Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14648. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\end o\PM6 minimum 1 NOT frozen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07046 0.93983 -0.17017 C -1.52644 -0.42835 0.18562 H 0.65621 1.954 -1.07225 C 0.33479 0.95997 -0.71336 C -0.4016 -1.45762 0.05518 C 0.1713 -1.36142 -1.33632 C 0.54157 -0.1275 -1.71644 H -0.6761 -2.48122 0.37842 H 0.27686 -2.26116 -1.92421 H 1.00249 0.12271 -2.66493 C -1.79894 2.0497 -0.02148 H -2.80385 2.05349 0.3762 H -1.45062 3.03547 -0.29146 C -2.75917 -0.76136 0.56776 H -3.56993 -0.0512 0.658 H -3.05192 -1.77123 0.82063 O 0.61183 -1.06726 1.01089 O 2.73385 0.26971 0.28424 S 1.36907 0.43125 0.76586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5067 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3359 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5303 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3329 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1046 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4938 calculate D2E/DX2 analytically ! ! R8 R(4,19) 1.8808 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.5079 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.108 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.4467 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3432 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.6968 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.6414 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 124.8334 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 122.5212 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 111.93 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 125.6416 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 122.4269 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 113.6117 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 111.1897 calculate D2E/DX2 analytically ! ! A9 A(1,4,19) 103.0374 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 113.3686 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 110.3942 calculate D2E/DX2 analytically ! ! A12 A(7,4,19) 104.3208 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 108.3625 calculate D2E/DX2 analytically ! ! A14 A(2,5,8) 114.4828 calculate D2E/DX2 analytically ! ! A15 A(2,5,17) 106.0891 calculate D2E/DX2 analytically ! ! A16 A(6,5,8) 114.9792 calculate D2E/DX2 analytically ! ! A17 A(6,5,17) 109.0423 calculate D2E/DX2 analytically ! ! A18 A(8,5,17) 103.3035 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 115.1189 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.0997 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 125.7577 calculate D2E/DX2 analytically ! ! A22 A(4,7,6) 116.1397 calculate D2E/DX2 analytically ! ! A23 A(4,7,10) 118.5844 calculate D2E/DX2 analytically ! ! A24 A(6,7,10) 125.2375 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 123.43 calculate D2E/DX2 analytically ! ! A26 A(1,11,13) 123.6924 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.8763 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 123.5842 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 123.4169 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.9988 calculate D2E/DX2 analytically ! ! A31 A(5,17,19) 117.0998 calculate D2E/DX2 analytically ! ! A32 A(4,19,17) 96.686 calculate D2E/DX2 analytically ! ! A33 A(4,19,18) 106.6452 calculate D2E/DX2 analytically ! ! A34 A(17,19,18) 111.5947 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 6.2386 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -173.3236 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) -173.0444 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 7.3934 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 174.5284 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 45.2019 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) -66.0257 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,3) -6.1696 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,7) -135.4961 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,19) 113.2763 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) -0.1131 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) -179.6613 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -179.3282 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 1.1236 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -54.2736 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) 175.9306 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,17) 62.6963 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,6) 125.3049 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,8) -4.4909 calculate D2E/DX2 analytically ! ! D20 D(14,2,5,17) -117.7252 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) 0.0633 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) -179.8913 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) -179.4556 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) 0.5899 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) -50.6565 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) 131.4776 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) 179.8883 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) 2.0224 calculate D2E/DX2 analytically ! ! D29 D(19,4,7,6) 59.7495 calculate D2E/DX2 analytically ! ! D30 D(19,4,7,10) -118.1164 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,17) 58.4451 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,18) 173.3941 calculate D2E/DX2 analytically ! ! D33 D(3,4,19,17) -179.9057 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,18) -64.9567 calculate D2E/DX2 analytically ! ! D35 D(7,4,19,17) -57.7886 calculate D2E/DX2 analytically ! ! D36 D(7,4,19,18) 57.1605 calculate D2E/DX2 analytically ! ! D37 D(2,5,6,7) 52.3529 calculate D2E/DX2 analytically ! ! D38 D(2,5,6,9) -129.3149 calculate D2E/DX2 analytically ! ! D39 D(8,5,6,7) -178.1271 calculate D2E/DX2 analytically ! ! D40 D(8,5,6,9) 0.2051 calculate D2E/DX2 analytically ! ! D41 D(17,5,6,7) -62.7011 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,9) 115.6312 calculate D2E/DX2 analytically ! ! D43 D(2,5,17,19) -63.6298 calculate D2E/DX2 analytically ! ! D44 D(6,5,17,19) 52.8834 calculate D2E/DX2 analytically ! ! D45 D(8,5,17,19) 175.6125 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,4) 0.0561 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,10) 177.7616 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,4) -178.1481 calculate D2E/DX2 analytically ! ! D49 D(9,6,7,10) -0.4426 calculate D2E/DX2 analytically ! ! D50 D(5,17,19,4) 4.0026 calculate D2E/DX2 analytically ! ! D51 D(5,17,19,18) -106.8876 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070461 0.939830 -0.170168 2 6 0 -1.526438 -0.428345 0.185622 3 1 0 0.656210 1.954001 -1.072246 4 6 0 0.334786 0.959966 -0.713359 5 6 0 -0.401602 -1.457617 0.055182 6 6 0 0.171303 -1.361417 -1.336320 7 6 0 0.541572 -0.127497 -1.716443 8 1 0 -0.676100 -2.481223 0.378423 9 1 0 0.276859 -2.261159 -1.924209 10 1 0 1.002493 0.122706 -2.664929 11 6 0 -1.798935 2.049702 -0.021481 12 1 0 -2.803845 2.053494 0.376204 13 1 0 -1.450620 3.035468 -0.291460 14 6 0 -2.759166 -0.761362 0.567760 15 1 0 -3.569933 -0.051198 0.658004 16 1 0 -3.051921 -1.771233 0.820628 17 8 0 0.611833 -1.067260 1.010893 18 8 0 2.733852 0.269705 0.284235 19 16 0 1.369065 0.431252 0.765862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485397 0.000000 3 H 2.196288 3.467240 0.000000 4 C 1.506712 2.489926 1.104635 0.000000 5 C 2.499181 1.530252 3.745557 2.641520 0.000000 6 C 2.863150 2.463586 3.361081 2.409072 1.507897 7 C 2.475642 2.825779 2.181918 1.493825 2.407790 8 H 3.487130 2.230371 4.852907 3.749088 1.107973 9 H 3.890792 3.326030 4.317096 3.441680 2.241423 10 H 3.344946 3.850297 2.451569 2.226087 3.444983 11 C 1.335888 2.501572 2.672265 2.493789 3.776202 12 H 2.131523 2.797788 3.752318 3.497707 4.266348 13 H 2.133291 3.497336 2.493578 2.770087 4.626923 14 C 2.508050 1.332872 4.661288 3.765206 2.511098 15 H 2.813426 2.131022 4.987472 4.260272 3.518484 16 H 3.501103 2.129244 5.586643 4.613280 2.776410 17 O 2.872878 2.379388 3.670076 2.675714 1.446656 18 O 3.889518 4.318225 2.998915 2.688340 3.587085 19 S 2.661971 3.075634 2.491098 1.880789 2.684801 6 7 8 9 10 6 C 0.000000 7 C 1.343187 0.000000 8 H 2.216394 3.378049 0.000000 9 H 1.079950 2.160035 2.501734 0.000000 10 H 2.158402 1.083824 4.342823 2.599620 0.000000 11 C 4.152875 3.618158 4.685079 5.149060 4.306870 12 H 4.842093 4.508626 5.009088 5.779175 5.240672 13 H 4.801559 4.000469 5.610927 5.805541 4.487238 14 C 3.545876 4.063772 2.707939 4.204373 5.038049 15 H 4.437437 4.748504 3.789123 5.133182 5.655016 16 H 3.899942 4.695933 2.518761 4.342227 5.672247 17 O 2.406243 2.885559 2.014468 3.186287 3.883336 18 O 3.442879 2.994424 4.382265 4.161648 3.422978 19 S 3.011223 2.675590 3.579849 3.959605 3.464088 11 12 13 14 15 11 C 0.000000 12 H 1.080746 0.000000 13 H 1.079790 1.800352 0.000000 14 C 3.028420 2.821720 4.106881 0.000000 15 H 2.830533 2.257439 3.862703 1.081582 0.000000 16 H 4.108365 3.858444 5.187030 1.081428 1.803692 17 O 4.073457 4.669988 4.773072 3.413733 4.317879 18 O 4.879345 5.818630 5.048829 5.596135 6.323005 19 S 3.643558 4.494072 3.981268 4.301612 4.963677 16 17 18 19 16 H 0.000000 17 O 3.735622 0.000000 18 O 6.158597 2.611220 0.000000 19 S 4.939540 1.696755 1.456264 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070461 0.939830 0.170168 2 6 0 1.526438 -0.428345 -0.185622 3 1 0 -0.656210 1.954001 1.072246 4 6 0 -0.334786 0.959966 0.713359 5 6 0 0.401602 -1.457617 -0.055182 6 6 0 -0.171303 -1.361417 1.336320 7 6 0 -0.541572 -0.127497 1.716443 8 1 0 0.676101 -2.481223 -0.378423 9 1 0 -0.276858 -2.261159 1.924209 10 1 0 -1.002493 0.122706 2.664929 11 6 0 1.798935 2.049702 0.021481 12 1 0 2.803845 2.053494 -0.376204 13 1 0 1.450620 3.035468 0.291460 14 6 0 2.759166 -0.761362 -0.567760 15 1 0 3.569933 -0.051197 -0.658004 16 1 0 3.051922 -1.771232 -0.820628 17 8 0 -0.611833 -1.067260 -1.010893 18 8 0 -2.733852 0.269704 -0.284235 19 16 0 -1.369065 0.431252 -0.765862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652437 0.9800614 0.8639534 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.022878122379 1.776021559529 0.321570680365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.884550311894 -0.809454313490 -0.350774980454 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 H3 Shell 3 S 6 bf 9 - 9 -1.240057586991 3.692526324215 2.026251050866 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 C4 Shell 4 SP 6 bf 10 - 13 -0.632653864578 1.814072533780 1.348052908213 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 14 - 17 0.758918731181 -2.754496950917 -0.104279103681 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 18 - 21 -0.323714856711 -2.572705521636 2.525278589682 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -1.023422346172 -0.240934796971 3.243606956493 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 H8 Shell 8 S 6 bf 26 - 26 1.277645176681 -4.688831851233 -0.715116068601 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 -0.523186435500 -4.272971533291 3.636227796218 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 -1.894436903201 0.231880169875 5.035985737369 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 C11 Shell 11 SP 6 bf 29 - 32 3.399494041997 3.873375967806 0.040592970845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 5.298498728707 3.880542203444 -0.710922766312 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 2.741273697387 5.736203602302 0.550779342475 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 C14 Shell 14 SP 6 bf 35 - 38 5.214068758849 -1.438764757589 -1.072911145423 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 39 - 39 6.746196067892 -0.096748970159 -1.243447590559 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 40 - 40 5.767295928970 -3.347144262309 -1.550762413193 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 O17 Shell 17 SP 6 bf 41 - 44 -1.156196025404 -2.016829524348 -1.910311155867 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 O18 Shell 18 SP 6 bf 45 - 48 -5.166231308564 0.509667342615 -0.537126543597 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 S19 Shell 19 SPD 6 bf 49 - 57 -2.587157712202 0.814947465496 -1.447269671800 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296630788 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) = -0.340878289264E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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= 57 RMS=1.26D-02 Max=7.82D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.93D-03 Max=6.