.220058 -0.890209 19 1 0 1.180529 -2.219987 -0.890062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410863 0.000000 3 C 2.424121 1.386448 0.000000 4 C 2.784064 2.407556 1.400798 0.000000 5 C 2.406845 2.787624 2.424477 1.393696 0.000000 6 C 1.386551 2.427416 2.808195 2.424057 1.401558 7 C 1.494138 2.454901 3.747122 4.274763 3.812092 8 C 2.462391 1.500741 2.554626 3.819575 4.284890 9 H 3.413674 2.151655 1.087791 2.162608 3.409518 10 H 3.874366 3.391672 2.155472 1.090306 2.160125 11 H 3.391720 3.877929 3.414361 2.160454 1.090307 12 H 2.153535 3.417331 3.896397 3.409607 2.163442 13 H 2.159945 3.206137 4.419221 4.815477 4.201095 14 H 3.215197 2.169778 2.904307 4.214725 4.830215 15 S 2.604818 2.603772 3.961490 4.962769 4.963794 16 O 3.549639 3.548730 4.826414 5.833648 5.834500 17 O 3.549629 3.548673 4.826286 5.833537 5.834452 18 H 2.159933 3.206100 4.419132 4.815391 4.201053 19 H 3.215271 2.169787 2.904226 4.214698 4.830267 6 7 8 9 10 6 C 0.000000 7 C 2.547317 0.000000 8 C 3.756529 2.695247 0.000000 9 H 3.895983 4.606487 2.800226 0.000000 10 H 3.414096 5.364619 4.705002 2.481063 0.000000 11 H 2.156779 4.698712 5.374773 4.312399 2.495581 12 H 1.088205 2.796042 4.615896 4.984183 4.312714 13 H 2.890331 1.108081 3.459383 5.302145 5.888085 14 H 4.431548 3.459522 1.108446 2.889552 4.987728 15 S 3.961906 1.774945 1.773715 4.466825 5.985803 16 O 4.826445 2.636852 2.634355 5.249676 6.828977 17 O 4.826456 2.636865 2.634347 5.249501 6.828834 18 H 2.890344 1.108081 3.459387 5.302035 5.887979 19 H 4.431648 3.459588 1.108446 2.889368 4.987665 11 12 13 14 15 11 H 0.000000 12 H 2.482691 0.000000 13 H 4.974789 2.877453 0.000000 14 H 5.902902 5.313805 3.984632 0.000000 15 S 5.987139 4.467723 2.406066 2.403551 0.000000 16 O 6.830079 5.249923 2.680626 2.675162 1.441533 17 O 6.830047 5.249999 3.402762 3.398419 1.441532 18 H 4.974761 2.877544 1.779968 4.364120 2.406062 19 H 5.902971 5.313950 4.364165 1.779857 2.403560 16 17 18 19 16 O 0.000000 17 O 2.467976 0.000000 18 H 3.402741 2.680641 0.000000 19 H 3.398392 2.675169 3.984723 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705839 0.704422 -0.000136 2 6 0 -0.703422 -0.706439 -0.000100 3 6 0 -1.901389 -1.404375 -0.000139 4 6 0 -3.110963 -0.697858 -0.000303 5 6 0 -3.112669 0.695837 -0.000419 6 6 0 -1.903072 1.403819 -0.000346 7 6 0 0.643587 1.345902 0.000066 8 6 0 0.652644 -1.349329 0.000027 9 1 0 -1.903759 -2.492164 -0.000042 10 1 0 -4.051304 -1.249697 -0.000334 11 1 0 -4.054060 1.245883 -0.000581 12 1 0 -1.906760 2.492018 -0.000460 13 1 0 0.783537 1.991067 -0.889889 14 1 0 0.799755 -1.993532 -0.889926 15 16 0 1.802302 0.001355 0.000232 16 8 0 2.547676 0.002246 -1.233638 17 8 0 2.547283 0.002187 1.234339 18 1 0 0.783264 1.991046 0.890078 19 1 0 0.799549 -1.993643 0.889932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5516198 0.6764427 0.6006652 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 341.3661153505 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:\Y3\TS\Exercise 3\Chelotropic\minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000378 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100889118380 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9971 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 -0.005675407 -0.008030919 0.000001669 2 6 0.007890832 -0.010247175 -0.000005195 3 6 0.005203528 0.003063186 0.000001509 4 6 0.000906033 0.002954058 -0.000000941 5 6 -0.001235141 0.002222479 0.000002602 6 6 -0.004455026 0.004271379 -0.000000005 7 6 0.002769961 0.001359122 0.000001297 8 6 -0.004696976 0.004848013 -0.000000126 9 1 0.000896704 0.000223366 0.000001009 10 1 -0.000606755 0.000013147 0.000000276 11 1 0.000616569 -0.000076698 -0.000000643 12 1 -0.000545576 0.000086250 -0.000001592 13 1 -0.002903873 0.000620904 -0.001003049 14 1 0.002592921 0.001428281 -0.001284779 15 16 -0.000095978 -0.002362334 -0.000000162 16 8 -0.000174061 -0.001211620 0.006051522 17 8 -0.000174920 -0.001209684 -0.006051924 18 1 -0.002904659 0.000620669 0.001002918 19 1 0.002591825 0.001427576 0.001285613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010247175 RMS 0.003060333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008207865 RMS 0.001916650 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -5.69D-03 DEPred=-5.95D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 8.4853D-01 7.0114D-01 Trust test= 9.56D-01 RLast= 2.34D-01 DXMaxT set to 7.01D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01745 0.01986 0.02084 0.02127 Eigenvalues --- 0.02134 0.02187 0.02217 0.02233 0.02332 Eigenvalues --- 0.03289 0.05173 0.05728 0.06034 0.06531 Eigenvalues --- 0.07753 0.08495 0.09028 0.09065 0.09278 Eigenvalues --- 0.10601 0.13420 0.15991 0.16000 0.16000 Eigenvalues --- 0.16042 0.20305 0.22000 0.22200 0.22638 Eigenvalues --- 0.22719 0.24162 0.24675 0.33619 0.33654 Eigenvalues --- 0.33804 0.33805 0.36631 0.37193 0.37230 Eigenvalues --- 0.37230 0.38117 0.39757 0.40729 0.41877 Eigenvalues --- 0.43022 0.44428 0.46331 0.47381 0.48123 Eigenvalues --- 0.59537 RFO step: Lambda=-1.29100392D-03 EMin= 6.00059818D-03 Quartic linear search produced a step of -0.01462. Iteration 1 RMS(Cart)= 0.00994938 RMS(Int)= 0.00009310 Iteration 2 RMS(Cart)= 0.00008531 RMS(Int)= 0.00003718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66614 0.00821 0.00066 0.01592 0.01656 2.68271 R2 2.62020 0.00729 0.00043 0.01123 0.01166 2.63186 R3 2.82351 -0.00090 0.00071 -0.00646 -0.00575 2.81776 R4 2.62001 0.00714 0.00067 0.00933 0.01000 2.63000 R5 2.83599 -0.00577 0.00082 -0.01667 -0.01586 2.82013 R6 2.64712 0.00357 0.00021 0.00582 0.00602 2.65315 R7 2.05563 0.00090 0.00007 0.00195 0.00202 2.05765 R8 2.63370 0.00262 -0.00019 0.00586 0.00567 2.63938 R9 2.06038 -0.00029 0.00005 -0.00123 -0.00118 2.05920 R10 2.64856 0.00303 0.00018 0.00482 0.00500 2.65356 R11 2.06038 -0.00038 0.00005 -0.00145 -0.00140 2.05898 R12 2.05641 0.00055 0.00005 0.00107 0.00112 2.05753 R13 2.09397 0.00080 0.00006 0.00181 0.00187 2.09584 R14 3.35416 0.00385 0.00057 0.01156 0.01214 3.36630 R15 2.09397 0.00080 0.00006 0.00181 0.00187 2.09584 R16 2.09466 0.00029 0.00018 -0.00027 -0.00010 2.09456 R17 3.35183 0.00492 0.00079 0.01467 0.01547 3.36730 R18 2.09466 0.00029 0.00018 -0.00027 -0.00010 2.09456 R19 2.72410 0.00581 0.00033 0.00809 0.00843 2.73253 R20 2.72410 0.00581 0.00033 0.00809 0.00843 2.73253 A1 2.10121 -0.00146 -0.00011 -0.00358 -0.00369 2.09752 A2 2.01284 0.00063 -0.00007 0.00251 0.00244 2.01528 A3 2.16914 0.00082 0.00018 0.00107 0.00125 2.17038 A4 2.09661 -0.00035 -0.00029 0.00235 0.00206 2.09868 A5 2.01521 0.00029 -0.00001 -0.00036 -0.00038 2.01484 A6 2.17136 0.00006 0.00030 -0.00200 -0.00169 2.16967 A7 2.08542 -0.00054 0.00015 -0.00309 -0.00294 2.08247 A8 2.10050 0.00049 0.00008 0.00184 0.00191 2.10242 A9 2.09727 0.00005 -0.00023 0.00125 0.00103 2.09830 A10 2.10067 0.00102 0.00005 0.00203 0.00208 2.10275 A11 2.08225 0.00004 0.00003 0.00178 0.00181 2.08406 A12 2.10027 -0.00106 -0.00008 -0.00381 -0.00389 2.09637 A13 2.09912 0.00136 0.00006 0.00334 0.00340 2.10252 A14 2.10081 -0.00119 -0.00008 -0.00428 -0.00436 2.09645 A15 2.08326 -0.00017 0.00002 0.00094 0.00096 2.08422 A16 2.08334 -0.00003 0.00014 -0.00106 -0.00091 2.08243 A17 2.10289 0.00010 0.00004 0.00030 0.00034 2.10323 A18 2.09695 -0.00007 -0.00018 0.00076 0.00057 2.09752 A19 1.94328 0.00010 0.00021 -0.00175 -0.00160 1.94168 A20 1.83834 -0.00152 0.00008 -0.00131 -0.00122 1.83712 A21 1.94327 0.00010 0.00021 -0.00175 -0.00160 1.94166 A22 1.93765 0.00177 -0.00047 0.01642 0.01594 1.95358 A23 1.86521 -0.00209 0.00039 -0.02670 -0.02638 1.83884 A24 1.93764 0.00177 -0.00047 0.01642 0.01593 1.95357 A25 1.94854 -0.00082 0.00039 -0.00864 -0.00837 1.94017 A26 1.83327 0.00012 -0.00004 0.00303 0.00299 1.83626 A27 1.94855 -0.00082 0.00039 -0.00863 -0.00837 1.94018 A28 1.93546 0.00172 -0.00055 0.01954 0.01898 1.95444 A29 1.86416 -0.00178 0.00029 -0.02334 -0.02329 1.84086 A30 1.93547 0.00172 -0.00055 0.01955 0.01899 1.95446 A31 1.72512 0.00048 0.00004 -0.00387 -0.00384 1.72128 A32 1.91453 -0.00071 0.00026 -0.00695 -0.00672 1.90780 A33 1.91454 -0.00071 0.00026 -0.00696 -0.00673 1.90781 A34 1.91295 -0.00049 0.00036 -0.00573 -0.00541 1.90754 A35 1.91294 -0.00049 0.00036 -0.00572 -0.00541 1.90754 A36 2.05506 0.00169 -0.00108 0.02418 0.02313 2.07819 D1 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00005 D2 3.14151 0.00000 0.00000 0.00004 0.00003 3.14155 D3 3.14148 0.00000 0.00000 0.00005 0.00005 3.14153 D4 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D5 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D6 -3.14150 0.00000 0.00000 -0.00007 -0.00007 -3.14157 D7 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D8 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D9 2.10183 0.00125 -0.00040 0.01802 0.01759 2.11941 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D11 -2.10175 -0.00126 0.00040 -0.01803 -0.01760 -2.11935 D12 -1.03977 0.00125 -0.00040 0.01800 0.01757 -1.02220 D13 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D14 1.03984 -0.00126 0.00040 -0.01805 -0.01762 1.02222 D15 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D16 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D17 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D18 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -2.09882 -0.00170 0.00048 -0.02073 -0.02016 -2.11898 D20 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D21 2.09901 0.00170 -0.00048 0.02072 0.02015 2.11916 D22 1.04281 -0.00170 0.00048 -0.02077 -0.02020 1.02261 D23 -3.14147 0.00000 0.00000 -0.00005 -0.00004 -3.14152 D24 -1.04255 0.00169 -0.00048 0.02069 0.02012 -1.02243 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D28 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D29 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D30 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D31 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D32 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D33 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D34 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D35 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14158 D36 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.00022 -0.00056 0.00051 -0.01051 -0.00998 1.99024 D39 -2.00018 0.00056 -0.00051 0.01051 0.00998 -1.99020 D40 -2.10548 -0.00016 -0.00005 -0.00606 -0.00612 -2.11160 D41 -0.10527 -0.00072 0.00047 -0.01658 -0.01610 -0.12137 D42 2.17751 0.00040 -0.00056 0.00444 0.00386 2.18137 D43 2.10549 0.00016 0.00005 0.00607 0.00612 2.11161 D44 -2.17749 -0.00040 0.00056 -0.00445 -0.00386 -2.18135 D45 0.10529 0.00072 -0.00047 0.01657 0.01609 0.12139 D46 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 -2.00149 0.00073 -0.00044 0.01145 0.01100 -1.99049 D48 2.00139 -0.00073 0.00044 -0.01145 -0.01100 1.99039 D49 2.10748 0.00001 0.00015 0.00202 0.00217 2.10966 D50 0.10605 0.00074 -0.00028 0.01347 0.01317 0.11923 D51 -2.17425 -0.00072 0.00059 -0.00943 -0.00883 -2.18309 D52 -2.10762 -0.00001 -0.00015 -0.00203 -0.00218 -2.10980 D53 2.17413 0.00072 -0.00059 0.00942 0.00882 2.18295 D54 -0.10617 -0.00074 0.00028 -0.01348 -0.01319 -0.11936 Item Value Threshold Converged? Maximum Force 0.008208 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.037322 0.001800 NO RMS Displacement 0.009938 0.001200 NO Predicted change in Energy=-6.493691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528539 -0.734948 0.000006 2 6 0 -0.108920 -0.729903 -0.000047 3 6 0 0.587826 0.474871 0.000028 4 6 0 -0.127735 1.682822 0.000195 5 6 0 -1.524428 1.678855 0.000288 6 6 0 -2.232945 0.466503 0.000187 7 6 0 -2.164907 -2.083429 -0.000172 8 6 0 0.536964 -2.075244 -0.000184 9 1 0 1.676656 0.482813 -0.000035 10 1 0 0.416294 2.626983 0.000249 11 1 0 -2.073823 2.619768 0.000422 12 1 0 -3.321740 0.468849 0.000254 13 1 0 -2.823931 -2.217027 0.881800 14 1 0 1.195790 -2.202925 0.881964 15 16 0 -0.810803 -3.240871 -0.000361 16 8 0 -0.808429 -3.974180 1.245891 17 8 0 -0.808434 -3.973792 -1.246841 18 1 0 -2.823943 -2.216767 -0.882175 19 1 0 1.195874 -2.202725 -0.882298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419628 0.000000 3 C 2.437757 1.391738 0.000000 4 C 2.794255 2.412799 1.403985 0.000000 5 C 2.413806 2.793883 2.431295 1.396699 0.000000 6 C 1.392721 2.437800 2.820783 2.431325 1.404205 7 C 1.491095 2.461527 3.757983 4.281905 3.816411 8 C 2.462254 1.492349 2.550621 3.816396 4.282825 9 H 3.428733 2.158462 1.088859 2.166990 3.417229 10 H 3.883936 3.397725 2.158938 1.089683 2.159942 11 H 3.398744 3.883445 3.418327 2.159890 1.089566 12 H 2.159791 3.429172 3.909570 3.416928 2.166666 13 H 2.156886 3.218769 4.434401 4.822397 4.200436 14 H 3.217884 2.156387 2.884098 4.198603 4.821323 15 S 2.606682 2.607220 3.970251 4.970848 4.971213 16 O 3.544490 3.544997 4.826567 5.832390 5.832750 17 O 3.544473 3.544944 4.826471 5.832301 5.832700 18 H 2.156873 3.218737 4.434338 4.822334 4.200398 19 H 3.217958 2.156399 2.884049 4.198596 4.821375 6 7 8 9 10 6 C 0.000000 7 C 2.550839 0.000000 8 C 3.759371 2.701884 0.000000 9 H 3.909634 4.619870 2.800455 0.000000 10 H 3.418500 5.371274 4.703775 2.487163 0.000000 11 H 2.159137 4.704079 5.372090 4.316558 2.490127 12 H 1.088798 2.802211 4.621905 4.998415 4.316299 13 H 2.885799 1.109069 3.477587 5.321846 5.894117 14 H 4.433915 3.476598 1.108395 2.867462 4.971222 15 S 3.970781 1.781367 