Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\cheletro pic\exo\Exoprod_optfreq_min_PM6_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------- Exoprod_optfreq_min_PM6_1 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.75188 -0.71003 -0.00016 C 0.75313 0.70891 -0.00012 C 1.95931 1.40682 -0.00023 C 3.16775 0.6951 -0.00036 C 3.16649 -0.70073 -0.0004 C 1.95674 -1.4102 -0.0003 H 1.96575 2.49524 -0.0002 H 4.11162 1.23907 -0.00044 H 4.10936 -1.24643 -0.00051 H 1.96113 -2.49863 -0.00032 S -1.75784 0.00154 0.00024 O -2.49768 0.00212 -1.24281 O -2.49719 0.00206 1.24358 C -0.59369 1.34839 0.00004 H -0.72641 2.01804 0.8752 H -0.72665 2.01799 -0.87512 C -0.59599 -1.34725 -0.00002 H -0.73008 -2.01658 -0.87522 H -0.72985 -2.01672 0.8751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 estimate D2E/DX2 ! ! R2 R(1,6) 1.3935 estimate D2E/DX2 ! ! R3 R(1,17) 1.4909 estimate D2E/DX2 ! ! R4 R(2,3) 1.3935 estimate D2E/DX2 ! ! R5 R(2,14) 1.4909 estimate D2E/DX2 ! ! R6 R(3,4) 1.4025 estimate D2E/DX2 ! ! R7 R(3,7) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,8) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,9) 1.0894 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.4466 estimate D2E/DX2 ! ! R14 R(11,13) 1.4466 estimate D2E/DX2 ! ! R15 R(11,14) 1.7802 estimate D2E/DX2 ! ! R16 R(11,17) 1.7802 estimate D2E/DX2 ! ! R17 R(14,15) 1.1099 estimate D2E/DX2 ! ! R18 R(14,16) 1.1099 estimate D2E/DX2 ! ! R19 R(17,18) 1.1099 estimate D2E/DX2 ! ! R20 R(17,19) 1.1099 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.111 estimate D2E/DX2 ! ! A2 A(2,1,17) 115.3534 estimate D2E/DX2 ! ! A3 A(6,1,17) 124.5356 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1049 estimate D2E/DX2 ! ! A5 A(1,2,14) 115.3485 estimate D2E/DX2 ! ! A6 A(3,2,14) 124.5467 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4496 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.3933 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.1571 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4443 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.5483 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0074 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4416 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0089 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.5496 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.4487 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.3927 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1587 estimate D2E/DX2 ! ! A19 A(12,11,13) 118.5017 estimate D2E/DX2 ! ! A20 A(12,11,14) 109.5148 estimate D2E/DX2 ! ! A21 A(12,11,17) 109.5104 estimate D2E/DX2 ! ! A22 A(13,11,14) 109.5148 estimate D2E/DX2 ! ! A23 A(13,11,17) 109.5104 estimate D2E/DX2 ! ! A24 A(14,11,17) 98.4199 estimate D2E/DX2 ! ! A25 A(2,14,11) 105.4393 estimate D2E/DX2 ! ! A26 A(2,14,15) 111.5237 estimate D2E/DX2 ! ! A27 A(2,14,16) 111.5236 estimate D2E/DX2 ! ! A28 A(11,14,15) 112.2201 estimate D2E/DX2 ! ! A29 A(11,14,16) 112.2201 estimate D2E/DX2 ! ! A30 A(15,14,16) 104.0877 estimate D2E/DX2 ! ! A31 A(1,17,11) 105.4389 estimate D2E/DX2 ! ! A32 A(1,17,18) 111.5239 estimate D2E/DX2 ! ! A33 A(1,17,19) 111.524 estimate D2E/DX2 ! ! A34 A(11,17,18) 112.2204 estimate D2E/DX2 ! ! A35 A(11,17,19) 112.2204 estimate D2E/DX2 ! ! A36 A(18,17,19) 104.087 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -179.9995 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 179.9995 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0002 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,6,5) -179.9993 estimate D2E/DX2 ! ! D8 D(17,1,6,10) 0.0004 estimate D2E/DX2 ! ! D9 D(2,1,17,11) -0.0034 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 122.0466 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -122.0536 estimate D2E/DX2 ! ! D12 D(6,1,17,11) 179.9961 estimate D2E/DX2 ! ! D13 D(6,1,17,18) -57.9539 estimate D2E/DX2 ! ! D14 D(6,1,17,19) 57.946 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0001 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -180.0 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 179.9993 estimate D2E/DX2 ! ! D18 D(14,2,3,7) -0.0005 estimate D2E/DX2 ! ! D19 D(1,2,14,11) 0.0034 estimate D2E/DX2 ! ! D20 D(1,2,14,15) 122.0532 estimate D2E/DX2 ! ! D21 D(1,2,14,16) -122.0464 estimate D2E/DX2 ! ! D22 D(3,2,14,11) -179.9961 estimate D2E/DX2 ! ! D23 D(3,2,14,15) -57.9462 estimate D2E/DX2 ! ! D24 D(3,2,14,16) 57.9541 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0001 estimate D2E/DX2 ! ! D26 D(2,3,4,8) -179.9999 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D28 D(7,3,4,8) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -180.0 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -180.0 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0002 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.9999 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9998 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0 estimate D2E/DX2 ! ! D37 D(12,11,14,2) -114.2506 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 124.15 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 7.3486 estimate D2E/DX2 ! ! D40 D(13,11,14,2) 114.2412 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -7.3582 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -124.1596 estimate D2E/DX2 ! ! D43 D(17,11,14,2) -0.0047 estimate D2E/DX2 ! ! D44 D(17,11,14,15) -121.6041 estimate D2E/DX2 ! ! D45 D(17,11,14,16) 121.5946 estimate D2E/DX2 ! ! D46 D(12,11,17,1) 114.2541 estimate D2E/DX2 ! ! D47 D(12,11,17,18) -7.3454 estimate D2E/DX2 ! ! D48 D(12,11,17,19) -124.1463 estimate D2E/DX2 ! ! D49 D(13,11,17,1) -114.2446 estimate D2E/DX2 ! ! D50 D(13,11,17,18) 124.1559 estimate D2E/DX2 ! ! D51 D(13,11,17,19) 7.355 estimate D2E/DX2 ! ! D52 D(14,11,17,1) 0.0047 estimate D2E/DX2 ! ! D53 D(14,11,17,18) -121.5948 estimate D2E/DX2 ! ! D54 D(14,11,17,19) 121.6043 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 0.751878 -0.710032 -0.000156 2 6 0 0.753130 0.708906 -0.000121 3 6 0 1.959306 1.406817 -0.000226 4 6 0 3.167747 0.695102 -0.000364 5 6 0 3.166485 -0.700730 -0.000399 6 6 0 1.956737 -1.410195 -0.000297 7 1 0 1.965745 2.495239 -0.000199 8 1 0 4.111622 1.239073 -0.000444 9 1 0 4.109360 -1.246431 -0.000506 10 1 0 1.961127 -2.498627 -0.000324 11 16 0 -1.757839 0.001535 0.000240 12 8 0 -2.497683 0.002121 -1.242806 13 8 0 -2.497189 0.002058 1.243579 14 6 0 -0.593688 1.348394 0.000044 15 1 0 -0.726413 2.018041 0.875201 16 1 0 -0.726649 2.017990 -0.875116 17 6 0 -0.595992 -1.347249 -0.000024 18 1 0 -0.730082 -2.016584 -0.875218 19 1 0 -0.729845 -2.016724 0.875099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418939 0.000000 3 C 2.436992 1.393535 0.000000 4 C 2.794785 2.414656 1.402451 0.000000 5 C 2.414625 2.794880 2.428793 1.395833 0.000000 6 C 1.393526 2.437059 2.817013 2.428749 1.402437 7 H 3.427424 2.159032 1.088441 2.164556 3.414088 8 H 3.884185 3.400080 2.158843 1.089406 2.157804 9 H 3.400060 3.884279 3.415034 2.157820 1.089405 10 H 2.159017 3.427466 3.905444 3.414065 2.164560 11 S 2.608641 2.608705 3.973913 4.974177 4.974148 12 O 3.551195 3.551281 4.835486 5.841317 5.841265 13 O 3.551110 3.551197 4.835364 5.841165 5.841113 14 C 2.459200 1.490927 2.553662 3.817746 4.282267 15 H 3.223969 2.160803 2.890165 4.204909 4.828359 16 H 3.223926 2.160801 2.890211 4.204943 4.828360 17 C 1.490905 2.459249 3.756917 4.282164 3.817620 18 H 2.160791 3.223974 4.440506 4.828217 4.204761 19 H 2.160791 3.224017 4.440536 4.828215 4.204726 6 7 8 9 10 6 C 0.000000 7 H 3.905444 0.000000 8 H 3.414989 2.486512 0.000000 9 H 2.158843 4.312213 2.485505 0.000000 10 H 1.088441 4.993868 4.312196 2.486544 0.000000 11 S 3.973796 4.481477 5.998506 5.998453 4.481241 12 O 4.835320 5.261359 6.837867 6.837778 5.261035 13 O 4.835198 5.261247 6.837703 6.837614 5.260922 14 C 3.756924 2.804630 4.706580 5.371385 4.618079 15 H 4.440562 2.870846 4.977964 5.899859 5.328199 16 H 4.440532 2.870929 4.978015 5.899862 5.328154 17 C 2.553505 4.618139 5.371284 4.706432 2.804377 18 H 2.890016 5.328197 5.899714 4.977796 2.870612 19 H 2.889969 5.328242 5.899711 4.977745 2.870527 11 12 13 14 15 11 S 0.000000 12 O 1.446559 0.000000 13 O 1.446558 2.486385 0.000000 14 C 1.780246 2.642409 2.642407 0.000000 15 H 2.428105 3.418667 2.708420 1.109929 0.000000 16 H 2.428105 2.708410 3.418722 1.109929 1.750317 17 C 1.780199 2.642297 2.642296 2.695644 3.479685 18 H 2.428068 2.708266 3.418608 3.479621 4.397974 19 H 2.428069 3.418553 2.708277 3.479695 4.034766 16 17 18 19 16 H 0.000000 17 C 3.479611 0.000000 18 H 4.034575 1.109934 0.000000 19 H 4.397975 1.109934 1.750317 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 0.700853 -0.709383 -0.000148 2 6 0 0.700881 0.709555 -0.000113 3 6 0 1.906455 1.408506 -0.000218 4 6 0 3.115509 0.697833 -0.000356 5 6 0 3.115451 -0.698000 -0.000391 6 6 0 1.906315 -1.408507 -0.000289 7 1 0 1.911956 2.496933 -0.000191 8 1 0 4.058915 1.242618 -0.000436 9 1 0 4.058796 -1.242887 -0.000498 10 1 0 1.911643 -2.496935 -0.000316 11 16 0 -1.809477 0.000020 0.000248 12 8 0 -2.549321 -0.000032 -1.242798 13 8 0 -2.548827 -0.000094 1.243587 14 6 0 -0.646488 1.347882 0.000052 15 1 0 -0.779790 2.017414 0.875209 16 1 0 -0.780026 2.017363 -0.875108 17 6 0 -0.646468 -1.347762 -0.000016 18 1 0 -0.779981 -2.017212 -0.875210 19 1 0 -0.779743 -2.017352 0.875107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5319914 0.6741584 0.5986596 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.324419298651 -1.340539864514 -0.000278884924 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 1.324473616591 1.340865398273 -0.000212744509 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 3.602678097847 2.661690567076 -0.000411165753 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 5.887459255149 1.318713325913 -0.000671947959 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 5.887348397540 -1.319027957364 -0.000738088374 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 3.602412639883 -2.661692833005 -0.000545336308 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.613072871361 4.718519789660 -0.000360143147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.670237652735 2.348206842480 -0.000823126050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.670012274627 -2.348716959393 -0.000940289070 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 28 - 28 3.612481719348 -4.718523311118 -0.000596358914 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.419415967049 0.000037764340 0.000469446625 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 O12 Shell 12 SP 6 bf 38 - 41 -4.817518943234 -0.000060150185 -2.348547063954 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 O13 Shell 13 SP 6 bf 42 - 45 -4.816585316237 -0.000178398103 2.350039646961 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 C14 Shell 14 SP 6 bf 46 - 49 -1.221684410280 2.547128008209 0.000099060303 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 H15 Shell 15 S 6 bf 50 - 50 -1.473589152452 3.812360748907 1.653906113581 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 H16 Shell 16 S 6 bf 51 - 51 -1.474035044569 3.812263988438 -1.653713662153 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 C17 Shell 17 SP 6 bf 52 - 55 -1.221646815501 -2.546900874361 -0.000029441074 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 H18 Shell 18 S 6 bf 56 - 56 -1.473949672395 -3.811978694006 -1.653906414219 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 -1.473501579391 -3.812242869465 1.653713361515 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 340.8509561826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101632280237 A.U. after 20 cycles NFock= 19 Conv=0.53D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17766 -1.11933 -1.04417 -1.03197 -0.99784 Alpha occ. eigenvalues -- -0.91450 -0.89310 -0.79305 -0.76056 -0.72296 Alpha occ. eigenvalues -- -0.64532 -0.59848 -0.59577 -0.59541 -0.55543 Alpha occ. eigenvalues -- -0.54855 -0.53895 -0.53384 -0.52385 -0.52255 Alpha occ. eigenvalues -- -0.48037 -0.47616 -0.45918 -0.43310 -0.42808 Alpha occ. eigenvalues -- -0.42087 -0.40675 -0.37284 -0.36105 Alpha virt. eigenvalues -- -0.00754 -0.00753 0.02392 0.07688 0.09676 Alpha virt. eigenvalues -- 0.10672 0.12235 0.13302 0.13914 0.14573 Alpha virt. eigenvalues -- 0.15933 0.16278 0.16475 0.16949 0.17215 Alpha virt. eigenvalues -- 0.17701 0.18787 0.19779 0.20403 0.20659 Alpha virt. eigenvalues -- 0.20943 0.21148 0.21490 0.32191 0.32688 Alpha virt. eigenvalues -- 0.32934 0.34506 0.36196 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17766 -1.11933 -1.04417 -1.03197 -0.99784 1 1 C 1S 0.19602 0.37375 -0.00001 -0.23021 -0.28922 2 1PX -0.06116 0.09813 0.00001 0.17718 -0.02756 3 1PY 0.04062 0.06845 0.00000 -0.04611 0.20372 4 1PZ 0.00001 -0.00001 -0.01273 -0.00002 0.00001 5 2 C 1S 0.19600 0.37372 -0.00001 -0.23019 0.28930 6 1PX -0.06115 0.09812 0.00001 0.17718 0.02758 7 1PY -0.04064 -0.06848 0.00000 0.04611 0.20366 8 1PZ 0.00001 -0.00001 -0.01273 -0.00002 0.00000 9 3 C 1S 0.06627 0.33423 0.00001 0.13825 0.38440 10 1PX -0.03192 -0.01624 0.00001 0.14961 -0.05651 11 1PY -0.02918 -0.12993 0.00000 -0.04898 -0.00705 12 1PZ 0.00000 0.00000 -0.00265 -0.00002 0.00001 13 4 C 1S 0.03542 0.31571 0.00002 0.35833 0.15529 14 1PX -0.02216 -0.11097 0.00000 -0.02803 -0.07842 15 1PY -0.00800 -0.06030 0.00000 -0.07516 0.11362 16 1PZ 0.00000 0.00001 -0.00055 0.00000 0.00001 17 5 C 1S 0.03542 0.31572 0.00002 0.35833 -0.15528 18 1PX -0.02216 -0.11098 0.00000 -0.02803 0.07843 19 1PY 0.00800 0.06031 0.00000 0.07517 0.11361 20 1PZ 0.00000 0.00001 -0.00055 0.00000 0.00000 21 6 C 1S 0.06628 0.33426 0.00001 0.13823 -0.38439 22 1PX -0.03193 -0.01623 0.00001 0.14963 0.05650 23 1PY 0.02918 0.12994 0.00000 0.04897 -0.00704 24 1PZ 0.00000 0.00001 -0.00265 -0.00001 -0.00001 25 7 H 1S 0.01977 0.09569 0.00000 0.03849 0.17266 26 8 H 1S 0.00698 0.08869 0.00001 0.13341 0.06568 27 9 H 1S 0.00698 0.08870 0.00001 0.13341 -0.06568 28 10 H 1S 0.01978 0.09570 0.00000 0.03847 -0.17266 29 11 S 1S 0.62059 -0.17366 0.00000 0.05048 0.00001 30 1PX -0.05490 0.13077 -0.00010 -0.25458 0.00000 31 1PY -0.00002 0.00001 0.00001 -0.00001 0.12003 32 1PZ 0.00001 -0.00002 -0.45465 0.00007 0.00000 33 1D 0 0.04005 -0.02957 -0.00003 0.04950 0.00000 34 1D+1 0.00001 -0.00001 0.10036 0.00001 0.00000 35 1D-1 0.00000 0.00000 0.00001 0.00000 0.00000 36 1D+2 0.01797 -0.00618 0.00002 0.01164 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.01974 38 12 O 1S 0.32766 -0.17493 0.58740 0.24908 0.00000 39 1PX 0.12112 -0.03564 0.13683 0.01098 0.00000 40 1PY 0.00000 0.00000 0.00001 0.00000 0.02772 41 1PZ 0.20532 -0.09304 0.15595 0.09909 0.00000 42 13 O 1S 0.32767 -0.17492 -0.58738 0.24913 0.00000 43 1PX 0.12104 -0.03560 -0.13677 0.01095 0.00000 44 1PY 0.00002 -0.00001 -0.00002 0.00001 0.02772 45 1PZ -0.20536 0.09305 0.15599 -0.09911 0.00000 46 14 C 1S 0.24777 0.08861 -0.00001 -0.28112 0.30468 47 1PX -0.03816 0.09851 -0.00001 -0.07388 0.07713 48 1PY -0.10506 -0.02320 0.00000 0.06487 0.02135 49 1PZ 0.00001 -0.00001 -0.04991 0.00001 -0.00001 50 15 H 1S 0.08531 0.02983 -0.02102 -0.09953 0.13852 51 16 H 1S 0.08531 0.02983 0.02102 -0.09954 0.13852 52 17 C 1S 0.24780 0.08863 -0.00001 -0.28112 -0.30467 53 1PX -0.03817 0.09852 -0.00001 -0.07389 -0.07713 54 1PY 0.10507 0.02319 0.00000 -0.06488 0.02136 55 1PZ 0.00001 -0.00001 -0.04991 0.00001 0.00001 56 18 H 1S 0.08532 0.02984 0.02102 -0.09954 -0.13852 57 19 H 1S 0.08532 0.02984 -0.02102 -0.09953 -0.13852 6 7 8 9 10 O O O O O Eigenvalues -- -0.91450 -0.89310 -0.79305 -0.76056 -0.72296 1 1 C 1S -0.05302 -0.22567 0.20006 -0.24568 -0.06263 2 1PX 0.17166 -0.19109 -0.07591 -0.09801 0.11146 3 1PY 0.03540 -0.05716 0.31888 0.15753 0.09934 4 1PZ -0.00002 0.00002 0.00002 0.00001 0.00000 5 