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.21D-07 Max=7.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.70D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.87D-08 Max=4.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.17487 -1.11395 -1.04102 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86732 -0.80180 -0.78428 -0.71282 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61296 -0.60079 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52525 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47774 -0.47412 -0.45596 -0.43656 -0.41084 Alpha occ. eigenvalues -- -0.40024 -0.38631 -0.36632 -0.32434 Alpha virt. eigenvalues -- -0.01174 -0.00284 0.01384 0.03074 0.04619 Alpha virt. eigenvalues -- 0.05560 0.11175 0.11456 0.12665 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14638 0.18444 0.18838 0.19458 Alpha virt. eigenvalues -- 0.19812 0.20265 0.20500 0.20583 0.20902 Alpha virt. eigenvalues -- 0.21125 0.21384 0.21591 0.21765 0.22628 Alpha virt. eigenvalues -- 0.22684 0.23123 0.26579 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17487 -1.11395 -1.04102 -1.01048 -0.99284 1 1 C 1S 0.18037 -0.25098 -0.39743 -0.11091 0.27648 2 1PX -0.06386 0.00893 -0.05177 -0.14822 -0.02946 3 1PY -0.04674 0.06062 -0.05816 0.01182 0.18085 4 1PZ 0.00784 0.00087 0.00239 0.08057 0.01146 5 2 C 1S 0.15910 -0.29670 -0.21343 -0.32508 -0.26920 6 1PX -0.07401 0.06130 -0.08504 -0.13127 -0.07649 7 1PY 0.00925 0.00189 -0.11431 0.01232 0.17311 8 1PZ 0.01948 -0.01735 -0.01845 0.06984 0.02007 9 3 H 1S 0.08822 -0.03359 -0.09784 0.09566 0.10469 10 4 C 1S 0.28231 -0.14394 -0.20829 0.25159 0.20675 11 1PX -0.01907 -0.09729 -0.08567 -0.03640 0.06448 12 1PY -0.08808 0.05443 -0.02940 -0.08469 0.06834 13 1PZ -0.04889 -0.01656 0.00560 0.09627 -0.06252 14 5 C 1S 0.22255 -0.32561 0.17606 -0.07178 -0.27443 15 1PX -0.05905 0.01477 -0.15961 -0.05482 -0.11644 16 1PY 0.08891 -0.08007 0.00129 -0.02293 0.02590 17 1PZ 0.00383 0.00128 -0.10543 0.16045 -0.10182 18 6 C 1S 0.19170 -0.22659 0.03474 0.32592 -0.27016 19 1PX -0.00326 -0.02629 -0.00752 -0.05054 -0.03514 20 1PY 0.08141 -0.06163 -0.03517 0.13568 -0.00506 21 1PZ -0.05925 0.06791 -0.05439 0.05991 0.03395 22 7 C 1S 0.21972 -0.17918 -0.07542 0.44151 -0.09872 23 1PX 0.02101 -0.05281 -0.02049 0.02679 -0.01939 24 1PY -0.00462 0.03891 -0.05317 -0.04932 0.12496 25 1PZ -0.10011 0.05906 0.01436 -0.05542 -0.00812 26 8 H 1S 0.05719 -0.10942 0.06964 -0.05304 -0.13542 27 9 H 1S 0.04643 -0.06481 0.01608 0.11340 -0.11168 28 10 H 1S 0.05920 -0.04574 -0.03121 0.16770 -0.03079 29 11 C 1S 0.05279 -0.11040 -0.32595 -0.15242 0.31575 30 1PX -0.02878 0.03203 0.06468 -0.01040 -0.08163 31 1PY -0.03307 0.05995 0.10811 0.05697 -0.05416 32 1PZ 0.00519 -0.00542 -0.01446 0.01589 0.01916 33 12 H 1S 0.01404 -0.03967 -0.12361 -0.08269 0.10183 34 13 H 1S 0.01854 -0.03361 -0.11810 -0.04153 0.13773 35 14 C 1S 0.04088 -0.13486 -0.18205 -0.35899 -0.30182 36 1PX -0.03462 0.07584 0.05058 0.09902 0.09141 37 1PY 0.00745 -0.01701 -0.05134 -0.03622 0.02264 38 1PZ 0.00993 -0.02300 -0.02729 -0.02400 -0.02804 39 15 H 1S 0.01161 -0.04425 -0.08562 -0.14371 -0.09409 40 16 H 1S 0.01298 -0.04651 -0.05213 -0.13478 -0.13537 41 17 O 1S 0.30182 -0.20429 0.59924 -0.29473 0.33199 42 1PX 0.00384 -0.12751 0.06024 -0.03999 -0.06363 43 1PY 0.10043 0.02790 0.02205 -0.01402 0.10108 44 1PZ 0.11704 -0.09072 0.11241 -0.01401 -0.01504 45 18 O 1S 0.39410 0.49874 -0.10823 -0.10949 -0.21264 46 1PX 0.22872 0.20492 -0.02711 -0.02810 -0.02796 47 1PY 0.01134 0.02745 -0.02798 0.00667 -0.01511 48 1PZ -0.05399 -0.07617 0.00410 0.02952 0.01726 49 19 S 1S 0.52279 0.27345 0.01965 -0.04709 0.11108 50 1PX -0.08336 -0.28347 0.07711 0.04380 0.16388 51 1PY -0.10787 -0.00367 -0.14180 0.07032 -0.05672 52 1PZ 0.16692 0.05740 -0.05593 0.06089 -0.00881 53 1D 0 -0.02315 -0.02161 -0.00839 0.01754 -0.00100 54 1D+1 -0.01772 -0.03897 -0.00029 0.01641 0.01567 55 1D-1 0.00383 0.00043 -0.00072 0.00050 0.01262 56 1D+2 0.03956 0.04547 -0.02102 -0.00596 -0.02505 57 1D-2 -0.00321 0.01227 -0.02178 0.00747 -0.01319 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86732 -0.80180 -0.78428 -0.71282 1 1 C 1S 0.11754 -0.10161 0.10390 0.23485 0.22374 2 1PX 0.14659 0.18748 0.07802 0.05670 -0.16093 3 1PY 0.16507 0.12673 -0.14433 -0.24259 0.06190 4 1PZ -0.02590 -0.02688 -0.09037 -0.01010 0.07166 5 2 C 1S -0.12506 -0.10444 0.13839 0.22616 -0.20159 6 1PX -0.15788 0.24755 -0.08032 -0.08815 0.09501 7 1PY 0.01070 0.03847 0.12847 0.22696 0.13831 8 1PZ 0.05337 -0.05062 0.06759 0.05697 0.02936 9 3 H 1S -0.11344 -0.09689 -0.22191 -0.11567 0.07236 10 4 C 1S -0.27624 -0.22392 -0.27429 -0.11365 0.12895 11 1PX 0.08637 -0.05702 0.04150 0.16737 0.20640 12 1PY 0.04265 -0.05873 -0.09507 -0.10505 0.14119 13 1PZ -0.00695 0.11274 -0.21504 0.10615 -0.12223 14 5 C 1S 0.29291 -0.28837 -0.08173 -0.18996 -0.09892 15 1PX -0.07887 -0.10304 0.06619 0.00977 -0.18814 16 1PY -0.08112 -0.01621 0.10036 0.16941 -0.10949 17 1PZ 0.05281 0.04200 0.22060 -0.08888 0.13351 18 6 C 1S 0.24719 0.24719 0.21695 -0.10036 0.25158 19 1PX 0.04013 -0.11785 0.02929 -0.04021 0.01301 20 1PY -0.09006 0.10013 -0.04795 0.15609 -0.19327 21 1PZ -0.07415 0.19259 0.01227 0.11012 0.00836 22 7 C 1S -0.10882 0.31949 -0.17941 0.16335 -0.22778 23 1PX 0.03160 -0.02407 0.05199 0.03129 0.09248 24 1PY -0.16078 -0.17532 -0.23440 -0.00494 -0.12039 25 1PZ 0.02978 0.09922 -0.03056 0.06470 -0.08693 26 8 H 1S 0.14708 -0.13480 -0.11524 -0.16353 -0.03235 27 9 H 1S 0.12944 0.13170 0.12304 -0.08531 0.21846 28 10 H 1S -0.06134 0.17643 -0.14336 0.09827 -0.19440 29 11 C 1S 0.37967 0.24386 -0.05570 -0.21320 -0.22144 30 1PX -0.01252 0.06672 0.01647 -0.02790 -0.19168 31 1PY -0.01921 0.01917 -0.07778 -0.16708 -0.16832 32 1PZ 0.00501 -0.01475 -0.02983 0.00413 0.05570 33 12 H 1S 0.16298 0.15465 -0.01639 -0.12146 -0.21814 34 13 H 1S 0.16832 0.10824 -0.07540 -0.18217 -0.15602 35 14 C 1S -0.31431 0.27766 -0.15223 -0.18054 0.19338 36 1PX 0.02446 0.06893 -0.06546 -0.11186 0.22102 37 1PY -0.00470 0.03313 0.06315 0.10645 -0.00413 38 1PZ -0.00509 -0.01056 0.03669 0.04616 -0.04610 39 15 H 1S -0.13032 0.17287 -0.07888 -0.10117 0.18424 40 16 H 1S -0.13694 0.12196 -0.12037 -0.16580 0.14053 41 17 O 1S -0.02149 0.25510 -0.15848 0.17943 0.10790 42 1PX 0.11512 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1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.81740 52 1PZ 0.00000 1.03840 53 1D 0 0.00000 0.00000 0.04855 54 1D+1 0.00000 0.00000 0.00000 0.09434 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.02515 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.08315 57 1D-2 0.00000 0.11281 Gross orbital populations: 1 1 1 C 1S 1.08866 2 1PX 0.92465 3 1PY 0.94869 4 1PZ 0.94771 5 2 C 1S 1.11198 6 1PX 0.97875 7 1PY 0.97443 8 1PZ 0.98217 9 3 H 1S 0.81847 10 4 C 1S 1.13459 11 1PX 1.06559 12 1PY 1.11639 13 1PZ 1.10633 14 5 C 1S 1.09984 15 1PX 0.84788 16 1PY 1.01788 17 1PZ 0.87277 18 6 C 1S 1.12568 19 1PX 1.05465 20 1PY 1.05705 21 1PZ 1.03201 22 7 C 1S 1.11026 23 1PX 0.97518 24 1PY 0.95438 25 1PZ 1.02210 26 8 H 1S 0.85070 27 9 H 1S 0.83067 28 10 H 1S 0.84559 29 11 C 1S 1.12111 30 1PX 1.11304 31 1PY 1.07411 32 1PZ 1.07629 33 12 H 1S 0.83486 34 13 H 1S 0.83820 35 14 C 1S 1.12097 36 1PX 1.04353 37 1PY 1.14183 38 1PZ 1.01462 39 15 H 1S 0.84057 40 16 H 1S 0.84100 41 17 O 1S 1.87963 42 1PX 1.57610 43 1PY 1.55226 44 1PZ 1.56471 45 18 O 1S 1.88289 46 1PX 1.34890 47 1PY 1.68103 48 1PZ 1.74683 49 19 S 1S 1.85306 50 1PX 0.73957 51 1PY 0.81740 52 1PZ 1.03840 53 1D 0 0.04855 54 1D+1 0.09434 55 1D-1 0.02515 56 1D+2 0.08315 57 1D-2 0.11281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909711 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047330 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.818474 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422904 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838367 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269387 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.061925 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850704 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830674 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845592 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384563 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834861 13 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838203 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320957 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840575 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841003 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572702 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659643 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.812424 Mulliken charges: 1 1 C 0.090289 2 C -0.047330 3 H 0.181526 4 C -0.422904 5 C 0.161633 6 C -0.269387 7 C -0.061925 8 H 0.149296 9 H 0.169326 10 H 0.154408 11 C -0.384563 12 H 0.165139 13 H 0.161797 14 C -0.320957 15 H 0.159425 16 H 0.158997 17 O -0.572702 18 O -0.659643 19 S 1.187576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090289 2 C -0.047330 4 C -0.241378 5 C 0.310929 6 C -0.100061 7 C 0.092483 11 C -0.057626 14 C -0.002535 17 O -0.572702 18 O -0.659643 19 S 1.187576 APT charges: 1 1 C 0.090289 2 C -0.047330 3 H 0.181526 4 C -0.422904 5 C 0.161633 6 C -0.269387 7 C -0.061925 8 H 0.149296 9 H 0.169326 10 H 0.154408 11 C -0.384563 12 H 0.165139 13 H 0.161797 14 C -0.320957 15 H 0.159425 16 H 0.158997 17 O -0.572702 18 O -0.659643 19 S 1.187576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090289 2 C -0.047330 4 C -0.241378 5 C 0.310929 6 C -0.100061 7 C 0.092483 11 C -0.057626 14 C -0.002535 17 O -0.572702 18 O -0.659643 19 S 1.187576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6533 Y= 1.1138 Z= 0.5428 Tot= 3.8577 N-N= 3.512296630788D+02 E-N=-6.304291428561D+02 KE=-3.450297495396D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174874 -0.998985 2 O -1.113946 -0.984354 3 O -1.041024 -0.953526 4 O -1.010476 -0.991943 5 O -0.992838 -0.953105 6 O -0.904347 -0.877183 7 O -0.867321 -0.847378 8 O -0.801795 -0.733904 9 O -0.784284 -0.744356 10 O -0.712824 -0.711259 11 O -0.646208 -0.615927 12 O -0.640467 -0.560283 13 O -0.612958 -0.600405 14 O -0.600788 -0.537705 15 O -0.560659 -0.515089 16 O -0.549653 -0.451270 17 O -0.531214 -0.498745 18 O -0.525251 -0.499997 19 O -0.509951 -0.482533 20 O -0.484397 -0.402359 21 O -0.477743 -0.417420 22 O -0.474115 -0.393771 23 O -0.455958 -0.424278 24 O -0.436558 -0.416992 25 O -0.410836 -0.334152 26 O -0.400235 -0.294425 27 O -0.386309 -0.372411 28 O -0.366323 -0.359584 29 O -0.324337 -0.278150 30 V -0.011744 -0.278002 31 V -0.002841 -0.160280 32 V 0.013840 -0.209544 33 V 0.030738 -0.194133 34 V 0.046191 -0.141287 35 V 0.055602 -0.241855 36 V 0.111745 -0.209640 37 V 0.114564 -0.160954 38 V 0.126654 -0.216873 39 V 0.130977 -0.218791 40 V 0.135323 -0.214671 41 V 0.146384 -0.230440 42 V 0.184443 -0.243409 43 V 0.188384 -0.243605 44 V 0.194575 -0.179063 45 V 0.198124 -0.200186 46 V 0.202646 -0.148411 47 V 0.205004 -0.166142 48 V 0.205826 -0.227413 49 V 0.209021 -0.166718 50 V 0.211254 -0.218113 51 V 0.213836 -0.220550 52 V 0.215907 -0.261305 53 V 0.217650 -0.247154 54 V 0.226281 -0.246587 55 V 0.226842 -0.129144 56 V 0.231232 -0.117520 57 V 0.265792 -0.035420 Total kinetic energy from orbitals=-3.450297495396D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.063 -8.805 85.157 -7.804 8.345 44.204 Calling FoFJK, ICntrl= 100147 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 -0.000042351 -0.000013655 0.000014663 2 6 0.000058157 -0.000050066 -0.000040038 3 1 0.000014696 -0.000001460 0.000000123 4 6 -0.000023229 0.000004321 -0.000000462 5 6 -0.000135166 0.000181771 -0.000007888 6 6 0.000080456 -0.000033215 0.000121985 7 6 -0.000067919 -0.000026834 -0.000034347 8 1 0.000003013 0.000009124 -0.000012739 9 1 0.000001144 0.000025191 -0.000013464 10 