1.781899 4.478088 5.994787 16 O 4.827078 2.639629 2.639838 5.252881 6.828391 17 O 4.827062 2.639636 2.639836 5.252764 6.828282 18 H 2.885789 1.109070 3.477590 5.321775 5.894041 19 H 4.434000 3.476669 1.108394 2.867342 4.971189 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.973336 2.870343 0.000000 14 H 5.892865 5.322017 4.019745 0.000000 15 S 5.995190 4.479601 2.424695 2.425334 0.000000 16 O 6.828804 5.254412 2.698591 2.699385 1.445992 17 O 6.828756 5.254428 3.417538 3.418288 1.445991 18 H 4.973302 2.870369 1.763975 4.389833 2.424689 19 H 5.892924 5.322127 4.389883 1.764261 2.425347 16 17 18 19 16 O 0.000000 17 O 2.492731 0.000000 18 H 3.417522 2.698591 0.000000 19 H 3.418255 2.699411 4.019841 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699132 0.709942 -0.000135 2 6 0 -0.699697 -0.709686 -0.000083 3 6 0 -1.902266 -1.410229 -0.000157 4 6 0 -3.112469 -0.698484 -0.000325 5 6 0 -3.112909 0.698215 -0.000417 6 6 0 -1.902800 1.410553 -0.000317 7 6 0 0.647334 1.350563 0.000043 8 6 0 0.647675 -1.351321 0.000055 9 1 0 -1.906772 -2.499079 -0.000095 10 1 0 -4.054909 -1.245490 -0.000378 11 1 0 -4.055552 1.244637 -0.000551 12 1 0 -1.908582 2.499336 -0.000384 13 1 0 0.778852 2.010004 -0.881930 14 1 0 0.777435 -2.009741 -0.882093 15 16 0 1.809043 0.000118 0.000232 16 8 0 2.542356 0.000058 -1.246020 17 8 0 2.541969 0.000061 1.246711 18 1 0 0.778592 2.010016 0.882046 19 1 0 0.777235 -2.009825 0.882168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5247666 0.6757470 0.5999348 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 340.9365097482 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:\Y3\TS\Exercise 3\Chelotropic\minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000381 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101570098030 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9971 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 0.000052747 0.000000075 -0.000000329 2 6 -0.000275248 -0.001461834 -0.000000831 3 6 -0.000441372 0.001696292 0.000001685 4 6 -0.000733020 -0.000702097 -0.000000347 5 6 0.000705717 -0.001035905 -0.000001290 6 6 0.000948927 0.001201822 0.000000519 7 6 0.002188403 0.000148966 -0.000000019 8 6 -0.003064874 0.000879752 0.000000074 9 1 -0.000273463 0.000112787 0.000000034 10 1 -0.000325991 -0.000105577 0.000000344 11 1 0.000294566 -0.000078260 0.000000393 12 1 0.000305061 -0.000005583 -0.000000464 13 1 -0.001061148 -0.000261740 -0.000503022 14 1 0.001245218 -0.000416899 -0.000346043 15 16 0.000314734 0.001319270 0.000000405 16 8 -0.000030756 -0.000305940 0.000054767 17 8 -0.000031328 -0.000305907 -0.000054864 18 1 -0.001062090 -0.000262118 0.000503017 19 1 0.001243918 -0.000417103 0.000345971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003064874 RMS 0.000774831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001802121 RMS 0.000362266 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.81D-04 DEPred=-6.49D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.64D-02 DXNew= 1.1792D+00 2.8918D-01 Trust test= 1.05D+00 RLast= 9.64D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00603 0.01737 0.01986 0.02084 0.02127 Eigenvalues --- 0.02134 0.02187 0.02217 0.02232 0.02331 Eigenvalues --- 0.03241 0.04708 0.05092 0.05908 0.06620 Eigenvalues --- 0.08102 0.08521 0.08930 0.09243 0.09388 Eigenvalues --- 0.10682 0.13352 0.15973 0.16000 0.16000 Eigenvalues --- 0.16038 0.20324 0.22000 0.22154 0.22465 Eigenvalues --- 0.22997 0.24170 0.24687 0.33603 0.33654 Eigenvalues --- 0.33804 0.33839 0.36902 0.37230 0.37230 Eigenvalues --- 0.37243 0.38067 0.39757 0.40622 0.41968 Eigenvalues --- 0.43665 0.45519 0.46937 0.47698 0.48060 Eigenvalues --- 0.60946 RFO step: Lambda=-9.49427582D-05 EMin= 6.02556487D-03 Quartic linear search produced a step of 0.06232. Iteration 1 RMS(Cart)= 0.00298485 RMS(Int)= 0.00001143 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68271 -0.00047 0.00103 -0.00142 -0.00039 2.68232 R2 2.63186 -0.00010 0.00073 -0.00044 0.00028 2.63215 R3 2.81776 0.00004 -0.00036 -0.00058 -0.00094 2.81682 R4 2.63000 0.00082 0.00062 0.00139 0.00202 2.63202 R5 2.82013 -0.00046 -0.00099 -0.00187 -0.00286 2.81727 R6 2.65315 -0.00113 0.00038 -0.00285 -0.00247 2.65068 R7 2.05765 -0.00027 0.00013 -0.00091 -0.00078 2.05686 R8 2.63938 -0.00180 0.00035 -0.00391 -0.00356 2.63582 R9 2.05920 -0.00025 -0.00007 -0.00090 -0.00097 2.05823 R10 2.65356 -0.00131 0.00031 -0.00338 -0.00307 2.65049 R11 2.05898 -0.00022 -0.00009 -0.00078 -0.00087 2.05811 R12 2.05753 -0.00031 0.00007 -0.00101 -0.00094 2.05659 R13 2.09584 0.00026 0.00012 0.00076 0.00087 2.09671 R14 3.36630 -0.00030 0.00076 -0.00206 -0.00130 3.36500 R15 2.09584 0.00026 0.00012 0.00076 0.00088 2.09671 R16 2.09456 0.00051 -0.00001 0.00132 0.00131 2.09588 R17 3.36730 -0.00050 0.00096 -0.00363 -0.00266 3.36464 R18 2.09456 0.00051 -0.00001 0.00132 0.00131 2.09587 R19 2.73253 0.00020 0.00053 0.00022 0.00075 2.73327 R20 2.73253 0.00020 0.00053 0.00022 0.00075 2.73327 A1 2.09752 -0.00036 -0.00023 -0.00105 -0.00128 2.09624 A2 2.01528 0.00008 0.00015 -0.00019 -0.00003 2.01525 A3 2.17038 0.00028 0.00008 0.00124 0.00131 2.17170 A4 2.09868 -0.00058 0.00013 -0.00136 -0.00123 2.09744 A5 2.01484 0.00019 -0.00002 -0.00015 -0.00017 2.01466 A6 2.16967 0.00039 -0.00011 0.00152 0.00141 2.17108 A7 2.08247 0.00021 -0.00018 0.00087 0.00069 2.08316 A8 2.10242 0.00001 0.00012 0.00020 0.00031 2.10273 A9 2.09830 -0.00022 0.00006 -0.00106 -0.00100 2.09730 A10 2.10275 0.00010 0.00013 -0.00007 0.00005 2.10280 A11 2.08406 0.00018 0.00011 0.00161 0.00172 2.08578 A12 2.09637 -0.00029 -0.00024 -0.00154 -0.00178 2.09460 A13 2.10252 0.00024 0.00021 0.00035 0.00056 2.10308 A14 2.09645 -0.00034 -0.00027 -0.00165 -0.00192 2.09453 A15 2.08422 0.00010 0.00006 0.00130 0.00136 2.08558 A16 2.08243 0.00039 -0.00006 0.00127 0.00121 2.08364 A17 2.10323 -0.00020 0.00002 -0.00080 -0.00078 2.10246 A18 2.09752 -0.00019 0.00004 -0.00047 -0.00044 2.09709 A19 1.94168 0.00028 -0.00010 0.00352 0.00341 1.94509 A20 1.83712 -0.00037 -0.00008 -0.00047 -0.00055 1.83657 A21 1.94166 0.00028 -0.00010 0.00353 0.00342 1.94508 A22 1.95358 0.00033 0.00099 0.00333 0.00432 1.95790 A23 1.83884 -0.00079 -0.00164 -0.01273 -0.01437 1.82447 A24 1.95357 0.00033 0.00099 0.00333 0.00432 1.95789 A25 1.94017 0.00030 -0.00052 0.00431 0.00377 1.94394 A26 1.83626 -0.00020 0.00019 0.00037 0.00055 1.83681 A27 1.94018 0.00030 -0.00052 0.00431 0.00377 1.94395 A28 1.95444 0.00022 0.00118 0.00239 0.00356 1.95801 A29 1.84086 -0.00079 -0.00145 -0.01324 -0.01469 1.82617 A30 1.95446 0.00022 0.00118 0.00239 0.00356 1.95803 A31 1.72128 0.00030 -0.00024 0.00044 0.00021 1.72149 A32 1.90780 -0.00004 -0.00042 -0.00015 -0.00058 1.90723 A33 1.90781 -0.00004 -0.00042 -0.00016 -0.00058 1.90723 A34 1.90754 0.00000 -0.00034 0.00021 -0.00013 1.90741 A35 1.90754 0.00000 -0.00034 0.00022 -0.00012 1.90741 A36 2.07819 -0.00013 0.00144 -0.00040 0.00104 2.07923 D1 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00002 D2 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D3 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D4 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00004 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14158 D7 -3.14155 0.00000 0.00000 -0.00001 -0.00002 -3.14156 D8 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D9 2.11941 0.00032 0.00110 0.00568 0.00678 2.12619 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -2.11935 -0.00032 -0.00110 -0.00572 -0.00681 -2.12616 D12 -1.02220 0.00032 0.00109 0.00569 0.00678 -1.01542 D13 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D14 1.02222 -0.00032 -0.00110 -0.00571 -0.00681 1.01541 D15 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D16 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14158 D17 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -2.11898 -0.00030 -0.00126 -0.00553 -0.00678 -2.12576 D20 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D21 2.11916 0.00030 0.00126 0.00549 0.00675 2.12591 D22 1.02261 -0.00030 -0.00126 -0.00553 -0.00679 1.01582 D23 -3.14152 0.00000 0.00000 -0.00002 -0.00003 -3.14154 D24 -1.02243 0.00030 0.00125 0.00549 0.00674 -1.01569 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14158 D31 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D36 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D38 1.99024 0.00012 -0.00062 0.00039 -0.00023 1.99002 D39 -1.99020 -0.00012 0.00062 -0.00039 0.00023 -1.98997 D40 -2.11160 -0.00028 -0.00038 -0.00584 -0.00623 -2.11782 D41 -0.12137 -0.00016 -0.00100 -0.00545 -0.00646 -0.12783 D42 2.18137 -0.00040 0.00024 -0.00623 -0.00600 2.17537 D43 2.11161 0.00028 0.00038 0.00586 0.00624 2.11786 D44 -2.18135 0.00040 -0.00024 0.00624 0.00601 -2.17534 D45 0.12139 0.00016 0.00100 0.00547 0.00647 0.12786 D46 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D47 -1.99049 -0.00009 0.00069 -0.00009 0.00059 -1.98989 D48 1.99039 0.00009 -0.00069 0.00010 -0.00059 1.98980 D49 2.10966 0.00036 0.00014 0.00681 0.00695 2.11661 D50 0.11923 0.00027 0.00082 0.00672 0.00754 0.12676 D51 -2.18309 0.00045 -0.00055 0.00691 0.00636 -2.17673 D52 -2.10980 -0.00036 -0.00014 -0.00680 -0.00694 -2.11674 D53 2.18295 -0.00045 0.00055 -0.00690 -0.00635 2.17660 D54 -0.11936 -0.00027 -0.00082 -0.00670 -0.00753 -0.12689 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.011995 0.001800 NO RMS Displacement 0.002987 0.001200 NO Predicted change in Energy=-4.971215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528415 -0.735633 0.000000 2 6 0 -0.109000 -0.730764 -0.000051 3 6 0 0.586940 0.475709 0.000046 4 6 0 -0.128468 1.682231 0.000206 5 6 0 -1.523277 1.677751 0.000272 6 6 0 -2.231207 0.466937 0.000168 7 6 0 -2.164694 -2.083606 -0.000161 8 6 0 0.535829 -2.074932 -0.000199 9 1 0 1.675344 0.485199 0.000000 10 1 0 0.413274 2.627113 0.000280 11 1 0 -2.070980 2.619120 0.000406 12 1 0 -3.319501 0.469965 0.000217 13 1 0 -2.830250 -2.218135 0.877334 14 1 0 1.201381 -2.204174 0.877536 15 16 0 -0.810580 -3.239977 -0.000360 16 8 0 -0.808339 -3.972833 1.246617 17 8 0 -0.808377 -3.972453 -1.247559 18 1 0 -2.830290 -2.217893 -0.877665 19 1 0 1.201438 -2.203971 -0.877917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419423 0.000000 3 C 2.437637 1.392806 0.000000 4 C 2.793907 2.413073 1.402677 0.000000 5 C 2.413389 2.793049 2.428564 1.394817 0.000000 6 C 1.392872 2.436853 2.818161 2.428673 1.402581 7 C 1.490598 2.460906 3.757869 4.281091 3.815654 8 C 2.460655 1.490836 2.551153 3.815437 4.280484 9 H 3.428483 2.159270 1.088445 2.164861 3.413701 10 H 3.883068 3.398250 2.158402 1.089168 2.156738 11 H 3.398344 3.882149 3.414491 2.156644 1.089107 12 H 2.159041 3.427691 3.906445 3.413544 2.164524 13 H 2.159237 3.222931 4.438876 4.825126 4.201826 14 H 3.221563 2.158285 2.886052 4.200280 4.823141 15 S 2.605192 2.605449 3.969808 4.969246 4.969103 16 O 3.542884 3.543201 4.825999 5.830567 5.830404 17 O 3.542860 3.543156 4.825927 5.830492 5.830349 18 H 2.159229 3.222915 4.438843 4.825087 4.201797 19 H 3.221622 2.158295 2.886019 4.200275 4.823179 6 7 8 9 10 6 C 0.000000 7 C 2.551410 0.000000 8 C 3.757338 2.700536 0.000000 9 H 3.906594 4.620026 2.802278 0.000000 10 H 3.414622 5.369990 4.703642 2.486085 0.000000 11 H 2.158139 4.703659 5.369318 4.311445 2.484267 12 H 1.088298 2.802553 4.619531 4.994868 4.311252 13 H 2.887540 1.109532 3.481531 5.327111 5.896279 14 H 4.437034 3.480710 1.109090 2.868351 4.973131 15 S 3.969810 1.780679 1.780490 4.478476 5.993376 16 O 4.825945 2.638813 2.638819 5.253264 6.826784 17 O 4.825915 2.638814 2.638822 5.253183 6.826698 18 H 2.887526 1.109534 3.481543 5.327076 5.896234 19 H 4.437098 3.480774 1.109088 2.868267 4.973108 11 12 13 14 15 11 H 0.000000 12 H 2.485492 0.000000 13 H 4.974388 2.869597 0.000000 14 H 5.894223 5.325325 4.031655 0.000000 15 S 5.993131 4.478656 2.427669 2.427256 0.000000 16 O 6.826503 5.253371 2.702491 2.702471 1.446387 17 O 6.826449 5.253358 3.417714 3.417889 1.446386 18 H 4.974360 2.869597 1.754999 4.397191 2.427663 19 H 5.894266 5.325406 4.397229 1.755453 2.427268 16 17 18 19 16 O 0.000000 17 O 2.494176 0.000000 18 H 3.417700 2.702486 0.000000 19 H 3.417854 2.702503 4.031752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698118 0.709958 -0.000129 2 6 0 -0.698642 -0.709465 -0.000079 3 6 0 -1.902978 -1.409095 -0.000175 4 6 0 -3.111684 -0.697385 -0.000336 5 6 0 -3.111475 0.697432 -0.000402 6 6 0 -1.902834 1.409066 -0.000298 7 6 0 0.647900 1.350361 0.000031 8 6 0 0.647494 -1.350175 0.000069 9 1 0 -1.909135 -2.497523 -0.000130 10 1 0 -4.054904 -1.242017 -0.000410 11 1 0 -4.054516 1.242250 -0.000536 12 1 0 -1.909194 2.497345 -0.000347 13 1 0 0.780391 2.016327 -0.877464 14 1 0 0.778774 -2.015328 -0.877665 15 16 0 1.808412 -0.000206 0.000230 16 8 0 2.541271 -0.000202 -1.246746 17 8 0 2.540891 -0.000165 1.247429 18 1 0 0.780149 2.016366 0.877535 19 1 0 0.778571 -2.015386 0.877787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5257412 0.6760822 0.6002913 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 340.9791963723 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:\Y3\TS\Exercise 3\Chelotropic\minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101631785798 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9971 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 0.000139270 0.000057713 -0.000000704 2 6 -0.000105890 -0.000238427 0.000000294 3 6 -0.000067476 0.000221094 0.000000421 4 6 0.000702283 -0.000071514 -0.000000083 5 6 -0.000639259 -0.000012821 0.000000258 6 6 -0.000010735 0.000079442 -0.000000160 7 6 0.000905275 0.000003719 -0.000000496 8 6 -0.001144279 0.000230790 0.000000563 9 1 -0.000030045 -0.000057508 -0.000000004 10 1 0.000087309 0.000148864 0.000000075 11 1 -0.000103474 0.000191333 -0.000000083 12 1 -0.000065998 -0.000055484 -0.000000094 13 1 -0.000361560 -0.000150883 -0.000147304 14 1 0.000558740 -0.000255147 -0.000024483 15 16 -0.000078602 0.000907672 0.000000228 16 8 0.000009349 -0.000296224 -0.000311364 17 8 0.000009231 -0.000296333 0.000311289 18 1 -0.000361984 -0.000151005 0.000147700 19 1 0.000557843 -0.000255280 0.000023947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144279 RMS 0.000314391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719398 RMS 0.000141438 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -6.17D-05 DEPred=-4.97D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 1.1792D+00 1.1675D-01 Trust test= 1.24D+00 RLast= 3.89D-02 DXMaxT set to 7.01D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00603 0.01735 0.01986 0.02084 0.02127 Eigenvalues --- 0.02133 0.02187 0.02217 0.02232 0.02332 Eigenvalues --- 0.03221 0.03240 0.05052 0.05881 0.06627 Eigenvalues --- 0.08393 0.08534 0.08928 0.09020 0.09271 Eigenvalues --- 0.10704 0.13357 0.15952 0.16000 0.16000 Eigenvalues --- 0.16146 0.20330 0.22000 0.22238 0.22270 Eigenvalues --- 0.22941 0.24193 0.24683 0.33653 0.33736 Eigenvalues --- 0.33803 0.33923 0.36746 0.37185 0.37230 Eigenvalues --- 0.37230 0.38461 0.39757 0.41632 0.41962 Eigenvalues --- 0.44007 0.45269 0.47439 0.47661 0.51503 Eigenvalues --- 0.62571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.29278811D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31820 -0.31820 Iteration 1 RMS(Cart)= 0.00171663 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68232 -0.00004 -0.00012 0.00017 0.00004 2.68236 R2 2.63215 0.00020 0.00009 0.00056 0.00065 2.63280 R3 2.81682 0.00011 -0.00030 0.00008 -0.00022 2.81661 R4 2.63202 0.00022 0.00064 0.00015 0.00079 2.63281 R5 2.81727 0.00017 -0.00091 0.00019 -0.00072 2.81655 R6 2.65068 0.00005 -0.00079 0.00064 -0.00015 2.65053 R7 2.05686 -0.00003 -0.00025 0.00003 -0.00022 2.05665 R8 2.63582 0.00072 -0.00113 0.00287 0.00174 2.63756 R9 2.05823 0.00017 -0.00031 0.00076 0.00045 2.05868 R10 2.65049 0.00012 -0.00098 0.00093 -0.00004 2.65045 R11 2.05811 0.00022 -0.00028 0.00091 0.00064 2.05875 R12 2.05659 0.00007 -0.00030 0.00041 0.00011 2.05669 R13 2.09671 0.00012 0.00028 0.00029 0.00056 2.09728 R14 3.36500 -0.00025 -0.00041 -0.00146 -0.00187 3.36312 R15 2.09671 0.00012 0.00028 0.00029 0.00056 2.09728 R16 2.09588 0.00035 0.00042 0.00090 0.00132 2.09719 R17 3.36464 -0.00019 -0.00085 -0.00095 -0.00179 3.36285 R18 2.09587 0.00035 0.00042 0.00090 0.00132 2.09719 R19 2.73327 -0.00012 0.00024 -0.00024 0.00000 2.73328 R20 2.73327 -0.00012 0.00024 -0.00024 0.00000 2.73327 A1 2.09624 0.00011 -0.00041 0.00060 0.00019 2.09643 A2 2.01525 -0.00009 -0.00001 -0.00050 -0.00050 2.01474 A3 2.17170 -0.00002 0.00042 -0.00010 0.00031 2.17201 A4 2.09744 -0.00008 -0.00039 -0.00016 -0.00055 2.09689 A5 2.01466 0.00002 -0.00006 -0.00003 -0.00008 2.01458 A6 2.17108 0.00006 0.00045 0.00019 0.00064 2.17172 A7 2.08316 0.00015 0.00022 0.00048 0.00070 2.08385 A8 2.10273 -0.00013 0.00010 -0.00089 -0.00079 2.10194 A9 2.09730 -0.00001 -0.00032 0.00041 0.00009 2.09739 A10 2.10280 -0.00009 0.00002 -0.00031 -0.00029 2.10251 A11 2.08578 0.00005 0.00055 -0.00009 0.00046 2.08624 A12 2.09460 0.00005 -0.00057 0.00040 -0.00017 2.09443 A13 2.10308 -0.00015 0.00018 -0.00063 -0.00045 2.10263 A14 2.09453 0.00007 -0.00061 0.00047 -0.00014 2.09439 A15 2.08558 0.00008 0.00043 0.00016 0.00059 2.08617 A16 2.08364 0.00006 0.00039 0.00002 0.00041 2.08405 A17 2.10246 -0.00009 -0.00025 -0.00051 -0.00076 2.10170 A18 2.09709 0.00003 -0.00014 0.00049 0.00035 2.09744 A19 1.94509 0.00008 0.00108 0.00127 0.00235 1.94744 A20 1.83657 0.00003 -0.00018 0.00029 0.00011 1.83668 A21 1.94508 0.00008 0.00109 0.00127 0.00235 1.94743 A22 1.95790 0.00003 0.00137 0.00040 0.00177 1.95967 A23 1.82447 -0.00023 -0.00457 -0.00351 -0.00808 1.81639 A24 1.95789 0.00003 0.00137 0.00040 0.00177 1.95966 A25 1.94394 0.00016 0.00120 0.00199 0.00318 1.94712 A26 1.83681 -0.00006 0.00017 -0.00012 0.00005 1.83686 A27 1.94395 0.00016 0.00120 0.00198 0.00317 1.94713 A28 1.95801 0.00003 0.00113 0.00034 0.00147 1.95948 A29 1.82617 -0.00030 -0.00468 -0.00434 -0.00901 1.81716 A30 1.95803 0.00003 0.00113 0.00034 0.00147 1.95949 A31 1.72149 0.00011 0.00007 0.00035 0.00042 1.72191 A32 1.90723 0.00007 -0.00018 0.00104 0.00085 1.90808 A33 1.90723 0.00007 -0.00019 0.00103 0.00085 1.90808 A34 1.90741 0.00006 -0.00004 0.00081 0.00077 1.90817 A35 1.90741 0.00006 -0.00004 0.00081 0.00077 1.90818 A36 2.07923 -0.00030 0.00033 -0.00334 -0.00300 2.07623 D1 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D2 3.14157 0.00000 0.00001 0.00001 0.00001 3.14158 D3 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D4 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D7 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D8 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D9 2.12619 0.00010 0.00216 0.00138 0.00353 2.12973 D10 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D11 -2.12616 -0.00010 -0.00217 -0.00140 -0.00357 -2.12973 D12 -1.01542 0.00010 0.00216 0.00138 0.00354 -1.01188 D13 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D14 1.01541 -0.00010 -0.00217 -0.00139 -0.00356 1.01185 D15 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -2.12576 -0.00009 -0.00216 -0.00147 -0.00363 -2.12940 D20 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D21 2.12591 0.00009 0.00215 0.00144 0.00359 2.12950 D22 1.01582 -0.00009 -0.00216 -0.00147 -0.00363 1.01219 D23 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D24 -1.01569 0.00009 0.00214 0.00144 0.00359 -1.01210 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D31 3.14158 0.00000 0.00001 0.00000 0.00000 3.14159 D32 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 1.99002 0.00014 -0.00007 0.00139 0.00131 1.99133 D39 -1.98997 -0.00014 0.00007 -0.00139 -0.00131 -1.99128 D40 -2.11782 -0.00013 -0.00198 -0.00196 -0.00394 -2.12177 D41 -0.12783 0.00001 -0.00206 -0.00057 -0.00263 -0.13046 D42 2.17537 -0.00027 -0.00191 -0.00335 -0.00526 2.17011 D43 2.11786 0.00013 0.00199 0.00197 0.00396 2.12181 D44 -2.17534 0.00027 0.00191 0.00335 0.00527 -2.17007 D45 0.12786 -0.00001 0.00206 0.00058 0.00264 0.13050 D46 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D47 -1.98989 -0.00015 0.00019 -0.00156 -0.00137 -1.99126 D48 1.98980 0.00015 -0.00019 0.00157 0.00139 1.99119 D49 2.11661 0.00017 0.00221 0.00255 0.00476 2.12137 D50 0.12676 0.00002 0.00240 0.00098 0.00338 0.13014 D51 -2.17673 0.00032 0.00202 0.00411 0.00614 -2.17059 D52 -2.11674 -0.00017 -0.00221 -0.00252 -0.00473 -2.12147 D53 2.17660 -0.00032 -0.00202 -0.00409 -0.00611 2.17049 D54 -0.12689 -0.00002 -0.00240 -0.00096 -0.00335 -0.13024 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.006743 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-1.214309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528365 -0.735289 -0.000007 2 6 0 -0.108927 -0.730717 -0.000050 3 6 0 0.586806 0.476358 0.000059 4 6 0 -0.128139 1.683063 0.000218 5 6 0 -1.523868 1.678664 0.000267 6 6 0 -2.231311 0.467592 0.000153 7 6 0 -2.164198 -2.083346 -0.000156 8 6 0 0.535344 -2.074731 -0.000209 9 1 0 1.675099 0.485367 0.000022 10 1 0 0.413619 2.628211 0.000302 11 1 0 -2.071551 2.620434 0.000395 12 1 0 -3.319663 0.469813 0.000189 13 1 0 -2.833278 -2.219183 0.874833 14 1 0 1.204949 -2.206137 0.874999 15 16 0 -0.810629 -3.238828 -0.000356 16 8 0 -0.808322 -3.973551 1.245522 17 8 0 -0.808379 -3.973183 -1.246451 18 1 0 -2.833337 -2.218956 -0.875137 19 1 0 1.204978 -2.205928 -0.875423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419445 0.000000 3 C 2.437629 1.393225 0.000000 4 C 2.794469 2.413856 1.402598 0.000000 5 C 2.413957 2.794132 2.429091 1.395735 0.000000 6 C 1.393218 2.437306 2.818130 2.429136 1.402559 7 C 1.490484 2.460436 3.757674 4.281515 3.816117 8 C 2.460284 1.490456 2.551608 3.815917 4.281159 9 H 3.428145 2.159075 1.088330 2.164750 3.414285 10 H 3.883868 3.399331 2.158810 1.089407 2.157660 11 H 3.399401 3.883569 3.415249 2.157665 1.089444 12 H 2.158940 3.427842 3.906475 3.414352 2.164764 13 H 2.161038 3.225375 4.441638 4.828069 4.203883 14 H 3.224908 2.160751 2.888495 4.203361 4.827347 15 S 2.604391 2.604421 3.969312 4.968984 4.968947 16 O 3.543465 3.543526 4.826930 5.831870 5.831826 17 O 3.543439 3.543492 4.826877 5.831811 5.831776 18 H 2.161035 3.225375 4.441629 4.828053 4.203866 19 H 3.224948 2.160757 2.888471 4.203355 4.827368 6 7 8 9 10 6 C 0.000000 7 C 2.551821 0.000000 8 C 3.757364 2.699556 0.000000 9 H 3.906450 4.619360 2.802346 0.000000 10 H 3.415249 5.370653 4.704517 2.486586 0.000000 11 H 2.158761 4.704693 5.370333 4.312296 2.485183 12 H 1.088355 2.802449 4.619067 4.994786 4.312318 13 H 2.888978 1.109831 3.483415 5.329666 5.899523 14 H 4.440953 3.483120 1.109787 2.868940 4.976165 15 S 3.969369 1.779687 1.779541 4.477552 5.993407 16 O 4.826965 2.638747 2.638712 5.253627 6.828394 17 O 4.826929 2.638746 2.638718 5.253572 6.828329 18 H 2.888964 1.109833 3.483434 5.329658 5.899504 19 H 4.440993 3.483169 1.109785 2.868882 4.976147 11 12 13 14 15 11 H 0.000000 12 H 2.486555 0.000000 13 H 4.976622 2.869193 0.000000 14 H 5.898828 5.328988 4.038248 0.000000 15 S 5.993403 4.477641 2.428320 2.428014 0.000000 16 O 6.828376 5.253681 2.704748 2.704496 1.446387 17 O 6.828324 5.253653 3.417101 3.417088 1.446387 18 H 4.976602 2.869179 1.749970 4.401238 2.428318 19 H 5.898853 5.329039 4.401259 1.750423 2.428023 16 17 18 19 16 O 0.000000 17 O 2.491973 0.000000 18 H 3.417087 2.704744 0.000000 19 H 3.417057 2.704525 4.038336 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698194 0.709846 -0.000121 2 6 0 -0.698351 -0.709599 -0.000078 3 6 0 -1.903257 -1.409083 -0.000187 4 6 0 -3.112179 -0.697895 -0.000346 5 6 0 -3.112122 0.697841 -0.000396 6 6 0 -1.903256 1.409048 -0.000282 7 6 0 0.647879 1.349870 0.000028 8 6 0 0.647660 -1.349686 0.000080 9 1 0 -1.908880 -2.497398 -0.000151 10 1 0 -4.055637 -1.242591 -0.000431 11 1 0 -4.055591 1.242592 -0.000523 12 1 0 -1.908862 2.497388 -0.000318 13 1 0 0.781634 2.019369 -0.874961 14 1 0 0.781149 -2.018879 -0.875128 15 16 0 1.807565 -0.000098 0.000228 16 8 0 2.542292 -0.000120 -1.245650 17 8 0 2.541923 -0.000065 1.246323 18 1 0 0.781407 2.019427 0.875009 19 1 0 0.780939 -2.018909 0.875295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265896 0.6759883 0.6001146 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 340.9585695594 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:\Y3\TS\Exercise 3\Chelotropic\minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644579887 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 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 0.000135704 0.000183186 -0.000000457 2 6 -0.000116957 0.000146637 0.000000282 3 6 -0.000216992 0.000106593 0.000000176 4 6 0.000024580 -0.000163579 -0.000000024 5 6 -0.000023859 -0.000116810 -0.000000026 6 6 0.000133945 0.000059260 0.000000043 7 6 0.000103588 0.000005004 -0.000000555 8 6 -0.000099445 -0.000000066 0.000000710 9 1 0.000032224 -0.000025616 0.000000007 10 1 -0.000004446 -0.000005342 0.000000049 11 1 0.000012612 -0.000015955 -0.000000042 12 1 -0.000029706 -0.000008959 -0.000000013 13 1 -0.000002170 -0.000014518 0.000050694 14 1 0.000056167 -0.000031615 0.000046367 15 16 -0.000072012 0.000218594 0.000000138 16 8 0.000006479 -0.000145274 -0.000062310 17 8 0.000006631 -0.000145312 0.000062249 18 1 -0.000002152 -0.000014452 -0.000050199 19 1 0.000055807 -0.000031777 -0.000047089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218594 RMS 0.000078762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189279 RMS 0.000047254 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.28D-05 DEPred=-1.21D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 1.1792D+00 7.1841D-02 Trust test= 1.05D+00 RLast= 2.39D-02 DXMaxT set to 7.01D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00602 0.01735 0.01986 0.02084 0.02127 Eigenvalues --- 0.02133 0.02187 0.02217 0.02232 0.02332 Eigenvalues --- 0.03210 0.03246 0.05028 0.05862 0.06619 Eigenvalues --- 0.07868 0.08466 0.08544 0.08947 0.09275 Eigenvalues --- 0.10714 0.13370 0.15940 0.16000 0.16002 Eigenvalues --- 0.16166 0.20361 0.22000 0.22231 0.22760 Eigenvalues --- 0.22835 0.24118 0.24656 0.33654 0.33763 Eigenvalues --- 0.33819 0.33937 0.36198 0.37183 0.37230 Eigenvalues --- 0.37230 0.38458 0.39757 0.41373 0.41996 Eigenvalues --- 0.44012 0.45069 0.47324 0.47893 0.53749 Eigenvalues --- 0.63864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.76391067D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06690 -0.07515 0.00826 Iteration 1 RMS(Cart)= 0.00031646 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68236 -0.00019 0.00001 -0.00038 -0.00038 2.68199 R2 2.63280 -0.00009 0.00004 -0.00017 -0.00013 2.63268 R3 2.81661 0.00003 -0.00001 0.00013 0.00012 2.81673 R4 2.63281 -0.00011 0.00004 -0.00020 -0.00016 2.63265 R5 2.81655 0.00011 -0.00002 0.00026 0.00023 