2 C 1S 0.05295 -0.22569 0.20006 0.24566 -0.06269 6 1PX -0.17174 -0.19103 -0.07591 0.09804 0.11146 7 1PY 0.03541 0.05716 -0.31886 0.15754 -0.09938 8 1PZ 0.00002 0.00002 0.00000 -0.00001 -0.00001 9 3 C 1S -0.29523 -0.16018 -0.30788 0.07762 0.08694 10 1PX -0.13206 0.17559 -0.02062 -0.32334 0.06117 11 1PY 0.00982 0.02241 -0.18909 -0.00573 -0.03025 12 1PZ 0.00001 -0.00002 0.00000 0.00003 -0.00001 13 4 C 1S -0.24095 0.32287 0.09331 -0.28160 -0.06366 14 1PX 0.06911 0.14443 0.11982 -0.05314 -0.14085 15 1PY -0.16968 -0.12221 -0.19310 -0.18924 0.07329 16 1PZ -0.00001 -0.00002 -0.00002 0.00000 0.00002 17 5 C 1S 0.24108 0.32276 0.09334 0.28159 -0.06368 18 1PX -0.06908 0.14446 0.11984 0.05311 -0.14087 19 1PY -0.16962 0.12227 0.19306 -0.18928 -0.07326 20 1PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00001 21 6 C 1S 0.29516 -0.16029 -0.30787 -0.07757 0.08696 22 1PX 0.13214 0.17553 -0.02055 0.32335 0.06114 23 1PY 0.00981 -0.02243 0.18909 -0.00581 0.03025 24 1PZ -0.00001 -0.00002 0.00001 -0.00003 0.00000 25 7 H 1S -0.12754 -0.05736 -0.25083 0.02988 0.01938 26 8 H 1S -0.12164 0.18147 0.04517 -0.21190 -0.08193 27 9 H 1S 0.12171 0.18142 0.04520 0.21190 -0.08195 28 10 H 1S 0.12750 -0.05741 -0.25082 -0.02984 0.01938 29 11 S 1S 0.00003 0.12843 -0.02564 0.00002 0.39237 30 1PX 0.00002 0.21026 -0.00923 0.00003 0.12963 31 1PY 0.20717 -0.00003 -0.00002 -0.20983 0.00004 32 1PZ 0.00001 -0.00004 0.00000 -0.00001 -0.00003 33 1D 0 0.00000 -0.04093 0.00725 -0.00001 -0.01792 34 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 35 1D-1 -0.00001 0.00000 0.00000 0.00001 0.00000 36 1D+2 0.00000 -0.02022 0.01687 0.00000 -0.00971 37 1D-2 0.03246 -0.00001 0.00000 -0.02243 0.00000 38 12 O 1S -0.00003 -0.22285 0.05164 -0.00004 -0.38865 39 1PX 0.00000 0.03432 -0.00742 0.00002 0.13525 40 1PY 0.05608 -0.00001 -0.00001 -0.08269 0.00002 41 1PZ 0.00000 -0.03042 -0.00398 0.00001 0.16210 42 13 O 1S -0.00003 -0.22284 0.05163 -0.00004 -0.38865 43 1PX 0.00000 0.03433 -0.00742 0.00002 0.13519 44 1PY 0.05608 -0.00001 -0.00001 -0.08269 0.00003 45 1PZ 0.00001 0.03041 0.00399 -0.00001 -0.16215 46 14 C 1S 0.38462 0.24459 -0.16101 -0.17560 -0.15010 47 1PX -0.02021 -0.09980 0.06504 0.20978 -0.18851 48 1PY 0.02867 -0.01699 -0.16443 -0.04859 -0.22197 49 1PZ 0.00000 0.00001 -0.00001 -0.00003 0.00003 50 15 H 1S 0.18003 0.10675 -0.13384 -0.11082 -0.13539 51 16 H 1S 0.18003 0.10676 -0.13383 -0.11082 -0.13539 52 17 C 1S -0.38452 0.24472 -0.16095 0.17561 -0.15013 53 1PX 0.02018 -0.09981 0.06500 -0.20982 -0.18847 54 1PY 0.02867 0.01698 0.16442 -0.04859 0.22198 55 1PZ 0.00000 0.00001 0.00000 0.00002 0.00004 56 18 H 1S -0.17998 0.10681 -0.13380 0.11083 -0.13541 57 19 H 1S -0.17998 0.10681 -0.13380 0.11082 -0.13541 11 12 13 14 15 O O O O O Eigenvalues -- -0.64532 -0.59848 -0.59577 -0.59541 -0.55543 1 1 C 1S -0.06706 0.18945 0.00046 -0.09008 0.10948 2 1PX 0.20874 -0.16474 0.00076 -0.14171 0.15359 3 1PY -0.02708 -0.08524 -0.00094 0.17968 -0.01142 4 1PZ -0.00003 0.00002 0.27407 0.00144 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0.00000 0.00000 1.23342 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.25900 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 0.77303 57 19 H 1S 0.00000 0.77303 Gross orbital populations: 1 1 1 C 1S 1.08291 2 1PX 0.92061 3 1PY 0.94881 4 1PZ 1.00421 5 2 C 1S 1.08291 6 1PX 0.92061 7 1PY 0.94881 8 1PZ 1.00421 9 3 C 1S 1.10639 10 1PX 0.97265 11 1PY 1.07369 12 1PZ 1.01717 13 4 C 1S 1.10578 14 1PX 1.03947 15 1PY 0.99565 16 1PZ 0.99624 17 5 C 1S 1.10578 18 1PX 1.03946 19 1PY 0.99566 20 1PZ 0.99624 21 6 C 1S 1.10638 22 1PX 0.97266 23 1PY 1.07369 24 1PZ 1.01717 25 7 H 1S 0.84254 26 8 H 1S 0.84883 27 9 H 1S 0.84883 28 10 H 1S 0.84254 29 11 S 1S 1.21595 30 1PX 0.65834 31 1PY 0.67445 32 1PZ 0.63844 33 1D 0 0.12775 34 1D+1 0.09447 35 1D-1 0.05856 36 1D+2 0.01418 37 1D-2 0.07396 38 12 O 1S 1.87848 39 1PX 1.72444 40 1PY 1.83906 41 1PZ 1.48187 42 13 O 1S 1.87848 43 1PX 1.72459 44 1PY 1.83906 45 1PZ 1.48172 46 14 C 1S 1.14680 47 1PX 1.15785 48 1PY 1.23342 49 1PZ 1.25899 50 15 H 1S 0.77304 51 16 H 1S 0.77304 52 17 C 1S 1.14679 53 1PX 1.15788 54 1PY 1.23342 55 1PZ 1.25900 56 18 H 1S 0.77303 57 19 H 1S 0.77303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169901 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137135 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137130 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848831 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848829 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842538 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.556099 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.923856 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.923854 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797059 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.773043 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.773042 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797093 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773031 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.773032 Mulliken charges: 1 1 C 0.043458 2 C 0.043461 3 C -0.169901 4 C -0.137135 5 C -0.137130 6 C -0.169907 7 H 0.157460 8 H 0.151169 9 H 0.151171 10 H 0.157462 11 S 2.443901 12 O -0.923856 13 O -0.923854 14 C -0.797059 15 H 0.226957 16 H 0.226958 17 C -0.797093 18 H 0.226969 19 H 0.226968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043458 2 C 0.043461 3 C -0.012441 4 C 0.014034 5 C 0.014041 6 C -0.012445 11 S 2.443901 12 O -0.923856 13 O -0.923854 14 C -0.343144 17 C -0.343156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6100 Y= 0.0006 Z= -0.0010 Tot= 5.6100 N-N= 3.408509561826D+02 E-N=-6.095488842815D+02 KE=-3.445293769711D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177658 -1.007051 2 O -1.119326 -1.081693 3 O -1.044167 -0.846044 4 O -1.031974 -0.986465 5 O -0.997838 -1.002848 6 O -0.914498 -0.917505 7 O -0.893096 -0.861781 8 O -0.793046 -0.778254 9 O -0.760558 -0.731985 10 O -0.722964 -0.651152 11 O -0.645317 -0.624153 12 O -0.598483 -0.585133 13 O -0.595772 -0.562632 14 O -0.595412 -0.506977 15 O -0.555428 -0.499251 16 O -0.548551 -0.543535 17 O -0.538947 -0.473039 18 O -0.533845 -0.486380 19 O -0.523850 -0.437647 20 O -0.522549 -0.393864 21 O -0.480373 -0.458425 22 O -0.476157 -0.442236 23 O -0.459178 -0.433875 24 O -0.433101 -0.302748 25 O -0.428077 -0.263907 26 O -0.420872 -0.257755 27 O -0.406748 -0.304117 28 O -0.372841 -0.395632 29 O -0.361052 -0.390386 30 V -0.007543 -0.287218 31 V -0.007532 -0.285213 32 V 0.023917 -0.191757 33 V 0.076884 -0.243495 34 V 0.096756 -0.192809 35 V 0.106724 -0.157796 36 V 0.122354 -0.172161 37 V 0.133019 -0.123521 38 V 0.139142 -0.114072 39 V 0.145735 -0.223788 40 V 0.159335 -0.193164 41 V 0.162783 -0.175376 42 V 0.164747 -0.183677 43 V 0.169486 -0.270355 44 V 0.172152 -0.200657 45 V 0.177011 -0.213099 46 V 0.187873 -0.248151 47 V 0.197794 -0.259683 48 V 0.204029 -0.265914 49 V 0.206590 -0.258031 50 V 0.209426 -0.234401 51 V 0.211478 -0.228965 52 V 0.214899 -0.200514 53 V 0.321910 -0.117512 54 V 0.326885 -0.116759 55 V 0.329335 -0.111229 56 V 0.345060 -0.076986 57 V 0.361956 -0.039069 Total kinetic energy from orbitals=-3.445293769711D+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 -0.000153548 -0.000013596 -0.000000073 2 6 -0.000154195 -0.000000893 0.000000296 3 6 -0.000214874 0.000040636 0.000000023 4 6 -0.000252501 0.000002721 -0.000000169 5 6 -0.000248950 0.000006328 -0.000000194 6 6 -0.000204827 -0.000041408 0.000000207 7 1 -0.000019612 0.000002921 -0.000000009 8 1 -0.000020457 -0.000001068 0.000000019 9 1 -0.000020215 0.000002612 0.000000000 10 1 -0.000017793 -0.000003512 -0.000000049 11 16 0.000291061 -0.000003151 -0.000000282 12 8 0.000628139 0.000007884 -0.000213751 13 8 0.000627568 0.000007873 0.000213576 14 6 -0.000099903 0.000169866 0.000000222 15 1 -0.000008358 0.000006706 -0.000000599 16 1 -0.000008447 0.000006863 0.000000529 17 6 -0.000105427 -0.000176328 0.000000211 18 1 -0.000008793 -0.000007254 0.000000821 19 1 -0.000008866 -0.000007201 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628139 RMS 0.000151742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832134 RMS 0.000216485 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00693 0.01190 0.01423 0.01622 0.02082 Eigenvalues --- 0.02099 0.02103 0.02116 0.02132 0.02136 Eigenvalues --- 0.03163 0.04746 0.05805 0.05981 0.06472 Eigenvalues --- 0.08115 0.08597 0.08637 0.09161 0.09332 Eigenvalues --- 0.10621 0.13475 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23243 0.24061 Eigenvalues --- 0.24653 0.27342 0.27423 0.32115 0.32607 Eigenvalues --- 0.32607 0.32608 0.32608 0.33043 0.34881 Eigenvalues --- 0.34882 0.34993 0.34993 0.38756 0.41760 Eigenvalues --- 0.44105 0.45669 0.46070 0.46602 0.97492 Eigenvalues --- 0.97493 RFO step: Lambda=-2.22036105D-05 EMin= 6.92850280D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00202280 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68141 0.00028 0.00000 0.00054 0.00054 2.68195 R2 2.63338 -0.00042 0.00000 -0.00089 -0.00089 2.63249 R3 2.81740 -0.00047 0.00000 -0.00147 -0.00147 2.81593 R4 2.63340 -0.00044 0.00000 -0.00093 -0.00093 2.63247 R5 2.81744 -0.00049 0.00000 -0.00153 -0.00153 2.81591 R6 2.65025 -0.00022 0.00000 -0.00050 -0.00050 2.64975 R7 2.05686 0.00000 0.00000 0.00001 0.00001 2.05686 R8 2.63774 0.00004 0.00000 0.00006 0.00006 2.63780 R9 2.05868 -0.00002 0.00000 -0.00005 -0.00005 2.05863 R10 2.65022 -0.00021 0.00000 -0.00046 -0.00046 2.64976 R11 2.05868 -0.00002 0.00000 -0.00005 -0.00005 2.05862 R12 2.05686 0.00000 0.00000 0.00001 0.00001 2.05686 R13 2.73360 -0.00014 0.00000 -0.00014 -0.00014 2.73346 R14 2.73360 -0.00014 0.00000 -0.00014 -0.00014 2.73346 R15 3.36418 -0.00058 0.00000 -0.00193 -0.00193 3.36225 R16 3.36409 -0.00056 0.00000 -0.00184 -0.00184 3.36224 R17 2.09746 0.00000 0.00000 0.00001 0.00001 2.09748 R18 2.09746 0.00000 0.00000 0.00001 0.00001 2.09748 R19 2.09747 0.00000 0.00000 0.00001 0.00001 2.09749 R20 2.09747 0.00000 0.00000 0.00001 0.00001 2.09749 A1 2.09633 0.00008 0.00000 0.00037 0.00037 2.09670 A2 2.01330 0.00021 0.00000 0.00092 0.00092 2.01422 A3 2.17356 -0.00029 0.00000 -0.00129 -0.00129 2.17227 A4 2.09623 0.00010 0.00000 0.00044 0.00044 2.09666 A5 2.01321 0.00022 0.00000 0.00099 0.00099 2.01420 A6 2.17375 -0.00033 0.00000 -0.00143 -0.00143 2.17232 A7 2.08479 -0.00019 0.00000 -0.00082 -0.00082 2.08397 A8 2.10126 0.00007 0.00000 0.00028 0.00028 2.10154 A9 2.09714 0.00011 0.00000 0.00053 0.00053 2.09767 A10 2.10215 0.00009 0.00000 0.00040 0.00040 2.10255 A11 2.08651 -0.00006 0.00000 -0.00026 -0.00026 2.08625 A12 2.09452 -0.00004 0.00000 -0.00014 -0.00014 2.09438 A13 2.10210 0.00010 0.00000 0.00043 0.00043 2.10253 A14 2.09455 -0.00004 0.00000 -0.00016 -0.00016 2.09439 A15 2.08653 -0.00006 0.00000 -0.00027 -0.00027 2.08627 A16 2.08477 -0.00019 0.00000 -0.00082 -0.00082 2.08395 A17 2.10125 0.00008 0.00000 0.00029 0.00029 2.10154 A18 2.09716 0.00011 0.00000 0.00052 0.00052 2.09769 A19 2.06824 0.00064 0.00000 0.00453 0.00453 2.07277 A20 1.91139 -0.00037 0.00000 -0.00206 -0.00205 1.90934 A21 1.91132 -0.00036 0.00000 -0.00195 -0.00194 1.90937 A22 1.91139 -0.00037 0.00000 -0.00205 -0.00205 1.90934 A23 1.91132 -0.00036 0.00000 -0.00194 -0.00194 1.90937 A24 1.71775 0.00083 0.00000 0.00317 0.00317 1.72093 A25 1.84026 -0.00063 0.00000 -0.00253 -0.00254 1.83773 A26 1.94646 0.00021 0.00000 0.00062 0.00062 1.94708 A27 1.94645 0.00021 0.00000 0.00062 0.00062 1.94708 A28 1.95861 0.00017 0.00000 0.00052 0.00052 1.95914 A29 1.95861 0.00017 0.00000 0.00052 0.00052 1.95913 A30 1.81667 -0.00010 0.00000 0.00037 0.00037 1.81704 A31 1.84026 -0.00063 0.00000 -0.00254 -0.00254 1.83771 A32 1.94646 0.00021 0.00000 0.00063 0.00063 1.94709 A33 1.94646 0.00021 0.00000 0.00063 0.00063 1.94709 A34 1.95862 0.00018 0.00000 0.00052 0.00052 1.95914 A35 1.95862 0.00018 0.00000 0.00053 0.00053 1.95914 A36 1.81666 -0.00010 0.00000 0.00037 0.00037 1.81703 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 D9 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D10 2.13011 -0.00007 0.00000 -0.00062 -0.00062 2.12950 D11 -2.13024 0.00007 0.00000 0.00063 0.00063 -2.12960 D12 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D13 -1.01149 -0.00007 0.00000 -0.00061 -0.00061 -1.01210 D14 1.01135 0.00007 0.00000 0.00064 0.00064 1.01199 D15 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 D19 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D20 2.13023 -0.00007 0.00000 -0.00063 -0.00063 2.12960 D21 -2.13011 0.00007 0.00000 0.00062 0.00062 -2.12949 D22 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D23 -1.01135 -0.00007 0.00000 -0.00064 -0.00064 -1.01199 D24 1.01149 0.00007 0.00000 0.00061 0.00061 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 0.00000 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 -1.99405 0.00013 0.00000 0.00139 0.00139 -1.99266 D38 2.16683 0.00019 0.00000 0.00197 0.00197 2.16879 D39 0.12826 0.00008 0.00000 0.00080 0.00080 0.12906 D40 1.99388 -0.00013 0.00000 -0.00136 -0.00136 1.99252 D41 -0.12843 -0.00008 0.00000 -0.00078 -0.00078 -0.12921 D42 -2.16699 -0.00019 0.00000 -0.00194 -0.00195 -2.16894 D43 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D44 -2.12239 0.00005 0.00000 0.00059 0.00059 -2.12180 D45 2.12223 -0.00005 0.00000 -0.00057 -0.00057 2.12165 D46 1.99411 -0.00014 0.00000 -0.00147 -0.00148 1.99264 D47 -0.12820 -0.00009 0.00000 -0.00089 -0.00089 -0.12909 D48 -2.16676 -0.00020 0.00000 -0.00205 -0.00205 -2.16881 D49 -1.99394 0.00014 0.00000 0.00144 0.00145 -1.99250 D50 2.16693 0.00020 0.00000 0.00203 0.00203 2.16896 D51 0.12837 0.00009 0.00000 0.00087 0.00087 0.12924 D52 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D53 -2.12223 0.00005 0.00000 0.00057 0.00057 -2.12166 D54 2.12240 -0.00005 0.00000 -0.00059 -0.00059 2.12181 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.011492 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-1.110474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750972 -0.710246 -0.000147 2 6 0 0.752218 0.708979 -0.000112 3 6 0 1.957658 1.407179 -0.000223 4 6 0 3.165606 0.695147 -0.000371 5 6 0 3.164381 -0.700716 -0.000406 6 6 0 1.955168 -1.410608 -0.000293 7 1 0 1.963922 2.495606 -0.000197 8 1 0 4.109519 1.238997 -0.000458 9 1 0 4.107335 -1.246223 -0.000521 10 1 0 1.959485 -2.499045 -0.000322 11 16 0 -1.754631 0.001548 0.000232 12 8 0 -2.491602 0.002254 -1.244433 13 8 0 -2.491147 0.002192 1.245165 14 6 0 -0.593240 1.349440 0.000053 15 1 0 -0.726187 2.018879 0.875345 16 1 0 -0.726414 2.018838 -0.875237 17 6 0 -0.595607 -1.348376 -0.000015 18 1 0 -0.729954 -2.017505 -0.875337 19 1 0 -0.729726 -2.017635 0.875242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419225 0.000000 3 C 2.437125 1.393044 0.000000 4 C 2.793848 2.413428 1.402186 0.000000 5 C 2.413428 2.793881 2.428868 1.395864 0.000000 6 C 1.393053 2.437158 2.817788 2.428860 1.402191 7 H 3.427643 2.158764 1.088445 2.164647 3.414320 8 H 3.883219 3.398881 2.158423 1.089378 2.157724 9 H 3.398889 3.883250 3.414916 2.157724 1.089376 10 H 2.158774 3.427669 3.906224 3.414322 2.164662 11 S 2.604745 2.604755 3.969495 4.968884 4.968889 12 O 3.545446 3.545442 4.828850 5.833677 5.833688 13 O 3.545377 3.545374 4.828752 5.833558 5.833568 14 C 2.459515 1.490117 2.551552 3.815367 4.280521 15 H 3.224377 2.160542 2.888567 4.202998 4.826972 16 H 3.224337 2.160539 2.888602 4.203019 4.826965 17 C 1.490129 2.459541 3.756627 4.280503 3.815360 18 H 2.160561 3.224371 4.440444 4.826948 4.203008 19 H 2.160564 3.224411 4.440475 4.826955 4.202987 6 7 8 9 10 6 C 0.000000 7 H 3.906223 0.000000 8 H 3.414913 2.486494 0.000000 9 H 2.158436 4.312251 2.485221 0.000000 10 H 1.088446 4.994653 4.312262 2.486529 0.000000 11 S 3.969483 4.477495 