1 0.000006152 -0.000019480 0.000004265 11 6 0.000017967 0.000006565 -0.000013615 12 1 -0.000004660 0.000000371 0.000002979 13 1 0.000000943 0.000001950 0.000001161 14 6 -0.000004899 -0.000025543 0.000002249 15 1 0.000000747 -0.000004141 0.000000357 16 1 0.000001905 0.000004611 -0.000001509 17 8 0.000057896 -0.000091963 -0.000069591 18 8 -0.000000413 -0.000007946 -0.000004619 19 16 0.000035559 0.000040399 0.000050489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181771 RMS 0.000045075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090246 RMS 0.000021786 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03438 0.03846 0.04408 0.04495 0.04932 Eigenvalues --- 0.05569 0.05670 0.08159 0.08478 0.08557 Eigenvalues --- 0.08654 0.09530 0.09725 0.09957 0.10556 Eigenvalues --- 0.10639 0.10683 0.13681 0.14406 0.14871 Eigenvalues --- 0.15878 0.16373 0.19902 0.25075 0.25899 Eigenvalues --- 0.26170 0.26821 0.26904 0.27138 0.27820 Eigenvalues --- 0.28044 0.28214 0.30530 0.32659 0.34452 Eigenvalues --- 0.36092 0.43415 0.48658 0.64697 0.77175 Eigenvalues --- 0.78158 RFO step: Lambda=-5.52753346D-07 EMin= 2.37007623D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032720 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80699 0.00000 0.00000 -0.00007 -0.00007 2.80692 R2 2.84727 0.00002 0.00000 0.00001 0.00001 2.84728 R3 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R4 2.89176 -0.00009 0.00000 -0.00041 -0.00041 2.89135 R5 2.51876 0.00001 0.00000 0.00004 0.00004 2.51880 R6 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 R7 2.82292 0.00001 0.00000 0.00006 0.00006 2.82298 R8 3.55418 0.00004 0.00000 0.00026 0.00026 3.55444 R9 2.84951 -0.00008 0.00000 -0.00015 -0.00015 2.84936 R10 2.09376 -0.00001 0.00000 0.00006 0.00006 2.09383 R11 2.73378 -0.00001 0.00000 -0.00005 -0.00005 2.73373 R12 2.53826 -0.00005 0.00000 -0.00002 -0.00002 2.53823 R13 2.04081 -0.00001 0.00000 -0.00004 -0.00004 2.04077 R14 2.04813 -0.00001 0.00000 -0.00002 -0.00002 2.04811 R15 2.04231 0.00001 0.00000 0.00002 0.00002 2.04233 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R18 2.04360 -0.00001 0.00000 -0.00001 -0.00001 2.04359 R19 3.20640 0.00002 0.00000 0.00031 0.00031 3.20672 R20 2.75194 0.00000 0.00000 0.00000 0.00000 2.75194 A1 1.96596 -0.00002 0.00000 -0.00018 -0.00018 1.96578 A2 2.17875 0.00003 0.00000 0.00023 0.00023 2.17898 A3 2.13840 -0.00002 0.00000 -0.00005 -0.00005 2.13835 A4 1.95355 0.00000 0.00000 0.00010 0.00010 1.95365 A5 2.19286 0.00003 0.00000 0.00010 0.00010 2.19296 A6 2.13675 -0.00003 0.00000 -0.00020 -0.00020 2.13655 A7 1.98290 0.00000 0.00000 0.00015 0.00015 1.98305 A8 1.94063 -0.00001 0.00000 0.00001 0.00001 1.94064 A9 1.79834 0.00004 0.00000 0.00004 0.00004 1.79838 A10 1.97866 0.00001 0.00000 -0.00006 -0.00006 1.97860 A11 1.92674 -0.00001 0.00000 -0.00021 -0.00021 1.92654 A12 1.82074 -0.00002 0.00000 0.00005 0.00005 1.82079 A13 1.89128 0.00003 0.00000 0.00036 0.00036 1.89165 A14 1.99810 -0.00001 0.00000 -0.00016 -0.00016 1.99794 A15 1.85160 0.00006 0.00000 0.00096 0.00096 1.85256 A16 2.00677 -0.00002 0.00000 -0.00022 -0.00022 2.00654 A17 1.90315 -0.00004 0.00000 -0.00080 -0.00080 1.90235 A18 1.80299 -0.00001 0.00000 -0.00012 -0.00012 1.80287 A19 2.00920 0.00002 0.00000 -0.00011 -0.00011 2.00909 A20 2.07868 0.00002 0.00000 0.00034 0.00034 2.07902 A21 2.19489 -0.00003 0.00000 -0.00021 -0.00021 2.19467 A22 2.02702 -0.00001 0.00000 -0.00003 -0.00003 2.02699 A23 2.06969 0.00002 0.00000 0.00014 0.00014 2.06983 A24 2.18581 -0.00001 0.00000 -0.00013 -0.00013 2.18568 A25 2.15426 0.00000 0.00000 0.00000 0.00000 2.15426 A26 2.15884 0.00000 0.00000 0.00000 0.00000 2.15884 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15695 0.00000 0.00000 0.00001 0.00001 2.15696 A29 2.15403 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 2.04378 0.00001 0.00000 -0.00024 -0.00024 2.04353 A32 1.68749 -0.00004 0.00000 0.00000 0.00000 1.68749 A33 1.86131 -0.00001 0.00000 0.00000 0.00000 1.86131 A34 1.94769 0.00000 0.00000 -0.00033 -0.00033 1.94737 D1 0.10888 0.00000 0.00000 -0.00010 -0.00010 0.10879 D2 -3.02507 0.00000 0.00000 0.00013 0.00013 -3.02493 D3 -3.02019 0.00000 0.00000 -0.00015 -0.00015 -3.02035 D4 0.12904 0.00000 0.00000 0.00008 0.00008 0.12912 D5 3.04610 -0.00001 0.00000 0.00018 0.00018 3.04627 D6 0.78892 -0.00001 0.00000 0.00012 0.00012 0.78904 D7 -1.15237 0.00000 0.00000 0.00003 0.00003 -1.15233 D8 -0.10768 0.00000 0.00000 0.00023 0.00023 -0.10745 D9 -2.36485 -0.00001 0.00000 0.00017 0.00017 -2.36468 D10 1.97704 0.00001 0.00000 0.00009 0.00009 1.97713 D11 -0.00197 0.00000 0.00000 0.00004 0.00004 -0.00194 D12 -3.13568 0.00000 0.00000 -0.00002 -0.00002 -3.13570 D13 -3.12987 0.00000 0.00000 -0.00002 -0.00002 -3.12989 D14 0.01961 0.00000 0.00000 -0.00008 -0.00008 0.01953 D15 -0.94725 -0.00001 0.00000 0.00014 0.00014 -0.94712 D16 3.07057 0.00001 0.00000 0.00025 0.00025 3.07082 D17 1.09426 -0.00001 0.00000 -0.00012 -0.00012 1.09414 D18 2.18698 -0.00001 0.00000 -0.00009 -0.00009 2.18690 D19 -0.07838 0.00001 0.00000 0.00003 0.00003 -0.07835 D20 -2.05469 -0.00001 0.00000 -0.00034 -0.00034 -2.05503 D21 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D22 -3.13969 0.00000 0.00000 -0.00004 -0.00004 -3.13974 D23 -3.13209 0.00000 0.00000 0.00022 0.00022 -3.13187 D24 0.01029 0.00000 0.00000 0.00021 0.00021 0.01050 D25 -0.88412 -0.00001 0.00000 -0.00047 -0.00047 -0.88459 D26 2.29472 0.00000 0.00000 0.00019 0.00019 2.29491 D27 3.13964 -0.00001 0.00000 -0.00063 -0.00063 3.13901 D28 0.03530 0.00000 0.00000 0.00002 0.00002 0.03532 D29 1.04283 0.00001 0.00000 -0.00039 -0.00039 1.04244 D30 -2.06152 0.00003 0.00000 0.00027 0.00027 -2.06125 D31 1.02006 -0.00001 0.00000 0.00085 0.00085 1.02091 D32 3.02630 -0.00002 0.00000 0.00050 0.00050 3.02680 D33 -3.13995 0.00001 0.00000 0.00095 0.00095 -3.13899 D34 -1.13371 0.00000 0.00000 0.00060 0.00060 -1.13311 D35 -1.00860 0.00000 0.00000 0.00080 0.00081 -1.00780 D36 0.99764 -0.00001 0.00000 0.00045 0.00045 0.99809 D37 0.91373 0.00000 0.00000 -0.00054 -0.00054 0.91319 D38 -2.25697 0.00002 0.00000 -0.00015 -0.00015 -2.25712 D39 -3.10891 -0.00001 0.00000 -0.00063 -0.00063 -3.10953 D40 0.00358 0.00002 0.00000 -0.00023 -0.00023 0.00335 D41 -1.09434 -0.00006 0.00000 -0.00145 -0.00145 -1.09579 D42 2.01814 -0.00004 0.00000 -0.00106 -0.00106 2.01709 D43 -1.11055 0.00001 0.00000 0.00139 0.00139 -1.10916 D44 0.92299 0.00005 0.00000 0.00193 0.00193 0.92492 D45 3.06502 0.00000 0.00000 0.00120 0.00120 3.06622 D46 0.00098 0.00003 0.00000 0.00069 0.00069 0.00167 D47 3.10253 0.00002 0.00000 0.00000 0.00000 3.10252 D48 -3.10927 0.00000 0.00000 0.00026 0.00026 -3.10901 D49 -0.00772 -0.00001 0.00000 -0.00044 -0.00044 -0.00817 D50 0.06986 -0.00003 0.00000 -0.00158 -0.00158 0.06827 D51 -1.86554 0.00000 0.00000 -0.00149 -0.00149 -1.86703 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-2.763767D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5067 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3359 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5303 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.3329 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1046 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4938 -DE/DX = 0.0 ! ! R8 R(4,19) 1.8808 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5079 -DE/DX = -0.0001 ! ! R10 R(5,8) 1.108 -DE/DX = 0.0 ! ! R11 R(5,17) 1.4467 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3432 -DE/DX = -0.0001 ! ! R13 R(6,9) 1.0799 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0798 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,19) 1.6968 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.6414 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.8334 -DE/DX = 0.0 ! ! A3 A(4,1,11) 122.5212 -DE/DX = 0.0 ! ! A4 A(1,2,5) 111.93 -DE/DX = 0.0 ! ! A5 A(1,2,14) 125.6416 -DE/DX = 0.0 ! ! A6 A(5,2,14) 122.4269 -DE/DX = 0.0 ! ! A7 A(1,4,3) 113.6117 -DE/DX = 0.0 ! ! A8 A(1,4,7) 111.1897 -DE/DX = 0.0 ! ! A9 A(1,4,19) 103.0374 -DE/DX = 0.0 ! ! A10 A(3,4,7) 113.3686 -DE/DX = 0.0 ! ! A11 A(3,4,19) 110.3942 -DE/DX = 0.0 ! ! A12 A(7,4,19) 104.3208 -DE/DX = 0.0 ! ! A13 A(2,5,6) 108.3625 -DE/DX = 0.0 ! ! A14 A(2,5,8) 114.4828 -DE/DX = 0.0 ! ! A15 A(2,5,17) 106.0891 -DE/DX = 0.0001 ! ! A16 A(6,5,8) 114.9792 -DE/DX = 0.0 ! ! A17 A(6,5,17) 109.0423 -DE/DX = 0.0 ! ! A18 A(8,5,17) 103.3035 -DE/DX = 0.0 ! ! A19 A(5,6,7) 115.1189 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.0997 -DE/DX = 0.0 ! ! A21 A(7,6,9) 125.7577 -DE/DX = 0.0 ! ! A22 A(4,7,6) 116.1397 -DE/DX = 0.0 ! ! A23 A(4,7,10) 118.5844 -DE/DX = 0.0 ! ! A24 A(6,7,10) 125.2375 -DE/DX = 0.0 ! ! A25 A(1,11,12) 123.43 -DE/DX = 0.0 ! ! A26 A(1,11,13) 123.6924 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.8763 -DE/DX = 0.0 ! ! A28 A(2,14,15) 123.5842 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.4169 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9988 -DE/DX = 0.0 ! ! A31 A(5,17,19) 117.0998 -DE/DX = 0.0 ! ! A32 A(4,19,17) 96.686 -DE/DX = 0.0 ! ! A33 A(4,19,18) 106.6452 -DE/DX = 0.0 ! ! A34 A(17,19,18) 111.5947 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 6.2386 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -173.3236 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) -173.0444 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 7.3934 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 174.5284 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 45.2019 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) -66.0257 -DE/DX = 0.0 ! ! D8 D(11,1,4,3) -6.1696 -DE/DX = 0.0 ! ! D9 D(11,1,4,7) -135.4961 -DE/DX = 0.0 ! ! D10 D(11,1,4,19) 113.2763 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -0.1131 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -179.6613 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -179.3282 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 1.1236 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -54.2736 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) 175.9306 -DE/DX = 0.0 ! ! D17 D(1,2,5,17) 62.6963 -DE/DX = 0.0 ! ! D18 D(14,2,5,6) 125.3049 -DE/DX = 0.0 ! ! D19 D(14,2,5,8) -4.4909 -DE/DX = 0.0 ! ! D20 D(14,2,5,17) -117.7252 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) 0.0633 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) -179.8913 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) -179.4556 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) 0.5899 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) -50.6565 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) 131.4776 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) 179.8883 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 2.0224 -DE/DX = 0.0 ! ! D29 D(19,4,7,6) 59.7495 -DE/DX = 0.0 ! ! D30 D(19,4,7,10) -118.1164 -DE/DX = 0.0 ! ! D31 D(1,4,19,17) 58.4451 -DE/DX = 0.0 ! ! D32 D(1,4,19,18) 173.3941 -DE/DX = 0.0 ! ! D33 D(3,4,19,17) -179.9057 -DE/DX = 0.0 ! ! D34 D(3,4,19,18) -64.9567 -DE/DX = 0.0 ! ! D35 D(7,4,19,17) -57.7886 -DE/DX = 0.0 ! ! D36 D(7,4,19,18) 57.1605 -DE/DX = 0.0 ! ! D37 D(2,5,6,7) 52.3529 -DE/DX = 0.0 ! ! D38 D(2,5,6,9) -129.3149 -DE/DX = 0.0 ! ! D39 D(8,5,6,7) -178.1271 -DE/DX = 0.0 ! ! D40 D(8,5,6,9) 0.2051 -DE/DX = 0.0 ! ! D41 D(17,5,6,7) -62.7011 -DE/DX = -0.0001 ! ! D42 D(17,5,6,9) 115.6312 -DE/DX = 0.0 ! ! D43 D(2,5,17,19) -63.6298 -DE/DX = 0.0 ! ! D44 D(6,5,17,19) 52.8834 -DE/DX = 0.0001 ! ! D45 D(8,5,17,19) 175.6125 -DE/DX = 0.0 ! ! D46 D(5,6,7,4) 0.0561 -DE/DX = 0.0 ! ! D47 D(5,6,7,10) 177.7616 -DE/DX = 0.0 ! ! D48 D(9,6,7,4) -178.1481 -DE/DX = 0.0 ! ! D49 D(9,6,7,10) -0.4426 -DE/DX = 0.0 ! ! D50 D(5,17,19,4) 4.0026 -DE/DX = 0.0 ! ! D51 D(5,17,19,18) -106.8876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070461 0.939830 -0.170168 2 6 0 -1.526438 -0.428345 0.185622 3 1 0 0.656210 1.954001 -1.072246 4 6 0 0.334786 0.959966 -0.713359 5 6 0 -0.401602 -1.457617 0.055182 6 6 0 0.171303 -1.361417 -1.336320 7 6 0 0.541572 -0.127497 -1.716443 8 1 0 -0.676100 -2.481223 0.378423 9 1 0 0.276859 -2.261159 -1.924209 10 1 0 1.002493 0.122706 -2.664929 11 6 0 -1.798935 2.049702 -0.021481 12 1 0 -2.803845 2.053494 0.376204 13 1 0 -1.450620 3.035468 -0.291460 14 6 0 -2.759166 -0.761362 0.567760 15 1 0 -3.569933 -0.051198 0.658004 16 1 0 -3.051921 -1.771233 0.820628 17 8 0 