2.81678 R6 2.65053 -0.00018 0.00001 -0.00040 -0.00038 2.65014 R7 2.05665 0.00003 -0.00001 0.00012 0.00011 2.05675 R8 2.63756 -0.00007 0.00015 -0.00023 -0.00008 2.63748 R9 2.05868 -0.00001 0.00004 -0.00003 0.00001 2.05869 R10 2.65045 -0.00017 0.00002 -0.00036 -0.00034 2.65011 R11 2.05875 -0.00002 0.00005 -0.00008 -0.00003 2.05872 R12 2.05669 0.00003 0.00001 0.00009 0.00011 2.05680 R13 2.09728 0.00004 0.00003 0.00010 0.00013 2.09741 R14 3.36312 -0.00004 -0.00011 -0.00009 -0.00021 3.36291 R15 2.09728 0.00004 0.00003 0.00010 0.00013 2.09741 R16 2.09719 0.00007 0.00008 0.00017 0.00025 2.09745 R17 3.36285 0.00002 -0.00010 0.00022 0.00012 3.36297 R18 2.09719 0.00007 0.00008 0.00018 0.00025 2.09744 R19 2.73328 0.00002 -0.00001 0.00015 0.00014 2.73342 R20 2.73327 0.00002 -0.00001 0.00015 0.00014 2.73342 A1 2.09643 0.00004 0.00002 0.00015 0.00017 2.09661 A2 2.01474 -0.00003 -0.00003 -0.00012 -0.00015 2.01459 A3 2.17201 -0.00001 0.00001 -0.00004 -0.00003 2.17198 A4 2.09689 -0.00003 -0.00003 -0.00015 -0.00018 2.09671 A5 2.01458 0.00000 0.00000 0.00000 0.00000 2.01457 A6 2.17172 0.00003 0.00003 0.00015 0.00018 2.17190 A7 2.08385 0.00002 0.00004 0.00005 0.00010 2.08395 A8 2.10194 -0.00004 -0.00006 -0.00017 -0.00023 2.10172 A9 2.09739 0.00002 0.00001 0.00012 0.00013 2.09752 A10 2.10251 0.00001 -0.00002 0.00005 0.00003 2.10255 A11 2.08624 0.00000 0.00002 -0.00001 0.00000 2.08624 A12 2.09443 0.00000 0.00000 -0.00004 -0.00003 2.09439 A13 2.10263 -0.00002 -0.00003 -0.00003 -0.00007 2.10256 A14 2.09439 0.00001 0.00001 0.00000 0.00000 2.09439 A15 2.08617 0.00001 0.00003 0.00003 0.00006 2.08623 A16 2.08405 -0.00002 0.00002 -0.00008 -0.00006 2.08399 A17 2.10170 0.00000 -0.00004 0.00001 -0.00004 2.10166 A18 2.09744 0.00002 0.00003 0.00007 0.00010 2.09753 A19 1.94744 -0.00003 0.00013 -0.00008 0.00005 1.94748 A20 1.83668 0.00009 0.00001 0.00029 0.00030 1.83699 A21 1.94743 -0.00003 0.00013 -0.00008 0.00005 1.94748 A22 1.95967 -0.00004 0.00008 -0.00030 -0.00021 1.95945 A23 1.81639 0.00003 -0.00042 0.00044 0.00002 1.81640 A24 1.95966 -0.00004 0.00008 -0.00029 -0.00021 1.95945 A25 1.94712 0.00000 0.00018 0.00012 0.00030 1.94742 A26 1.83686 0.00004 0.00000 0.00011 0.00010 1.83696 A27 1.94713 0.00000 0.00018 0.00011 0.00030 1.94742 A28 1.95948 -0.00002 0.00007 -0.00019 -0.00012 1.95936 A29 1.81716 0.00000 -0.00048 0.00004 -0.00044 1.81672 A30 1.95949 -0.00002 0.00007 -0.00019 -0.00012 1.95937 A31 1.72191 -0.00009 0.00003 -0.00028 -0.00025 1.72166 A32 1.90808 0.00006 0.00006 0.00046 0.00052 1.90860 A33 1.90808 0.00006 0.00006 0.00046 0.00052 1.90860 A34 1.90817 0.00006 0.00005 0.00039 0.00044 1.90862 A35 1.90818 0.00006 0.00005 0.00039 0.00044 1.90862 A36 2.07623 -0.00014 -0.00021 -0.00123 -0.00144 2.07479 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.12973 0.00000 0.00018 -0.00022 -0.00004 2.12968 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -2.12973 0.00000 -0.00018 0.00022 0.00003 -2.12970 D12 -1.01188 0.00000 0.00018 -0.00022 -0.00004 -1.01192 D13 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D14 1.01185 0.00000 -0.00018 0.00022 0.00004 1.01189 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.12940 0.00000 -0.00019 0.00009 -0.00010 -2.12949 D20 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D21 2.12950 0.00000 0.00018 -0.00011 0.00008 2.12958 D22 1.01219 0.00000 -0.00019 0.00009 -0.00010 1.01210 D23 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D24 -1.01210 0.00000 0.00018 -0.00010 0.00008 -1.01202 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 1.99133 0.00004 0.00009 0.00045 0.00054 1.99187 D39 -1.99128 -0.00004 -0.00009 -0.00045 -0.00054 -1.99182 D40 -2.12177 -0.00001 -0.00021 0.00008 -0.00013 -2.12190 D41 -0.13046 0.00003 -0.00012 0.00053 0.00041 -0.13005 D42 2.17011 -0.00005 -0.00030 -0.00037 -0.00067 2.16944 D43 2.12181 0.00001 0.00021 -0.00008 0.00013 2.12194 D44 -2.17007 0.00005 0.00030 0.00037 0.00067 -2.16940 D45 0.13050 -0.00003 0.00012 -0.00053 -0.00041 0.13009 D46 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D47 -1.99126 -0.00005 -0.00010 -0.00050 -0.00060 -1.99186 D48 1.99119 0.00005 0.00010 0.00051 0.00061 1.99180 D49 2.12137 0.00002 0.00026 0.00011 0.00037 2.12174 D50 0.13014 -0.00003 0.00016 -0.00040 -0.00023 0.12991 D51 -2.17059 0.00006 0.00036 0.00062 0.00097 -2.16961 D52 -2.12147 -0.00002 -0.00026 -0.00009 -0.00035 -2.12182 D53 2.17049 -0.00006 -0.00036 -0.00060 -0.00096 2.16953 D54 -0.13024 0.00003 -0.00016 0.00041 0.00025 -0.12999 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001739 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-5.488193D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4194 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3932 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4026 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4026 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1098 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7797 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1098 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1098 -DE/DX = 0.0001 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1098 -DE/DX = 0.0001 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1168 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4362 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4469 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1428 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4268 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4304 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.396 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4325 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1715 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4652 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5329 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0019 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4717 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9995 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5288 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4074 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4183 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1743 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.58 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2342 -DE/DX = 0.0001 ! ! A21 A(1,7,18) 111.5797 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2806 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0714 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2803 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5616 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2443 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5622 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2698 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.1155 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2706 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6584 -DE/DX = -0.0001 ! ! A32 A(7,15,16) 109.3247 -DE/DX = 0.0001 ! ! A33 A(7,15,17) 109.3247 -DE/DX = 0.0001 ! ! A34 A(8,15,16) 109.3304 -DE/DX = 0.0001 ! ! A35 A(8,15,17) 109.3307 -DE/DX = 0.0001 ! ! A36 A(16,15,17) 118.959 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9993 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.999 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9992 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0008 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0243 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0005 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0247 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9763 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9989 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9747 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9998 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9994 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0054 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0023 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0113 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9943 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.998 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.989 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9999 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.9999 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9998 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9997 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9998 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0016 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.0948 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.092 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5682 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.475 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3382 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5708 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.3359 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4772 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0022 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.0911 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.0867 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5455 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4567 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.3656 -DE/DX = 0.0001 ! ! D52 D(19,8,15,7) -121.5512 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.36 -DE/DX = -0.0001 ! ! D54 D(19,8,15,17) -7.4623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528365 -0.735289 -0.000007 2 6 0 -0.108927 -0.730717 -0.000050 3 6 0 0.586806 0.476358 0.000059 4 6 0 -0.128139 1.683063 0.000218 5 6 0 -1.523868 1.678664 0.000267 6 6 0 -2.231311 0.467592 0.000153 7 6 0 -2.164198 -2.083346 -0.000156 8 6 0 0.535344 -2.074731 -0.000209 9 1 0 1.675099 0.485367 0.000022 10 1 0 0.413619 2.628211 0.000302 11 1 0 -2.071551 2.620434 0.000395 12 1 0 -3.319663 0.469813 0.000189 13 1 0 -2.833278 -2.219183 0.874833 14 1 0 1.204949 -2.206137 0.874999 15 16 0 -0.810629 -3.238828 -0.000356 16 8 0 -0.808322 -3.973551 1.245522 17 8 0 -0.808379 -3.973183 -1.246451 18 1 0 -2.833337 -2.218956 -0.875137 19 1 0 1.204978 -2.205928 -0.875423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419445 0.000000 3 C 2.437629 1.393225 0.000000 4 C 2.794469 2.413856 1.402598 0.000000 5 C 2.413957 2.794132 2.429091 1.395735 0.000000 6 C 1.393218 2.437306 2.818130 2.429136 1.402559 7 C 1.490484 2.460436 3.757674 4.281515 3.816117 8 C 2.460284 1.490456 2.551608 3.815917 4.281159 9 H 3.428145 2.159075 1.088330 2.164750 3.414285 10 H 3.883868 3.399331 2.158810 1.089407 2.157660 11 H 3.399401 3.883569 3.415249 2.157665 1.089444 12 H 2.158940 3.427842 3.906475 3.414352 2.164764 13 H 2.161038 3.225375 4.441638 4.828069 4.203883 14 H 3.224908 2.160751 2.888495 4.203361 4.827347 15 S 2.604391 2.604421 3.969312 4.968984 4.968947 16 O 3.543465 3.543526 4.826930 5.831870 5.831826 17 O 3.543439 3.543492 4.826877 5.831811 5.831776 18 H 2.161035 3.225375 4.441629 4.828053 4.203866 19 H 3.224948 2.160757 2.888471 4.203355 4.827368 6 7 8 9 10 6 C 0.000000 7 C 2.551821 0.000000 8 C 3.757364 2.699556 0.000000 9 H 3.906450 4.619360 2.802346 0.000000 10 H 3.415249 5.370653 4.704517 2.486586 0.000000 11 H 2.158761 4.704693 5.370333 4.312296 2.485183 12 H 1.088355 2.802449 4.619067 4.994786 4.312318 13 H 2.888978 1.109831 3.483415 5.329666 5.899523 14 H 4.440953 3.483120 1.109787 2.868940 4.976165 15 S 3.969369 1.779687 1.779541 4.477552 5.993407 16 O 4.826965 2.638747 2.638712 5.253627 6.828394 17 O 4.826929 2.638746 2.638718 5.253572 6.828329 18 H 2.888964 1.109833 3.483434 5.329658 5.899504 19 H 4.440993 3.483169 1.109785 2.868882 4.976147 11 12 13 14 15 11 H 0.000000 12 H 2.486555 0.000000 13 H 4.976622 2.869193 0.000000 14 H 5.898828 5.328988 4.038248 0.000000 15 S 5.993403 4.477641 2.428320 2.428014 0.000000 16 O 6.828376 5.253681 2.704748 2.704496 1.446387 17 O 6.828324 5.253653 3.417101 3.417088 1.446387 18 H 4.976602 2.869179 1.749970 4.401238 2.428318 19 H 5.898853 5.329039 4.401259 1.750423 2.428023 16 17 18 19 16 O 0.000000 17 O 2.491973 0.000000 18 H 3.417087 2.704744 0.000000 19 H 3.417057 2.704525 4.038336 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698194 0.709846 -0.000121 2 6 0 -0.698351 -0.709599 -0.000078 3 6 0 -1.903257 -1.409083 -0.000187 4 6 0 -3.112179 -0.697895 -0.000346 5 6 0 -3.112122 0.697841 -0.000396 6 6 0 -1.903256 1.409048 -0.000282 7 6 0 0.647879 1.349870 0.000028 8 6 0 0.647660 -1.349686 0.000080 9 1 0 -1.908880 -2.497398 -0.000151 10 1 0 -4.055637 -1.242591 -0.000431 11 1 0 -4.055591 1.242592 -0.000523 12 1 0 -1.908862 2.497388 -0.000318 13 1 0 0.781634 2.019369 -0.874961 14 1 0 0.781149 -2.018879 -0.875128 15 16 0 1.807565 -0.000098 0.000228 16 8 0 2.542292 -0.000120 -1.245650 17 8 0 2.541923 -0.000065 1.246323 18 1 0 0.781407 2.019427 0.875009 19 1 0 0.780939 -2.018909 0.875295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265896 0.6759883 0.6001146 ********************************************************************** 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 -- -1.17795 -1.11922 -1.04490 -1.03167 -0.99815 Alpha occ. eigenvalues -- -0.91461 -0.89273 -0.79307 -0.76054 -0.72276 Alpha