5.993291 5.993295 4.477457 12 O 4.828854 5.255151 6.830212 6.830226 5.255139 13 O 4.828756 5.255062 6.830084 6.830098 5.255049 14 C 3.756628 2.802280 4.704056 5.369626 4.618143 15 H 4.440471 2.868889 4.975871 5.898387 5.328345 16 H 4.440440 2.868956 4.975906 5.898380 5.328301 17 C 2.551534 4.618158 5.369609 4.704051 2.802237 18 H 2.888582 5.328321 5.898365 4.975896 2.868904 19 H 2.888547 5.328365 5.898372 4.975861 2.868836 11 12 13 14 15 11 S 0.000000 12 O 1.446484 0.000000 13 O 1.446484 2.489598 0.000000 14 C 1.779225 2.639589 2.639590 0.000000 15 H 2.427580 3.417151 2.705343 1.109937 0.000000 16 H 2.427577 2.705328 3.417199 1.109937 1.750582 17 C 1.779223 2.639617 2.639617 2.697818 3.481625 18 H 2.427583 2.705377 3.417237 3.481569 4.399693 19 H 2.427586 3.417189 2.705392 3.481635 4.036516 16 17 18 19 16 H 0.000000 17 C 3.481559 0.000000 18 H 4.036344 1.109942 0.000000 19 H 4.399693 1.109942 1.750579 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 0.698930 -0.709595 -0.000136 2 6 0 0.698923 0.709630 -0.000100 3 6 0 1.903746 1.408895 -0.000211 4 6 0 3.112322 0.697930 -0.000359 5 6 0 3.112330 -0.697934 -0.000394 6 6 0 1.903745 -1.408893 -0.000282 7 1 0 1.909048 2.497327 -0.000185 8 1 0 4.055754 1.242614 -0.000447 9 1 0 4.055766 -1.242608 -0.000509 10 1 0 1.909023 -2.497326 -0.000311 11 16 0 -1.807300 -0.000015 0.000243 12 8 0 -2.544271 0.000041 -1.244422 13 8 0 -2.543816 -0.000022 1.245177 14 6 0 -0.647101 1.348903 0.000064 15 1 0 -0.780638 2.018224 0.875356 16 1 0 -0.780866 2.018182 -0.875225 17 6 0 -0.647084 -1.348915 -0.000004 18 1 0 -0.780840 -2.018162 -0.875326 19 1 0 -0.780612 -2.018292 0.875253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5288459 0.6757507 0.5999215 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 340.9636534525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\cheletropic\exo\Exoprod_optfreq_min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644106352 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.000089014 0.000207520 0.000000155 2 6 0.000088728 -0.000225503 0.000000101 3 6 0.000022602 0.000179249 -0.000000310 4 6 0.000127316 -0.000120444 0.000000054 5 6 0.000120703 0.000118509 0.000000052 6 6 0.000020748 -0.000168801 -0.000000338 7 1 0.000004564 0.000010134 0.000000103 8 1 0.000032249 -0.000005184 -0.000000020 9 1 0.000031771 0.000004444 -0.000000020 10 1 0.000005090 -0.000008312 0.000000105 11 16 -0.000348420 0.000005649 0.000000056 12 8 0.000155489 -0.000002932 -0.000088698 13 8 0.000155191 -0.000002943 0.000088557 14 6 -0.000217710 0.000257293 0.000000123 15 1 -0.000017687 0.000052640 0.000006883 16 1 -0.000017812 0.000052980 -0.000006891 17 6 -0.000219328 -0.000254333 0.000000092 18 1 -0.000016301 -0.000050157 -0.000004979 19 1 -0.000016207 -0.000049809 0.000004974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348420 RMS 0.000107328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337865 RMS 0.000071963 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.18D-05 DEPred=-1.11D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 5.0454D-01 3.2341D-02 Trust test= 1.06D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00693 0.01191 0.01423 0.01622 0.02082 Eigenvalues --- 0.02099 0.02103 0.02116 0.02132 0.02136 Eigenvalues --- 0.03171 0.04759 0.05856 0.05984 0.06464 Eigenvalues --- 0.08106 0.08159 0.08603 0.08617 0.09191 Eigenvalues --- 0.10601 0.13494 0.15992 0.16000 0.16000 Eigenvalues --- 0.16007 0.19319 0.22000 0.22644 0.24061 Eigenvalues --- 0.24653 0.27344 0.27787 0.32116 0.32604 Eigenvalues --- 0.32607 0.32607 0.32608 0.34870 0.34881 Eigenvalues --- 0.34992 0.34993 0.37210 0.38658 0.41764 Eigenvalues --- 0.44045 0.46069 0.46080 0.51499 0.97493 Eigenvalues --- 0.97506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.08139455D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06970 -0.06970 Iteration 1 RMS(Cart)= 0.00052903 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68195 0.00009 0.00004 0.00023 0.00027 2.68221 R2 2.63249 0.00020 -0.00006 0.00044 0.00038 2.63287 R3 2.81593 0.00033 -0.00010 0.00100 0.00090 2.81683 R4 2.63247 0.00021 -0.00006 0.00046 0.00040 2.63287 R5 2.81591 0.00034 -0.00011 0.00102 0.00091 2.81683 R6 2.64975 0.00018 -0.00003 0.00040 0.00037 2.65012 R7 2.05686 0.00001 0.00000 0.00003 0.00003 2.05690 R8 2.63780 -0.00004 0.00000 -0.00010 -0.00010 2.63770 R9 2.05863 0.00003 0.00000 0.00008 0.00007 2.05870 R10 2.64976 0.00018 -0.00003 0.00039 0.00036 2.65012 R11 2.05862 0.00003 0.00000 0.00008 0.00007 2.05869 R12 2.05686 0.00001 0.00000 0.00003 0.00003 2.05689 R13 2.73346 0.00000 -0.00001 -0.00001 -0.00002 2.73344 R14 2.73346 0.00000 -0.00001 -0.00001 -0.00002 2.73344 R15 3.36225 0.00013 -0.00013 0.00047 0.00033 3.36258 R16 3.36224 0.00013 -0.00013 0.00046 0.00033 3.36258 R17 2.09748 0.00004 0.00000 0.00013 0.00013 2.09761 R18 2.09748 0.00004 0.00000 0.00013 0.00013 2.09761 R19 2.09749 0.00004 0.00000 0.00012 0.00012 2.09761 R20 2.09749 0.00004 0.00000 0.00012 0.00012 2.09761 A1 2.09670 -0.00002 0.00003 -0.00006 -0.00003 2.09667 A2 2.01422 0.00003 0.00006 0.00016 0.00022 2.01444 A3 2.17227 -0.00001 -0.00009 -0.00010 -0.00019 2.17208 A4 2.09666 -0.00002 0.00003 -0.00004 -0.00001 2.09666 A5 2.01420 0.00003 0.00007 0.00017 0.00024 2.01444 A6 2.17232 -0.00001 -0.00010 -0.00013 -0.00023 2.17209 A7 2.08397 0.00001 -0.00006 0.00001 -0.00005 2.08392 A8 2.10154 0.00000 0.00002 0.00002 0.00004 2.10159 A9 2.09767 -0.00001 0.00004 -0.00003 0.00001 2.09768 A10 2.10255 0.00001 0.00003 0.00003 0.00006 2.10261 A11 2.08625 0.00002 -0.00002 0.00013 0.00011 2.08636 A12 2.09438 -0.00003 -0.00001 -0.00015 -0.00016 2.09422 A13 2.10253 0.00002 0.00003 0.00004 0.00007 2.10261 A14 2.09439 -0.00003 -0.00001 -0.00016 -0.00017 2.09422 A15 2.08627 0.00001 -0.00002 0.00011 0.00009 2.08636 A16 2.08395 0.00001 -0.00006 0.00002 -0.00004 2.08392 A17 2.10154 0.00000 0.00002 0.00002 0.00004 2.10158 A18 2.09769 -0.00001 0.00004 -0.00004 0.00000 2.09768 A19 2.07277 0.00016 0.00032 0.00155 0.00186 2.07463 A20 1.90934 -0.00008 -0.00014 -0.00056 -0.00070 1.90864 A21 1.90937 -0.00008 -0.00014 -0.00059 -0.00073 1.90864 A22 1.90934 -0.00008 -0.00014 -0.00056 -0.00070 1.90864 A23 1.90937 -0.00008 -0.00014 -0.00059 -0.00073 1.90865 A24 1.72093 0.00016 0.00022 0.00056 0.00078 1.72171 A25 1.83773 -0.00011 -0.00018 -0.00045 -0.00063 1.83710 A26 1.94708 0.00004 0.00004 0.00026 0.00030 1.94738 A27 1.94708 0.00004 0.00004 0.00026 0.00030 1.94738 A28 1.95914 0.00004 0.00004 0.00015 0.00019 1.95932 A29 1.95913 0.00004 0.00004 0.00015 0.00019 1.95932 A30 1.81704 -0.00004 0.00003 -0.00033 -0.00030 1.81674 A31 1.83771 -0.00011 -0.00018 -0.00044 -0.00062 1.83709 A32 1.94709 0.00004 0.00004 0.00025 0.00029 1.94738 A33 1.94709 0.00004 0.00004 0.00025 0.00029 1.94738 A34 1.95914 0.00003 0.00004 0.00015 0.00019 1.95932 A35 1.95914 0.00003 0.00004 0.00015 0.00019 1.95933 A36 1.81703 -0.00004 0.00003 -0.00032 -0.00029 1.81673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D10 2.12950 0.00000 -0.00004 0.00005 0.00001 2.12950 D11 -2.12960 0.00000 0.00004 -0.00004 0.00001 -2.12959 D12 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D13 -1.01210 0.00000 -0.00004 0.00005 0.00001 -1.01209 D14 1.01199 0.00000 0.00004 -0.00003 0.00001 1.01200 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D20 2.12960 0.00000 -0.00004 0.00003 -0.00001 2.12959 D21 -2.12949 0.00000 0.00004 -0.00005 -0.00001 -2.12950 D22 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D23 -1.01199 0.00000 -0.00004 0.00003 -0.00001 -1.01200 D24 1.01210 0.00000 0.00004 -0.00005 -0.00001 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 0.00000 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 -1.99266 0.00005 0.00010 0.00060 0.00069 -1.99197 D38 2.16879 0.00004 0.00014 0.00049 0.00062 2.16942 D39 0.12906 0.00005 0.00006 0.00070 0.00076 0.12982 D40 1.99252 -0.00005 -0.00009 -0.00057 -0.00067 1.99186 D41 -0.12921 -0.00005 -0.00005 -0.00068 -0.00074 -0.12994 D42 -2.16894 -0.00004 -0.00014 -0.00046 -0.00060 -2.16954 D43 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D44 -2.12180 0.00000 0.00004 -0.00010 -0.00006 -2.12186 D45 2.12165 0.00000 -0.00004 0.00012 0.00008 2.12173 D46 1.99264 -0.00004 -0.00010 -0.00057 -0.00067 1.99196 D47 -0.12909 -0.00005 -0.00006 -0.00067 -0.00073 -0.12982 D48 -2.16881 -0.00004 -0.00014 -0.00047 -0.00061 -2.16942 D49 -1.99250 0.00004 0.00010 0.00054 0.00064 -1.99185 D50 2.16896 0.00004 0.00014 0.00044 0.00058 2.16954 D51 0.12924 0.00005 0.00006 0.00065 0.00071 0.12994 D52 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D53 -2.12166 0.00000 0.00004 -0.00011 -0.00007 -2.12173 D54 2.12181 0.00000 -0.00004 0.00009 0.00005 2.12185 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002196 0.001800 NO RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-1.163691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750823 -0.710331 -0.000144 2 6 0 0.752074 0.709035 -0.000109 3 6 0 1.957704 1.407329 -0.000224 4 6 0 3.165776 0.695124 -0.000376 5 6 0 3.164544 -0.700687 -0.000411 6 6 0 1.955215 -1.410757 -0.000295 7 1 0 1.964027 2.495773 -0.000196 8 1 0 4.109814 1.238833 -0.000465 9 1 0 4.107619 -1.246060 -0.000528 10 1 0 1.959611 -2.499209 -0.000322 11 16 0 -1.754648 0.001557 0.000225 12 8 0 -2.490439 0.002241 -1.245127 13 8 0 -2.490013 0.002178 1.245828 14 6 0 -0.593666 1.350032 0.000059 15 1 0 -0.726771 2.019611 0.875307 16 1 0 -0.726996 2.019583 -0.875177 17 6 0 -0.596045 -1.348961 -0.000009 18 1 0 -0.730548 -2.018235 -0.875276 19 1 0 -0.730323 -2.018352 0.875203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419366 0.000000 3 C 2.437426 1.393255 0.000000 4 C 2.794155 2.413743 1.402381 0.000000 5 C 2.413740 2.794159 2.429031 1.395811 0.000000 6 C 1.393255 2.437431 2.818087 2.429031 1.402382 7 H 3.427968 2.158996 1.088462 2.164841 3.414468 8 H 3.883563 3.399281 2.158696 1.089416 2.157608 9 H 3.399278 3.883566 3.415056 2.157606 1.089414 10 H 2.158993 3.427969 3.906538 3.414468 2.164843 11 S 2.604644 2.604646 3.969604 4.969065 4.969064 12 O 3.544506 3.544505 4.828047 5.832861 5.832860 13 O 3.544451 3.544451 4.827969 5.832766 5.832765 14 C 2.460233 1.490601 2.552013 3.816059 4.281306 15 H 3.225257 2.161237 2.889265 4.203928 4.827963 16 H 3.225223 2.161233 2.889293 4.203944 4.827957 17 C 1.490604 2.460238 3.757495 4.281306 3.816056 18 H 2.161233 3.225227 4.441498 4.827951 4.203934 19 H 2.161237 3.225261 4.441526 4.827958 4.203918 6 7 8 9 10 6 C 0.000000 7 H 3.906540 0.000000 8 H 3.415059 2.486826 0.000000 9 H 2.158696 4.312343 2.484894 0.000000 10 H 1.088460 4.994983 4.312346 2.486830 0.000000 11 S 3.969600 4.477684 5.993561 5.993557 4.477672 12 O 4.828045 5.254505 6.829472 6.829470 5.254497 13 O 4.827967 5.254433 6.829370 6.829367 5.254425 14 C 3.757493 2.802590 4.704794 5.370454 4.619077 15 H 4.441526 2.869430 4.976861 5.899409 5.329456 16 H 4.441499 2.869486 4.976889 5.899402 5.329419 17 C 2.552009 4.619084 5.370455 4.704790 2.802578 18 H 2.889281 5.329424 5.899398 4.976877 2.869466 19 H 2.889253 5.329462 5.899405 4.976849 2.869410 11 12 13 14 15 11 S 0.000000 12 O 1.446475 0.000000 13 O 1.446475 2.490955 0.000000 14 C 1.779400 2.639087 2.639088 0.000000 15 H 2.427929 3.417096 2.704874 1.110006 0.000000 16 H 2.427926 2.704860 3.417136 1.110006 1.750484 17 C 1.779399 2.639090 2.639091 2.698994 3.482893 18 H 2.427930 2.704872 3.417144 3.482840 4.400995 19 H 2.427933 3.417104 2.704887 3.482895 4.037964 16 17 18 19 16 H 0.000000 17 C 3.482837 0.000000 18 H 4.037820 1.110006 0.000000 19 H 4.400995 1.110005 1.750479 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 0.698642 -0.709680 -0.000130 2 6 0 0.698641 0.709686 -0.000094 3 6 0 1.903656 1.409044 -0.000209 4 6 0 3.112355 0.697904 -0.000361 5 6 0 3.112354 -0.697907 -0.000396 6 6 0 1.903652 -1.409044 -0.000280 7 1 0 1.909018 2.497493 -0.000182 8 1 0 4.055913 1.242446 -0.000451 9 1 0 4.055910 -1.242448 -0.000513 10 1 0 1.909008 -2.497491 -0.000307 11 16 0 -1.807456 -0.000002 0.000240 12 8 0 -2.543247 0.000033 -1.245112 13 8 0 -2.542821 -0.000030 1.245843 14 6 0 -0.647663 1.349496 0.000073 15 1 0 -0.781359 2.018957 0.875322 16 1 0 -0.781584 2.018930 -0.875162 17 6 0 -0.647661 -1.349497 0.000006 18 1 0 -0.781574 -2.018890 -0.875262 19 1 0 -0.781350 -2.019007 0.875218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273769 0.6758243 0.5999733 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 340.9492862277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\cheletropic\exo\Exoprod_optfreq_min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645128132 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9970 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 0.000022239 0.000097395 0.000000076 2 6 0.000024313 -0.000099166 0.000000064 3 6 -0.000041267 -0.000040140 -0.000000053 4 6 -0.000032923 -0.000022240 0.000000007 5 6 -0.000033391 0.000022431 0.000000023 6 6 -0.000040147 0.000042169 -0.000000066 7 1 -0.000000518 -0.000022481 0.000000001 8 1 -0.000003335 0.000004498 -0.000000015 9 1 -0.000002669 -0.000005130 -0.000000017 10 1 -0.000000165 0.000021561 0.000000007 11 16 -0.000073184 0.000000364 -0.000000022 12 8 0.000006525 -0.000000313 0.000019822 13 8 0.000006350 -0.000000313 -0.000019907 14 6 0.000050660 0.000039633 -0.000000079 15 1 0.000016612 -0.000017190 -0.000028488 16 1 0.000016511 -0.000016931 0.000028609 17 6 0.000051986 -0.000038768 -0.000000083 18 1 0.000016149 0.000017175 0.000028222 19 1 0.000016254 0.000017448 -0.000028102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099166 RMS 0.000030025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136928 RMS 0.000023775 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.02D-06 DEPred=-1.16D-06 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-03 DXNew= 5.0454D-01 1.1954D-02 Trust test= 8.78D-01 RLast= 3.98D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00693 0.01191 0.01423 0.01622 0.02082 Eigenvalues --- 0.02099 0.02103 0.02116 0.02132 0.02136 Eigenvalues --- 0.03172 0.04762 0.05860 0.05984 0.06464 Eigenvalues --- 0.07521 0.08104 0.08613 0.08757 0.09196 Eigenvalues --- 0.10598 0.13497 0.16000 0.16000 0.16001 Eigenvalues --- 0.16026 0.18981 0.22000 0.22656 0.24061 Eigenvalues --- 0.24653 0.27344 0.28564 0.32117 0.32607 Eigenvalues --- 0.32607 0.32608 0.32796 0.34872 0.34881 Eigenvalues --- 0.34993 0.35011 0.37179 0.39896 0.41764 Eigenvalues --- 0.44659 0.45988 0.46071 0.56550 0.97493 Eigenvalues --- 0.97523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.16470017D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88277 0.13328 -0.01604 Iteration 1 RMS(Cart)= 0.00010954 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68221 -0.00014 -0.00002 -0.00028 -0.00030 2.68191 R2 2.63287 -0.00008 -0.00006 -0.00008 -0.00014 2.63273 R3 2.81683 -0.00005 -0.00013 0.00003 -0.00010 2.81673 R4 2.63287 -0.00008 -0.00006 -0.00007 -0.00014 2.63274 R5 2.81683 -0.00005 -0.00013 0.00004 -0.00010 2.81673 R6 2.65012 -0.00005 -0.00005 -0.00002 -0.00007 2.65005 R7 2.05690 -0.00002 0.00000 -0.00005 -0.00006 2.05684 R8 2.63770 -0.00005 0.00001 -0.00010 -0.00009 2.63761 R9 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R10 2.65012 -0.00005 -0.00005 -0.00002 -0.00007 2.65005 R11 2.05869 0.00000 -0.00001 0.00001 0.00000 2.05870 R12 2.05689 -0.00002 0.00000 -0.00005 -0.00005 2.05684 R13 2.73344 -0.00002 0.00000 -0.00002 -0.00002 2.73342 R14 2.73344 -0.00002 0.00000 -0.00002 -0.00002 2.73342 R15 3.36258 0.00003 -0.00007 0.00021 0.00014 3.36272 R16 3.36258 0.00003 -0.00007 0.00021 0.00014 3.36272 R17 2.09761 -0.00003 -0.00002 -0.00007 -0.00009 2.09752 R18 2.09761 -0.00003 -0.00002 -0.00007 -0.00009 2.09752 R19 2.09761 -0.00003 -0.00001 -0.00007 -0.00009 2.09752 R20 2.09761 -0.00003 -0.00001 -0.00007 -0.00009 2.09752 A1 