0.611833 -1.067260 1.010893 18 8 0 2.733852 0.269705 0.284235 19 16 0 1.369065 0.431252 0.765862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485397 0.000000 3 H 2.196288 3.467240 0.000000 4 C 1.506712 2.489926 1.104635 0.000000 5 C 2.499181 1.530252 3.745557 2.641520 0.000000 6 C 2.863150 2.463586 3.361081 2.409072 1.507897 7 C 2.475642 2.825779 2.181918 1.493825 2.407790 8 H 3.487130 2.230371 4.852907 3.749088 1.107973 9 H 3.890792 3.326030 4.317096 3.441680 2.241423 10 H 3.344946 3.850297 2.451569 2.226087 3.444983 11 C 1.335888 2.501572 2.672265 2.493789 3.776202 12 H 2.131523 2.797788 3.752318 3.497707 4.266348 13 H 2.133291 3.497336 2.493578 2.770087 4.626923 14 C 2.508050 1.332872 4.661288 3.765206 2.511098 15 H 2.813426 2.131022 4.987472 4.260272 3.518484 16 H 3.501103 2.129244 5.586643 4.613280 2.776410 17 O 2.872878 2.379388 3.670076 2.675714 1.446656 18 O 3.889518 4.318225 2.998915 2.688340 3.587085 19 S 2.661971 3.075634 2.491098 1.880789 2.684801 6 7 8 9 10 6 C 0.000000 7 C 1.343187 0.000000 8 H 2.216394 3.378049 0.000000 9 H 1.079950 2.160035 2.501734 0.000000 10 H 2.158402 1.083824 4.342823 2.599620 0.000000 11 C 4.152875 3.618158 4.685079 5.149060 4.306870 12 H 4.842093 4.508626 5.009088 5.779175 5.240672 13 H 4.801559 4.000469 5.610927 5.805541 4.487238 14 C 3.545876 4.063772 2.707939 4.204373 5.038049 15 H 4.437437 4.748504 3.789123 5.133182 5.655016 16 H 3.899942 4.695933 2.518761 4.342227 5.672247 17 O 2.406243 2.885559 2.014468 3.186287 3.883336 18 O 3.442879 2.994424 4.382265 4.161648 3.422978 19 S 3.011223 2.675590 3.579849 3.959605 3.464088 11 12 13 14 15 11 C 0.000000 12 H 1.080746 0.000000 13 H 1.079790 1.800352 0.000000 14 C 3.028420 2.821720 4.106881 0.000000 15 H 2.830533 2.257439 3.862703 1.081582 0.000000 16 H 4.108365 3.858444 5.187030 1.081428 1.803692 17 O 4.073457 4.669988 4.773072 3.413733 4.317879 18 O 4.879345 5.818630 5.048829 5.596135 6.323005 19 S 3.643558 4.494072 3.981268 4.301612 4.963677 16 17 18 19 16 H 0.000000 17 O 3.735622 0.000000 18 O 6.158597 2.611220 0.000000 19 S 4.939540 1.696755 1.456264 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070461 0.939830 0.170168 2 6 0 1.526438 -0.428345 -0.185622 3 1 0 -0.656210 1.954001 1.072246 4 6 0 -0.334786 0.959966 0.713359 5 6 0 0.401602 -1.457617 -0.055182 6 6 0 -0.171303 -1.361417 1.336320 7 6 0 -0.541572 -0.127497 1.716443 8 1 0 0.676101 -2.481223 -0.378423 9 1 0 -0.276858 -2.261159 1.924209 10 1 0 -1.002493 0.122706 2.664929 11 6 0 1.798935 2.049702 0.021481 12 1 0 2.803845 2.053494 -0.376204 13 1 0 1.450620 3.035468 0.291460 14 6 0 2.759166 -0.761362 -0.567760 15 1 0 3.569933 -0.051197 -0.658004 16 1 0 3.051922 -1.771232 -0.820628 17 8 0 -0.611833 -1.067260 -1.010893 18 8 0 -2.733852 0.269704 -0.284235 19 16 0 -1.369065 0.431252 -0.765862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652437 0.9800614 0.8639534 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,-1.070461,0.93983,-0.17016 8|C,-1.526438,-0.428345,0.185622|H,0.65621,1.954001,-1.072246|C,0.3347 86,0.959966,-0.713359|C,-0.401602,-1.457617,0.055182|C,0.171303,-1.361 417,-1.33632|C,0.541572,-0.127497,-1.716443|H,-0.6761,-2.481223,0.3784 23|H,0.276859,-2.261159,-1.924209|H,1.002493,0.122706,-2.664929|C,-1.7 98935,2.049702,-0.021481|H,-2.803845,2.053494,0.376204|H,-1.45062,3.03 5468,-0.29146|C,-2.759166,-0.761362,0.56776|H,-3.569933,-0.051198,0.65 8004|H,-3.051921,-1.771233,0.820628|O,0.611833,-1.06726,1.010893|O,2.7 33852,0.269705,0.284235|S,1.369065,0.431252,0.765862||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0340878|RMSD=5.075e-009|RMSF=4.508e-005|Dipol e=-1.4373329,0.4382085,-0.2135358|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8 H8O2S1)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:57:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\PM6 minimum 1 NOT frozen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.070461,0.93983,-0.170168 C,0,-1.526438,-0.428345,0.185622 H,0,0.65621,1.954001,-1.072246 C,0,0.334786,0.959966,-0.713359 C,0,-0.401602,-1.457617,0.055182 C,0,0.171303,-1.361417,-1.33632 C,0,0.541572,-0.127497,-1.716443 H,0,-0.6761,-2.481223,0.378423 H,0,0.276859,-2.261159,-1.924209 H,0,1.002493,0.122706,-2.664929 C,0,-1.798935,2.049702,-0.021481 H,0,-2.803845,2.053494,0.376204 H,0,-1.45062,3.035468,-0.29146 C,0,-2.759166,-0.761362,0.56776 H,0,-3.569933,-0.051198,0.658004 H,0,-3.051921,-1.771233,0.820628 O,0,0.611833,-1.06726,1.010893 O,0,2.733852,0.269705,0.284235 S,0,1.369065,0.431252,0.765862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5067 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3359 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5303 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3329 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1046 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4938 calculate D2E/DX2 analytically ! ! R8 R(4,19) 1.8808 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.5079 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.108 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.4467 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3432 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.6968 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.6414 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 124.8334 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 122.5212 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 111.93 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 125.6416 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 122.4269 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 113.6117 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 111.1897 calculate D2E/DX2 analytically ! ! A9 A(1,4,19) 103.0374 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 113.3686 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 110.3942 calculate D2E/DX2 analytically ! ! A12 A(7,4,19) 104.3208 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 108.3625 calculate D2E/DX2 analytically ! ! A14 A(2,5,8) 114.4828 calculate D2E/DX2 analytically ! ! A15 A(2,5,17) 106.0891 calculate D2E/DX2 analytically ! ! A16 A(6,5,8) 114.9792 calculate D2E/DX2 analytically ! ! A17 A(6,5,17) 109.0423 calculate D2E/DX2 analytically ! ! A18 A(8,5,17) 103.3035 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 115.1189 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.0997 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 125.7577 calculate D2E/DX2 analytically ! ! A22 A(4,7,6) 116.1397 calculate D2E/DX2 analytically ! ! A23 A(4,7,10) 118.5844 calculate D2E/DX2 analytically ! ! A24 A(6,7,10) 125.2375 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 123.43 calculate D2E/DX2 analytically ! ! A26 A(1,11,13) 123.6924 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.8763 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 123.5842 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 123.4169 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.9988 calculate D2E/DX2 analytically ! ! A31 A(5,17,19) 117.0998 calculate D2E/DX2 analytically ! ! A32 A(4,19,17) 96.686 calculate D2E/DX2 analytically ! ! A33 A(4,19,18) 106.6452 calculate D2E/DX2 analytically ! ! A34 A(17,19,18) 111.5947 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 6.2386 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -173.3236 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) -173.0444 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 7.3934 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 174.5284 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 45.2019 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) -66.0257 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,3) -6.1696 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,7) -135.4961 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,19) 113.2763 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) -0.1131 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) -179.6613 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -179.3282 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 1.1236 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -54.2736 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) 175.9306 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,17) 62.6963 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,6) 125.3049 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,8) -4.4909 calculate D2E/DX2 analytically ! ! D20 D(14,2,5,17) -117.7252 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) 0.0633 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) -179.8913 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,15) -179.4556 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) 0.5899 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) -50.6565 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) 131.4776 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) 179.8883 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) 2.0224 calculate D2E/DX2 analytically ! ! D29 D(19,4,7,6) 59.7495 calculate D2E/DX2 analytically ! ! D30 D(19,4,7,10) -118.1164 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,17) 58.4451 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,18) 173.3941 calculate D2E/DX2 analytically ! ! D33 D(3,4,19,17) -179.9057 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,18) -64.9567 calculate D2E/DX2 analytically ! ! D35 D(7,4,19,17) -57.7886 calculate D2E/DX2 analytically ! ! D36 D(7,4,19,18) 57.1605 calculate D2E/DX2 analytically ! ! D37 D(2,5,6,7) 52.3529 calculate D2E/DX2 analytically ! ! D38 D(2,5,6,9) -129.3149 calculate D2E/DX2 analytically ! ! D39 D(8,5,6,7) -178.1271 calculate D2E/DX2 analytically ! ! D40 D(8,5,6,9) 0.2051 calculate D2E/DX2 analytically ! ! D41 D(17,5,6,7) -62.7011 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,9) 115.6312 calculate D2E/DX2 analytically ! ! D43 D(2,5,17,19) -63.6298 calculate D2E/DX2 analytically ! ! D44 D(6,5,17,19) 52.8834 calculate D2E/DX2 analytically ! ! D45 D(8,5,17,19) 175.6125 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,4) 0.0561 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,10) 177.7616 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,4) -178.1481 calculate D2E/DX2 analytically ! ! D49 D(9,6,7,10) -0.4426 calculate D2E/DX2 analytically ! ! D50 D(5,17,19,4) 4.0026 calculate D2E/DX2 analytically ! ! D51 D(5,17,19,18) -106.8876 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070461 0.939830 -0.170168 2 6 0 -1.526438 -0.428345 0.185622 3 1 0 0.656210 1.954001 -1.072246 4 6 0 0.334786 0.959966 -0.713359 5 6 0 -0.401602 -1.457617 0.055182 6 6 0 0.171303 -1.361417 -1.336320 7 6 0 0.541572 -0.127497 -1.716443 8 1 0 -0.676100 -2.481223 0.378423 9 1 0 0.276859 -2.261159 -1.924209 10 1 0 1.002493 0.122706 -2.664929 11 6 0 -1.798935 2.049702 -0.021481 12 1 0 -2.803845 2.053494 0.376204 13 1 0 -1.450620 3.035468 -0.291460 14 6 0 -2.759166 -0.761362 0.567760 15 1 0 -3.569933 -0.051198 0.658004 16 1 0 -3.051921 -1.771233 0.820628 17 8 0 0.611833 -1.067260 1.010893 18 8 0 2.733852 0.269705 0.284235 19 16 0 1.369065 0.431252 0.765862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485397 0.000000 3 H 2.196288 3.467240 0.000000 4 C 1.506712 2.489926 1.104635 0.000000 5 C 2.499181 1.530252 3.745557 2.641520 0.000000 6 C 2.863150 2.463586 3.361081 2.409072 1.507897 7 C 2.475642 2.825779 2.181918 1.493825 2.407790 8 H 3.487130 2.230371 4.852907 3.749088 1.107973 9 H 3.890792 3.326030 4.317096 3.441680 2.241423 10 H 3.344946 3.850297 2.451569 2.226087 3.444983 11 C 1.335888 2.501572 2.672265 2.493789 3.776202 12 H 2.131523 2.797788 3.752318 3.497707 4.266348 13 H 2.133291 3.497336 2.493578 2.770087 4.626923 14 C 2.508050 1.332872 4.661288 3.765206 2.511098 15 H 2.813426 2.131022 4.987472 4.260272 3.518484 16 H 3.501103 2.129244 5.586643 4.613280 2.776410 17 O 2.872878 2.379388 3.670076 2.675714 1.446656 18 O 3.889518 4.318225 2.998915 2.688340 3.587085 19 S 2.661971 3.075634 2.491098 1.880789 2.684801 6 7 8 9 10 6 C 0.000000 7 C 1.343187 0.000000 8 H 2.216394 3.378049 0.000000 9 H 1.079950 2.160035 2.501734 0.000000 10 H 2.158402 1.083824 4.342823 2.599620 0.000000 11 C 4.152875 