occ. eigenvalues -- -0.64531 -0.59843 -0.59572 -0.59533 -0.55560 Alpha occ. eigenvalues -- -0.54856 -0.53900 -0.53414 -0.52351 -0.52254 Alpha occ. eigenvalues -- -0.48029 -0.47605 -0.45928 -0.43303 -0.42823 Alpha occ. eigenvalues -- -0.42123 -0.40650 -0.37281 -0.36097 Alpha virt. eigenvalues -- -0.00753 -0.00746 0.02406 0.07692 0.09668 Alpha virt. eigenvalues -- 0.10711 0.12248 0.13370 0.13865 0.14557 Alpha virt. eigenvalues -- 0.15941 0.16286 0.16479 0.16969 0.17226 Alpha virt. eigenvalues -- 0.17734 0.18794 0.19790 0.20418 0.20676 Alpha virt. eigenvalues -- 0.20949 0.21154 0.21498 0.32223 0.32734 Alpha virt. eigenvalues -- 0.32961 0.34537 0.36202 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11922 -1.04490 -1.03167 -0.99815 1 1 C 1S 0.19710 0.37304 0.00000 -0.23053 -0.28969 2 1PX 0.06154 -0.09865 0.00000 -0.17679 0.02723 3 1PY -0.04077 -0.06811 0.00000 0.04604 -0.20375 4 1PZ 0.00001 -0.00001 -0.01281 -0.00002 0.00001 5 2 C 1S 0.19714 0.37311 0.00000 -0.23071 0.28935 6 1PX 0.06157 -0.09861 0.00000 -0.17686 -0.02730 7 1PY 0.04073 0.06806 0.00000 -0.04588 -0.20390 8 1PZ 0.00001 -0.00001 -0.01281 -0.00002 0.00000 9 3 C 1S 0.06663 0.33438 0.00000 0.13756 0.38383 10 1PX 0.03216 0.01612 0.00000 -0.14985 0.05680 11 1PY 0.02932 0.12997 0.00000 0.04887 0.00717 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 0.00001 13 4 C 1S 0.03554 0.31601 0.00000 0.35835 0.15488 14 1PX 0.02227 0.11100 0.00000 0.02772 0.07825 15 1PY 0.00802 0.06033 0.00000 0.07526 -0.11322 16 1PZ 0.00000 0.00001 -0.00056 0.00000 0.00001 17 5 C 1S 0.03554 0.31602 0.00000 0.35841 -0.15461 18 1PX 0.02227 0.11099 0.00000 0.02775 -0.07827 19 1PY -0.00802 -0.06032 0.00000 -0.07522 -0.11330 20 1PZ 0.00000 0.00001 -0.00056 0.00001 -0.00001 21 6 C 1S 0.06661 0.33438 0.00000 0.13774 -0.38380 22 1PX 0.03215 0.01612 0.00000 -0.14980 -0.05695 23 1PY -0.02932 -0.12996 0.00000 -0.04887 0.00715 24 1PZ 0.00000 0.00001 -0.00267 -0.00002 -0.00001 25 7 C 1S 0.24849 0.08758 0.00000 -0.28016 -0.30548 26 1PX 0.03786 -0.09860 0.00001 0.07436 0.07725 27 1PY -0.10562 -0.02281 0.00000 0.06464 -0.02092 28 1PZ 0.00001 -0.00001 -0.05004 0.00001 0.00001 29 8 C 1S 0.24862 0.08768 0.00000 -0.28049 0.30531 30 1PX 0.03788 -0.09863 0.00001 0.07441 -0.07719 31 1PY 0.10563 0.02282 0.00000 -0.06465 -0.02099 32 1PZ 0.00000 -0.00001 -0.05007 0.00001 -0.00001 33 9 H 1S 0.01989 0.09575 0.00000 0.03824 0.17236 34 10 H 1S 0.00700 0.08881 0.00000 0.13352 0.06546 35 11 H 1S 0.00700 0.08881 0.00000 0.13354 -0.06535 36 12 H 1S 0.01988 0.09574 0.00000 0.03832 -0.17235 37 13 H 1S 0.08546 0.02947 0.02105 -0.09914 -0.13872 38 14 H 1S 0.08552 0.02952 0.02107 -0.09929 0.13867 39 15 S 1S 0.62031 -0.17489 0.00000 0.05217 0.00000 40 1PX 0.05312 -0.13030 0.00007 0.25431 0.00005 41 1PY -0.00003 -0.00001 -0.00001 0.00006 -0.12071 42 1PZ 0.00001 -0.00002 -0.45523 0.00004 0.00000 43 1D 0 0.04032 -0.02985 -0.00003 0.04997 0.00001 44 1D+1 -0.00001 0.00001 -0.09988 -0.00001 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01762 -0.00607 0.00001 0.01158 0.00000 47 1D-2 0.00001 0.00000 0.00000 -0.00002 0.01984 48 16 O 1S 0.32668 -0.17526 0.58715 0.24992 0.00004 49 1PX -0.12027 0.03542 -0.13592 -0.01068 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00002 -0.02794 51 1PZ 0.20531 -0.09345 0.15686 0.09962 0.00002 52 17 O 1S 0.32668 -0.17526 -0.58715 0.24993 0.00005 53 1PX -0.12021 0.03539 0.13587 -0.01065 0.00000 54 1PY -0.00001 0.00000 0.00001 0.00001 -0.02794 55 1PZ -0.20535 0.09346 0.15690 -0.09963 -0.00001 56 18 H 1S 0.08546 0.02947 -0.02105 -0.09914 -0.13872 57 19 H 1S 0.08552 0.02952 -0.02107 -0.09929 0.13868 6 7 8 9 10 O O O O O Eigenvalues -- -0.91461 -0.89273 -0.79307 -0.76054 -0.72276 1 1 C 1S 0.05246 -0.22482 0.20028 -0.24552 -0.06348 2 1PX 0.17197 0.19162 0.07519 0.09800 -0.11063 3 1PY 0.03499 0.05674 -0.31935 -0.15749 -0.09842 4 1PZ 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0.00002 -0.00002 0.00001 -0.00004 -0.00001 25 7 C 1S 0.38410 0.24473 -0.16202 0.17553 -0.14956 26 1PX 0.02049 0.09915 -0.06433 0.20990 0.18805 27 1PY 0.02810 -0.01696 -0.16517 0.04851 -0.22159 28 1PZ 0.00000 0.00001 0.00000 0.00003 0.00003 29 8 C 1S -0.38394 0.24466 -0.16192 -0.17546 -0.14973 30 1PX -0.02053 0.09922 -0.06423 -0.21007 0.18801 31 1PY 0.02810 0.01699 0.16513 0.04842 0.22159 32 1PZ 0.00000 0.00001 -0.00001 -0.00002 0.00002 33 9 H 1S 0.12783 -0.05773 -0.25066 0.02951 0.02063 34 10 H 1S 0.12171 0.18154 0.04462 -0.21191 -0.08171 35 11 H 1S -0.12174 0.18156 0.04447 0.21192 -0.08154 36 12 H 1S -0.12782 -0.05769 -0.25067 -0.02974 0.02056 37 13 H 1S 0.17963 0.10679 -0.13448 0.11079 -0.13502 38 14 H 1S -0.17956 0.10674 -0.13439 -0.11072 -0.13510 39 15 S 1S 0.00000 0.12744 -0.02457 -0.00015 0.39208 40 1PX 0.00000 -0.20978 0.00831 0.00008 -0.12878 41 1PY 0.20751 0.00000 -0.00003 0.21005 0.00009 42 1PZ -0.00001 -0.00003 0.00000 0.00000 -0.00002 43 1D 0 0.00000 -0.04126 0.00724 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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 31 32 33 34 35 31 1PY 1.23313 32 1PZ 0.00000 1.25907 33 9 H 1S 0.00000 0.00000 0.84250 34 10 H 1S 0.00000 0.00000 0.00000 0.84887 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84886 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84251 37 13 H 1S 0.00000 0.77291 38 14 H 1S 0.00000 0.00000 0.77290 39 15 S 1S 0.00000 0.00000 0.00000 1.21568 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65762 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67442 42 1PZ 0.00000 0.63886 43 1D 0 0.00000 0.00000 0.12848 44 1D+1 0.00000 0.00000 0.00000 0.09422 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05870 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01413 47 1D-2 0.00000 0.07352 48 16 O 1S 0.00000 0.00000 1.87845 49 1PX 0.00000 0.00000 0.00000 1.72681 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83956 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47930 52 17 O 1S 0.00000 1.87845 53 1PX 0.00000 0.00000 1.72692 54 1PY 0.00000 0.00000 0.00000 1.83956 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47919 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 0.77291 57 19 H 1S 0.00000 0.77290 Gross orbital populations: 1 1 1 C 1S 1.08290 2 1PX 0.92103 3 1PY 0.94866 4 1PZ 1.00439 5 2 C 1S 1.08290 6 1PX 0.92100 7 1PY 0.94865 8 1PZ 1.00443 9 3 C 1S 1.10638 10 1PX 0.97270 11 1PY 1.07357 12 1PZ 1.01699 13 4 C 1S 1.10579 14 1PX 1.03955 15 1PY 0.99563 16 1PZ 0.99625 17 5 C 1S 1.10578 18 1PX 1.03956 19 1PY 0.99563 20 1PZ 0.99627 21 6 C 1S 1.10637 22 1PX 0.97270 23 1PY 1.07360 24 1PZ 1.01698 25 7 C 1S 1.14664 26 1PX 1.15817 27 1PY 1.23304 28 1PZ 1.25918 29 8 C 1S 1.14662 30 1PX 1.15823 31 1PY 1.23313 32 1PZ 1.25907 33 9 H 1S 0.84250 34 10 H 1S 0.84887 35 11 H 1S 0.84886 36 12 H 1S 0.84251 37 13 H 1S 0.77291 38 14 H 1S 0.77290 39 15 S 1S 1.21568 40 1PX 0.65762 41 1PY 0.67442 42 1PZ 0.63886 43 1D 0 0.12848 44 1D+1 0.09422 45 1D-1 0.05870 46 1D+2 0.01413 47 1D-2 0.07352 48 16 O 1S 1.87845 49 1PX 1.72681 50 1PY 1.83956 51 1PZ 1.47930 52 17 O 1S 1.87845 53 1PX 1.72692 54 1PY 1.83956 55 1PZ 1.47919 56 18 H 1S 0.77291 57 19 H 1S 0.77290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956980 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956989 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169645 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137220 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169653 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797017 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797055 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842495 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848868 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848865 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772910 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772896 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555636 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924112 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772897 Mulliken charges: 1 1 C 0.043020 2 C 0.043011 3 C -0.169645 4 C -0.137220 5 C -0.137232 6 C -0.169653 7 C -0.797017 8 C -0.797055 9 H 0.157505 10 H 0.151132 11 H 0.151135 12 H 0.157494 13 H 0.227090 14 H 0.227104 15 S 2.444364 16 O -0.924114 17 O -0.924112 18 H 0.227090 19 H 0.227103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043020 2 C 0.043011 3 C -0.012140 4 C 0.013912 5 C 0.013903 6 C -0.012159 7 C -0.342837 8 C -0.342847 15 S 2.444364 16 O -0.924114 17 O -0.924112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5719 Y= 0.0004 Z= -0.0008 Tot= 5.5719 N-N= 3.409585695594D+02 E-N=-6.097596891450D+02 KE=-3.445647089592D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177954 -1.007936 2 O -1.119223 -1.081477 3 O -1.044896 -0.846664 4 O -1.031667 -0.985940 5 O -0.998149 -1.003211 6 O -0.914610 -0.917611 7 O -0.892735 -0.861490 8 O -0.793066 -0.778438 9 O -0.760538 -0.732008 10 O -0.722764 -0.650907 11 O -0.645312 -0.624160 12 O -0.598433 -0.585383 13 O -0.595716 -0.562554 14 O -0.595325 -0.506901 15 O -0.555599 -0.498943 16 O -0.548558 -0.543591 17 O -0.538997 -0.473638 18 O -0.534143 -0.487246 19 O -0.523512 -0.436735 20 O -0.522544 -0.393877 21 O -0.480295 -0.458404 22 O -0.476047 -0.442091 23 O -0.459278 -0.434124 24 O -0.433030 -0.302760 25 O -0.428227 -0.264129 26 O -0.421232 -0.258199 27 O -0.406501 -0.303748 28 O -0.372807 -0.395678 29 O -0.360975 -0.390392 30 V -0.007530 -0.287267 31 V -0.007457 -0.285241 32 V 0.024063 -0.191551 33 V 0.076924 -0.243524 34 V 0.096679 -0.192075 35 V 0.107110 -0.157702 36 V 0.122480 -0.172239 37 V 0.133697 -0.123881 38 V 0.138653 -0.114928 39 V 0.145567 -0.223802 40 V 0.159409 -0.193554 41 V 0.162860 -0.175398 42 V 0.164787 -0.183659 43 V 0.169693 -0.270364 44 V 0.172259 -0.200763 45 V 0.177340 -0.211984 46 V 0.187935 -0.248179 47 V 0.197897 -0.259483 48 V 0.204184 -0.266069 49 V 0.206761 -0.257848 50 V 0.209488 -0.234473 51 V 0.211542 -0.228982 52 V 0.214985 -0.200781 53 V 0.322226 -0.117618 54 V 0.327342 -0.116733 55 V 0.329611 -0.111818 56 V 0.345367 -0.076312 57 V 0.362017 -0.039450 Total kinetic energy from orbitals=-3.445647089592D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|DT2315|14-Dec-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.5283645799,-0.7352889232,-0.0 000071038|C,-0.1089268118,-0.7307168271,-0.0000502028|C,0.5868058303,0 .4763584231,0.0000588835|C,-0.1281390691,1.6830625697,0.0002175994|C,- 1.5238676217,1.6786642454,0.0002674508|C,-2.231310863,0.4675922945,0.0 001532426|C,-2.1641983476,-2.0833463639,-0.0001561535|C,0.5353436516,- 2.0747307653,-0.000208994|H,1.6750986968,0.4853667014,0.0000224216|H,0 .4136194573,2.6282107887,0.0003021064|H,-2.0715512927,2.6204339155,0.0 003947013|H,-3.3196632474,0.4698126035,0.0001892516|H,-2.8332780298,-2 .2191832617,0.8748327909|H,1.2049486781,-2.2061371687,0.8749993996|S,- 0.8106294462,-3.2388279979,-0.0003564633|O,-0.8083224233,-3.9735508361 ,1.2455218634|O,-0.8083787606,-3.973182854,-1.246451322|H,-2.833337115 2,-2.2189561104,-0.8751371663|H,1.2049777041,-2.2059275435,-0.87542344 55||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016446|RMSD=7.297e-009|R MSF=7.876e-005|Dipole=-0.0069698,2.1921608,0.000301|PG=C01 [X(C8H8O2S1 )]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:37:24 2017. 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:\Y3\TS\Exercise 3\Chelotropic\minimum_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5283645799,-0.7352889232,-0.0000071038 C,0,-0.1089268118,-0.7307168271,-0.0000502028 C,0,0.5868058303,0.4763584231,0.0000588835 C,0,-0.1281390691,1.6830625697,0.0002175994 C,0,-1.5238676217,1.6786642454,0.0002674508 C,0,-2.231310863,0.4675922945,0.0001532426 C,0,-2.1641983476,-2.0833463639,-0.0001561535 C,0,0.5353436516,-2.0747307653,-0.000208994 H,0,1.6750986968,0.4853667014,0.0000224216 H,0,0.4136194573,2.6282107887,0.0003021064 H,0,-2.0715512927,2.6204339155,0.0003947013 H,0,-3.3196632474,0.4698126035,0.0001892516 H,0,-2.8332780298,-2.2191832617,0.8748327909 H,0,1.2049486781,-2.2061371687,0.8749993996 S,0,-0.8106294462,-3.2388279979,-0.0003564633 O,0,-0.8083224233,-3.9735508361,1.2455218634 O,0,-0.8083787606,-3.973182854,-1.246451322 H,0,-2.8333371152,-2.2189561104,-0.8751371663 H,0,1.2049777041,-2.2059275435,-0.8754234455 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4194 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4026 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4026 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1098 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7797 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1098 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1098 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1098 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1168 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4362 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4469 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1428 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4268 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4304 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.396 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4325 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1715 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4652 