2.09667 0.00001 0.00001 0.00001 0.00002 2.09668 A2 2.01444 0.00002 -0.00001 0.00007 0.00006 2.01450 A3 2.17208 -0.00003 0.00000 -0.00008 -0.00008 2.17200 A4 2.09666 0.00001 0.00001 0.00001 0.00002 2.09668 A5 2.01444 0.00002 -0.00001 0.00008 0.00007 2.01450 A6 2.17209 -0.00003 0.00000 -0.00009 -0.00009 2.17200 A7 2.08392 0.00001 -0.00001 0.00003 0.00002 2.08394 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10157 A9 2.09768 0.00000 0.00001 -0.00002 -0.00001 2.09767 A10 2.10261 -0.00002 0.00000 -0.00004 -0.00004 2.10256 A11 2.08636 0.00000 -0.00002 0.00001 0.00000 2.08636 A12 2.09422 0.00001 0.00002 0.00003 0.00005 2.09427 A13 2.10261 -0.00002 0.00000 -0.00004 -0.00004 2.10256 A14 2.09422 0.00001 0.00002 0.00003 0.00005 2.09427 A15 2.08636 0.00000 -0.00002 0.00001 -0.00001 2.08636 A16 2.08392 0.00001 -0.00001 0.00003 0.00002 2.08394 A17 2.10158 0.00000 0.00000 -0.00001 -0.00001 2.10157 A18 2.09768 0.00000 0.00001 -0.00002 -0.00001 2.09767 A19 2.07463 -0.00001 -0.00015 0.00018 0.00004 2.07467 A20 1.90864 0.00001 0.00005 -0.00003 0.00002 1.90866 A21 1.90864 0.00001 0.00005 -0.00004 0.00001 1.90865 A22 1.90864 0.00001 0.00005 -0.00003 0.00002 1.90866 A23 1.90865 0.00001 0.00005 -0.00004 0.00001 1.90866 A24 1.72171 -0.00005 -0.00004 -0.00008 -0.00012 1.72159 A25 1.83710 0.00000 0.00003 -0.00004 0.00000 1.83709 A26 1.94738 -0.00001 -0.00003 -0.00005 -0.00007 1.94731 A27 1.94738 -0.00001 -0.00003 -0.00005 -0.00007 1.94731 A28 1.95932 0.00001 -0.00001 0.00010 0.00009 1.95941 A29 1.95932 0.00001 -0.00001 0.00010 0.00009 1.95941 A30 1.81674 0.00000 0.00004 -0.00007 -0.00003 1.81671 A31 1.83709 0.00000 0.00003 -0.00003 0.00000 1.83709 A32 1.94738 -0.00001 -0.00002 -0.00005 -0.00007 1.94731 A33 1.94738 -0.00001 -0.00002 -0.00005 -0.00007 1.94731 A34 1.95932 0.00001 -0.00001 0.00010 0.00009 1.95941 A35 1.95933 0.00001 -0.00001 0.00010 0.00009 1.95941 A36 1.81673 0.00000 0.00004 -0.00007 -0.00003 1.81671 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D10 2.12950 0.00001 -0.00001 0.00008 0.00007 2.12957 D11 -2.12959 -0.00001 0.00001 -0.00007 -0.00006 -2.12965 D12 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D13 -1.01209 0.00001 -0.00001 0.00008 0.00007 -1.01202 D14 1.01200 -0.00001 0.00001 -0.00007 -0.00006 1.01194 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D20 2.12959 0.00001 -0.00001 0.00007 0.00006 2.12965 D21 -2.12950 -0.00001 0.00001 -0.00008 -0.00007 -2.12957 D22 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D23 -1.01200 0.00001 -0.00001 0.00007 0.00006 -1.01194 D24 1.01210 -0.00001 0.00001 -0.00008 -0.00007 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 0.00000 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 -1.99197 0.00000 -0.00006 0.00010 0.00005 -1.99192 D38 2.16942 0.00001 -0.00004 0.00013 0.00009 2.16950 D39 0.12982 0.00000 -0.00008 0.00008 0.00001 0.12983 D40 1.99186 0.00000 0.00006 -0.00009 -0.00003 1.99183 D41 -0.12994 0.00000 0.00007 -0.00006 0.00001 -0.12993 D42 -2.16954 -0.00001 0.00004 -0.00011 -0.00007 -2.16961 D43 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D44 -2.12186 0.00000 0.00002 0.00003 0.00005 -2.12181 D45 2.12173 0.00000 -0.00002 -0.00001 -0.00003 2.12170 D46 1.99196 0.00000 0.00005 -0.00010 -0.00004 1.99192 D47 -0.12982 0.00000 0.00007 -0.00007 0.00000 -0.12983 D48 -2.16942 -0.00001 0.00004 -0.00012 -0.00008 -2.16950 D49 -1.99185 0.00000 -0.00005 0.00008 0.00003 -1.99183 D50 2.16954 0.00001 -0.00004 0.00010 0.00006 2.16961 D51 0.12994 0.00000 -0.00007 0.00006 -0.00001 0.12993 D52 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D53 -2.12173 0.00000 0.00002 0.00001 0.00003 -2.12170 D54 2.12185 0.00000 -0.00002 -0.00003 -0.00005 2.12181 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-7.040280D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4194 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3933 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.4906 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3933 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.4906 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4465 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4465 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7794 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1301 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4189 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.451 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1296 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4187 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4516 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3998 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.412 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1882 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4704 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5396 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.99 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4704 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9899 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5397 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3996 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4119 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1884 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8678 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.357 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3572 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3571 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3573 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6467 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2579 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.5769 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5766 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2608 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2606 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0915 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2577 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5764 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5768 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.261 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2613 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0912 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.9999 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.9999 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -0.0023 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 122.0116 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -122.0168 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 179.9975 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -57.9885 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.9831 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -180.0 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 0.0023 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 122.0165 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -122.0113 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -179.9975 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -57.9834 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 57.9888 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.9999 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -114.1314 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.2985 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 7.4383 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.1251 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4451 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.3053 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) -0.0032 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.5734 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.5664 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) 114.1312 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4384 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.2987 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) -114.1249 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.3056 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 7.4452 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) 0.0032 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.5663 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 121.5733 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750823 -0.710331 -0.000144 2 6 0 0.752074 0.709035 -0.000109 3 6 0 1.957704 1.407329 -0.000224 4 6 0 3.165776 0.695124 -0.000376 5 6 0 3.164544 -0.700687 -0.000411 6 6 0 1.955215 -1.410757 -0.000295 7 1 0 1.964027 2.495773 -0.000196 8 1 0 4.109814 1.238833 -0.000465 9 1 0 4.107619 -1.246060 -0.000528 10 1 0 1.959611 -2.499209 -0.000322 11 16 0 -1.754648 0.001557 0.000225 12 8 0 -2.490439 0.002241 -1.245127 13 8 0 -2.490013 0.002178 1.245828 14 6 0 -0.593666 1.350032 0.000059 15 1 0 -0.726771 2.019611 0.875307 16 1 0 -0.726996 2.019583 -0.875177 17 6 0 -0.596045 -1.348961 -0.000009 18 1 0 -0.730548 -2.018235 -0.875276 19 1 0 -0.730323 -2.018352 0.875203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419366 0.000000 3 C 2.437426 1.393255 0.000000 4 C 2.794155 2.413743 1.402381 0.000000 5 C 2.413740 2.794159 2.429031 1.395811 0.000000 6 C 1.393255 2.437431 2.818087 2.429031 1.402382 7 H 3.427968 2.158996 1.088462 2.164841 3.414468 8 H 3.883563 3.399281 2.158696 1.089416 2.157608 9 H 3.399278 3.883566 3.415056 2.157606 1.089414 10 H 2.158993 3.427969 3.906538 3.414468 2.164843 11 S 2.604644 2.604646 3.969604 4.969065 4.969064 12 O 3.544506 3.544505 4.828047 5.832861 5.832860 13 O 3.544451 3.544451 4.827969 5.832766 5.832765 14 C 2.460233 1.490601 2.552013 3.816059 4.281306 15 H 3.225257 2.161237 2.889265 4.203928 4.827963 16 H 3.225223 2.161233 2.889293 4.203944 4.827957 17 C 1.490604 2.460238 3.757495 4.281306 3.816056 18 H 2.161233 3.225227 4.441498 4.827951 4.203934 19 H 2.161237 3.225261 4.441526 4.827958 4.203918 6 7 8 9 10 6 C 0.000000 7 H 3.906540 0.000000 8 H 3.415059 2.486826 0.000000 9 H 2.158696 4.312343 2.484894 0.000000 10 H 1.088460 4.994983 4.312346 2.486830 0.000000 11 S 3.969600 4.477684 5.993561 5.993557 4.477672 12 O 4.828045 5.254505 6.829472 6.829470 5.254497 13 O 4.827967 5.254433 6.829370 6.829367 5.254425 14 C 3.757493 2.802590 4.704794 5.370454 4.619077 15 H 4.441526 2.869430 4.976861 5.899409 5.329456 16 H 4.441499 2.869486 4.976889 5.899402 5.329419 17 C 2.552009 4.619084 5.370455 4.704790 2.802578 18 H 2.889281 5.329424 5.899398 4.976877 2.869466 19 H 2.889253 5.329462 5.899405 4.976849 2.869410 11 12 13 14 15 11 S 0.000000 12 O 1.446475 0.000000 13 O 1.446475 2.490955 0.000000 14 C 1.779400 2.639087 2.639088 0.000000 15 H 2.427929 3.417096 2.704874 1.110006 0.000000 16 H 2.427926 2.704860 3.417136 1.110006 1.750484 17 C 1.779399 2.639090 2.639091 2.698994 3.482893 18 H 2.427930 2.704872 3.417144 3.482840 4.400995 19 H 2.427933 3.417104 2.704887 3.482895 4.037964 16 17 18 19 16 H 0.000000 17 C 3.482837 0.000000 18 H 4.037820 1.110006 0.000000 19 H 4.400995 1.110005 1.750479 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 0.698642 -0.709680 -0.000130 2 6 0 0.698641 0.709686 -0.000094 3 6 0 1.903656 1.409044 -0.000209 4 6 0 3.112355 0.697904 -0.000361 5 6 0 3.112354 -0.697907 -0.000396 6 6 0 1.903652 -1.409044 -0.000280 7 1 0 1.909018 2.497493 -0.000182 8 1 0 4.055913 1.242446 -0.000451 9 1 0 4.055910 -1.242448 -0.000513 10 1 0 1.909008 -2.497491 -0.000307 11 16 0 -1.807456 -0.000002 0.000240 12 8 0 -2.543247 0.000033 -1.245112 13 8 0 -2.542821 -0.000030 1.245843 14 6 0 -0.647663 1.349496 0.000073 15 1 0 -0.781359 2.018957 0.875322 16 1 0 -0.781584 2.018930 -0.875162 17 6 0 -0.647661 -1.349497 0.000006 18 1 0 -0.781574 -2.018890 -0.875262 19 1 0 -0.781350 -2.019007 0.875218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273769 0.6758243 0.5999733 ********************************************************************** 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 -- -1.17791 -1.11928 -1.04466 -1.03172 -0.99812 Alpha occ. eigenvalues -- -0.91463 -0.89280 -0.79307 -0.76059 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53901 -0.53413 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48034 -0.47609 -0.45928 -0.43301 -0.42814 Alpha occ. eigenvalues -- -0.42111 -0.40654 -0.37286 -0.36101 Alpha virt. eigenvalues -- -0.00757 -0.00748 0.02411 0.07690 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14555 Alpha virt. eigenvalues -- 0.15938 0.16281 0.16475 0.16960 0.17225 Alpha virt. eigenvalues -- 0.17724 0.18791 0.19783 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21493 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17791 -1.11928 -1.04466 -1.03172 -0.99812 1 1 C 1S 0.19719 0.37295 0.00000 -0.23073 -0.28945 2 1PX -0.06152 0.09871 0.00000 0.17681 -0.02741 3 1PY 0.04079 0.06811 0.00000 -0.04605 0.20378 4 1PZ 0.00001 -0.00001 -0.01281 -0.00002 0.00001 5 2 C 1S 0.19719 0.37295 0.00000 -0.23073 0.28945 6 1PX -0.06152 0.09871 0.00000 0.17681 0.02741 7 1PY -0.04079 -0.06811 0.00000 0.04605 0.20378 8 1PZ 0.00001 -0.00001 -0.01281 -0.00002 0.00000 9 3 C 1S 0.06669 0.33440 0.00000 0.13758 0.38408 10 1PX -0.03214 -0.01604 0.00000 0.14981 -0.05674 11 1PY -0.02936 -0.13000 0.00000 -0.04884 -0.00719 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 0.00001 13 4 C 1S 0.03563 0.31614 0.00001 0.35820 0.15499 14 1PX -0.02231 -0.11103 0.00000 -0.02772 -0.07836 15 1PY -0.00804 -0.06033 0.00000 -0.07517 0.11342 16 1PZ 0.00000 0.00001 -0.00056 0.00000 0.00001 17 5 C 1S 0.03563 0.31614 0.00001 0.35820 -0.15499 18 1PX -0.02231 -0.11103 0.00000 -0.02772 0.07836 19 1PY 0.00804 0.06033 0.00000 0.07517 0.11342 20 1PZ 0.00000 0.00001 -0.00056 0.00000 -0.00001 21 6 C 1S 0.06669 0.33440 0.00000 0.13758 -0.38408 22 1PX -0.03214 -0.01604 0.00000 0.14981 0.05674 23 1PY 0.02936 0.13000 0.00000 0.04884 -0.00719 24 1PZ 0.00000 0.00000 -0.00267 -0.00002 -0.00001 25 7 H 1S 0.01990 0.09572 0.00000 0.03824 0.17243 26 8 H 1S 0.00702 0.08885 0.00000 0.13348 0.06551 27 9 H 1S 0.00702 0.08885 0.00000 0.13348 -0.06551 28 10 H 1S 0.01990 0.09572 0.00000 0.03824 -0.17244 29 11 S 1S 0.62029 -0.17498 0.00000 0.05213 0.00000 30 1PX -0.05319 0.13030 -0.00008 -0.25452 0.00000 31 1PY 0.00000 0.00000 0.00001 0.00000 0.12060 32 1PZ 0.00001 -0.00002 -0.45511 0.00005 0.00000 33 1D 0 0.04019 -0.02979 -0.00003 0.04992 0.00000 34 1D+1 0.00001 -0.00001 0.09996 0.00001 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.01766 -0.00609 0.00002 0.01160 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 38 12 O 1S 0.32659 -0.17526 0.58720 0.25002 0.00000 39 1PX 0.12042 -0.03553 0.13611 0.01081 0.00000 40 1PY -0.00001 0.00000 0.00000 0.00000 0.02789 41 1PZ 0.20519 -0.09344 0.15668 0.09966 0.00000 42 13 O 1S 0.32659 -0.17525 -0.58719 0.25004 0.00000 43 1PX 0.12035 -0.03550 -0.13605 0.01078 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.02790 45 1PZ -0.20523 0.09345 0.15673 -0.09967 0.00000 46 14 C 1S 0.24861 0.08744 0.00000 -0.28035 0.30509 47 1PX -0.03789 0.09858 -0.00001 -0.07439 0.07717 48 1PY -0.10564 -0.02278 0.00000 0.06471 0.02096 49 1PZ 0.00001 -0.00001 -0.05007 0.00001 -0.00001 50 15 H 1S 0.08549 0.02940 -0.02107 -0.09918 0.13853 51 16 H 1S 0.08549 0.02940 0.02107 -0.09918 0.13853 52 17 C 1S 0.24861 0.08744 0.00000 -0.28035 -0.30509 53 1PX -0.03789 0.09858 -0.00001 -0.07439 -0.07717 54 1PY 0.10564 0.02278 0.00000 -0.06471 0.02096 55 1PZ 0.00001 -0.00001 -0.05007 0.00001 0.00001 56 18 H 1S 0.08549 0.02940 0.02107 -0.09918 -0.13853 57 19 H 1S 0.08549 0.02940 -0.02107 -0.09918 -0.13853 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89280 -0.79307 -0.76059 -0.72275 1 1 C 1S -0.05262 -0.22497 0.20021 0.24563 -0.06335 