3.618158 4.685079 5.149060 4.306870 12 H 4.842093 4.508626 5.009088 5.779175 5.240672 13 H 4.801559 4.000469 5.610927 5.805541 4.487238 14 C 3.545876 4.063772 2.707939 4.204373 5.038049 15 H 4.437437 4.748504 3.789123 5.133182 5.655016 16 H 3.899942 4.695933 2.518761 4.342227 5.672247 17 O 2.406243 2.885559 2.014468 3.186287 3.883336 18 O 3.442879 2.994424 4.382265 4.161648 3.422978 19 S 3.011223 2.675590 3.579849 3.959605 3.464088 11 12 13 14 15 11 C 0.000000 12 H 1.080746 0.000000 13 H 1.079790 1.800352 0.000000 14 C 3.028420 2.821720 4.106881 0.000000 15 H 2.830533 2.257439 3.862703 1.081582 0.000000 16 H 4.108365 3.858444 5.187030 1.081428 1.803692 17 O 4.073457 4.669988 4.773072 3.413733 4.317879 18 O 4.879345 5.818630 5.048829 5.596135 6.323005 19 S 3.643558 4.494072 3.981268 4.301612 4.963677 16 17 18 19 16 H 0.000000 17 O 3.735622 0.000000 18 O 6.158597 2.611220 0.000000 19 S 4.939540 1.696755 1.456264 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070461 0.939830 0.170168 2 6 0 1.526438 -0.428345 -0.185622 3 1 0 -0.656210 1.954001 1.072246 4 6 0 -0.334786 0.959966 0.713359 5 6 0 0.401602 -1.457617 -0.055182 6 6 0 -0.171303 -1.361417 1.336320 7 6 0 -0.541572 -0.127497 1.716443 8 1 0 0.676101 -2.481223 -0.378423 9 1 0 -0.276858 -2.261159 1.924209 10 1 0 -1.002493 0.122706 2.664929 11 6 0 1.798935 2.049702 0.021481 12 1 0 2.803845 2.053494 -0.376204 13 1 0 1.450620 3.035468 0.291460 14 6 0 2.759166 -0.761362 -0.567760 15 1 0 3.569933 -0.051197 -0.658004 16 1 0 3.051922 -1.771232 -0.820628 17 8 0 -0.611833 -1.067260 -1.010893 18 8 0 -2.733852 0.269704 -0.284235 19 16 0 -1.369065 0.431252 -0.765862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652437 0.9800614 0.8639534 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.022878122379 1.776021559529 0.321570680365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.884550311894 -0.809454313490 -0.350774980454 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 H3 Shell 3 S 6 bf 9 - 9 -1.240057586991 3.692526324215 2.026251050866 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 C4 Shell 4 SP 6 bf 10 - 13 -0.632653864578 1.814072533780 1.348052908213 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 14 - 17 0.758918731181 -2.754496950917 -0.104279103681 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 18 - 21 -0.323714856711 -2.572705521636 2.525278589682 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -1.023422346172 -0.240934796971 3.243606956493 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 H8 Shell 8 S 6 bf 26 - 26 1.277645176681 -4.688831851233 -0.715116068601 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 -0.523186435500 -4.272971533291 3.636227796218 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 -1.894436903201 0.231880169875 5.035985737369 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 C11 Shell 11 SP 6 bf 29 - 32 3.399494041997 3.873375967806 0.040592970845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 5.298498728707 3.880542203444 -0.710922766312 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 2.741273697387 5.736203602302 0.550779342475 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 C14 Shell 14 SP 6 bf 35 - 38 5.214068758849 -1.438764757589 -1.072911145423 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 39 - 39 6.746196067892 -0.096748970159 -1.243447590559 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 40 - 40 5.767295928970 -3.347144262309 -1.550762413193 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 O17 Shell 17 SP 6 bf 41 - 44 -1.156196025404 -2.016829524348 -1.910311155867 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 O18 Shell 18 SP 6 bf 45 - 48 -5.166231308564 0.509667342615 -0.537126543597 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 S19 Shell 19 SPD 6 bf 49 - 57 -2.587157712202 0.814947465496 -1.447269671800 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296630788 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\endo\PM6 minimum 1 NOT frozen.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) = -0.340878289316E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.28D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.93D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.29 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 -- -1.17487 -1.11395 -1.04102 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86732 -0.80180 -0.78428 -0.71282 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61296 -0.60079 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52525 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47774 -0.47412 -0.45596 -0.43656 -0.41084 Alpha occ. eigenvalues -- -0.40024 -0.38631 -0.36632 -0.32434 Alpha virt. eigenvalues -- -0.01174 -0.00284 0.01384 0.03074 0.04619 Alpha virt. eigenvalues -- 0.05560 0.11175 0.11456 0.12665 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14638 0.18444 0.18838 0.19458 Alpha virt. eigenvalues -- 0.19812 0.20265 0.20500 0.20583 0.20902 Alpha virt. eigenvalues -- 0.21125 0.21384 0.21591 0.21765 0.22628 Alpha virt. eigenvalues -- 0.22684 0.23123 0.26579 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17487 -1.11395 -1.04102 -1.01048 -0.99284 1 1 C 1S 0.18037 -0.25098 -0.39743 -0.11091 0.27648 2 1PX -0.06386 0.00893 -0.05177 -0.14822 -0.02946 3 1PY -0.04674 0.06062 -0.05816 0.01182 0.18085 4 1PZ 0.00784 0.00087 0.00239 0.08057 0.01146 5 2 C 1S 0.15910 -0.29670 -0.21343 -0.32508 -0.26920 6 1PX -0.07401 0.06130 -0.08504 -0.13127 -0.07649 7 1PY 0.00925 0.00189 -0.11431 0.01232 0.17311 8 1PZ 0.01948 -0.01735 -0.01845 0.06984 0.02007 9 3 H 1S 0.08822 -0.03359 -0.09784 0.09566 0.10469 10 4 C 1S 0.28231 -0.14394 -0.20829 0.25159 0.20675 11 1PX -0.01907 -0.09729 -0.08567 -0.03640 0.06448 12 1PY -0.08808 0.05443 -0.02940 -0.08469 0.06834 13 1PZ -0.04889 -0.01656 0.00560 0.09627 -0.06252 14 5 C 1S 0.22255 -0.32561 0.17606 -0.07178 -0.27443 15 1PX -0.05905 0.01477 -0.15961 -0.05482 -0.11644 16 1PY 0.08891 -0.08007 0.00129 -0.02293 0.02590 17 1PZ 0.00383 0.00128 -0.10543 0.16045 -0.10182 18 6 C 1S 0.19170 -0.22659 0.03474 0.32592 -0.27016 19 1PX -0.00326 -0.02629 -0.00752 -0.05054 -0.03514 20 1PY 0.08141 -0.06163 -0.03517 0.13568 -0.00506 21 1PZ -0.05925 0.06791 -0.05439 0.05991 0.03395 22 7 C 1S 0.21972 -0.17918 -0.07542 0.44151 -0.09872 23 1PX 0.02101 -0.05281 -0.02049 0.02679 -0.01939 24 1PY -0.00462 0.03891 -0.05317 -0.04932 0.12496 25 1PZ -0.10011 0.05906 0.01436 -0.05542 -0.00812 26 8 H 1S 0.05719 -0.10942 0.06964 -0.05304 -0.13542 27 9 H 1S 0.04643 -0.06481 0.01608 0.11340 -0.11168 28 10 H 1S 0.05920 -0.04574 -0.03121 0.16770 -0.03079 29 11 C 1S 0.05279 -0.11040 -0.32595 -0.15242 0.31575 30 1PX -0.02878 0.03203 0.06468 -0.01040 -0.08163 31 1PY -0.03307 0.05995 0.10811 0.05697 -0.05416 32 1PZ 0.00519 -0.00542 -0.01446 0.01589 0.01916 33 12 H 1S 0.01404 -0.03967 -0.12361 -0.08269 0.10183 34 13 H 1S 0.01854 -0.03361 -0.11810 -0.04153 0.13773 35 14 C 1S 0.04088 -0.13486 -0.18205 -0.35899 -0.30182 36 1PX -0.03462 0.07584 0.05058 0.09902 0.09141 37 1PY 0.00745 -0.01701 -0.05134 -0.03622 0.02264 38 1PZ 0.00993 -0.02300 -0.02729 -0.02400 -0.02804 39 15 H 1S 0.01161 -0.04425 -0.08562 -0.14371 -0.09409 40 16 H 1S 0.01298 -0.04651 -0.05213 -0.13478 -0.13537 41 17 O 1S 0.30182 -0.20429 0.59924 -0.29473 0.33199 42 1PX 0.00384 -0.12751 0.06024 -0.03999 -0.06363 43 1PY 0.10043 0.02790 0.02205 -0.01402 0.10108 44 1PZ 0.11704 -0.09072 0.11241 -0.01401 -0.01504 45 18 O 1S 0.39410 0.49874 -0.10823 -0.10949 -0.21264 46 1PX 0.22872 0.20492 -0.02711 -0.02810 -0.02796 47 1PY 0.01134 0.02745 -0.02798 0.00667 -0.01511 48 1PZ -0.05399 -0.07617 0.00410 0.02952 0.01726 49 19 S 1S 0.52279 0.27345 0.01965 -0.04709 0.11108 50 1PX -0.08336 -0.28347 0.07711 0.04380 0.16388 51 1PY -0.10787 -0.00367 -0.14180 0.07032 -0.05672 52 1PZ 0.16692 0.05740 -0.05593 0.06089 -0.00881 53 1D 0 -0.02315 -0.02161 -0.00839 0.01754 -0.00100 54 1D+1 -0.01772 -0.03897 -0.00029 0.01641 0.01567 55 1D-1 0.00383 0.00043 -0.00072 0.00050 0.01262 56 1D+2 0.03956 0.04547 -0.02102 -0.00596 -0.02505 57 1D-2 -0.00321 0.01227 -0.02178 0.00747 -0.01319 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86732 -0.80180 -0.78428 -0.71282 1 1 C 1S 0.11754 -0.10161 0.10390 0.23485 0.22374 2 1PX 0.14659 0.18748 0.07802 0.05670 -0.16093 3 1PY 0.16507 0.12673 -0.14433 -0.24259 0.06190 4 1PZ -0.02590 -0.02688 -0.09037 -0.01010 0.07166 5 2 C 1S -0.12506 -0.10444 0.13839 0.22616 -0.20159 6 1PX -0.15788 0.24755 -0.08032 -0.08815 0.09501 7 1PY 0.01070 0.03847 0.12847 0.22696 0.13831 8 1PZ 0.05337 -0.05062 0.06759 0.05697 0.02936 9 3 H 1S -0.11344 -0.09689 -0.22191 -0.11567 0.07236 10 4 C 1S -0.27624 -0.22392 -0.27429 -0.11365 0.12895 11 1PX 0.08637 -0.05702 0.04150 0.16737 0.20640 12 1PY 0.04265 -0.05873 -0.09507 -0.10505 0.14119 13 1PZ -0.00695 0.11274 -0.21504 0.10615 -0.12223 14 5 C 1S 0.29291 -0.28837 -0.08173 -0.18996 -0.09892 15 1PX -0.07887 -0.10304 0.06619 0.00977 -0.18814 16 1PY -0.08112 -0.01621 0.10036 0.16941 -0.10949 17 1PZ 0.05281 0.04200 0.22060 -0.08888 0.13351 18 6 C 1S 0.24719 0.24719 0.21695 -0.10036 0.25158 19 1PX 0.04013 -0.11785 0.02929 -0.04021 0.01301 20 1PY -0.09006 0.10013 -0.04795 0.15609 -0.19327 21 1PZ -0.07415 0.19259 0.01227 0.11012 0.00836 22 7 C 1S -0.10882 0.31949 -0.17941 0.16335 -0.22778 23 1PX 0.03160 -0.02407 0.05199 0.03129 0.09248 24 1PY -0.16078 -0.17532 -0.23440 -0.00494 -0.12039 25 1PZ 0.02978 0.09922 -0.03056 0.06470 -0.08693 26 8 H 1S 0.14708 -0.13480 -0.11524 -0.16353 -0.03235 27 9 H 1S 0.12944 0.13170 0.12304 -0.08531 0.21846 28 10 H 1S -0.06134 0.17643 -0.14336 0.09827 -0.19440 29 11 C 1S 0.37967 0.24386 -0.05570 -0.21320 -0.22144 30 1PX -0.01252 0.06672 0.01647 -0.02790 -0.19168 31 1PY -0.01921 0.01917 -0.07778 -0.16708 -0.16832 32 1PZ 0.00501 -0.01475 -0.02983 0.00413 0.05570 33 12 H 1S 0.16298 0.15465 -0.01639 -0.12146 -0.21814 34 13 H 1S 0.16832 0.10824 -0.07540 -0.18217 -0.15602 35 14 C 1S -0.31431 0.27766 -0.15223 -0.18054 0.19338 36 1PX 0.02446 0.06893 -0.06546 -0.11186 0.22102 37 1PY -0.00470 0.03313 0.06315 0.10645 -0.00413 38 1PZ -0.00509 -0.01056 0.03669 0.04616 -0.04610 39 15 H 1S -0.13032 0.17287 -0.07888 -0.10117 0.18424 40 16 H 1S -0.13694 0.12196 -0.12037 -0.16580 0.14053 41 17 O 1S -0.02149 0.25510 -0.15848 0.17943 0.10790 42 1PX 0.11512 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1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.81740 52 1PZ 0.00000 1.03840 53 1D 0 0.00000 0.00000 0.04855 54 1D+1 0.00000 0.00000 0.00000 0.09434 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.02515 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.08315 57 1D-2 0.00000 0.11281 Gross orbital populations: 1 1 1 C 1S 1.08866 2 1PX 0.92465 3 1PY 0.94869 4 1PZ 0.94771 5 2 C 1S 1.11198 6 1PX 0.97875 7 1PY 0.97443 8 1PZ 0.98217 9 3 H 1S 0.81847 10 4 C 1S 1.13459 11 1PX 1.06559 12 1PY 1.11639 13 1PZ 1.10633 14 5 C 1S 1.09984 15 1PX 0.84788 16 1PY 1.01788 17 1PZ 0.87277 18 6 C 1S 1.12568 19 1PX 1.05465 20 1PY 1.05705 21 1PZ 1.03201 22 7 C 1S 1.11026 23 1PX 0.97518 24 1PY 0.95438 25 1PZ 1.02210 26 8 H 1S 0.85070 27 9 H 1S 0.83067 28 10 H 1S 0.84559 29 11 C 1S 1.12111 30 1PX 1.11304 31 1PY 1.07411 32 1PZ 1.07629 33 12 H 1S 0.83486 34 13 H 1S 0.83820 35 14 C 1S 1.12097 36 1PX 1.04353 37 1PY 1.14183 38 1PZ 1.01462 39 15 H 1S 0.84057 40 16 H 1S 0.84100 41 17 O 1S 1.87963 42 1PX 1.57610 43 1PY 1.55226 44 1PZ 1.56471 45 18 O 1S 1.88289 46 1PX 1.34890 47 1PY 1.68103 48 1PZ 1.74683 49 19 S 1S 1.85306 50 1PX 0.73957 51 1PY 0.81740 52 1PZ 1.03840 53 1D 0 0.04855 54 1D+1 0.09434 55 1D-1 0.02515 56 1D+2 0.08315 57 1D-2 0.11281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909711 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047330 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.818474 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422904 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838367 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269387 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.061925 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850704 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830674 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845592 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384563 