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5329 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0019 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4717 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9995 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5288 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4074 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4183 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1743 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.58 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2342 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5797 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2806 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0714 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2803 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5616 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2443 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5622 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2698 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.1155 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2706 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6584 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3247 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3247 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3304 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3307 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.959 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9993 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9992 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0008 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0243 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0247 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9763 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9989 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9747 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9994 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0054 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0023 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0113 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9943 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.998 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.989 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9999 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9999 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9998 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9997 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9998 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0016 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.0948 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.092 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5682 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.475 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.3382 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5708 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -124.3359 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 7.4772 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0022 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.0911 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.0867 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5455 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4567 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.3656 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5512 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 124.36 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -7.4623 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 -1.528365 -0.735289 -0.000007 2 6 0 -0.108927 -0.730717 -0.000050 3 6 0 0.586806 0.476358 0.000059 4 6 0 -0.128139 1.683063 0.000218 5 6 0 -1.523868 1.678664 0.000267 6 6 0 -2.231311 0.467592 0.000153 7 6 0 -2.164198 -2.083346 -0.000156 8 6 0 0.535344 -2.074731 -0.000209 9 1 0 1.675099 0.485367 0.000022 10 1 0 0.413619 2.628211 0.000302 11 1 0 -2.071551 2.620434 0.000395 12 1 0 -3.319663 0.469813 0.000189 13 1 0 -2.833278 -2.219183 0.874833 14 1 0 1.204949 -2.206137 0.874999 15 16 0 -0.810629 -3.238828 -0.000356 16 8 0 -0.808322 -3.973551 1.245522 17 8 0 -0.808379 -3.973183 -1.246451 18 1 0 -2.833337 -2.218956 -0.875137 19 1 0 1.204978 -2.205928 -0.875423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419445 0.000000 3 C 2.437629 1.393225 0.000000 4 C 2.794469 2.413856 1.402598 0.000000 5 C 2.413957 2.794132 2.429091 1.395735 0.000000 6 C 1.393218 2.437306 2.818130 2.429136 1.402559 7 C 1.490484 2.460436 3.757674 4.281515 3.816117 8 C 2.460284 1.490456 2.551608 3.815917 4.281159 9 H 3.428145 2.159075 1.088330 2.164750 3.414285 10 H 3.883868 3.399331 2.158810 1.089407 2.157660 11 H 3.399401 3.883569 3.415249 2.157665 1.089444 12 H 2.158940 3.427842 3.906475 3.414352 2.164764 13 H 2.161038 3.225375 4.441638 4.828069 4.203883 14 H 3.224908 2.160751 2.888495 4.203361 4.827347 15 S 2.604391 2.604421 3.969312 4.968984 4.968947 16 O 3.543465 3.543526 4.826930 5.831870 5.831826 17 O 3.543439 3.543492 4.826877 5.831811 5.831776 18 H 2.161035 3.225375 4.441629 4.828053 4.203866 19 H 3.224948 2.160757 2.888471 4.203355 4.827368 6 7 8 9 10 6 C 0.000000 7 C 2.551821 0.000000 8 C 3.757364 2.699556 0.000000 9 H 3.906450 4.619360 2.802346 0.000000 10 H 3.415249 5.370653 4.704517 2.486586 0.000000 11 H 2.158761 4.704693 5.370333 4.312296 2.485183 12 H 1.088355 2.802449 4.619067 4.994786 4.312318 13 H 2.888978 1.109831 3.483415 5.329666 5.899523 14 H 4.440953 3.483120 1.109787 2.868940 4.976165 15 S 3.969369 1.779687 1.779541 4.477552 5.993407 16 O 4.826965 2.638747 2.638712 5.253627 6.828394 17 O 4.826929 2.638746 2.638718 5.253572 6.828329 18 H 2.888964 1.109833 3.483434 5.329658 5.899504 19 H 4.440993 3.483169 1.109785 2.868882 4.976147 11 12 13 14 15 11 H 0.000000 12 H 2.486555 0.000000 13 H 4.976622 2.869193 0.000000 14 H 5.898828 5.328988 4.038248 0.000000 15 S 5.993403 4.477641 2.428320 2.428014 0.000000 16 O 6.828376 5.253681 2.704748 2.704496 1.446387 17 O 6.828324 5.253653 3.417101 3.417088 1.446387 18 H 4.976602 2.869179 1.749970 4.401238 2.428318 19 H 5.898853 5.329039 4.401259 1.750423 2.428023 16 17 18 19 16 O 0.000000 17 O 2.491973 0.000000 18 H 3.417087 2.704744 0.000000 19 H 3.417057 2.704525 4.038336 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698194 0.709846 -0.000121 2 6 0 -0.698351 -0.709599 -0.000078 3 6 0 -1.903257 -1.409083 -0.000187 4 6 0 -3.112179 -0.697895 -0.000346 5 6 0 -3.112122 0.697841 -0.000396 6 6 0 -1.903256 1.409048 -0.000282 7 6 0 0.647879 1.349870 0.000028 8 6 0 0.647660 -1.349686 0.000080 9 1 0 -1.908880 -2.497398 -0.000151 10 1 0 -4.055637 -1.242591 -0.000431 11 1 0 -4.055591 1.242592 -0.000523 12 1 0 -1.908862 2.497388 -0.000318 13 1 0 0.781634 2.019369 -0.874961 14 1 0 0.781149 -2.018879 -0.875128 15 16 0 1.807565 -0.000098 0.000228 16 8 0 2.542292 -0.000120 -1.245650 17 8 0 2.541923 -0.000065 1.246323 18 1 0 0.781407 2.019427 0.875009 19 1 0 0.780939 -2.018909 0.875295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265896 0.6759883 0.6001146 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.319396087343 1.341414832414 -0.000229463243 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 -1.319692685260 -1.340947710554 -0.000148017906 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 -3.596633820889 -2.662780621443 -0.000354161282 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 -5.881165553193 -1.318830031492 -0.000654090866 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 -5.881057973335 1.318727782770 -0.000748296324 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 -3.596633038743 2.662713904192 -0.000532474081 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 1.224313571011 2.550884507236 0.000052199898 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 1.223900273199 -2.550536519326 0.000152053804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.607259997440 -4.719399092834 -0.000285258249 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.664043777978 -2.348155848159 -0.000813785840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.663955372513 2.348159256187 -0.000988764985 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.607226064222 4.719378846569 -0.000600521237 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 1.477074054708 3.816054192359 -1.653437274445 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 1.476157084479 -3.815128116427 -1.653752119141 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.415803044308 -0.000185793108 0.000430730448 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 4.804234836172 -0.000226757004 -2.353938101943 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 4.803539122932 -0.000122458368 2.355208748995 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.476644455851 3.816164511735 1.653526685467 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 1.475761122672 -3.815184199512 1.654067674838 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 340.9585695594 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:\Y3\TS\Exercise 3\Chelotropic\minimum_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644579889 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.59D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.83D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17795 -1.11922 -1.04490 -1.03167 -0.99815 Alpha occ. eigenvalues -- -0.91461 -0.89273 -0.79307 -0.76054 -0.72276 Alpha occ. eigenvalues -- -0.64531 -0.59843 -0.59572 -0.59533 -0.55560 Alpha occ. eigenvalues -- -0.54856 -0.53900 -0.53414 -0.52351 -0.52254 Alpha occ. eigenvalues -- -0.48029 -0.47605 -0.45928 -0.43303 -0.42823 Alpha occ. eigenvalues -- -0.42123 -0.40650 -0.37281 -0.36097 Alpha virt. eigenvalues -- -0.00753 -0.00746 0.02406 0.07692 0.09668 Alpha virt. eigenvalues -- 0.10711 0.12248 0.13370 0.13865 0.14557 Alpha virt. eigenvalues -- 0.15941 0.16286 0.16479 0.16969 0.17226 Alpha virt. eigenvalues -- 0.17734 0.18794 0.19790 0.20418 0.20676 Alpha virt. eigenvalues -- 0.20949 0.21154 0.21498 0.32223 0.32734 Alpha virt. eigenvalues -- 0.32961 0.34537 0.36202 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11922 -1.04490 -1.03167 -0.99815 1 1 C 1S 0.19710 0.37304 0.00000 -0.23053 -0.28969 2 1PX 0.06154 -0.09865 0.00000 -0.17679 0.02723 3 1PY -0.04077 -0.06811 0.00000 0.04604 -0.20375 4 1PZ 0.00001 -0.00001 -0.01281 -0.00002 0.00001 5 2 C 1S 0.19714 0.37311 0.00000 -0.23071 0.28935 6 1PX 0.06157 -0.09861 0.00000 -0.17686 -0.02730 7 1PY 0.04073 0.06806 0.00000 -0.04588 -0.20390 8 1PZ 0.00001 -0.00001 -0.01281 -0.00002 0.00000 9 3 C 1S 0.06663 0.33438 0.00000 0.13756 0.38383 10 1PX 0.03216 0.01612 0.00000 -0.14985 0.05680 11 1PY 0.02932 0.12997 0.00000 0.04887 0.00717 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 0.00001 13 4 C 1S 0.03554 0.31601 0.00000 0.35835 0.15488 14 1PX 0.02227 0.11100 0.00000 0.02772 0.07825 15 1PY 0.00802 0.06033 0.00000 0.07526 -0.11322 16 1PZ 0.00000 0.00001 -0.00056 0.00000 0.00001 17 5 C 1S 0.03554 0.31602 0.00000 0.35841 -0.15461 18 1PX 0.02227 0.11099 0.00000 0.02775 -0.07827 19 1PY -0.00802 -0.06032 0.00000 -0.07522 -0.11330 20 1PZ 0.00000 0.00001 -0.00056 0.00001 -0.00001 21 6 C 1S 0.06661 0.33438 0.00000 0.13774 -0.38380 22 1PX 0.03215 0.01612 0.00000 -0.14980 -0.05695 23 1PY -0.02932 -0.12996 0.00000 -0.04887 0.00715 24 1PZ 0.00000 0.00001 -0.00267 -0.00002 -0.00001 25 7 C 1S 0.24849 0.08758 0.00000 -0.28016 -0.30548 26 1PX 0.03786 -0.09860 0.00001 0.07436 0.07725 27 1PY -0.10562 -0.02281 0.00000 0.06464 -0.02092 28 1PZ 0.00001 -0.00001 -0.05004 0.00001 0.00001 29 8 C 1S 0.24862 0.08768 0.00000 -0.28049 0.30531 30 1PX 0.03788 -0.09863 0.00001 0.07441 -0.07719 31 1PY 0.10563 0.02282 0.00000 -0.06465 -0.02099 32 1PZ 0.00000 -0.00001 -0.05007 0.00001 -0.00001 33 9 H 1S 0.01989 0.09575 0.00000 0.03824 0.17236 34 10 H 1S 0.00700 0.08881 0.00000 0.13352 0.06546 35 11 H 1S 0.00700 0.08881 0.00000 0.13354 -0.06535 36 12 H 1S 0.01988 0.09574 0.00000 0.03832 -0.17235 37 13 H 1S 0.08546 0.02947 0.02105 -0.09914 -0.13872 38 14 H 1S 0.08552 0.02952 0.02107 -0.09929 0.13867 39 15 S 1S 0.62031 -0.17489 0.00000 0.05217 0.00000 40 1PX 0.05312 -0.13030 0.00007 0.25431 0.00005 41 1PY -0.00003 -0.00001 -0.00001 0.00006 -0.12071 42 1PZ 0.00001 -0.00002 -0.45523 0.00004 0.00000 43 1D 0 0.04032 -0.02985 -0.00003 0.04997 0.00001 44 1D+1 -0.00001 0.00001 -0.09988 -0.00001 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01762 -0.00607 0.00001 0.01158 0.00000 47 1D-2 0.00001 0.00000 0.00000 -0.00002 0.01984 48 16 O 1S 0.32668 -0.17526 0.58715 0.24992 0.00004 49 1PX -0.12027 0.03542 -0.13592 -0.01068 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00002 -0.02794 51 1PZ 0.20531 -0.09345 0.15686 0.09962 0.00002 52 17 O 1S 0.32668 -0.17526 -0.58715 0.24993 0.00005 53 1PX -0.12021 0.03539 0.13587 -0.01065 0.00000 54 1PY -0.00001 0.00000 0.00001 0.00001 -0.02794 55 1PZ -0.20535 0.09346 0.15690 -0.09963 -0.00001 56 18 H 1S 0.08546 0.02947 -0.02105 -0.09914 -0.13872 57 19 H 1S 0.08552 0.02952 -0.02107 -0.09929 0.13868 6 7 8 