Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4868. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\Optimise-produc ts-exo or endo.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 -3.16874 0.45567 -0.0867 C -2.06036 1.28433 0.09784 C -0.77948 0.73135 0.22347 C -0.60529 -0.66516 0.16342 C -1.72478 -1.48991 -0.04092 C -2.99796 -0.93133 -0.16237 H -4.1635 0.88808 -0.17712 H -2.19291 2.36482 0.14206 H -1.60133 -2.56978 -0.09694 H -3.8616 -1.57733 -0.31514 S 2.08733 -0.325 -0.47288 O 1.41832 1.21117 -0.57984 O 3.15783 -0.32533 0.5272 C 0.73775 -1.26613 0.3535 H 0.96947 -1.33963 1.43957 H 0.79005 -2.3071 -0.01636 C 0.42655 1.61471 0.37234 H 0.85326 1.58231 1.39317 H 0.23397 2.67069 0.09459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6789 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.465 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.8412 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4329 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1129 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.106 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1069 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9004 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0484 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0504 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2297 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8291 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9412 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0416 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.7183 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 119.2022 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3065 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.5361 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1326 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2948 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9599 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7435 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2169 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9059 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8771 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.5648 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 101.7828 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 103.2445 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 119.4165 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 113.5149 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 109.8925 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.4098 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 108.611 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 107.2387 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.7349 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 108.917 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 112.5596 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 113.3129 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 109.7419 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 102.8253 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 109.0183 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7595 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.112 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5798 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.5487 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6253 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.461 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.714 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1997 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0224 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.7636 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.849 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.1077 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8422 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -177.3515 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -176.9333 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8731 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -129.6451 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 108.4151 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -15.8669 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 48.1148 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -73.8249 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 161.8931 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9781 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.5177 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.223 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.2813 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -40.5954 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 81.2464 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -162.535 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 141.2259 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -96.9323 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 19.2863 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2488 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6649 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7542 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1596 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,17) -82.1378 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.6772 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 23.8492 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -98.7035 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 148.6221 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,4) 137.4602 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 14.9076 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) -97.7669 calculate D2E/DX2 analytically ! ! D45 D(11,12,17,3) -63.2393 calculate D2E/DX2 analytically ! ! D46 D(11,12,17,18) 60.3931 calculate D2E/DX2 analytically ! ! D47 D(11,12,17,19) 176.2917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168739 0.455667 -0.086701 2 6 0 -2.060361 1.284332 0.097839 3 6 0 -0.779483 0.731348 0.223465 4 6 0 -0.605288 -0.665160 0.163417 5 6 0 -1.724782 -1.489908 -0.040920 6 6 0 -2.997956 -0.931333 -0.162367 7 1 0 -4.163497 0.888083 -0.177120 8 1 0 -2.192909 2.364824 0.142062 9 1 0 -1.601334 -2.569781 -0.096935 10 1 0 -3.861595 -1.577332 -0.315142 11 16 0 2.087329 -0.325000 -0.472881 12 8 0 1.418316 1.211174 -0.579840 13 8 0 3.157829 -0.325329 0.527196 14 6 0 0.737754 -1.266128 0.353500 15 1 0 0.969468 -1.339628 1.439567 16 1 0 0.790050 -2.307098 -0.016363 17 6 0 0.426548 1.614712 0.372338 18 1 0 0.853261 1.582305 1.393171 19 1 0 0.233969 2.670689 0.094589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396153 0.000000 3 C 2.425025 1.400793 