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834861 13 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838203 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320957 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840575 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841003 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572702 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659643 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.812424 Mulliken charges: 1 1 C 0.090289 2 C -0.047330 3 H 0.181526 4 C -0.422904 5 C 0.161633 6 C -0.269387 7 C -0.061925 8 H 0.149296 9 H 0.169326 10 H 0.154408 11 C -0.384563 12 H 0.165139 13 H 0.161797 14 C -0.320957 15 H 0.159425 16 H 0.158997 17 O -0.572702 18 O -0.659643 19 S 1.187576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090289 2 C -0.047330 4 C -0.241378 5 C 0.310929 6 C -0.100061 7 C 0.092483 11 C -0.057626 14 C -0.002535 17 O -0.572702 18 O -0.659643 19 S 1.187576 APT charges: 1 1 C 0.227670 2 C -0.057567 3 H 0.174071 4 C -0.587501 5 C 0.368129 6 C -0.387829 7 C 0.005331 8 H 0.105449 9 H 0.204288 10 H 0.172496 11 C -0.514755 12 H 0.186281 13 H 0.210523 14 C -0.411441 15 H 0.174683 16 H 0.206550 17 O -0.777568 18 O -0.775146 19 S 1.476351 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.227670 2 C -0.057567 4 C -0.413430 5 C 0.473578 6 C -0.183541 7 C 0.177827 11 C -0.117951 14 C -0.030208 17 O -0.777568 18 O -0.775146 19 S 1.476351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6533 Y= 1.1138 Z= 0.5428 Tot= 3.8577 N-N= 3.512296630788D+02 E-N=-6.304291428580D+02 KE=-3.450297495162D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174874 -0.998985 2 O -1.113946 -0.984354 3 O -1.041024 -0.953526 4 O -1.010476 -0.991943 5 O -0.992838 -0.953105 6 O -0.904347 -0.877183 7 O -0.867321 -0.847378 8 O -0.801795 -0.733904 9 O -0.784284 -0.744356 10 O -0.712824 -0.711259 11 O -0.646208 -0.615927 12 O -0.640467 -0.560283 13 O -0.612958 -0.600405 14 O -0.600788 -0.537705 15 O -0.560659 -0.515089 16 O -0.549653 -0.451270 17 O -0.531214 -0.498745 18 O -0.525251 -0.499997 19 O -0.509951 -0.482533 20 O -0.484397 -0.402359 21 O -0.477743 -0.417420 22 O -0.474115 -0.393771 23 O -0.455958 -0.424278 24 O -0.436558 -0.416992 25 O -0.410836 -0.334152 26 O -0.400235 -0.294425 27 O -0.386309 -0.372411 28 O -0.366323 -0.359584 29 O -0.324337 -0.278150 30 V -0.011744 -0.278002 31 V -0.002841 -0.160280 32 V 0.013840 -0.209544 33 V 0.030738 -0.194133 34 V 0.046191 -0.141287 35 V 0.055602 -0.241855 36 V 0.111745 -0.209640 37 V 0.114564 -0.160954 38 V 0.126654 -0.216873 39 V 0.130977 -0.218791 40 V 0.135323 -0.214671 41 V 0.146384 -0.230440 42 V 0.184443 -0.243409 43 V 0.188384 -0.243605 44 V 0.194575 -0.179063 45 V 0.198124 -0.200186 46 V 0.202646 -0.148411 47 V 0.205004 -0.166142 48 V 0.205826 -0.227413 49 V 0.209021 -0.166718 50 V 0.211254 -0.218113 51 V 0.213836 -0.220550 52 V 0.215907 -0.261305 53 V 0.217650 -0.247154 54 V 0.226281 -0.246587 55 V 0.226842 -0.129144 56 V 0.231232 -0.117520 57 V 0.265792 -0.035420 Total kinetic energy from orbitals=-3.450297495161D+01 Exact polarizability: 118.142 -7.060 107.575 -5.894 8.017 57.163 Approx polarizability: 88.063 -8.805 85.157 -7.804 8.345 44.204 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 --- -0.3412 -0.1095 -0.0939 1.0063 1.6164 3.6701 Low frequencies --- 61.5576 114.7385 173.0807 Diagonal vibrational polarizability: 21.1110733 26.0322870 22.2815678 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.5573 114.7385 173.0807 Red. masses -- 3.9445 6.6748 5.4298 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3075 3.4203 5.5127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 2 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 3 1 -0.06 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 4 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.13 5 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 -0.01 -0.10 6 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 7 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 8 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 9 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 10 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 11 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 12 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 13 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 14 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 15 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 16 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 17 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 18 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 19 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 4 5 6 A A A Frequencies -- 217.1372 288.4896 300.4132 Red. masses -- 6.8154 8.0710 3.0509 Frc consts -- 0.1893 0.3958 0.1622 IR Inten -- 19.7654 10.7431 2.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.02 -0.11 0.03 0.00 -0.02 -0.01 2 6 -0.04 0.00 -0.07 0.18 -0.08 0.10 0.04 -0.01 0.02 3 1 0.05 0.02 0.10 0.08 -0.01 -0.03 -0.05 -0.03 -0.06 4 6 0.00 0.02 0.06 -0.03 -0.04 -0.03 -0.03 -0.03 -0.04 5 6 -0.07 0.04 -0.06 0.14 0.01 0.09 0.01 0.01 0.03 6 6 0.18 0.04 0.05 0.07 0.00 0.06 0.08 0.02 0.05 7 6 0.23 0.03 0.11 -0.08 -0.02 -0.02 0.06 0.02 0.03 8 1 -0.13 0.03 -0.10 0.01 0.00 0.02 -0.04 0.00 0.03 9 1 0.36 0.05 0.10 0.13 0.01 0.10 0.20 0.04 0.10 10 1 0.47 0.04 0.23 -0.22 -0.03 -0.08 0.15 0.06 0.07 11 6 0.06 -0.03 0.05 0.12 -0.19 -0.07 -0.19 0.11 0.08 12 1 0.06 -0.07 0.04 0.15 -0.35 0.01 -0.16 0.34 0.16 13 1 0.13 -0.03 0.12 0.20 -0.11 -0.26 -0.41 0.03 0.10 14 6 -0.03 -0.10 0.08 0.16 0.06 -0.11 -0.04 -0.25 -0.04 15 1 0.04 -0.17 0.15 0.06 0.15 -0.22 0.09 -0.42 -0.16 16 1 -0.09 -0.13 0.13 0.23 0.10 -0.16 -0.27 -0.33 0.01 17 8 -0.13 0.05 0.05 0.23 0.23 0.03 0.12 0.09 -0.07 18 8 -0.11 -0.29 -0.34 -0.29 0.11 -0.15 -0.01 0.05 0.02 19 16 -0.03 0.13 0.05 -0.20 -0.03 0.06 -0.02 -0.01 -0.03 7 8 9 A A A Frequencies -- 349.1067 362.3164 394.3911 Red. masses -- 3.9258 4.6343 2.7057 Frc consts -- 0.2819 0.3584 0.2480 IR Inten -- 8.4104 12.1846 5.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.03 0.10 0.16 0.03 -0.06 0.11 0.10 2 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 3 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 4 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 5 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 6 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 7 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 8 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 9 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 10 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 11 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 12 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 13 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 14 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 15 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 16 1 0.03 0.17 -0.01 -0.29 -0.19 0.01 -0.37 -0.13 -0.05 17 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 18 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 19 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 10 11 12 A A A Frequencies -- 445.7801 470.3956 529.7875 Red. masses -- 3.3137 3.8540 3.1589 Frc consts -- 0.3880 0.5024 0.5224 IR Inten -- 15.1284 4.3099 20.8608 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 2 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.12 3 1 -0.02 -0.03 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 4 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 5 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 6 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 7 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 8 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 9 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 10 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.01 -0.01 12 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 13 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 14 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 15 1 0.06 0.01 0.22 0.18 -0.08 0.47 0.15 -0.06 0.02 16 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 17 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 18 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 19 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 13 14 15 A A A Frequencies -- 560.0197 609.5338 615.3969 Red. masses -- 2.6960 2.2235 1.5996 Frc consts -- 0.4982 0.4867 0.3569 IR Inten -- 8.0729 10.7206 7.2985 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.03 0.05 0.02 -0.03 -0.01 0.02 -0.10 2 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 -0.03 0.02 -0.10 3 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 0.02 -0.06 0.00 4 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 0.01 -0.06 -0.01 5 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 -0.03 0.04 0.03 6 6 0.07 -0.03 0.10 0.00 0.02 0.07 -0.03 -0.03 0.06 7 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 -0.02 -0.02 0.04 8 1 -0.19 -0.08 0.00 0.00 0.07 0.11 -0.07 0.03 0.02 9 1 0.32 0.04 0.26 0.22 -0.02 0.06 -0.07 -0.05 0.01 10 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 -0.09 0.02 0.00 11 6 0.05 0.11 -0.01 0.05 0.04 -0.01 0.02 0.01 0.00 12 1 -0.10 0.37 -0.36 0.23 0.00 0.44 0.17 -0.03 0.39 13 1 0.00 0.01 0.34 -0.14 0.09 -0.45 -0.11 0.05 -0.29 14 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 0.01 0.01 15 1 -0.18 0.19 0.17 -0.05 0.07 -0.39 0.15 -0.08 0.60 16 1 0.08 0.13 -0.07 0.15 -0.06 0.38 -0.11 0.10 -0.48 17 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 0.09 0.03 18 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 19 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 -0.04 0.00 16 17 18 A A A Frequencies -- 629.5590 699.6532 752.8442 Red. masses -- 2.6747 3.4304 4.6447 Frc consts -- 0.6246 0.9894 1.5510 IR Inten -- 58.2396 41.9225 4.2645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.01 -0.02 0.02 0.12 -0.04 0.34 2 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.11 -0.11 0.07 -0.35 3 1 0.02 0.06 0.02 0.25 0.12 0.34 -0.19 -0.05 -0.26 4 6 0.04 0.06 0.08 0.13 0.15 0.23 -0.06 -0.07 -0.15 5 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 0.02 -0.03 0.02 6 6 0.04 0.03 -0.06 0.06 0.02 -0.02 -0.05 -0.03 0.02 7 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 -0.05 8 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 0.05 -0.05 0.11 9 1 0.02 0.02 -0.07 -0.27 0.01 -0.08 -0.09 0.00 0.06 10 1 -0.11 -0.09 -0.04 -0.31 -0.21 -0.08 0.31 0.19 0.05 11 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 12 1 0.10 -0.02 0.32 0.12 0.04 0.37 -0.03 -0.07 -0.06 13 1 -0.19 0.02 -0.32 -0.24 0.02 -0.33 -0.10 0.07 -0.41 14 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.03 15 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 -0.02 0.00 0.01 16 1 0.17 -0.06 0.47 0.03 0.01 0.05 0.09 -0.07 0.45 17 8 -0.12 0.19 0.08 0.09 -0.09 0.00 0.08 0.03 0.07 18 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 -0.01 0.00 0.00 19 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 0.01 0.02 0.03 19 20 21 A A A Frequencies -- 819.6176 841.0614 860.3271 Red. masses -- 2.2652 3.9933 1.9101 Frc consts -- 0.8965 1.6643 0.8330 IR Inten -- 11.2949 4.8906 7.3907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 2 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 3 1 -0.07 0.07 0.22 0.04 0.11 0.09 0.34 0.06 0.12 4 6 -0.06 0.13 0.10 0.04 0.14 0.01 0.09 0.03 0.02 5 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 6 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 7 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 8 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 9 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 10 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 11 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 12 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 13 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 14 6 0.12 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 15 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 16 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 17 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 