2 1PX 0.17188 -0.19150 -0.07530 0.09791 0.11084 3 1PY 0.03515 -0.05672 0.31931 -0.15748 0.09858 4 1PZ -0.00002 0.00002 0.00002 -0.00001 -0.00001 5 2 C 1S 0.05263 -0.22497 0.20021 -0.24562 -0.06335 6 1PX -0.17188 -0.19150 -0.07529 -0.09792 0.11084 7 1PY 0.03515 0.05672 -0.31931 -0.15748 -0.09859 8 1PZ 0.00002 0.00002 0.00000 0.00001 -0.00001 9 3 C 1S -0.29560 -0.16081 -0.30735 -0.07732 0.08776 10 1PX -0.13198 0.17530 -0.02066 0.32335 0.06184 11 1PY 0.00997 0.02234 -0.18922 0.00582 -0.02928 12 1PZ 0.00001 -0.00002 0.00000 -0.00004 -0.00001 13 4 C 1S -0.24112 0.32270 0.09269 0.28163 -0.06360 14 1PX 0.06917 0.14489 0.11906 0.05309 -0.14103 15 1PY -0.16975 -0.12249 -0.19275 0.18931 0.07423 16 1PZ -0.00001 -0.00002 -0.00002 0.00000 0.00002 17 5 C 1S 0.24112 0.32270 0.09269 -0.28163 -0.06360 18 1PX -0.06917 0.14489 0.11906 -0.05309 -0.14103 19 1PY -0.16975 0.12249 0.19275 0.18931 -0.07423 20 1PZ 0.00000 -0.00001 -0.00001 0.00001 0.00001 21 6 C 1S 0.29560 -0.16082 -0.30735 0.07732 0.08776 22 1PX 0.13198 0.17529 -0.02065 -0.32335 0.06184 23 1PY 0.00997 -0.02234 0.18922 0.00582 0.02928 24 1PZ -0.00001 -0.00002 0.00001 0.00004 0.00000 25 7 H 1S -0.12761 -0.05768 -0.25066 -0.02971 0.02033 26 8 H 1S -0.12167 0.18157 0.04465 0.21187 -0.08174 27 9 H 1S 0.12167 0.18157 0.04465 -0.21187 -0.08174 28 10 H 1S 0.12761 -0.05768 -0.25066 0.02970 0.02033 29 11 S 1S 0.00000 0.12755 -0.02481 0.00000 0.39202 30 1PX 0.00000 0.20992 -0.00852 0.00000 0.12888 31 1PY 0.20765 0.00000 0.00000 0.21007 0.00000 32 1PZ 0.00001 -0.00004 0.00000 0.00001 -0.00002 33 1D 0 0.00000 -0.04122 0.00725 0.00000 -0.01806 34 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 35 1D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 -0.02026 0.01691 0.00000 -0.00974 37 1D-2 0.03249 0.00000 0.00000 0.02235 0.00000 38 12 O 1S 0.00000 -0.22336 0.05106 0.00000 -0.38919 39 1PX 0.00000 0.03443 -0.00712 0.00000 0.13481 40 1PY 0.05632 0.00000 0.00000 0.08294 0.00000 41 1PZ 0.00000 -0.03050 -0.00387 0.00000 0.16287 42 13 O 1S 0.00000 -0.22335 0.05106 0.00000 -0.38919 43 1PX 0.00000 0.03444 -0.00712 0.00000 0.13475 44 1PY 0.05632 0.00000 0.00000 0.08294 0.00000 45 1PZ 0.00000 0.03049 0.00387 0.00000 -0.16291 46 14 C 1S 0.38429 0.24463 -0.16189 0.17550 -0.14982 47 1PX -0.02047 -0.09927 0.06444 -0.21001 -0.18812 48 1PY 0.02813 -0.01705 -0.16496 0.04842 -0.22174 49 1PZ 0.00000 0.00001 -0.00001 0.00003 0.00003 50 15 H 1S 0.17969 0.10670 -0.13433 0.11075 -0.13516 51 16 H 1S 0.17969 0.10671 -0.13433 0.11075 -0.13516 52 17 C 1S -0.38429 0.24463 -0.16188 -0.17550 -0.14982 53 1PX 0.02047 -0.09927 0.06443 0.21001 -0.18812 54 1PY 0.02813 0.01705 0.16496 0.04842 0.22174 55 1PZ 0.00000 0.00001 0.00000 -0.00002 0.00004 56 18 H 1S -0.17969 0.10671 -0.13433 -0.11075 -0.13516 57 19 H 1S -0.17970 0.10670 -0.13433 -0.11075 -0.13516 11 12 13 14 15 O O O O O Eigenvalues -- -0.64534 -0.59844 -0.59573 -0.59534 -0.55559 1 1 C 1S -0.06703 -0.18959 0.00031 -0.09026 0.10919 2 1PX 0.20884 0.16467 0.00051 -0.14150 0.15270 3 1PY -0.02673 0.08510 -0.00063 0.17984 -0.01105 4 1PZ -0.00003 -0.00001 0.27415 0.00096 0.00001 5 2 C 1S 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0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 1.47986 42 13 O 1S 0.00000 1.87847 43 1PX 0.00000 0.00000 1.72650 44 1PY 0.00000 0.00000 0.00000 1.83955 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.47973 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.14668 47 1PX 0.00000 1.15814 48 1PY 0.00000 0.00000 1.23318 49 1PZ 0.00000 0.00000 0.00000 1.25916 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.77285 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.77285 52 17 C 1S 0.00000 1.14668 53 1PX 0.00000 0.00000 1.15814 54 1PY 0.00000 0.00000 0.00000 1.23317 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.25916 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 0.77285 57 19 H 1S 0.00000 0.77285 Gross orbital populations: 1 1 1 C 1S 1.08291 2 1PX 0.92096 3 1PY 0.94867 4 1PZ 1.00442 5 2 C 1S 1.08291 6 1PX 0.92096 7 1PY 0.94867 8 1PZ 1.00442 9 3 C 1S 1.10636 10 1PX 0.97271 11 1PY 1.07361 12 1PZ 1.01697 13 4 C 1S 1.10576 14 1PX 1.03959 15 1PY 0.99562 16 1PZ 0.99625 17 5 C 1S 1.10576 18 1PX 1.03959 19 1PY 0.99562 20 1PZ 0.99625 21 6 C 1S 1.10636 22 1PX 0.97271 23 1PY 1.07361 24 1PZ 1.01697 25 7 H 1S 0.84247 26 8 H 1S 0.84886 27 9 H 1S 0.84886 28 10 H 1S 0.84247 29 11 S 1S 1.21563 30 1PX 0.65771 31 1PY 0.67441 32 1PZ 0.63878 33 1D 0 0.12833 34 1D+1 0.09425 35 1D-1 0.05865 36 1D+2 0.01415 37 1D-2 0.07361 38 12 O 1S 1.87847 39 1PX 1.72637 40 1PY 1.83955 41 1PZ 1.47986 42 13 O 1S 1.87847 43 1PX 1.72650 44 1PY 1.83955 45 1PZ 1.47973 46 14 C 1S 1.14668 47 1PX 1.15814 48 1PY 1.23318 49 1PZ 1.25916 50 15 H 1S 0.77285 51 16 H 1S 0.77285 52 17 C 1S 1.14668 53 1PX 1.15814 54 1PY 1.23317 55 1PZ 1.25916 56 18 H 1S 0.77285 57 19 H 1S 0.77285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956962 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956960 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169648 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137213 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169648 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842468 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848857 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842468 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555521 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924244 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924242 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797152 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772849 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772849 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797152 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772849 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772850 Mulliken charges: 1 1 C 0.043038 2 C 0.043040 3 C -0.169648 4 C -0.137213 5 C -0.137212 6 C -0.169648 7 H 0.157532 8 H 0.151144 9 H 0.151143 10 H 0.157532 11 S 2.444479 12 O -0.924244 13 O -0.924242 14 C -0.797152 15 H 0.227151 16 H 0.227151 17 C -0.797152 18 H 0.227151 19 H 0.227150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043038 2 C 0.043040 3 C -0.012116 4 C 0.013931 5 C 0.013931 6 C -0.012116 11 S 2.444479 12 O -0.924244 13 O -0.924242 14 C -0.342850 17 C -0.342851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5830 Y= 0.0000 Z= -0.0009 Tot= 5.5830 N-N= 3.409492862277D+02 E-N=-6.097418863313D+02 KE=-3.445580904115D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177913 -1.007958 2 O -1.119284 -1.081492 3 O -1.044664 -0.846529 4 O -1.031721 -0.985929 5 O -0.998119 -1.003133 6 O -0.914628 -0.917594 7 O -0.892801 -0.861509 8 O -0.793073 -0.778394 9 O -0.760585 -0.732013 10 O -0.722754 -0.650953 11 O -0.645337 -0.624176 12 O -0.598445 -0.585362 13 O -0.595731 -0.562569 14 O -0.595338 -0.506912 15 O -0.555587 -0.499081 16 O -0.548555 -0.543565 17 O -0.539007 -0.473645 18 O -0.534127 -0.487087 19 O -0.523535 -0.436745 20 O -0.522505 -0.393919 21 O -0.480339 -0.458380 22 O -0.476086 -0.442105 23 O -0.459281 -0.434132 24 O -0.433012 -0.302697 25 O -0.428140 -0.264086 26 O -0.421110 -0.258110 27 O -0.406537 -0.303755 28 O -0.372863 -0.395686 29 O -0.361006 -0.390388 30 V -0.007567 -0.287271 31 V -0.007476 -0.285222 32 V 0.024114 -0.191571 33 V 0.076902 -0.243515 34 V 0.096667 -0.192262 35 V 0.107091 -0.157986 36 V 0.122455 -0.171988 37 V 0.133575 -0.124022 38 V 0.138752 -0.114765 39 V 0.145552 -0.223779 40 V 0.159383 -0.193455 41 V 0.162813 -0.175765 42 V 0.164751 -0.183326 43 V 0.169596 -0.270398 44 V 0.172252 -0.200704 45 V 0.177244 -0.212036 46 V 0.187914 -0.248184 47 V 0.197833 -0.259624 48 V 0.204088 -0.266039 49 V 0.206670 -0.257958 50 V 0.209450 -0.234419 51 V 0.211506 -0.228995 52 V 0.214934 -0.200636 53 V 0.322231 -0.117595 54 V 0.327320 -0.116753 55 V 0.329612 -0.111706 56 V 0.345361 -0.076469 57 V 0.362050 -0.039405 Total kinetic energy from orbitals=-3.445580904115D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C8H8O2S1|CH3114|09-Mar-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Exoprod_optfreq_min_PM6_1||0,1|C,0.7508228543,-0.71 03309515,-0.0001442283|C,0.752073647,0.7090348865,-0.0001085429|C,1.95 77044242,1.4073288274,-0.0002238912|C,3.1657761995,0.6951237649,-0.000 3755759|C,3.164543608,-0.7006868032,-0.0004106955|C,1.955215353,-1.410 75739,-0.0002947098|H,1.9640266612,2.4957726131,-0.0001964596|H,4.1098 142412,1.2388331528,-0.0004654725|H,4.1076193926,-1.2460599744,-0.0005 279643|H,1.9596108312,-2.4992085693,-0.0003220636|S,-1.7546481944,0.00 15573579,0.0002251198|O,-2.4904394203,0.0022408487,-1.2451266767|O,-2. 4900134454,0.0021778694,1.2458279562|C,-0.5936656364,1.3500319288,0.00 00587975|H,-0.7267711759,2.0196108285,0.8753069784|H,-0.7269959469,2.0 195830939,-0.875177058|C,-0.5960448325,-1.3489606495,-0.0000091001|H,- 0.7305480741,-2.0182352042,-0.8752763185|H,-0.7303234863,-2.0183516295 ,0.875202905||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016451|RMSD=4. 811e-009|RMSF=3.002e-005|Dipole=2.1965143,-0.0019491,-0.0003522|PG=C01 [X(C8H8O2S1)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 13:01:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\cheletropic\exo\Exoprod_optfreq_min_PM6_1.chk" ------------------------- Exoprod_optfreq_min_PM6_1 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7508228543,-0.7103309515,-0.0001442283 C,0,0.752073647,0.7090348865,-0.0001085429 C,0,1.9577044242,1.4073288274,-0.0002238912 C,0,3.1657761995,0.6951237649,-0.0003755759 C,0,3.164543608,-0.7006868032,-0.0004106955 C,0,1.955215353,-1.41075739,-0.0002947098 H,0,1.9640266612,2.4957726131,-0.0001964596 H,0,4.1098142412,1.2388331528,-0.0004654725 H,0,4.1076193926,-1.2460599744,-0.0005279643 H,0,1.9596108312,-2.4992085693,-0.0003220636 S,0,-1.7546481944,0.0015573579,0.0002251198 O,0,-2.4904394203,0.0022408487,-1.2451266767 O,0,-2.4900134454,0.0021778694,1.2458279562 C,0,-0.5936656364,1.3500319288,0.0000587975 H,0,-0.7267711759,2.0196108285,0.8753069784 H,0,-0.7269959469,2.0195830939,-0.875177058 C,0,-0.5960448325,-1.3489606495,-0.0000091001 H,0,-0.7305480741,-2.0182352042,-0.8752763185 H,0,-0.7303234863,-2.0183516295,0.875202905 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) 1.3933 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4465 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4465 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7794 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7794 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.11 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1301 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 115.4189 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 124.451 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1296 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.4187 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 124.4516 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3998 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.412 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1882 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4704 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5396 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.99 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4704 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9899 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5397 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3996 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4119 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1884 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8678 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.357 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.3572 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3571 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.3573 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 98.6467 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 105.2579 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 111.5769 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 111.5766 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 112.2608 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.2606 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0915 calculate D2E/DX2 analytically ! ! A31 A(1,17,11) 105.2577 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 111.5764 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 111.5768 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 112.261 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 112.2613 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0912 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -0.0023 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 122.0116 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -122.0168 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 179.9975 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -57.9885 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 57.9831 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -180.0 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 0.0023 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 122.0165 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -122.0113 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -179.9975 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -57.9834 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 57.9888 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) -180.0 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.9999 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -180.0 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -114.1314 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 124.2985 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 7.4383 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) 114.1251 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -7.4451 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -124.3053 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,2) -0.0032 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.5734 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.5664 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,1) 114.1312 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -7.4384 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -124.2987 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,1) -114.1249 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 124.3056 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 7.4452 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,1) 0.0032 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.5663 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.5733 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 0.750823 -0.710331 -0.000144 2 6 0 0.752074 0.709035 -0.000109 3 6 0 1.957704 1.407329 -0.000224 4 6 0 3.165776 0.695124 -0.000376 5 6 0 3.164544 -0.700687 -0.000411 6 6 0 1.955215 -1.410757 -0.000295 7 1 0 1.964027 2.495773 -0.000196 8 1 0 4.109814 1.238833 -0.000465 9 1 0 4.107619 -1.246060 -0.000528 10 1 0 1.959611 -2.499209 -0.000322 11 16 0 -1.754648 0.001557 0.000225 12 8 0 -2.490439 0.002241 -1.245127 13 8 0 -2.490013 0.002178 1.245828 14 6 0 -0.593666 1.350032 0.000059 15 1 0 -0.726771 2.019611 0.875307 16 1 0 -0.726996 2.019583 -0.875177 17 6 0 -0.596045 -1.348961 -0.000009 18 1 0 -0.730548 -2.018235 -0.875276 19 1 0 -0.730323 -2.018352 0.875203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419366 0.000000 3 C 2.437426 1.393255 0.000000 4 C 2.794155 2.413743 1.402381 0.000000 5 C 2.413740 