9 10 O O O O O Eigenvalues -- -0.91461 -0.89273 -0.79307 -0.76054 -0.72276 1 1 C 1S 0.05246 -0.22482 0.20028 -0.24552 -0.06348 2 1PX 0.17197 0.19162 0.07519 0.09800 -0.11063 3 1PY 0.03499 0.05674 -0.31935 -0.15749 -0.09842 4 1PZ 0.00002 0.00002 0.00002 0.00002 -0.00001 5 2 C 1S -0.05230 -0.22492 0.20019 0.24568 -0.06331 6 1PX -0.17190 0.19158 0.07526 -0.09786 -0.11077 7 1PY 0.03498 -0.05669 0.31941 -0.15740 0.09831 8 1PZ -0.00002 0.00002 0.00000 0.00000 -0.00001 9 3 C 1S 0.29595 -0.16096 -0.30726 0.07717 0.08802 10 1PX -0.13187 -0.17522 0.02057 0.32334 -0.06177 11 1PY 0.00994 -0.02236 0.18925 0.00597 0.02901 12 1PZ -0.00001 -0.00002 0.00000 0.00004 -0.00001 13 4 C 1S 0.24118 0.32267 0.09271 -0.28162 -0.06370 14 1PX 0.06923 -0.14492 -0.11892 0.05305 0.14099 15 1PY -0.16983 0.12256 0.19259 0.18944 -0.07432 16 1PZ 0.00001 -0.00002 -0.00002 0.00000 0.00002 17 5 C 1S -0.24123 0.32272 0.09252 0.28168 -0.06349 18 1PX -0.06922 -0.14491 -0.11891 -0.05313 0.14092 19 1PY -0.16983 -0.12251 -0.19272 0.18926 0.07444 20 1PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00001 21 6 C 1S -0.29594 -0.16087 -0.30726 -0.07742 0.08788 22 1PX 0.13193 -0.17524 0.02077 -0.32330 -0.06198 23 1PY 0.00994 0.02235 -0.18927 0.00577 -0.02904 24 1PZ 0.00002 -0.00002 0.00001 -0.00004 -0.00001 25 7 C 1S 0.38410 0.24473 -0.16202 0.17553 -0.14956 26 1PX 0.02049 0.09915 -0.06433 0.20990 0.18805 27 1PY 0.02810 -0.01696 -0.16517 0.04851 -0.22159 28 1PZ 0.00000 0.00001 0.00000 0.00003 0.00003 29 8 C 1S -0.38394 0.24466 -0.16192 -0.17546 -0.14973 30 1PX -0.02053 0.09922 -0.06423 -0.21007 0.18801 31 1PY 0.02810 0.01699 0.16513 0.04842 0.22159 32 1PZ 0.00000 0.00001 -0.00001 -0.00002 0.00002 33 9 H 1S 0.12783 -0.05773 -0.25066 0.02951 0.02063 34 10 H 1S 0.12171 0.18154 0.04462 -0.21191 -0.08171 35 11 H 1S -0.12174 0.18156 0.04447 0.21192 -0.08154 36 12 H 1S -0.12782 -0.05769 -0.25067 -0.02974 0.02056 37 13 H 1S 0.17963 0.10679 -0.13448 0.11079 -0.13502 38 14 H 1S -0.17956 0.10674 -0.13439 -0.11072 -0.13510 39 15 S 1S 0.00000 0.12744 -0.02457 -0.00015 0.39208 40 1PX 0.00000 -0.20978 0.00831 0.00008 -0.12878 41 1PY 0.20751 0.00000 -0.00003 0.21005 0.00009 42 1PZ -0.00001 -0.00003 0.00000 0.00000 -0.00002 43 1D 0 0.00000 -0.04126 0.00724 0.00001 -0.01809 44 1D+1 0.00000 0.00001 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 -0.00001 -0.02024 0.01689 0.00001 -0.00974 47 1D-2 -0.03245 0.00001 0.00000 -0.02233 -0.00001 48 16 O 1S -0.00001 -0.22333 0.05082 0.00015 -0.38941 49 1PX 0.00000 -0.03450 0.00705 0.00005 -0.13476 50 1PY 0.05632 0.00000 -0.00001 0.08299 0.00004 51 1PZ 0.00000 -0.03045 -0.00385 -0.00004 0.16312 52 17 O 1S -0.00001 -0.22332 0.05081 0.00015 -0.38941 53 1PX 0.00000 -0.03450 0.00704 0.00005 -0.13472 54 1PY 0.05632 0.00000 -0.00001 0.08299 0.00003 55 1PZ 0.00000 0.03044 0.00385 0.00004 -0.16316 56 18 H 1S 0.17963 0.10679 -0.13448 0.11079 -0.13502 57 19 H 1S -0.17956 0.10674 -0.13439 -0.11072 -0.13510 11 12 13 14 15 O O O O O Eigenvalues -- -0.64531 -0.59843 -0.59572 -0.59533 -0.55560 1 1 C 1S -0.06704 0.18937 0.00017 0.09078 -0.10926 2 1PX -0.20893 0.16495 -0.00035 -0.14090 0.15229 3 1PY 0.02673 0.08467 0.00039 0.18001 -0.01103 4 1PZ -0.00003 0.00005 0.27402 -0.00062 0.00001 5 2 C 1S -0.06699 -0.18979 0.00022 0.08983 0.10931 6 1PX -0.20890 -0.16422 -0.00032 -0.14174 -0.15228 7 1PY -0.02670 0.08550 -0.00039 -0.17958 -0.01114 8 1PZ -0.00003 0.00001 0.27425 -0.00060 0.00000 9 3 C 1S -0.07109 0.18965 -0.00009 -0.02891 0.02304 10 1PX 0.06017 0.00671 0.00070 0.33078 0.04607 11 1PY 0.29973 -0.21567 -0.00010 -0.06155 0.37212 12 1PZ 0.00000 0.00002 0.14015 -0.00027 0.00000 13 4 C 1S -0.02040 -0.19514 0.00002 0.00010 0.05038 14 1PX 0.23823 0.16138 -0.00071 -0.31810 0.12738 15 1PY 0.24105 0.10112 0.00033 0.15408 0.00219 16 1PZ 0.00002 0.00002 0.08111 -0.00022 0.00002 17 5 C 1S -0.02050 0.19514 -0.00002 0.00110 -0.05040 18 1PX 0.23825 -0.15970 -0.00068 -0.31898 -0.12747 19 1PY -0.24112 0.10169 -0.00035 -0.15354 0.00226 20 1PZ 0.00004 -0.00001 0.08108 -0.00021 -0.00002 21 6 C 1S -0.07101 -0.18951 -0.00004 -0.02988 -0.02301 22 1PX 0.06027 -0.00830 0.00070 0.33073 -0.04604 23 1PY -0.29961 -0.21601 0.00016 0.06058 0.37215 24 1PZ 0.00002 0.00002 0.14004 -0.00027 -0.00002 25 7 C 1S 0.09131 0.03129 -0.00013 -0.05930 0.02788 26 1PX 0.15539 -0.31240 -0.00019 -0.07623 -0.16502 27 1PY 0.23941 -0.08040 0.00029 0.12254 0.22456 28 1PZ 0.00001 0.00001 0.45583 -0.00100 -0.00008 29 8 C 1S 0.09137 -0.03096 -0.00012 -0.05947 -0.02795 30 1PX 0.15541 0.31272 -0.00025 -0.07467 0.16505 31 1PY -0.23928 -0.07984 -0.00026 -0.12297 0.22476 32 1PZ 0.00002 0.00009 0.45687 -0.00099 0.00007 33 9 H 1S -0.22668 0.24501 0.00003 0.02733 -0.25596 34 10 H 1S -0.22350 -0.22961 0.00032 0.13556 -0.05278 35 11 H 1S -0.22359 0.22881 0.00027 0.13677 0.05285 36 12 H 1S -0.22656 -0.24516 0.00008 0.02616 0.25599 37 13 H 1S 0.14226 -0.04342 -0.22746 0.01268 0.08997 38 14 H 1S 0.14219 0.04329 -0.22806 0.01290 -0.09007 39 15 S 1S 0.00414 -0.00028 0.00021 0.09686 0.00001 40 1PX 0.05875 -0.00057 0.00046 0.22304 -0.00013 41 1PY -0.00011 -0.22144 0.00002 -0.00058 -0.34399 42 1PZ 0.00001 0.00002 0.16707 -0.00033 0.00001 43 1D 0 -0.00334 -0.00005 0.00003 0.01834 0.00000 44 1D+1 0.00000 0.00000 -0.02437 0.00005 0.00000 45 1D-1 0.00000 0.00000 -0.00005 0.00000 0.00000 46 1D+2 -0.02078 -0.00005 0.00004 0.01948 0.00000 47 1D-2 0.00002 -0.00582 0.00000 -0.00002 0.00296 48 16 O 1S -0.05006 0.00060 0.18750 -0.21710 0.00007 49 1PX 0.00502 0.00004 0.17040 -0.00452 -0.00004 50 1PY -0.00005 -0.16440 0.00008 -0.00044 -0.28750 51 1PZ 0.03636 -0.00075 -0.08882 0.28247 -0.00011 52 17 O 1S -0.05005 0.00057 -0.18844 -0.21629 0.00007 53 1PX 0.00503 0.00001 -0.17039 -0.00370 -0.00004 54 1PY -0.00005 -0.16440 -0.00006 -0.00045 -0.28751 55 1PZ -0.03635 0.00074 -0.09008 -0.28209 0.00013 56 18 H 1S 0.14226 -0.04338 0.22752 0.01170 0.08991 57 19 H 1S 0.14220 0.04335 0.22810 0.01192 -0.09002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53900 -0.53414 -0.52351 -0.52254 1 1 C 1S -0.00001 -0.06388 -0.05022 0.00467 0.00000 2 1PX 0.00000 0.03069 -0.21051 -0.29183 0.00011 3 1PY 0.00000 0.32002 -0.02162 -0.10450 0.00005 4 1PZ 0.12941 0.00000 -0.00002 0.00006 0.19555 5 2 C 1S 0.00001 -0.06434 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0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772910 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772896 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555636 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924112 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772897 Mulliken charges: 1 1 C 0.043020 2 C 0.043011 3 C -0.169645 4 C -0.137220 5 C -0.137232 6 C -0.169653 7 C -0.797017 8 C -0.797055 9 H 0.157505 10 H 0.151132 11 H 0.151135 12 H 0.157494 13 H 0.227090 14 H 0.227104 15 S 2.444364 16 O -0.924114 17 O -0.924112 18 H 0.227090 19 H 0.227103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043020 2 C 0.043011 3 C -0.012140 4 C 0.013912 5 C 0.013903 6 C -0.012159 7 C -0.342837 8 C -0.342847 15 S 2.444364 16 O -0.924114 17 O -0.924112 APT charges: 1 1 C 0.135133 2 C 0.135123 3 C -0.190113 4 C -0.187350 5 C -0.187355 6 C -0.190099 7 C -1.152355 8 C -1.152381 9 H 0.187801 10 H 0.190304 11 H 0.190297 12 H 0.187770 13 H 0.271783 14 H 0.271779 15 S 3.461494 16 O -1.257657 17 O -1.257657 18 H 0.271785 19 H 0.271782 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135133 2 C 0.135123 3 C -0.002312 4 C 0.002954 5 C 0.002942 6 C -0.002329 7 C -0.608787 8 C -0.608820 15 S 3.461494 16 O -1.257657 17 O -1.257657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5719 Y= 0.0004 Z= -0.0008 Tot= 5.5719 N-N= 3.409585695594D+02 E-N=-6.097596891187D+02 KE=-3.445647090016D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177954 -1.007936 2 O -1.119223 -1.081477 3 O -1.044896 -0.846664 4 O -1.031667 -0.985940 5 O -0.998149 -1.003211 6 O -0.914610 -0.917611 7 O -0.892735 -0.861490 8 O -0.793066 -0.778438 9 O -0.760538 -0.732008 10 O -0.722764 -0.650907 11 O -0.645312 -0.624160 12 O -0.598433 -0.585383 13 O -0.595716 -0.562554 14 O -0.595325 -0.506901 15 O -0.555599 -0.498943 16 O -0.548558 -0.543591 17 O -0.538997 -0.473638 18 O -0.534143 -0.487246 19 O -0.523512 -0.436735 20 O -0.522544 -0.393877 21 O -0.480295 -0.458404 22 O -0.476047 -0.442091 23 O -0.459278 -0.434124 24 O -0.433030 -0.302760 25 O -0.428227 -0.264129 26 O -0.421232 -0.258199 27 O -0.406501 -0.303748 28 O -0.372807 -0.395678 29 O -0.360975 -0.390392 30 V -0.007530 -0.287267 31 V -0.007457 -0.285241 32 V 0.024063 -0.191551 33 V 0.076924 -0.243524 34 V 0.096679 -0.192075 35 V 0.107110 -0.157702 36 V 0.122480 -0.172239 37 V 0.133697 -0.123881 38 V 0.138653 -0.114928 39 V 0.145567 -0.223802 40 V 0.159409 -0.193554 41 V 0.162860 -0.175398 42 V 0.164787 -0.183659 43 V 0.169693 -0.270364 44 V 0.172259 -0.200763 45 V 0.177340 -0.211984 46 V 0.187935 -0.248179 47 V 0.197897 -0.259483 48 V 0.204184 -0.266069 49 V 0.206761 -0.257848 50 V 0.209488 -0.234473 51 V 0.211542 -0.228982 52 V 0.214985 -0.200781 53 V 0.322226 -0.117618 54 V 0.327342 -0.116733 55 V 0.329611 -0.111818 56 V 0.345367 -0.076312 57 V 0.362017 -0.039450 Total kinetic energy from orbitals=-3.445647090016D+01 Exact polarizability: 112.834 0.006 89.463 0.008 -0.001 42.448 Approx polarizability: 83.507 0.006 79.054 0.005 -0.001 32.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8587 -0.0509 -0.0094 0.5183 3.3420 5.5588 Low frequencies --- 51.5122 127.8894 230.4720 Diagonal vibrational polarizability: 47.8700089 41.0338759 109.0301054 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 -- 51.5108 127.8891 230.4719 Red. masses -- 5.0406 3.8386 3.4993 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7831 0.0000 12.1722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 14 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 18 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4812 298.5764 299.3934 Red. masses -- 3.2578 10.8288 5.8770 Frc consts -- 0.1333 0.5688 0.3104 IR Inten -- 0.0001 13.1983 20.9504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.23 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 -0.18 0.08 0.11 0.00 0.05 0.16 0.00 8 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.38 0.04 0.00 10 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 0.09 0.23 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 0.03 0.22 0.03 0.00 -0.37 0.04 0.00 13 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 -0.03 0.24 0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.7808 403.9777 450.0071 Red. masses -- 2.6817 2.5572 6.7349 Frc consts -- 0.1667 0.2459 0.8036 IR Inten -- 7.9264 14.2682 151.2564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.03 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.58 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.58 0.23 -0.08 0.00 13 1 -0.01 0.30 0.36 -0.12 -0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 19 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.0861 495.7317 535.1680 Red. masses -- 2.3523 12.6024 6.0897 Frc consts -- 0.2870 1.8247 1.0276 IR Inten -- 0.0000 151.7183 0.4720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 14 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 19 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9363 637.9577 796.4815 Red. masses -- 6.5181 2.5544 1.1839 Frc consts -- 1.3230 0.6125 0.4425 IR Inten -- 22.9338 0.0000 43.6566 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 14 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 18 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 19 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.7863 824.6231 849.9486 Red. masses -- 4.5347 5.8589 6.3748 Frc consts -- 1.7005 2.3474 2.7133 IR Inten -- 38.5402 12.0700 198.5942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.02 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.03 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 14 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 15 16 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 19 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.4765 884.8574 900.0872 Red. masses -- 1.4869 2.9406 1.8410 Frc consts -- 0.6699 1.3566 0.8788 IR Inten -- 0.0000 11.7110 61.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 14 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 19 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.0957 956.3607 983.6164 Red. masses -- 1.4437 1.4840 1.6453 Frc consts -- 0.7092 0.7997 0.9379 IR Inten -- 0.0000 1.9621 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 14 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.1699 1035.8888 1052.2195 Red. masses -- 15.6109 1.2134 1.1914 Frc consts -- 9.7232 0.7672 0.7772 IR Inten -- 438.1584 92.8081 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 2 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 4 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 8 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 10 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 1 -0.11 -0.07 -0.05 0.48 0.00 0.05 -0.49 0.02 -0.04 14 1 -0.11 0.07 -0.05 0.48 0.00 0.05 0.49 0.02 0.04 15 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 18 1 -0.11 -0.07 0.05 -0.48 0.00 0.05 0.49 -0.02 -0.04 19 1 -0.11 0.07 0.05 -0.48 0.00 0.05 -0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1075.7870 1136.6962 1146.4276 Red. masses -- 3.4696 1.4857 1.5231 Frc consts -- 2.3658 1.1310 1.1794 IR Inten -- 77.2190 16.1545 7.7191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.32 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 14 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 19 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.9712 1204.0722 1208.9453 Red. masses -- 6.4197 1.1309 1.1627 Frc consts -- 5.3200 0.9660 1.0012 IR Inten -- 628.0112 130.0277 30.