22 23 24 A A A Frequencies -- 930.0718 947.7927 965.3969 Red. masses -- 1.7850 1.5816 1.5881 Frc consts -- 0.9098 0.8371 0.8720 IR Inten -- 7.7142 4.3663 1.9625 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 2 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 3 1 -0.12 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 4 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 6 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 7 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 8 1 0.13 0.16 0.07 -0.08 -0.05 -0.02 -0.02 -0.02 -0.01 9 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 10 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 13 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 14 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 15 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 16 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 17 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1027.0297 1030.2929 1041.7734 Red. masses -- 3.5231 1.3594 1.3569 Frc consts -- 2.1895 0.8502 0.8677 IR Inten -- 105.5257 34.8458 108.1918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 2 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 3 1 -0.17 -0.07 -0.11 0.06 -0.02 0.10 0.03 -0.02 0.08 4 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 6 6 -0.07 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 7 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.05 -0.03 0.11 9 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 10 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 12 1 -0.01 0.10 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 13 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 14 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 15 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 16 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 17 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4018 1076.8046 1086.2608 Red. masses -- 1.7487 4.2168 1.6133 Frc consts -- 1.1783 2.8808 1.1216 IR Inten -- 36.6863 179.6756 54.6241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.03 0.04 -0.01 0.02 0.03 2 6 0.00 -0.02 0.01 0.02 0.03 0.00 0.01 0.03 0.00 3 1 -0.04 -0.21 0.37 0.23 -0.21 0.65 0.27 -0.21 0.75 4 6 -0.03 -0.08 0.00 -0.06 -0.07 -0.02 -0.06 -0.05 -0.02 5 6 -0.03 0.05 0.14 0.00 -0.04 -0.06 -0.01 -0.01 -0.07 6 6 0.03 0.07 -0.13 -0.01 0.03 0.03 -0.02 0.03 0.03 7 6 0.05 0.00 -0.09 0.03 0.03 -0.02 0.02 0.03 -0.01 8 1 -0.24 -0.19 0.70 0.15 0.01 -0.04 0.00 0.06 -0.26 9 1 0.03 0.11 -0.05 -0.17 0.18 0.22 -0.14 0.15 0.19 10 1 0.05 -0.33 0.00 -0.09 0.20 -0.11 -0.07 0.27 -0.12 11 6 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.02 -0.01 -0.02 12 1 0.03 0.01 0.05 0.05 0.19 0.05 0.03 0.10 0.04 13 1 0.02 -0.01 0.06 -0.10 -0.08 0.11 -0.05 -0.05 0.08 14 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 15 1 0.07 -0.05 0.10 -0.06 0.05 0.02 -0.05 0.05 -0.01 16 1 -0.05 -0.03 0.10 0.13 0.02 -0.01 0.09 0.02 -0.02 17 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 18 8 -0.01 0.00 0.00 0.34 0.04 -0.11 -0.12 -0.01 0.04 19 16 0.01 0.00 0.00 -0.17 -0.02 0.05 0.06 -0.01 -0.02 31 32 33 A A A Frequencies -- 1115.4413 1146.5887 1192.2670 Red. masses -- 1.7668 1.1701 1.2253 Frc consts -- 1.2952 0.9063 1.0262 IR Inten -- 89.0313 1.9869 3.3246 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 2 6 -0.02 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 -0.04 0.01 3 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 4 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 5 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 6 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 7 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.08 -0.05 0.16 -0.26 -0.17 0.24 0.85 0.11 0.36 9 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 10 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.13 -0.04 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 12 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 13 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 15 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 16 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 17 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.1594 1229.8696 1262.9787 Red. masses -- 1.9653 2.0846 1.8195 Frc consts -- 1.6623 1.8577 1.7100 IR Inten -- 21.0180 7.9793 42.5780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 2 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 3 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 4 6 0.05 -0.02 -0.02 0.04 -0.03 -0.02 -0.13 -0.11 0.16 5 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 6 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 7 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 8 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 9 1 -0.08 0.03 0.05 0.22 -0.27 -0.51 0.00 0.02 -0.01 10 1 -0.01 0.04 -0.01 0.00 0.06 -0.02 -0.02 0.53 -0.22 11 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 12 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 13 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 14 6 0.01 -0.07 -0.02 0.02 -0.02 -0.01 0.01 0.02 0.00 15 1 -0.10 0.11 0.04 0.07 -0.05 0.00 0.04 -0.04 -0.01 16 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 17 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 18 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1311.2568 1313.5722 1330.6903 Red. masses -- 2.1561 2.4649 1.2079 Frc consts -- 2.1842 2.5059 1.2602 IR Inten -- 13.5430 7.8257 18.6683 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 2 6 0.04 0.08 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 3 1 -0.16 0.00 0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 4 6 -0.03 0.10 -0.02 -0.10 -0.04 0.10 0.05 0.02 -0.04 5 6 -0.05 -0.01 0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 6 6 0.07 -0.03 -0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 7 6 -0.02 -0.13 0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 8 1 -0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 9 1 -0.19 0.28 0.34 0.15 -0.26 -0.33 -0.01 0.02 0.02 10 1 -0.07 0.62 -0.14 0.01 -0.14 0.01 0.00 -0.04 0.02 11 6 -0.02 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 1 -0.02 -0.29 -0.04 0.00 -0.25 -0.02 -0.01 0.57 0.08 13 1 -0.09 -0.04 0.04 0.02 0.00 0.00 0.46 0.17 -0.16 14 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 15 1 -0.17 0.21 0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 16 1 -0.17 -0.05 0.03 -0.34 -0.12 0.07 -0.39 -0.16 0.08 17 8 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1613 1734.2080 1790.7690 Red. masses -- 1.4339 8.5846 9.7858 Frc consts -- 1.5401 15.2115 18.4895 IR Inten -- 48.5298 12.6065 9.0901 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 -0.04 0.00 -0.02 0.00 0.37 0.53 -0.08 2 6 -0.01 0.11 0.02 0.01 0.01 0.00 -0.23 0.00 0.07 3 1 -0.16 -0.06 0.07 0.07 0.08 -0.22 0.10 0.04 -0.05 4 6 -0.01 0.03 0.00 -0.01 0.05 0.01 -0.05 -0.02 0.02 5 6 0.01 -0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.17 0.52 0.21 0.00 0.01 0.00 7 6 0.00 0.00 0.01 0.15 -0.55 -0.12 -0.01 -0.02 0.00 8 1 -0.15 -0.06 0.04 0.07 0.09 -0.19 -0.02 -0.03 -0.01 9 1 0.00 -0.01 0.00 0.05 0.22 -0.22 0.00 0.01 -0.01 10 1 -0.01 0.04 -0.01 0.11 -0.02 -0.30 0.00 0.02 0.00 11 6 -0.05 -0.04 0.01 0.00 0.01 0.00 -0.29 -0.43 0.06 12 1 -0.02 0.37 0.06 0.00 -0.01 0.00 -0.26 0.01 0.10 13 1 0.47 0.17 -0.16 0.00 0.01 0.00 0.10 -0.25 -0.08 14 6 -0.07 0.00 0.02 -0.01 0.00 0.00 0.20 -0.04 -0.06 15 1 0.23 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 16 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1805.0092 2706.3324 2719.9876 Red. masses -- 9.9158 1.0677 1.0706 Frc consts -- 19.0343 4.6075 4.6666 IR Inten -- 0.7644 56.4949 41.5142 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 4 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 5 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 9 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 10 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 11 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 13 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 14 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 16 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7825 2728.9593 2756.3933 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7974 4.8030 IR Inten -- 86.0944 70.8380 107.5475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 4 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 8 1 -0.02 0.09 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 10 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 11 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 12 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 13 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 14 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.56 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 16 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.2898 2781.2532 2789.7625 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8984 4.8099 4.8372 IR Inten -- 153.5636 176.3172 145.2523 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 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 9 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 10 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 12 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 13 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 14 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 15 1 0.06 0.05 -0.01 -0.45 -0.40 0.05 0.24 0.21 -0.03 16 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.770001841.457282088.93356 X 0.99940 0.01032 -0.03311 Y -0.01007 0.99992 0.00784 Z 0.03319 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04704 0.04146 Rotational constants (GHZ): 1.66524 0.98006 0.86395 Zero-point vibrational energy 353082.4 (Joules/Mol) 84.38871 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.57 165.08 249.02 312.41 415.07 (Kelvin) 432.23 502.29 521.29 567.44 641.38 676.79 762.25 805.74 876.98 885.42 905.79 1006.64 1083.17 1179.25 1210.10 1237.82 1338.16 1363.66 1388.99 1477.66 1482.36 1498.88 1538.63 1549.28 1562.89 1604.87 1649.68 1715.40 1723.88 1769.51 1817.14 1886.60 1889.94 1914.56 1942.58 2495.14 2576.51 2597.00 3893.80 3913.45 3918.91 3926.36 3965.83 3990.14 4001.60 4013.84 Zero-point correction= 0.134482 (Hartree/Particle) Thermal correction to Energy= 0.144076 Thermal correction to Enthalpy= 0.145020 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100394 Sum of electronic and thermal Energies= 0.109988 Sum of electronic and thermal Enthalpies= 0.110933 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.409 37.982 95.391 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.021 24.314 Vibration 1 0.597 1.973 4.407 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.434 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138908D-45 -45.857273 -105.590274 Total V=0 0.100002D+17 16.000009 36.841381 Vib (Bot) 0.222001D-59 -59.653645 -137.357595 Vib (Bot) 1 0.335403D+01 0.525567 1.210162 Vib (Bot) 2 0.178320D+01 0.251199 0.578408 Vib (Bot) 3 0.116317D+01 0.065642 0.151146 Vib (Bot) 4 0.912049D+00 -0.039982 -0.092061 Vib (Bot) 5 0.663423D+00 -0.178210 -0.410343 Vib (Bot) 6 0.632903D+00 -0.198663 -0.457437 Vib (Bot) 7 0.528797D+00 -0.276711 -0.637151 Vib (Bot) 8 0.505104D+00 -0.296619 -0.682991 Vib (Bot) 9 0.453776D+00 -0.343159 -0.790152 Vib (Bot) 10 0.386005D+00 -0.413407 -0.951906 Vib (Bot) 11 0.358460D+00 -0.445559 -1.025938 Vib (Bot) 12 0.301934D+00 -0.520089 -1.197548 Vib (Bot) 13 0.277525D+00 -0.556698 -1.281844 Vib (Bot) 14 0.242569D+00 -0.615165 -1.416470 Vib (Bot) 15 0.238790D+00 -0.621984 -1.432171 Vib (V=0) 0.159822D+03 2.203636 5.074060 Vib (V=0) 1 0.389109D+01 0.590071 1.358690 Vib (V=0) 2 0.235197D+01 0.371432 0.855253 Vib (V=0) 3 0.176608D+01 0.247010 0.568762 Vib (V=0) 4 0.154011D+01 0.187552 0.431855 Vib (V=0) 5 0.133074D+01 0.124093 0.285735 Vib (V=0) 6 0.130658D+01 0.116135 0.267411 Vib (V=0) 7 0.122775D+01 0.089111 0.205187 Vib (V=0) 8 0.121072D+01 0.083045 0.191219 Vib (V=0) 9 0.117521D+01 0.070117 0.161449 Vib (V=0) 10 0.113166D+01 0.053718 0.123689 Vib (V=0) 11 0.111522D+01 0.047360 0.109050 Vib (V=0) 12 0.108409D+01 0.035066 0.080743 Vib (V=0) 13 0.107186D+01 0.030137 0.069392 Vib (V=0) 14 0.105573D+01 0.023554 0.054236 Vib (V=0) 15 0.105409D+01 0.022880 0.052682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730900D+06 5.863858 13.502032 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042351 -0.000013656 0.000014663 2 6 0.000058158 -0.000050066 -0.000040038 3 1 0.000014696 -0.000001460 0.000000123 4 6 -0.000023229 0.000004320 -0.000000462 5 6 -0.000135165 0.000181773 -0.000007888 6 6 0.000080456 -0.000033215 0.000121985 7 6 -0.000067920 -0.000026834 -0.000034347 8 1 0.000003013 0.000009124 -0.000012739 9 1 0.000001144 0.000025191 -0.000013465 10 1 0.000006152 -0.000019480 0.000004265 11 6 0.000017967 0.000006565 -0.000013614 12 1 -0.000004660 0.000000372 0.000002979 13 1 0.000000944 0.000001950 0.000001162 14 6 -0.000004900 -0.000025543 0.000002249 15 1 0.000000747 -0.000004141 0.000000357 16 1 0.000001905 0.000004611 -0.000001508 17 8 0.000057894 -0.000091965 -0.000069590 18 8 -0.000000412 -0.000007945 -0.000004619 19 16 0.000035559 0.000040400 0.000050488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181773 RMS 0.000045075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090246 RMS 0.000021786 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03438 0.03846 0.04408 0.04495 0.04932 Eigenvalues --- 0.05569 0.05670 0.08159 0.08478 0.08557 Eigenvalues --- 0.08654 0.09530 0.09725 0.09957 0.10556 Eigenvalues --- 0.10639 0.10683 0.13681 0.14406 0.14871 Eigenvalues --- 0.15878 0.16373 0.19902 0.25075 0.25899 Eigenvalues --- 0.26170 0.26821 0.26904 0.27138 0.27820 Eigenvalues --- 0.28044 0.28214 0.30530 0.32659 0.34452 Eigenvalues --- 0.36092 0.43415 0.48658 0.64697 0.77175 Eigenvalues --- 0.78158 Angle between quadratic step and forces= 59.