2.794159 2.429031 1.395811 0.000000 6 C 1.393255 2.437431 2.818087 2.429031 1.402382 7 H 3.427968 2.158996 1.088462 2.164841 3.414468 8 H 3.883563 3.399281 2.158696 1.089416 2.157608 9 H 3.399278 3.883566 3.415056 2.157606 1.089414 10 H 2.158993 3.427969 3.906538 3.414468 2.164843 11 S 2.604644 2.604646 3.969604 4.969065 4.969064 12 O 3.544506 3.544505 4.828047 5.832861 5.832860 13 O 3.544451 3.544451 4.827969 5.832766 5.832765 14 C 2.460233 1.490601 2.552013 3.816059 4.281306 15 H 3.225257 2.161237 2.889265 4.203928 4.827963 16 H 3.225223 2.161233 2.889293 4.203944 4.827957 17 C 1.490604 2.460238 3.757495 4.281306 3.816056 18 H 2.161233 3.225227 4.441498 4.827951 4.203934 19 H 2.161237 3.225261 4.441526 4.827958 4.203918 6 7 8 9 10 6 C 0.000000 7 H 3.906540 0.000000 8 H 3.415059 2.486826 0.000000 9 H 2.158696 4.312343 2.484894 0.000000 10 H 1.088460 4.994983 4.312346 2.486830 0.000000 11 S 3.969600 4.477684 5.993561 5.993557 4.477672 12 O 4.828045 5.254505 6.829472 6.829470 5.254497 13 O 4.827967 5.254433 6.829370 6.829367 5.254425 14 C 3.757493 2.802590 4.704794 5.370454 4.619077 15 H 4.441526 2.869430 4.976861 5.899409 5.329456 16 H 4.441499 2.869486 4.976889 5.899402 5.329419 17 C 2.552009 4.619084 5.370455 4.704790 2.802578 18 H 2.889281 5.329424 5.899398 4.976877 2.869466 19 H 2.889253 5.329462 5.899405 4.976849 2.869410 11 12 13 14 15 11 S 0.000000 12 O 1.446475 0.000000 13 O 1.446475 2.490955 0.000000 14 C 1.779400 2.639087 2.639088 0.000000 15 H 2.427929 3.417096 2.704874 1.110006 0.000000 16 H 2.427926 2.704860 3.417136 1.110006 1.750484 17 C 1.779399 2.639090 2.639091 2.698994 3.482893 18 H 2.427930 2.704872 3.417144 3.482840 4.400995 19 H 2.427933 3.417104 2.704887 3.482895 4.037964 16 17 18 19 16 H 0.000000 17 C 3.482837 0.000000 18 H 4.037820 1.110006 0.000000 19 H 4.400995 1.110005 1.750479 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 0.698642 -0.709680 -0.000130 2 6 0 0.698641 0.709686 -0.000094 3 6 0 1.903656 1.409044 -0.000209 4 6 0 3.112355 0.697904 -0.000361 5 6 0 3.112354 -0.697907 -0.000396 6 6 0 1.903652 -1.409044 -0.000280 7 1 0 1.909018 2.497493 -0.000182 8 1 0 4.055913 1.242446 -0.000451 9 1 0 4.055910 -1.242448 -0.000513 10 1 0 1.909008 -2.497491 -0.000307 11 16 0 -1.807456 -0.000002 0.000240 12 8 0 -2.543247 0.000033 -1.245112 13 8 0 -2.542821 -0.000030 1.245843 14 6 0 -0.647663 1.349496 0.000073 15 1 0 -0.781359 2.018957 0.875322 16 1 0 -0.781584 2.018930 -0.875162 17 6 0 -0.647661 -1.349497 0.000006 18 1 0 -0.781574 -2.018890 -0.875262 19 1 0 -0.781350 -2.019007 0.875218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273769 0.6758243 0.5999733 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320242767907 -1.341100660802 -0.000244829294 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 1.320240532158 1.341113096856 -0.000177393713 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 3.597387670731 2.662706515228 -0.000395370314 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 5.881498736189 1.318848212240 -0.000682012949 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 5.881496103798 -1.318852523382 -0.000748379277 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 3.597381377405 -2.662706731774 -0.000529198112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.607520674287 4.719576919344 -0.000343532200 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.664565110029 2.347883234868 -0.000851892818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.664559428979 -2.347886076685 -0.000969985302 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 28 - 28 3.607501924809 -4.719573242848 -0.000580889419 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.415596127521 -0.000003522910 0.000453137364 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 O12 Shell 12 SP 6 bf 38 - 41 -4.806040633741 0.000061622835 -2.352920696974 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 O13 Shell 13 SP 6 bf 42 - 45 -4.805235553319 -0.000056680766 2.354301368508 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 C14 Shell 14 SP 6 bf 46 - 49 -1.223905625620 2.550178322536 0.000138833852 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 H15 Shell 15 S 6 bf 50 - 50 -1.476554641439 3.815276706234 1.654118194063 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 H16 Shell 16 S 6 bf 51 - 51 -1.476979350795 3.815223920887 -1.653817234802 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 C17 Shell 17 SP 6 bf 52 - 55 -1.223902798024 -2.550180466785 0.000010525894 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 H18 Shell 18 S 6 bf 56 - 56 -1.476961399787 -3.815149789542 -1.654004809990 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 -1.476536796530 -3.815369426959 1.653921523856 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 340.9492862277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\cheletropic\exo\Exoprod_optfreq_min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645128135 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 0.9970 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=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-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= 26 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=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-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 -- -1.17791 -1.11928 -1.04466 -1.03172 -0.99812 Alpha occ. eigenvalues -- -0.91463 -0.89280 -0.79307 -0.76059 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53901 -0.53413 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48034 -0.47609 -0.45928 -0.43301 -0.42814 Alpha occ. eigenvalues -- -0.42111 -0.40654 -0.37286 -0.36101 Alpha virt. eigenvalues -- -0.00757 -0.00748 0.02411 0.07690 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14555 Alpha virt. eigenvalues -- 0.15938 0.16281 0.16475 0.16960 0.17225 Alpha virt. eigenvalues -- 0.17724 0.18791 0.19783 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21493 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17791 -1.11928 -1.04466 -1.03172 -0.99812 1 1 C 1S 0.19719 0.37295 0.00000 -0.23073 -0.28945 2 1PX -0.06152 0.09871 0.00000 0.17681 -0.02741 3 1PY 0.04079 0.06811 0.00000 -0.04605 0.20378 4 1PZ 0.00001 -0.00001 -0.01281 -0.00002 0.00001 5 2 C 1S 0.19719 0.37295 0.00000 -0.23073 0.28945 6 1PX -0.06152 0.09871 0.00000 0.17681 0.02741 7 1PY -0.04079 -0.06811 0.00000 0.04605 0.20378 8 1PZ 0.00001 -0.00001 -0.01281 -0.00002 0.00000 9 3 C 1S 0.06669 0.33440 0.00000 0.13758 0.38408 10 1PX -0.03214 -0.01604 0.00000 0.14981 -0.05674 11 1PY -0.02936 -0.13000 0.00000 -0.04884 -0.00719 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 0.00001 13 4 C 1S 0.03563 0.31614 0.00001 0.35820 0.15499 14 1PX -0.02231 -0.11103 0.00000 -0.02772 -0.07836 15 1PY -0.00804 -0.06033 0.00000 -0.07517 0.11342 16 1PZ 0.00000 0.00001 -0.00056 0.00000 0.00001 17 5 C 1S 0.03563 0.31614 0.00001 0.35820 -0.15499 18 1PX -0.02231 -0.11103 0.00000 -0.02772 0.07836 19 1PY 0.00804 0.06033 0.00000 0.07517 0.11342 20 1PZ 0.00000 0.00001 -0.00056 0.00000 -0.00001 21 6 C 1S 0.06669 0.33440 0.00000 0.13758 -0.38408 22 1PX -0.03214 -0.01604 0.00000 0.14981 0.05674 23 1PY 0.02936 0.13000 0.00000 0.04884 -0.00719 24 1PZ 0.00000 0.00000 -0.00267 -0.00002 -0.00001 25 7 H 1S 0.01990 0.09572 0.00000 0.03824 0.17243 26 8 H 1S 0.00702 0.08885 0.00000 0.13348 0.06551 27 9 H 1S 0.00702 0.08885 0.00000 0.13348 -0.06551 28 10 H 1S 0.01990 0.09572 0.00000 0.03824 -0.17244 29 11 S 1S 0.62029 -0.17498 0.00000 0.05213 0.00000 30 1PX -0.05319 0.13030 -0.00008 -0.25452 0.00000 31 1PY 0.00000 0.00000 0.00001 0.00000 0.12060 32 1PZ 0.00001 -0.00002 -0.45511 0.00005 0.00000 33 1D 0 0.04019 -0.02979 -0.00003 0.04992 0.00000 34 1D+1 0.00001 -0.00001 0.09996 0.00001 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.01766 -0.00609 0.00002 0.01160 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 38 12 O 1S 0.32659 -0.17526 0.58720 0.25002 0.00000 39 1PX 0.12042 -0.03553 0.13611 0.01081 0.00000 40 1PY -0.00001 0.00000 0.00000 0.00000 0.02789 41 1PZ 0.20519 -0.09344 0.15668 0.09966 0.00000 42 13 O 1S 0.32659 -0.17525 -0.58719 0.25004 0.00000 43 1PX 0.12035 -0.03550 -0.13605 0.01078 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.02790 45 1PZ -0.20523 0.09345 0.15673 -0.09967 0.00000 46 14 C 1S 0.24861 0.08744 0.00000 -0.28035 0.30509 47 1PX -0.03789 0.09858 -0.00001 -0.07439 0.07717 48 1PY -0.10564 -0.02278 0.00000 0.06471 0.02096 49 1PZ 0.00001 -0.00001 -0.05007 0.00001 -0.00001 50 15 H 1S 0.08549 0.02940 -0.02107 -0.09918 0.13853 51 16 H 1S 0.08549 0.02940 0.02107 -0.09918 0.13853 52 17 C 1S 0.24861 0.08744 0.00000 -0.28035 -0.30509 53 1PX -0.03789 0.09858 -0.00001 -0.07439 -0.07717 54 1PY 0.10564 0.02278 0.00000 -0.06471 0.02096 55 1PZ 0.00001 -0.00001 -0.05007 0.00001 0.00001 56 18 H 1S 0.08549 0.02940 0.02107 -0.09918 -0.13853 57 19 H 1S 0.08549 0.02940 -0.02107 -0.09918 -0.13853 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89280 -0.79307 -0.76059 -0.72275 1 1 C 1S -0.05262 -0.22497 0.20021 0.24563 -0.06335 2 1PX 0.17188 -0.19150 -0.07530 0.09791 0.11084 3 1PY 0.03515 -0.05672 0.31931 -0.15748 0.09858 4 1PZ -0.00002 0.00002 0.00002 -0.00001 -0.00001 5 2 C 1S 0.05263 -0.22497 0.20021 -0.24562 -0.06335 6 1PX -0.17188 -0.19150 -0.07529 -0.09792 0.11084 7 1PY 0.03515 0.05672 -0.31931 -0.15748 -0.09859 8 1PZ 0.00002 0.00002 0.00000 0.00001 -0.00001 9 3 C 1S -0.29560 -0.16081 -0.30735 -0.07732 0.08776 10 1PX -0.13198 0.17530 -0.02066 0.32335 0.06184 11 1PY 0.00997 0.02234 -0.18922 0.00582 -0.02928 12 1PZ 0.00001 -0.00002 0.00000 -0.00004 -0.00001 13 4 C 1S -0.24112 0.32270 0.09269 0.28163 -0.06360 14 1PX 0.06917 0.14489 0.11906 0.05309 -0.14103 15 1PY -0.16975 -0.12249 -0.19275 0.18931 0.07423 16 1PZ -0.00001 -0.00002 -0.00002 0.00000 0.00002 17 5 C 1S 0.24112 0.32270 0.09269 -0.28163 -0.06360 18 1PX -0.06917 0.14489 0.11906 -0.05309 -0.14103 19 1PY -0.16975 0.12249 0.19275 0.18931 -0.07423 20 1PZ 0.00000 -0.00001 -0.00001 0.00001 0.00001 21 6 C 1S 0.29560 -0.16082 -0.30735 0.07732 0.08776 22 1PX 0.13198 0.17529 -0.02065 -0.32335 0.06184 23 1PY 0.00997 -0.02234 0.18922 0.00582 0.02928 24 1PZ -0.00001 -0.00002 0.00001 0.00004 0.00000 25 7 H 1S -0.12761 -0.05768 -0.25066 -0.02971 0.02033 26 8 H 1S -0.12167 0.18157 0.04465 0.21187 -0.08174 27 9 H 1S 0.12167 0.18157 0.04465 -0.21187 -0.08174 28 10 H 1S 0.12761 -0.05768 -0.25066 0.02970 0.02033 29 11 S 1S 0.00000 0.12755 -0.02481 0.00000 0.39202 30 1PX 0.00000 0.20992 -0.00852 0.00000 0.12888 31 1PY 0.20765 0.00000 0.00000 0.21007 0.00000 32 1PZ 0.00001 -0.00004 0.00000 0.00001 -0.00002 33 1D 0 0.00000 -0.04122 0.00725 0.00000 -0.01806 34 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 35 1D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 -0.02026 0.01691 0.00000 -0.00974 37 1D-2 0.03249 0.00000 0.00000 0.02235 0.00000 38 12 O 1S 0.00000 -0.22336 0.05106 0.00000 -0.38919 39 1PX 0.00000 0.03443 -0.00712 0.00000 0.13481 40 1PY 0.05632 0.00000 0.00000 0.08294 0.00000 41 1PZ 0.00000 -0.03050 -0.00387 0.00000 0.16287 42 13 O 1S 0.00000 -0.22335 0.05106 0.00000 -0.38919 43 1PX 0.00000 0.03444 -0.00712 0.00000 0.13475 44 1PY 0.05632 0.00000 0.00000 0.08294 0.00000 45 1PZ 0.00000 0.03049 0.00387 0.00000 -0.16291 46 14 C 1S 0.38429 0.24463 -0.16189 0.17550 -0.14982 47 1PX -0.02047 -0.09927 0.06444 -0.21001 -0.18812 48 1PY 0.02813 -0.01705 -0.16496 0.04842 -0.22174 49 1PZ 0.00000 0.00001 -0.00001 0.00003 0.00003 50 15 H 1S 0.17969 0.10670 -0.13433 0.11075 -0.13516 51 16 H 1S 0.17969 0.10671 -0.13433 0.11075 -0.13516 52 17 C 1S -0.38429 0.24463 -0.16188 -0.17550 -0.14982 53 1PX 0.02047 -0.09927 0.06443 0.21001 -0.18812 54 1PY 0.02813 0.01705 0.16496 0.04842 0.22174 55 1PZ 0.00000 0.00001 0.00000 -0.00002 0.00004 56 18 H 1S -0.17969 0.10671 -0.13433 -0.11075 -0.13516 57 19 H 1S -0.17970 0.10670 -0.13433 -0.11075 -0.13516 11 12 13 14 15 O O O O O Eigenvalues -- -0.64534 -0.59844 -0.59573 -0.59534 -0.55559 1 1 C 1S -0.06703 -0.18959 0.00031 -0.09026 0.10919 2 1PX 0.20884 0.16467 0.00051 -0.14150 0.15270 3 1PY -0.02673 0.08510 -0.00063 0.17984 -0.01105 4 1PZ -0.00003 -0.00001 0.27415 0.00096 0.00001 5 2 C 1S -0.06703 0.18959 0.00031 -0.09026 -0.10919 6 1PX 0.20884 -0.16468 0.00051 -0.14150 -0.15270 7 1PY 0.02673 0.08510 0.00062 -0.17984 -0.01104 8 1PZ -0.00003 0.00002 0.27415 0.00096 -0.00001 9 3 C 1S -0.07109 -0.18958 -0.00010 0.02935 -0.02304 10 1PX -0.06019 0.00756 -0.00112 0.33088 0.04598 11 1PY -0.29967 -0.21576 0.00020 -0.06103 0.37285 12 1PZ 0.00000 -0.00001 0.14011 0.00045 -0.00001 13 4 C 1S -0.02045 0.19510 0.00000 -0.00059 -0.05042 14 1PX -0.23825 0.16058 0.00110 -0.31848 0.12786 15 1PY -0.24111 0.10136 -0.00054 0.15401 0.00228 16 1PZ 0.00002 -0.00002 0.08114 0.00032 -0.00002 17 5 C 1S -0.02045 -0.19510 0.00000 -0.00059 0.05042 18 1PX -0.23825 -0.16059 0.00110 -0.31848 -0.12786 19 1PY 0.24111 0.10136 0.00053 -0.15401 0.00229 20 1PZ 0.00003 0.00002 0.08114 0.00031 0.00002 21 6 C 1S -0.07109 0.18958 -0.00010 0.02934 0.02304 22 1PX -0.06019 -0.00755 -0.00112 0.33088 -0.04598 23 1PY 0.29967 -0.21576 -0.00021 0.06104 0.37285 24 1PZ 0.00001 0.00000 0.14011 0.00045 0.00003 25 7 H 1S -0.22662 -0.24502 0.00009 -0.02680 0.25647 26 8 H 1S -0.22355 0.22920 0.00046 -0.13611 0.05309 27 9 H 1S -0.22355 -0.22920 0.00046 -0.13610 -0.05310 28 10 H 1S -0.22662 0.24502 0.00009 -0.02680 -0.25647 29 11 S 1S 0.00397 0.00000 0.00033 -0.09696 0.00000 30 1PX -0.05860 0.00000 -0.00073 0.22273 0.00000 31 1PY 0.00000 -0.22147 0.00000 0.00000 -0.34335 32 1PZ 0.00001 -0.00001 0.16710 0.00054 -0.00001 33 1D 0 -0.00334 0.00000 0.00005 -0.01832 0.00000 34 1D+1 0.00000 0.00000 0.02438 0.00008 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 36 1D+2 -0.02080 0.00000 0.00007 -0.01944 0.00000 37 1D-2 0.00000 0.00579 0.00000 0.00000 -0.00294 38 12 O 1S -0.04987 0.00000 0.18718 0.21744 0.00000 39 1PX -0.00499 0.00000 -0.17033 -0.00524 0.00000 40 1PY 0.00000 -0.16432 0.00000 0.00001 -0.28684 41 1PZ 0.03614 -0.00001 -0.08821 -0.28243 -0.00001 42 13 O 1S -0.04986 0.00000 -0.18866 0.21615 0.00000 43 1PX -0.00501 0.00000 0.17033 -0.00397 0.00000 44 1PY 0.00000 -0.16432 0.00000 -0.00001 -0.28687 45 1PZ -0.03613 0.00000 -0.09019 0.28182 0.00000 46 14 C 1S 0.09140 0.03117 -0.00020 0.05938 0.02790 47 1PX -0.15542 0.31269 0.00032 -0.07518 0.16516 48 1PY 0.23936 -0.08004 0.00042 -0.12274 0.22388 49 1PZ 0.00002 -0.00005 0.45640 0.00157 -0.00012 50 15 H 1S 0.14227 -0.04336 0.22784 -0.01154 0.08959 51 16 H 1S 0.14227 -0.04335 -0.22776 -0.01309 0.08969 52 17 C 1S 0.09140 -0.03117 -0.00020 0.05938 -0.02790 53 1PX -0.15542 -0.31269 0.00032 -0.07518 -0.16516 54 1PY -0.23936 -0.08004 -0.00044 0.12274 0.22388 55 1PZ 0.00001 0.00005 0.45639 0.00158 0.00013 56 18 H 1S 0.14227 0.04335 -0.22775 -0.01309 -0.08970 57 19 H 1S 0.14227 0.04336 0.22784 -0.01154 -0.08960 16 17 18 19 20 O O O O O Eigenvalues -- -0.54855 -0.53901 -0.53413 -0.52354 -0.52251 1 1 C 1S -0.00001 0.06413 0.05016 -0.00463 0.00000 2 1PX -0.00003 0.02988 -0.20986 -0.29196 -0.00020 3 1PY -0.00001 0.31986 -0.02287 -0.10466 -0.00008 4 1PZ 0.12908 0.00001 0.00001 -0.00012 0.19566 5 2 C 1S 0.00001 0.06413 -0.05016 -0.00463 0.00000 6 1PX 0.00003 0.02985 0.20987 -0.29196 -0.00020 7 1PY 0.00000 -0.31985 -0.02290 0.10466 0.00007 8 1PZ -0.12908 -0.00001 -0.00002 -0.00012 0.19566 9 3 C 1S 0.00001 -0.03624 0.03190 -0.01223 -0.00001 10 1PX -0.00001 0.17985 0.01607 0.17068 0.00015 11 1PY -0.00009 -0.05044 -0.28742 0.01823 0.00001 12 1PZ -0.07017 -0.00002 0.00000 -0.00014 0.15909 13 4 C 1S 0.00001 -0.02235 0.01818 0.04701 0.00004 14 1PX -0.00005 0.05563 -0.16782 -0.23340 -0.00016 15 1PY 0.00000 0.36925 -0.01428 -0.09813 -0.00008 16 1PZ -0.02317 0.00000 0.00002 -0.00008 0.13631 17 5 C 