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.34 0.26 14 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.34 -0.26 19 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.1444 1232.3303 1246.1795 Red. masses -- 1.1963 1.2280 1.3680 Frc consts -- 1.0476 1.0988 1.2517 IR Inten -- 56.5957 117.9267 293.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.06 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.14 -0.22 0.00 -0.25 0.44 0.00 -0.20 0.26 0.00 11 1 -0.14 -0.21 0.00 -0.25 -0.44 0.00 -0.20 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.15 -0.18 0.14 0.15 0.16 -0.39 -0.09 -0.15 14 1 0.39 -0.15 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.15 0.18 0.14 0.15 -0.16 -0.39 -0.09 0.15 19 1 0.39 -0.15 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 37 38 39 A A A Frequencies -- 1256.1279 1288.5887 1374.3338 Red. masses -- 1.9373 1.5814 3.9632 Frc consts -- 1.8010 1.5472 4.4104 IR Inten -- 51.6705 0.2579 57.9367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.08 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.08 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 13 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 14 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 19 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1497.9348 1518.8917 1641.7594 Red. masses -- 5.1450 5.6005 10.3379 Frc consts -- 6.8017 7.6126 16.4173 IR Inten -- 6.2082 78.4685 0.7799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 14 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 19 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1659.6771 2658.2533 2659.5899 Red. masses -- 11.3490 1.0841 1.0853 Frc consts -- 18.4185 4.5134 4.5232 IR Inten -- 2.6762 4.1696 321.9582 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.01 0.00 0.00 0.00 0.07 0.00 0.00 -0.05 8 6 0.06 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.07 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.03 0.07 0.35 -0.42 -0.06 -0.28 0.33 14 1 -0.03 -0.02 0.03 -0.06 0.28 0.33 -0.07 0.35 0.42 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.02 0.03 -0.07 -0.35 -0.42 0.06 0.28 0.33 19 1 -0.03 -0.02 -0.03 0.06 -0.28 0.33 0.07 -0.35 0.42 46 47 48 A A A Frequencies -- 2740.4959 2745.8466 2747.1934 Red. masses -- 1.0499 1.0532 1.0690 Frc consts -- 4.6458 4.6784 4.7535 IR Inten -- 265.2136 24.0993 4.2101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.19 0.00 0.00 -0.27 0.00 10 1 -0.06 -0.04 0.00 0.01 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.04 0.00 0.02 -0.01 0.00 -0.56 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.27 0.00 13 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.07 14 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.07 19 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.07 49 50 51 A A A Frequencies -- 2753.8993 2758.4677 2767.6452 Red. masses -- 1.0701 1.0722 1.0782 Frc consts -- 4.7814 4.8069 4.8661 IR Inten -- 90.6984 332.3705 79.6429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.51 0.00 10 1 -0.46 -0.27 0.00 0.25 0.14 0.00 0.41 0.23 0.00 11 1 -0.45 0.26 0.00 -0.25 0.14 0.00 0.40 -0.23 0.00 12 1 0.00 -0.45 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.07 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 19 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.07 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.299312669.781563007.32773 X 1.00000 0.00001 -0.00012 Y -0.00001 1.00000 0.00003 Z 0.00012 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12126 0.03244 0.02880 Rotational constants (GHZ): 2.52659 0.67599 0.60011 Zero-point vibrational energy 357580.8 (Joules/Mol) 85.46386 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.11 184.00 331.60 379.09 429.58 (Kelvin) 430.76 467.29 581.23 647.46 654.77 713.25 769.99 844.47 917.88 1145.96 1147.84 1186.45 1222.88 1258.18 1273.11 1295.02 1313.74 1375.99 1415.20 1479.31 1490.41 1513.91 1547.82 1635.45 1649.45 1706.35 1732.39 1739.40 1754.07 1773.05 1792.97 1807.29 1853.99 1977.36 2155.19 2185.34 2362.12 2387.90 3824.63 3826.55 3942.96 3950.66 3952.59 3962.24 3968.81 3982.02 Zero-point correction= 0.136195 (Hartree/Particle) Thermal correction to Energy= 0.145228 Thermal correction to Enthalpy= 0.146172 Thermal correction to Gibbs Free Energy= 0.101636 Sum of electronic and zero-point Energies= 0.034551 Sum of electronic and thermal Energies= 0.043584 Sum of electronic and thermal Enthalpies= 0.044528 Sum of electronic and thermal Free Energies= -0.000008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.132 36.000 93.734 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.355 30.038 22.340 Vibration 1 0.596 1.977 4.759 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.425 Vibration 6 0.692 1.675 1.420 Vibration 7 0.709 1.626 1.286 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.178060D-46 -46.749433 -107.644548 Total V=0 0.786927D+16 15.895934 36.601742 Vib (Bot) 0.242626D-60 -60.615062 -139.571339 Vib (Bot) 1 0.401260D+01 0.603426 1.389440 Vib (Bot) 2 0.159492D+01 0.202738 0.466821 Vib (Bot) 3 0.854411D+00 -0.068333 -0.157343 Vib (Bot) 4 0.735906D+00 -0.133178 -0.306653 Vib (Bot) 5 0.637454D+00 -0.195551 -0.450272 Vib (Bot) 6 0.635424D+00 -0.196937 -0.453463 Vib (Bot) 7 0.577135D+00 -0.238722 -0.549679 Vib (Bot) 8 0.439915D+00 -0.356631 -0.821173 Vib (Bot) 9 0.381075D+00 -0.418990 -0.964760 Vib (Bot) 10 0.375264D+00 -0.425663 -0.980125 Vib (Bot) 11 0.332790D+00 -0.477829 -1.100243 Vib (Bot) 12 0.297398D+00 -0.526662 -1.212684 Vib (Bot) 13 0.257817D+00 -0.588688 -1.355504 Vib (V=0) 0.107227D+03 2.030305 4.674951 Vib (V=0) 1 0.454364D+01 0.657403 1.513727 Vib (V=0) 2 0.217145D+01 0.336751 0.775397 Vib (V=0) 3 0.148996D+01 0.173174 0.398748 Vib (V=0) 4 0.138970D+01 0.142920 0.329084 Vib (V=0) 5 0.131015D+01 0.117322 0.270144 Vib (V=0) 6 0.130856D+01 0.116792 0.268924 Vib (V=0) 7 0.126360D+01 0.101610 0.233965 Vib (V=0) 8 0.116598D+01 0.066690 0.153559 Vib (V=0) 9 0.112866D+01 0.052565 0.121034 Vib (V=0) 10 0.112516D+01 0.051214 0.117924 Vib (V=0) 11 0.110062D+01 0.041639 0.095877 Vib (V=0) 12 0.108176D+01 0.034131 0.078590 Vib (V=0) 13 0.106256D+01 0.026352 0.060678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857264D+06 5.933115 13.661502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135707 0.000183184 -0.000000458 2 6 -0.000116959 0.000146636 0.000000283 3 6 -0.000216993 0.000106596 0.000000176 4 6 0.000024582 -0.000163581 -0.000000026 5 6 -0.000023860 -0.000116811 -0.000000026 6 6 0.000133944 0.000059261 0.000000046 7 6 0.000103588 0.000005005 -0.000000556 8 6 -0.000099444 -0.000000066 0.000000710 9 1 0.000032225 -0.000025616 0.000000007 10 1 -0.000004447 -0.000005342 0.000000048 11 1 0.000012613 -0.000015955 -0.000000043 12 1 -0.000029706 -0.000008959 -0.000000013 13 1 -0.000002170 -0.000014517 0.000050694 14 1 0.000056166 -0.000031615 0.000046367 15 16 -0.000072011 0.000218594 0.000000139 16 8 0.000006478 -0.000145275 -0.000062310 17 8 0.000006632 -0.000145312 0.000062248 18 1 -0.000002152 -0.000014451 -0.000050199 19 1 0.000055807 -0.000031777 -0.000047088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218594 RMS 0.000078762 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189280 RMS 0.000047254 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 --- 0.00103 0.00530 0.01154 0.01229 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03019 0.03133 0.03167 0.03193 0.05145 Eigenvalues --- 0.05983 0.06198 0.06596 0.07688 0.07747 Eigenvalues --- 0.08937 0.09147 0.10737 0.10894 0.10960 Eigenvalues --- 0.10967 0.14917 0.15375 0.15463 0.16227 Eigenvalues --- 0.16730 0.21596 0.22418 0.24272 0.25040 Eigenvalues --- 0.25142 0.26295 0.26403 0.27469 0.28071 Eigenvalues --- 0.28311 0.28536 0.36976 0.39095 0.46360 Eigenvalues --- 0.46705 0.51580 0.52335 0.53752 0.54463 Eigenvalues --- 0.68724 Angle between quadratic step and forces= 43.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036928 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68236 -0.00019 0.00000 -0.00049 -0.00049 2.68187 R2 2.63280 -0.00009 0.00000 0.00000 0.00000 2.63280 R3 2.81661 0.00003 0.00000 0.00013 0.00013 2.81674 R4 2.63281 -0.00011 0.00000 -0.00001 -0.00001 2.63280 R5 2.81655 0.00011 0.00000 0.00018 0.00018 2.81674 R6 2.65053 -0.00018 0.00000 -0.00049 -0.00049 2.65004 R7 2.05665 0.00003 0.00000 0.00018 0.00018 2.05683 R8 2.63756 -0.00007 0.00000 0.00011 0.00011 2.63767 R9 2.05868 -0.00001 0.00000 0.00002 0.00002 2.05870 R10 2.65045 -0.00017 0.00000 -0.00042 -0.00042 2.65004 R11 2.05875 -0.00002 0.00000 -0.00005 -0.00005 2.05870 R12 2.05669 0.00003 0.00000 0.00014 0.00014 2.05683 R13 2.09728 0.00004 0.00000 0.00019 0.00019 2.09747 R14 3.36312 -0.00004 0.00000 -0.00034 -0.00034 3.36278 R15 2.09728 0.00004 0.00000 0.00019 0.00019 2.09747 R16 2.09719 0.00007 0.00000 0.00028 0.00028 2.09747 R17 3.36285 0.00002 0.00000 -0.00006 -0.00006 3.36278 R18 2.09719 0.00007 0.00000 0.00028 0.00028 2.09747 R19 2.73328 0.00002 0.00000 0.00010 0.00010 2.73338 R20 2.73327 0.00002 0.00000 0.00010 0.00010 2.73338 A1 2.09643 0.00004 0.00000 0.00026 0.00026 2.09669 A2 2.01474 -0.00003 0.00000 -0.00022 -0.00022 2.01453 A3 2.17201 -0.00001 0.00000 -0.00004 -0.00004 2.17197 A4 2.09689 -0.00003 0.00000 -0.00020 -0.00020 2.09669 A5 2.01458 0.00000 0.00000 -0.00005 -0.00005 2.01453 A6 2.17172 0.00003 0.00000 0.00025 0.00025 2.17197 A7 2.08385 0.00002 0.00000 0.00007 0.00007 2.08393 A8 2.10194 -0.00004 0.00000 -0.00036 -0.00036 2.10158 A9 2.09739 0.00002 0.00000 0.00029 0.00029 2.09768 A10 2.10251 0.00001 0.00000 0.00005 0.00005 2.10257 A11 2.08624 0.00000 0.00000 0.00010 0.00010 2.08634 A12 2.09443 0.00000 0.00000 -0.00015 -0.00015 2.09428 A13 2.10263 -0.00002 0.00000 -0.00006 -0.00006 2.10257 A14 2.09439 0.00001 0.00000 -0.00011 -0.00011 2.09428 A15 2.08617 0.00001 0.00000 0.00017 0.00017 2.08634 A16 2.08405 -0.00002 0.00000 -0.00013 -0.00013 2.08392 A17 2.10170 0.00000 0.00000 -0.00011 -0.00011 2.10158 A18 2.09744 0.00002 0.00000 0.00024 0.00024 2.09768 A19 1.94744 -0.00003 0.00000 -0.00012 -0.00012 1.94732 A20 1.83668 0.00009 0.00000 0.00039 0.00039 1.83707 A21 1.94743 -0.00003 0.00000 -0.00011 -0.00011 1.94732 A22 1.95967 -0.00004 0.00000 -0.00027 -0.00027 1.95940 A23 1.81639 0.00003 0.00000 0.00035 0.00035 1.81673 A24 1.95966 -0.00004 0.00000 -0.00027 -0.00027 1.95940 A25 1.94712 0.00000 0.00000 0.00020 0.00020 1.94732 A26 1.83686 0.00004 0.00000 0.00021 0.00021 1.83707 A27 1.94713 0.00000 0.00000 0.00019 0.00019 1.94732 A28 1.95948 -0.00002 0.00000 -0.00008 -0.00008 1.95940 A29 1.81716 0.00000 0.00000 -0.00042 -0.00042 1.81673 A30 1.95949 -0.00002 0.00000 -0.00010 -0.00010 1.95940 A31 1.72191 -0.00009 0.00000 -0.00034 -0.00034 1.72158 A32 1.90808 0.00006 0.00000 0.00060 0.00060 1.90867 A33 1.90808 0.00006 0.00000 0.00060 0.00060 1.90867 A34 1.90817 0.00006 0.00000 0.00050 0.00050 1.90867 A35 1.90818 0.00006 0.00000 0.00049 0.00049 1.90867 A36 2.07623 -0.00014 0.00000 -0.00160 -0.00160 2.07463 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 2.12973 0.00000 0.00000 -0.00014 -0.00014 2.12959 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -2.12973 0.00000 0.00000 0.00015 0.00015 -2.12959 D12 -1.01188 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D13 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D14 1.01185 0.00000 0.00000 0.00016 0.00016 1.01201 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -2.12940 0.00000 0.00000 -0.00019 -0.00019 -2.12959 D20 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D21 2.12950 0.00000 0.00000 0.00009 0.00009 2.12959 D22 1.01219 0.00000 0.00000 -0.00019 -0.00019 1.01201 D23 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D24 -1.01210 0.00000 0.00000 0.00009 0.00009 -1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 1.99133 0.00004 0.00000 0.00056 0.00056 1.99189 D39 -1.99128 -0.00004 0.00000 -0.00061 -0.00061 -1.99189 D40 -2.12177 -0.00001 0.00000 0.00002 0.00002 -2.12175 D41 -0.13046 0.00003 0.00000 0.00061 0.00061 -0.12985 D42 2.17011 -0.00005 0.00000 -0.00057 -0.00057 2.16954 D43 2.12181 0.00001 0.00000 -0.00006 -0.00006 2.12175 D44 -2.17007 0.00005 0.00000 0.00053 0.00053 -2.16954 D45 0.13050 -0.00003 0.00000 -0.00065 -0.00065 0.12985 D46 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D47 -1.99126 -0.00005 0.00000 -0.00063 -0.00063 -1.99189 D48 1.99119 0.00005 0.00000 0.00071 0.00071 1.99189 D49 2.12137 0.00002 0.00000 0.00038 0.00038 2.12175 D50 0.13014 -0.00003 0.00000 -0.00029 -0.00029 0.12985 D51 -2.17059 0.00006 0.00000 0.00105 0.00105 -2.16954 D52 -2.12147 -0.00002 0.00000 -0.00028 -0.00028 -2.12175 D53 2.17049 -0.00006 0.00000 -0.00095 -0.00095 2.16954 D54 -0.13024 0.00003 0.00000 0.00039 0.00039 -0.12985 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:37:34 2017.