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032722 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80699 0.00000 0.00000 -0.00007 -0.00007 2.80692 R2 2.84727 0.00002 0.00000 0.00001 0.00001 2.84728 R3 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R4 2.89176 -0.00009 0.00000 -0.00041 -0.00041 2.89135 R5 2.51876 0.00001 0.00000 0.00004 0.00004 2.51880 R6 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 R7 2.82292 0.00001 0.00000 0.00006 0.00006 2.82298 R8 3.55418 0.00004 0.00000 0.00026 0.00026 3.55444 R9 2.84951 -0.00008 0.00000 -0.00015 -0.00015 2.84936 R10 2.09376 -0.00001 0.00000 0.00006 0.00006 2.09383 R11 2.73378 -0.00001 0.00000 -0.00005 -0.00005 2.73373 R12 2.53826 -0.00005 0.00000 -0.00002 -0.00002 2.53823 R13 2.04081 -0.00001 0.00000 -0.00004 -0.00004 2.04077 R14 2.04813 -0.00001 0.00000 -0.00002 -0.00002 2.04811 R15 2.04231 0.00001 0.00000 0.00002 0.00002 2.04233 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R18 2.04360 -0.00001 0.00000 -0.00001 -0.00001 2.04359 R19 3.20640 0.00002 0.00000 0.00031 0.00031 3.20672 R20 2.75194 0.00000 0.00000 0.00000 0.00000 2.75194 A1 1.96596 -0.00002 0.00000 -0.00018 -0.00018 1.96578 A2 2.17875 0.00003 0.00000 0.00023 0.00023 2.17898 A3 2.13840 -0.00002 0.00000 -0.00005 -0.00005 2.13835 A4 1.95355 0.00000 0.00000 0.00010 0.00010 1.95365 A5 2.19286 0.00003 0.00000 0.00010 0.00010 2.19296 A6 2.13675 -0.00003 0.00000 -0.00020 -0.00020 2.13655 A7 1.98290 0.00000 0.00000 0.00015 0.00015 1.98305 A8 1.94063 -0.00001 0.00000 0.00001 0.00001 1.94064 A9 1.79834 0.00004 0.00000 0.00004 0.00004 1.79838 A10 1.97866 0.00001 0.00000 -0.00006 -0.00006 1.97860 A11 1.92674 -0.00001 0.00000 -0.00021 -0.00021 1.92654 A12 1.82074 -0.00002 0.00000 0.00005 0.00005 1.82079 A13 1.89128 0.00003 0.00000 0.00036 0.00036 1.89165 A14 1.99810 -0.00001 0.00000 -0.00016 -0.00016 1.99794 A15 1.85160 0.00006 0.00000 0.00096 0.00096 1.85256 A16 2.00677 -0.00002 0.00000 -0.00022 -0.00022 2.00654 A17 1.90315 -0.00004 0.00000 -0.00080 -0.00080 1.90235 A18 1.80299 -0.00001 0.00000 -0.00012 -0.00012 1.80287 A19 2.00920 0.00002 0.00000 -0.00011 -0.00011 2.00909 A20 2.07868 0.00002 0.00000 0.00034 0.00034 2.07902 A21 2.19489 -0.00003 0.00000 -0.00021 -0.00021 2.19467 A22 2.02702 -0.00001 0.00000 -0.00003 -0.00003 2.02699 A23 2.06969 0.00002 0.00000 0.00014 0.00014 2.06983 A24 2.18581 -0.00001 0.00000 -0.00013 -0.00013 2.18568 A25 2.15426 0.00000 0.00000 0.00000 0.00000 2.15426 A26 2.15884 0.00000 0.00000 0.00000 0.00000 2.15884 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15695 0.00000 0.00000 0.00001 0.00001 2.15696 A29 2.15403 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 2.04378 0.00001 0.00000 -0.00024 -0.00024 2.04353 A32 1.68749 -0.00004 0.00000 0.00000 0.00000 1.68749 A33 1.86131 -0.00001 0.00000 0.00000 0.00000 1.86131 A34 1.94769 0.00000 0.00000 -0.00033 -0.00033 1.94737 D1 0.10888 0.00000 0.00000 -0.00010 -0.00010 0.10879 D2 -3.02507 0.00000 0.00000 0.00013 0.00013 -3.02493 D3 -3.02019 0.00000 0.00000 -0.00015 -0.00015 -3.02035 D4 0.12904 0.00000 0.00000 0.00008 0.00008 0.12912 D5 3.04610 -0.00001 0.00000 0.00018 0.00018 3.04627 D6 0.78892 -0.00001 0.00000 0.00012 0.00012 0.78904 D7 -1.15237 0.00000 0.00000 0.00003 0.00003 -1.15233 D8 -0.10768 0.00000 0.00000 0.00023 0.00023 -0.10745 D9 -2.36485 -0.00001 0.00000 0.00017 0.00017 -2.36468 D10 1.97704 0.00001 0.00000 0.00009 0.00009 1.97713 D11 -0.00197 0.00000 0.00000 0.00004 0.00004 -0.00194 D12 -3.13568 0.00000 0.00000 -0.00002 -0.00002 -3.13570 D13 -3.12987 0.00000 0.00000 -0.00002 -0.00002 -3.12989 D14 0.01961 0.00000 0.00000 -0.00008 -0.00008 0.01953 D15 -0.94725 -0.00001 0.00000 0.00014 0.00014 -0.94712 D16 3.07057 0.00001 0.00000 0.00025 0.00025 3.07082 D17 1.09426 -0.00001 0.00000 -0.00012 -0.00012 1.09414 D18 2.18698 -0.00001 0.00000 -0.00009 -0.00009 2.18690 D19 -0.07838 0.00001 0.00000 0.00003 0.00003 -0.07835 D20 -2.05469 -0.00001 0.00000 -0.00034 -0.00034 -2.05503 D21 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D22 -3.13969 0.00000 0.00000 -0.00004 -0.00004 -3.13974 D23 -3.13209 0.00000 0.00000 0.00022 0.00022 -3.13187 D24 0.01029 0.00000 0.00000 0.00021 0.00021 0.01050 D25 -0.88412 -0.00001 0.00000 -0.00047 -0.00047 -0.88459 D26 2.29472 0.00000 0.00000 0.00019 0.00019 2.29491 D27 3.13964 -0.00001 0.00000 -0.00063 -0.00063 3.13901 D28 0.03530 0.00000 0.00000 0.00002 0.00002 0.03532 D29 1.04283 0.00001 0.00000 -0.00039 -0.00039 1.04244 D30 -2.06152 0.00003 0.00000 0.00027 0.00027 -2.06125 D31 1.02006 -0.00001 0.00000 0.00085 0.00085 1.02091 D32 3.02630 -0.00002 0.00000 0.00050 0.00050 3.02680 D33 -3.13995 0.00001 0.00000 0.00095 0.00095 -3.13899 D34 -1.13371 0.00000 0.00000 0.00060 0.00060 -1.13311 D35 -1.00860 0.00000 0.00000 0.00080 0.00081 -1.00780 D36 0.99764 -0.00001 0.00000 0.00045 0.00045 0.99809 D37 0.91373 0.00000 0.00000 -0.00054 -0.00054 0.91319 D38 -2.25697 0.00002 0.00000 -0.00015 -0.00015 -2.25712 D39 -3.10891 -0.00001 0.00000 -0.00063 -0.00063 -3.10953 D40 0.00358 0.00002 0.00000 -0.00023 -0.00023 0.00335 D41 -1.09434 -0.00006 0.00000 -0.00145 -0.00145 -1.09579 D42 2.01814 -0.00004 0.00000 -0.00106 -0.00106 2.01709 D43 -1.11055 0.00001 0.00000 0.00139 0.00139 -1.10916 D44 0.92299 0.00005 0.00000 0.00193 0.00193 0.92492 D45 3.06502 0.00000 0.00000 0.00120 0.00120 3.06622 D46 0.00098 0.00003 0.00000 0.00069 0.00069 0.00167 D47 3.10253 0.00002 0.00000 0.00000 0.00000 3.10252 D48 -3.10927 0.00000 0.00000 0.00026 0.00026 -3.10901 D49 -0.00772 -0.00001 0.00000 -0.00044 -0.00044 -0.00817 D50 0.06986 -0.00003 0.00000 -0.00158 -0.00158 0.06827 D51 -1.86554 0.00000 0.00000 -0.00149 -0.00149 -1.86703 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-2.763778D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5067 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3359 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5303 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.3329 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1046 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4938 -DE/DX = 0.0 ! ! R8 R(4,19) 1.8808 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5079 -DE/DX = -0.0001 ! ! R10 R(5,8) 1.108 -DE/DX = 0.0 ! ! R11 R(5,17) 1.4467 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3432 -DE/DX = -0.0001 ! ! R13 R(6,9) 1.0799 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0798 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,19) 1.6968 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.6414 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.8334 -DE/DX = 0.0 ! ! A3 A(4,1,11) 122.5212 -DE/DX = 0.0 ! ! A4 A(1,2,5) 111.93 -DE/DX = 0.0 ! ! A5 A(1,2,14) 125.6416 -DE/DX = 0.0 ! ! A6 A(5,2,14) 122.4269 -DE/DX = 0.0 ! ! A7 A(1,4,3) 113.6117 -DE/DX = 0.0 ! ! A8 A(1,4,7) 111.1897 -DE/DX = 0.0 ! ! A9 A(1,4,19) 103.0374 -DE/DX = 0.0 ! ! A10 A(3,4,7) 113.3686 -DE/DX = 0.0 ! ! A11 A(3,4,19) 110.3942 -DE/DX = 0.0 ! ! A12 A(7,4,19) 104.3208 -DE/DX = 0.0 ! ! A13 A(2,5,6) 108.3625 -DE/DX = 0.0 ! ! A14 A(2,5,8) 114.4828 -DE/DX = 0.0 ! ! A15 A(2,5,17) 106.0891 -DE/DX = 0.0001 ! ! A16 A(6,5,8) 114.9792 -DE/DX = 0.0 ! ! A17 A(6,5,17) 109.0423 -DE/DX = 0.0 ! ! A18 A(8,5,17) 103.3035 -DE/DX = 0.0 ! ! A19 A(5,6,7) 115.1189 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.0997 -DE/DX = 0.0 ! ! A21 A(7,6,9) 125.7577 -DE/DX = 0.0 ! ! A22 A(4,7,6) 116.1397 -DE/DX = 0.0 ! ! A23 A(4,7,10) 118.5844 -DE/DX = 0.0 ! ! A24 A(6,7,10) 125.2375 -DE/DX = 0.0 ! ! A25 A(1,11,12) 123.43 -DE/DX = 0.0 ! ! A26 A(1,11,13) 123.6924 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.8763 -DE/DX = 0.0 ! ! A28 A(2,14,15) 123.5842 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.4169 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9988 -DE/DX = 0.0 ! ! A31 A(5,17,19) 117.0998 -DE/DX = 0.0 ! ! A32 A(4,19,17) 96.686 -DE/DX = 0.0 ! ! A33 A(4,19,18) 106.6452 -DE/DX = 0.0 ! ! A34 A(17,19,18) 111.5947 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 6.2386 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -173.3236 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) -173.0444 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 7.3934 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 174.5284 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 45.2019 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) -66.0257 -DE/DX = 0.0 ! ! D8 D(11,1,4,3) -6.1696 -DE/DX = 0.0 ! ! D9 D(11,1,4,7) -135.4961 -DE/DX = 0.0 ! ! D10 D(11,1,4,19) 113.2763 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -0.1131 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -179.6613 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -179.3282 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 1.1236 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -54.2736 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) 175.9306 -DE/DX = 0.0 ! ! D17 D(1,2,5,17) 62.6963 -DE/DX = 0.0 ! ! D18 D(14,2,5,6) 125.3049 -DE/DX = 0.0 ! ! D19 D(14,2,5,8) -4.4909 -DE/DX = 0.0 ! ! D20 D(14,2,5,17) -117.7252 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) 0.0633 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) -179.8913 -DE/DX = 0.0 ! ! D23 D(5,2,14,15) -179.4556 -DE/DX = 0.0 ! ! D24 D(5,2,14,16) 0.5899 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) -50.6565 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) 131.4776 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) 179.8883 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 2.0224 -DE/DX = 0.0 ! ! D29 D(19,4,7,6) 59.7495 -DE/DX = 0.0 ! ! D30 D(19,4,7,10) -118.1164 -DE/DX = 0.0 ! ! D31 D(1,4,19,17) 58.4451 -DE/DX = 0.0 ! ! D32 D(1,4,19,18) 173.3941 -DE/DX = 0.0 ! ! D33 D(3,4,19,17) -179.9057 -DE/DX = 0.0 ! ! D34 D(3,4,19,18) -64.9567 -DE/DX = 0.0 ! ! D35 D(7,4,19,17) -57.7886 -DE/DX = 0.0 ! ! D36 D(7,4,19,18) 57.1605 -DE/DX = 0.0 ! ! D37 D(2,5,6,7) 52.3529 -DE/DX = 0.0 ! ! D38 D(2,5,6,9) -129.3149 -DE/DX = 0.0 ! ! D39 D(8,5,6,7) -178.1271 -DE/DX = 0.0 ! ! D40 D(8,5,6,9) 0.2051 -DE/DX = 0.0 ! ! D41 D(17,5,6,7) -62.7011 -DE/DX = -0.0001 ! ! D42 D(17,5,6,9) 115.6312 -DE/DX = 0.0 ! ! D43 D(2,5,17,19) -63.6298 -DE/DX = 0.0 ! ! D44 D(6,5,17,19) 52.8834 -DE/DX = 0.0001 ! ! D45 D(8,5,17,19) 175.6125 -DE/DX = 0.0 ! ! D46 D(5,6,7,4) 0.0561 -DE/DX = 0.0 ! ! D47 D(5,6,7,10) 177.7616 -DE/DX = 0.0 ! ! D48 D(9,6,7,4) -178.1481 -DE/DX = 0.0 ! ! D49 D(9,6,7,10) -0.4426 -DE/DX = 0.0 ! ! D50 D(5,17,19,4) 4.0026 -DE/DX = 0.0 ! ! 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THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:57:15 2018.