1S -0.00001 -0.02235 -0.01818 0.04701 0.00004 18 1PX 0.00005 0.05560 0.16783 -0.23338 -0.00016 19 1PY 0.00000 -0.36925 -0.01432 0.09813 0.00007 20 1PZ 0.02317 -0.00001 -0.00002 -0.00008 0.13631 21 6 C 1S -0.00001 -0.03624 -0.03191 -0.01223 -0.00001 22 1PX 0.00001 0.17985 -0.01606 0.17068 0.00015 23 1PY -0.00009 0.05048 -0.28741 -0.01824 -0.00002 24 1PZ 0.07017 -0.00002 -0.00001 -0.00014 0.15909 25 7 H 1S -0.00006 -0.05153 -0.18777 0.00674 0.00001 26 8 H 1S -0.00003 0.15844 -0.10303 -0.16168 -0.00012 27 9 H 1S 0.00003 0.15843 0.10306 -0.16167 -0.00012 28 10 H 1S 0.00006 -0.05155 0.18777 0.00674 0.00001 29 11 S 1S 0.00000 -0.04907 0.00000 -0.03809 -0.00003 30 1PX 0.00000 -0.23321 -0.00001 -0.26959 -0.00025 31 1PY 0.00004 0.00001 -0.24904 0.00000 0.00001 32 1PZ 0.00000 0.00004 -0.00001 0.00026 -0.27786 33 1D 0 0.00000 -0.01454 0.00000 -0.01374 -0.00004 34 1D+1 0.00000 -0.00001 0.00000 -0.00009 0.09796 35 1D-1 -0.05497 0.00000 0.00001 0.00000 0.00000 36 1D+2 0.00000 0.01247 0.00000 0.06503 0.00007 37 1D-2 -0.00001 0.00000 -0.01821 0.00000 0.00000 38 12 O 1S 0.00000 -0.09322 0.00000 -0.11159 -0.28133 39 1PX 0.00000 -0.11907 -0.00001 -0.16716 0.34991 40 1PY 0.09712 0.00000 -0.21131 -0.00001 -0.00001 41 1PZ 0.00000 0.20353 0.00000 0.30508 0.38900 42 13 O 1S 0.00000 -0.09322 0.00000 -0.11201 0.28116 43 1PX 0.00000 -0.11913 -0.00001 -0.16673 -0.35004 44 1PY -0.09705 0.00001 -0.21129 0.00000 -0.00001 45 1PZ 0.00000 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1.14668 53 1PX 1.15814 54 1PY 1.23317 55 1PZ 1.25916 56 18 H 1S 0.77285 57 19 H 1S 0.77285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956962 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956960 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169648 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137213 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169648 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924242 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797152 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772849 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772849 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797152 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772849 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772850 Mulliken charges: 1 1 C 0.043038 2 C 0.043040 3 C -0.169648 4 C -0.137213 5 C -0.137212 6 C -0.169648 7 H 0.157532 8 H 0.151144 9 H 0.151143 10 H 0.157532 11 S 2.444479 12 O -0.924244 13 O -0.924242 14 C -0.797152 15 H 0.227151 16 H 0.227151 17 C -0.797152 18 H 0.227151 19 H 0.227150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043038 2 C 0.043040 3 C -0.012116 4 C 0.013931 5 C 0.013931 6 C -0.012116 11 S 2.444479 12 O -0.924244 13 O -0.924242 14 C -0.342850 17 C -0.342851 APT charges: 1 1 C 0.135140 2 C 0.135142 3 C -0.190057 4 C -0.187372 5 C -0.187373 6 C -0.190057 7 H 0.187816 8 H 0.190318 9 H 0.190318 10 H 0.187816 11 S 3.461519 12 O -1.257635 13 O -1.257632 14 C -1.152659 15 H 0.271867 16 H 0.271864 17 C -1.152660 18 H 0.271864 19 H 0.271867 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135140 2 C 0.135142 3 C -0.002242 4 C 0.002946 5 C 0.002945 6 C -0.002241 11 S 3.461519 12 O -1.257635 13 O -1.257632 14 C -0.608929 17 C -0.608929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5830 Y= 0.0000 Z= -0.0009 Tot= 5.5830 N-N= 3.409492862277D+02 E-N=-6.097418863340D+02 KE=-3.445580903866D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177913 -1.007958 2 O -1.119284 -1.081492 3 O -1.044664 -0.846529 4 O -1.031721 -0.985929 5 O -0.998119 -1.003133 6 O -0.914628 -0.917594 7 O -0.892801 -0.861509 8 O -0.793073 -0.778394 9 O -0.760585 -0.732013 10 O -0.722754 -0.650953 11 O -0.645337 -0.624176 12 O -0.598445 -0.585362 13 O -0.595731 -0.562569 14 O -0.595338 -0.506912 15 O -0.555587 -0.499081 16 O -0.548555 -0.543565 17 O -0.539007 -0.473645 18 O -0.534127 -0.487087 19 O -0.523535 -0.436745 20 O -0.522505 -0.393919 21 O -0.480339 -0.458380 22 O -0.476086 -0.442105 23 O -0.459281 -0.434132 24 O -0.433012 -0.302697 25 O -0.428140 -0.264086 26 O -0.421110 -0.258110 27 O -0.406537 -0.303755 28 O -0.372863 -0.395686 29 O -0.361006 -0.390388 30 V -0.007567 -0.287271 31 V -0.007476 -0.285222 32 V 0.024114 -0.191571 33 V 0.076902 -0.243515 34 V 0.096667 -0.192262 35 V 0.107091 -0.157986 36 V 0.122455 -0.171988 37 V 0.133575 -0.124022 38 V 0.138752 -0.114765 39 V 0.145552 -0.223779 40 V 0.159383 -0.193455 41 V 0.162813 -0.175765 42 V 0.164751 -0.183326 43 V 0.169596 -0.270398 44 V 0.172252 -0.200704 45 V 0.177244 -0.212036 46 V 0.187914 -0.248184 47 V 0.197833 -0.259624 48 V 0.204088 -0.266039 49 V 0.206670 -0.257958 50 V 0.209450 -0.234419 51 V 0.211506 -0.228995 52 V 0.214934 -0.200636 53 V 0.322231 -0.117595 54 V 0.327320 -0.116753 55 V 0.329612 -0.111706 56 V 0.345361 -0.076469 57 V 0.362050 -0.039405 Total kinetic energy from orbitals=-3.445580903866D+01 Exact polarizability: 112.854 0.000 89.458 -0.007 0.001 42.435 Approx polarizability: 83.520 0.000 79.045 -0.005 0.001 32.958 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 --- -0.1526 -0.0449 -0.0094 2.9636 3.7620 5.7666 Low frequencies --- 51.7986 128.0526 230.5882 Diagonal vibrational polarizability: 47.8210156 41.0151893 108.0557175 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 -- 51.7983 128.0525 230.5882 Red. masses -- 5.0494 3.8484 3.5054 Frc consts -- 0.0080 0.0372 0.1098 IR Inten -- 7.7701 0.0000 12.2262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 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 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 13 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 15 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 16 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 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 -- 263.5442 298.7355 299.3419 Red. masses -- 3.2578 10.8265 5.8770 Frc consts -- 0.1333 0.5693 0.3103 IR Inten -- 0.0000 13.1234 20.9481 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 -0.24 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 1 0.00 0.00 0.03 -0.21 0.03 0.00 0.37 0.04 0.00 8 1 0.00 0.00 0.09 -0.22 -0.02 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 -0.09 -0.22 0.02 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 -0.03 -0.21 -0.03 0.00 -0.37 0.04 0.00 11 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.22 0.00 0.42 0.00 -0.16 0.00 -0.23 0.00 13 8 0.00 -0.22 0.00 0.42 0.00 0.16 0.00 -0.23 0.00 14 6 0.00 0.00 -0.18 -0.08 0.12 0.00 -0.05 0.16 0.00 15 1 -0.03 0.24 -0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 16 1 0.03 -0.24 -0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 17 6 0.00 0.00 0.18 -0.08 -0.12 0.00 0.05 0.16 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 -0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 325.0826 404.1706 450.0585 Red. masses -- 2.6814 2.5574 6.7351 Frc consts -- 0.1670 0.2461 0.8038 IR Inten -- 7.9715 14.2481 151.1529 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 -0.02 -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 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 13 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 15 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 16 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 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 -- 455.0843 495.8700 535.1887 Red. masses -- 2.3517 12.6015 6.0893 Frc consts -- 0.2870 1.8256 1.0276 IR Inten -- 0.0000 151.5906 0.4703 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 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 11 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 15 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 16 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 17 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 18 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -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 -- 586.9496 638.1254 796.5913 Red. masses -- 6.5183 2.5561 1.1837 Frc consts -- 1.3231 0.6132 0.4425 IR Inten -- 23.0023 0.0000 43.7562 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 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 13 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 14 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 15 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 17 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 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 -- 798.0336 824.5807 850.2207 Red. masses -- 4.5351 5.8567 6.3764 Frc consts -- 1.7017 2.3462 2.7158 IR Inten -- 38.3667 11.9179 198.7537 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 0.02 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 1 0.04 0.06 0.00 -0.15 -0.22 0.00 0.10 0.01 0.00 8 1 0.01 -0.06 0.00 0.30 0.08 0.00 0.13 -0.09 0.00 9 1 0.01 0.06 0.00 -0.30 0.08 0.00 -0.13 -0.09 0.00 10 1 0.04 -0.06 0.00 0.15 -0.22 0.00 -0.10 0.01 0.00 11 16 -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 12 8 -0.04 0.00 -0.07 0.00 0.02 0.00 0.00 -0.02 0.00 13 8 -0.04 0.00 0.07 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 0.15 0.32 0.00 -0.13 0.14 0.00 -0.24 -0.30 0.00 15 1 0.26 0.32 -0.02 -0.20 0.13 -0.02 -0.25 -0.27 0.03 16 1 0.26 0.32 0.02 -0.20 0.13 0.02 -0.25 -0.27 -0.03 17 6 0.15 -0.32 0.00 0.13 0.14 0.00 0.24 -0.30 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 -- 874.7714 884.8886 900.3091 Red. masses -- 1.4861 2.9402 1.8408 Frc consts -- 0.6700 1.3564 0.8791 IR Inten -- 0.0000 11.8207 61.6009 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 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 0.29 9 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 0.29 10 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 -0.07 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 13 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 14 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 15 1 0.06 0.32 -0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 16 1 -0.06 -0.32 -0.16 -0.37 0.08 0.03 0.06 0.39 0.18 17 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 18 1 0.06 -0.32 0.16 -0.37 -0.08 0.03 0.06 -0.39 0.18 19 1 -0.06 0.32 0.16 -0.37 -0.08 -0.03 -0.06 0.39 0.18 22 23 24 A A A Frequencies -- 913.3378 956.5441 983.6396 Red. masses -- 1.4441 1.4841 1.6451 Frc consts -- 0.7098 0.8000 0.9378 IR Inten -- 0.0000 1.9857 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 0.07 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 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 16 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 17 6 0.00 0.00 0.07 0.00 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 -- 1028.3911 1036.1472 1052.4967 Red. masses -- 15.5971 1.2137 1.1906 Frc consts -- 9.7188 0.7677 0.7771 IR Inten -- 438.0420 93.3105 0.0000 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 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 11 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 14 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 15 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 16 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 17 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 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 -- 1075.9594 1136.8709 1146.3953 Red. masses -- 3.4603 1.4860 1.5255 Frc consts -- 2.3603 1.1316 1.1812 IR Inten -- 77.3583 16.3556 7.7348 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 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 10 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 15 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 16 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 17 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 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 -- 1185.6814 1204.3374 1209.2258 Red. masses -- 6.3859 1.1303 1.1623 Frc consts -- 5.2895 0.9659 1.0013 IR Inten -- 627.6978 130.8341 29.9081 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 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 8 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 0.00 9 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 0.00 10 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 11 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 12 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 15 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 16 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 17 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 18 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 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 -- 1219.2722 1232.4094 1246.4696 Red. masses -- 1.1978 1.2281 1.3699 Frc consts -- 1.0492 1.0990 1.2540 IR Inten -- 55.4826 117.7220 293.6922 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 0.07 -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 1 -0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 8 1 -0.15 0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 0.00 9 1 0.15 0.22 0.00 -0.25 -0.44 0.00 0.20 0.26 0.00 10 1 0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 11 16 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 15 1 -0.40 0.14 -0.18 0.14 -0.16 0.16 0.40 -0.09 0.15 16 1 -0.40 0.14 0.18 0.14 -0.16 -0.16 0.40 -0.09 -0.15 17 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 18 1 0.40 0.14 -0.18 0.14 0.16 -0.16 0.40 0.09 -0.15 19 1 0.40 0.14 0.18 0.14 0.16 0.16 0.40 0.09 0.15 37 38 39 A A A Frequencies -- 1256.0162 1288.6243 1374.2356 Red. masses -- 1.9393 1.5757 3.9678 Frc consts -- 1.8026 1.5416 4.4149 IR Inten -- 52.1731 0.2278 58.3212 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 2 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.00 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 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 8 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 10 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 11 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 13 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 14 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 15 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 16 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 17 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 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 -- 1498.2741 1518.8767 1641.7852 Red. masses -- 5.1498 5.5892 10.3442 Frc consts -- 6.8112 7.5970 16.4278 IR Inten -- 6.2066 78.2993 0.7633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 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 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 8 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 9 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 15 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 16 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 17 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 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 -- 1659.8352 2657.6332 2658.9373 Red. masses -- 11.3492 1.0841 1.0854 Frc consts -- 18.4224 4.5112 4.5210 IR Inten -- 2.6592 0.0000 326.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 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 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 -0.03 -0.02 0.03 -0.07 0.32 0.38 0.07 -0.32 -0.38 16 1 -0.03 -0.02 -0.03 0.07 -0.32 0.38 -0.07 0.32 -0.38 17 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 0.03 -0.02 0.03 -0.07 -0.32 -0.38 -0.07 -0.32 -0.38 19 1 0.03 -0.02 -0.03 0.07 0.32 -0.38 0.07 0.32 -0.38 46 47 48 A A A Frequencies -- 2739.8269 2745.1884 2747.1753 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6431 4.6760 4.7538 IR Inten -- 267.1231 24.3135 4.4026 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 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 8 1 0.06 0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 9 1 -0.06 0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 10 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 15 1 -0.06 0.29 0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 16 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 17 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 18 1 0.06 0.29 0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 19 1 0.06 0.29 -0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.7733 2758.1913 2767.4770 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7808 4.8060 4.8659 IR Inten -- 87.6447 330.4455 82.5768 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 1 0.00 0.47 0.00 0.00 0.63 0.00 0.00 0.50 0.00 8 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 9 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 16 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.06 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 714.076812670.429533008.03591 X 1.00000 0.00000 0.00013 Y 0.00000 1.00000 -0.00003 Z -0.00013 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) 0.12129 0.03243 0.02879 Rotational constants (GHZ): 2.52738 0.67582 0.59997 Zero-point vibrational energy 357593.8 (Joules/Mol) 85.46697 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.53 184.24 331.76 379.18 429.81 (Kelvin) 430.69 467.72 581.51 647.53 654.76 713.45 770.02 844.49 918.12 1146.12 1148.19 1186.39 1223.28 1258.60 1273.16 1295.34 1314.09 1376.25 1415.24 1479.62 1490.78 1514.31 1548.06 1635.70 1649.41 1705.93 1732.77 1739.80 1754.26 1773.16 1793.39 1807.12 1854.04 1977.22 2155.68 2185.32 2362.16 2388.13 3823.74 3825.61 3941.99 3949.71 3952.57 3962.06 3968.42 3981.78 Zero-point correction= 0.136200 (Hartree/Particle) Thermal correction to Energy= 0.145231 Thermal correction to Enthalpy= 0.146175 Thermal correction to Gibbs Free Energy= 0.101648 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043585 Sum of electronic and thermal Enthalpies= 0.044530 Sum of electronic and thermal Free Energies= 0.000003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.134 35.993 93.714 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.356 30.032 22.320 Vibration 1 0.596 1.977 4.748 Vibration 2 0.611 1.925 2.975 Vibration 3 0.652 1.794 1.874 Vibration 4 0.670 1.740 1.638 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.284 Vibration 8 0.769 1.461 0.947 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 0.175867D-46 -46.754814 -107.656939 Total V=0 0.781327D+16 15.892833 36.594600 Vib (Bot) 0.239619D-60 -60.620480 -139.583813 Vib (Bot) 1 0.399021D+01 0.600996 1.383845 Vib (Bot) 2 0.159282D+01 0.202166 0.465504 Vib (Bot) 3 0.853936D+00 -0.068574 -0.157899 Vib (Bot) 4 0.735707D+00 -0.133295 -0.306923 Vib (Bot) 5 0.637058D+00 -0.195821 -0.450894 Vib (Bot) 6 0.635552D+00 -0.196849 -0.453262 Vib (Bot) 7 0.576494D+00 -0.239205 -0.550790 Vib (Bot) 8 0.439643D+00 -0.356900 -0.821793 Vib (Bot) 9 0.381015D+00 -0.419058 -0.964916 Vib (Bot) 10 0.375266D+00 -0.425661 -0.980120 Vib (Bot) 11 0.332657D+00 -0.478003 -1.100644 Vib (Bot) 12 0.297381D+00 -0.526687 -1.212742 Vib (Bot) 13 0.257808D+00 -0.588704 -1.355540 Vib (V=0) 0.106455D+03 2.027168 4.667726 Vib (V=0) 1 0.452142D+01 0.655275 1.508826 Vib (V=0) 2 0.216945D+01 0.336350 0.774474 Vib (V=0) 3 0.148955D+01 0.173055 0.398473 Vib (V=0) 4 0.138953D+01 0.142868 0.328966 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130866D+01 0.116826 0.269001 Vib (V=0) 7 0.126312D+01 0.101443 0.233581 Vib (V=0) 8 0.116580D+01 0.066623 0.153405 Vib (V=0) 9 0.112863D+01 0.052551 0.121002 Vib (V=0) 10 0.112516D+01 0.051214 0.117925 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078582 Vib (V=0) 13 0.106255D+01 0.026350 0.060674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857336D+06 5.933151 13.661585 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022240 0.000097393 0.000000077 2 6 0.000024314 -0.000099165 0.000000064 3 6 -0.000041268 -0.000040140 -0.000000053 4 6 -0.000032922 -0.000022242 0.000000007 5 6 -0.000033391 0.000022433 0.000000022 6 6 -0.000040149 0.000042169 -0.000000066 7 1 -0.000000518 -0.000022481 0.000000001 8 1 -0.000003335 0.000004498 -0.000000015 9 1 -0.000002669 -0.000005131 -0.000000017 10 1 -0.000000165 0.000021561 0.000000006 11 16 -0.000073184 0.000000364 -0.000000022 12 8 0.000006526 -0.000000313 0.000019822 13 8 0.000006350 -0.000000313 -0.000019907 14 6 0.000050660 0.000039634 -0.000000078 15 1 0.000016612 -0.000017190 -0.000028488 16 1 0.000016511 -0.000016931 0.000028609 17 6 0.000051986 -0.000038768 -0.000000083 18 1 0.000016149 0.000017175 0.000028222 19 1 0.000016253 0.000017448 -0.000028102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099165 RMS 0.000030025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136927 RMS 0.000023775 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 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06599 0.07697 0.07739 Eigenvalues --- 0.08940 0.09143 0.10737 0.10893 0.10960 Eigenvalues --- 0.10967 0.14914 0.15375 0.15463 0.16230 Eigenvalues --- 0.16735 0.21596 0.22423 0.24276 0.25028 Eigenvalues --- 0.25130 0.26291 0.26405 0.27464 0.28071 Eigenvalues --- 0.28306 0.28531 0.36949 0.39082 0.46340 Eigenvalues --- 0.46715 0.51622 0.52338 0.53738 0.54453 Eigenvalues --- 0.68741 Angle between quadratic step and forces= 39.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011576 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68221 -0.00014 0.00000 -0.00034 -0.00034 2.68187 R2 2.63287 -0.00008 0.00000 -0.00007 -0.00007 2.63280 R3 2.81683 -0.00005 0.00000 -0.00010 -0.00010 2.81674 R4 2.63287 -0.00008 0.00000 -0.00007 -0.00007 2.63280 R5 2.81683 -0.00005 0.00000 -0.00009 -0.00009 2.81674 R6 2.65012 -0.00005 0.00000 -0.00008 -0.00008 2.65004 R7 2.05690 -0.00002 0.00000 -0.00007 -0.00007 2.05683 R8 2.63770 -0.00005 0.00000 -0.00003 -0.00003 2.63767 R9 2.05870 0.00000 0.00000 0.00001 0.00001 2.05870 R10 2.65012 -0.00005 0.00000 -0.00008 -0.00008 2.65004 R11 2.05869 0.00000 0.00000 0.00001 0.00001 2.05870 R12 2.05689 -0.00002 0.00000 -0.00006 -0.00006 2.05683 R13 2.73344 -0.00002 0.00000 -0.00006 -0.00006 2.73338 R14 2.73344 -0.00002 0.00000 -0.00006 -0.00006 2.73338 R15 3.36258 0.00003 0.00000 0.00020 0.00020 3.36278 R16 3.36258 0.00003 0.00000 0.00021 0.00021 3.36278 R17 2.09761 -0.00003 0.00000 -0.00014 -0.00014 2.09747 R18 2.09761 -0.00003 0.00000 -0.00014 -0.00014 2.09747 R19 2.09761 -0.00003 0.00000 -0.00014 -0.00014 2.09747 R20 2.09761 -0.00003 0.00000 -0.00014 -0.00014 2.09747 A1 2.09667 0.00001 0.00000 0.00003 0.00003 2.09669 A2 2.01444 0.00002 0.00000 0.00009 0.00009 2.01453 A3 2.17208 -0.00003 0.00000 -0.00011 -0.00011 2.17197 A4 2.09666 0.00001 0.00000 0.00003 0.00003 2.09669 A5 2.01444 0.00002 0.00000 0.00009 0.00009 2.01453 A6 2.17209 -0.00003 0.00000 -0.00012 -0.00012 2.17197 A7 2.08392 0.00001 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10158 A9 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A10 2.10261 -0.00002 0.00000 -0.00004 -0.00004 2.10257 A11 2.08636 0.00000 0.00000 -0.00002 -0.00002 2.08634 A12 2.09422 0.00001 0.00000 0.00006 0.00006 2.09428 A13 2.10261 -0.00002 0.00000 -0.00004 -0.00004 2.10257 A14 2.09422 0.00001 0.00000 0.00006 0.00006 2.09428 A15 2.08636 0.00000 0.00000 -0.00002 -0.00002 2.08634 A16 2.08392 0.00001 0.00000 0.00001 0.00001 2.08393 A17 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A18 2.09768 0.00000 0.00000 -0.00001 -0.00001 2.09768 A19 2.07463 -0.00001 0.00000 -0.00001 -0.00001 2.07463 A20 1.90864 0.00001 0.00000 0.00003 0.00003 1.90867 A21 1.90864 0.00001 0.00000 0.00003 0.00003 1.90867 A22 1.90864 0.00001 0.00000 0.00003 0.00003 1.90867 A23 1.90865 0.00001 0.00000 0.00003 0.00003 1.90867 A24 1.72171 -0.00005 0.00000 -0.00013 -0.00013 1.72158 A25 1.83710 0.00000 0.00000 -0.00002 -0.00002 1.83707 A26 1.94738 -0.00001 0.00000 -0.00007 -0.00007 1.94732 A27 1.94738 -0.00001 0.00000 -0.00006 -0.00006 1.94732 A28 1.95932 0.00001 0.00000 0.00007 0.00007 1.95940 A29 1.95932 0.00001 0.00000 0.00008 0.00008 1.95940 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A31 1.83709 0.00000 0.00000 -0.00002 -0.00002 1.83707 A32 1.94738 -0.00001 0.00000 -0.00006 -0.00006 1.94732 A33 1.94738 -0.00001 0.00000 -0.00006 -0.00006 1.94732 A34 1.95932 0.00001 0.00000 0.00007 0.00007 1.95940 A35 1.95933 0.00001 0.00000 0.00007 0.00007 1.95940 A36 1.81673 0.00000 0.00000 0.00000 0.00000 1.81673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D10 2.12950 0.00001 0.00000 0.00008 0.00008 2.12959 D11 -2.12959 -0.00001 0.00000 0.00001 0.00001 -2.12959 D12 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D13 -1.01209 0.00001 0.00000 0.00008 0.00008 -1.01201 D14 1.01200 -0.00001 0.00000 0.00001 0.00001 1.01201 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D20 2.12959 0.00001 0.00000 0.00000 0.00000 2.12959 D21 -2.12950 -0.00001 0.00000 -0.00009 -0.00009 -2.12959 D22 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D23 -1.01200 0.00001 0.00000 0.00000 0.00000 -1.01201 D24 1.01210 -0.00001 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 0.00000 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 -1.99197 0.00000 0.00000 0.00007 0.00007 -1.99189 D38 2.16942 0.00001 0.00000 0.00013 0.00013 2.16954 D39 0.12982 0.00000 0.00000 0.00003 0.00003 0.12985 D40 1.99186 0.00000 0.00000 0.00004 0.00004 1.99189 D41 -0.12994 0.00000 0.00000 0.00009 0.00009 -0.12985 D42 -2.16954 -0.00001 0.00000 -0.00001 -0.00001 -2.16954 D43 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D44 -2.12186 0.00000 0.00000 0.00011 0.00011 -2.12175 D45 2.12173 0.00000 0.00000 0.00001 0.00001 2.12175 D46 1.99196 0.00000 0.00000 -0.00007 -0.00007 1.99189 D47 -0.12982 0.00000 0.00000 -0.00003 -0.00003 -0.12985 D48 -2.16942 -0.00001 0.00000 -0.00012 -0.00012 -2.16954 D49 -1.99185 0.00000 0.00000 -0.00004 -0.00004 -1.99189 D50 2.16954 0.00001 0.00000 0.00000 0.00000 2.16954 D51 0.12994 0.00000 0.00000 -0.00009 -0.00009 0.12985 D52 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D53 -2.12173 0.00000 0.00000 -0.00001 -0.00001 -2.12175 D54 2.12185 0.00000 0.00000 -0.00011 -0.00011 2.12175 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.347262D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4194 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3933 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.4906 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3933 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.4906 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4465 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4465 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7794 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1301 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4189 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.451 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1296 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4187 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4516 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3998 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.412 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1882 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4704 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5396 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.99 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4704 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9899 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5397 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3996 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4119 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1884 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8678 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.357 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3572 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3571 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3573 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6467 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2579 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.5769 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5766 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2608 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2606 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0915 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2577 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5764 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5768 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.261 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2613 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0912 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.9999 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.9999 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -0.0023 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 122.0116 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -122.0168 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 179.9975 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -57.9885 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.9831 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 0.0023 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 122.0165 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -122.0113 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -179.9975 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -57.9834 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 57.9888 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.9999 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -114.1314 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.2985 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 7.4383 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.1251 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4451 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.3053 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) -0.0032 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.5734 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.5664 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) 114.1312 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4384 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.2987 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) -114.1249 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.3056 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 7.4452 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) 0.0032 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.5663 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 121.5733 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RPM6|ZDO|C8H8O2S1|CH3114|09-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||E xoprod_optfreq_min_PM6_1||0,1|C,0.7508228543,-0.7103309515,-0.00014422 83|C,0.752073647,0.7090348865,-0.0001085429|C,1.9577044242,1.407328827 4,-0.0002238912|C,3.1657761995,0.6951237649,-0.0003755759|C,3.16454360 8,-0.7006868032,-0.0004106955|C,1.955215353,-1.41075739,-0.0002947098| H,1.9640266612,2.4957726131,-0.0001964596|H,4.1098142412,1.2388331528, -0.0004654725|H,4.1076193926,-1.2460599744,-0.0005279643|H,1.959610831 2,-2.4992085693,-0.0003220636|S,-1.7546481944,0.0015573579,0.000225119 8|O,-2.4904394203,0.0022408487,-1.2451266767|O,-2.4900134454,0.0021778 694,1.2458279562|C,-0.5936656364,1.3500319288,0.0000587975|H,-0.726771 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