0.000000 4 C 2.808931 2.433528 1.408611 0.000000 5 C 2.423297 2.797905 2.428470 1.405429 0.000000 6 C 1.399522 2.419910 2.799106 2.429371 1.395610 7 H 1.088440 2.157730 3.411244 3.897356 3.408918 8 H 2.156260 1.089490 2.161630 3.420789 3.887362 9 H 3.407374 3.886236 3.416950 2.165057 1.088349 10 H 2.159935 3.406482 3.888382 3.415349 2.156110 11 S 5.327741 4.485421 3.133589 2.787610 4.009463 12 O 4.674939 3.544826 2.388693 2.857977 4.179156 13 O 6.404084 5.477669 4.087939 3.795902 5.051623 14 C 4.291741 3.794688 2.511738 1.483596 2.503943 15 H 4.762073 4.226732 2.970972 2.136193 3.077890 16 H 4.828025 4.586530 3.428280 2.162232 2.644387 17 C 3.805285 2.523731 1.502333 2.511205 3.799693 18 H 4.431232 3.202478 2.181328 2.948009 4.259274 19 H 4.064186 2.680662 2.191971 3.440491 4.600613 6 7 8 9 10 6 C 0.000000 7 H 2.160782 0.000000 8 H 3.406674 2.483115 0.000000 9 H 2.153914 4.304408 4.975682 0.000000 10 H 1.089278 2.487663 4.305130 2.478175 0.000000 11 S 5.130710 6.374313 5.092519 4.334353 6.081358 12 O 4.926264 5.605641 3.859145 4.862829 5.976896 13 O 6.223859 7.454545 6.001304 5.298749 7.179788 14 C 3.785992 5.380004 4.670900 2.715462 4.658105 15 H 4.298064 5.824406 5.040547 3.237767 5.145355 16 H 4.032745 5.896834 5.545268 2.407117 4.718011 17 C 4.300637 4.679573 2.734456 4.673596 5.389800 18 H 4.854889 5.302416 3.384784 5.048294 5.927184 19 H 4.846228 4.752811 2.446537 5.555857 5.914998 11 12 13 14 15 11 S 0.000000 12 O 1.678943 0.000000 13 O 1.464966 2.571435 0.000000 14 C 1.841190 2.733370 2.602314 0.000000 15 H 2.436502 3.284214 2.578788 1.112940 0.000000 16 H 2.412479 3.618074 3.135162 1.105962 1.757248 17 C 2.689809 1.432861 3.353750 2.897662 3.187768 18 H 2.939879 2.085617 3.114485 3.034440 2.924611 19 H 3.568069 1.996927 4.208590 3.977356 4.293317 16 17 18 19 16 H 0.000000 17 C 3.957754 0.000000 18 H 4.137419 1.106903 0.000000 19 H 5.009980 1.108746 1.804000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168739 0.455667 -0.086701 2 6 0 -2.060361 1.284332 0.097839 3 6 0 -0.779483 0.731348 0.223465 4 6 0 -0.605288 -0.665160 0.163417 5 6 0 -1.724782 -1.489908 -0.040920 6 6 0 -2.997956 -0.931333 -0.162367 7 1 0 -4.163497 0.888083 -0.177120 8 1 0 -2.192909 2.364824 0.142062 9 1 0 -1.601334 -2.569781 -0.096935 10 1 0 -3.861595 -1.577332 -0.315142 11 16 0 2.087329 -0.325000 -0.472881 12 8 0 1.418316 1.211174 -0.579840 13 8 0 3.157829 -0.325329 0.527196 14 6 0 0.737754 -1.266128 0.353500 15 1 0 0.969468 -1.339628 1.439567 16 1 0 0.790050 -2.307098 -0.016363 17 6 0 0.426548 1.614712 0.372338 18 1 0 0.853261 1.582305 1.393171 19 1 0 0.233969 2.670689 0.094589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256543 0.6885678 0.5673132 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.988048773189 0.861085906346 -0.163841295766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.893517872315 2.427035773252 0.184888764796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.473009262135 1.382047412313 0.422287499966 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.143828467557 -1.256970256200 0.308813225139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.259365563986 -2.815518065453 -0.077327743677 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.665315723842 -1.759964245976 -0.306829313337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.867868946471 1.678233756827 -0.334708442976 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.143997253757 4.468869746690 0.268458123571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.026082690332 -4.856182298094 -0.183180753010 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 -7.297356934252 -2.980725407705 -0.595532223289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 3.944480255165 -0.614161109584 -0.893615733764 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 2.680228959879 2.288787066416 -1.095738951212 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 5.967432080407 -0.614782867150 0.996255908034 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 1.394153076260 -2.392635238086 0.668018037656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.832029074829 -2.531530117007 2.720387229621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.492978157476 -4.359783452476 -0.030921739032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.806059066719 3.051363405527 0.703616698547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.612429772920 2.990123035723 2.632711495959 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.442137534931 5.046870744929 0.178747154864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1020027630 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) = -0.789677008412E-01 A.U. after 22 cycles NFock= 21 Conv=0.36D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.24D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.39D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.62D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.71D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=8.94D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.93D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.99D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.16077 -1.11124 -1.07100 -1.00381 -0.98289 Alpha occ. eigenvalues -- -0.91675 -0.87003 -0.80693 -0.78788 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62095 -0.60933 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54424 -0.53561 -0.52807 -0.51841 -0.49443 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36566 -0.35814 -0.32689 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01081 0.03009 0.04479 Alpha virt. eigenvalues -- 0.08388 0.11187 0.12385 0.13383 0.15741 Alpha virt. eigenvalues -- 0.16468 0.16925 0.17404 0.17634 0.18298 Alpha virt. eigenvalues -- 0.19066 0.19570 0.19953 0.20469 0.20775 Alpha virt. eigenvalues -- 0.20976 0.21370 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22967 0.23369 0.26555 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16077 -1.11124 -1.07100 -1.00381 -0.98289 1 1 C 1S 0.02683 0.30633 -0.20266 -0.33279 0.12040 2 1PX 0.01672 0.11471 -0.04473 -0.04997 -0.05319 3 1PY -0.00480 -0.04465 0.04222 -0.01897 -0.15159 4 1PZ 0.00145 0.01055 -0.00319 -0.00641 -0.01722 5 2 C 1S 0.04607 0.33289 -0.11009 -0.30109 -0.25331 6 1PX 0.02294 0.03507 0.06217 0.06706 -0.15213 7 1PY -0.01833 -0.11931 0.06339 0.03183 -0.03082 8 1PZ 0.00045 -0.00344 0.00728 0.01174 -0.02351 9 3 C 1S 0.13611 0.38618 0.06594 -0.01077 -0.39825 10 1PX 0.04640 -0.06544 0.14801 0.11091 -0.00919 11 1PY -0.02673 -0.06332 0.06624 -0.16872 -0.10195 12 1PZ -0.00314 -0.01560 0.00183 0.01144 -0.01947 13 4 C 1S 0.15802 0.36639 -0.05456 0.40554 -0.04522 14 1PX 0.04856 -0.09679 0.08982 0.10184 -0.07738 15 1PY 0.02178 0.06030 0.05204 -0.11165 -0.16546 16 1PZ 0.00248 -0.00851 0.00770 0.01294 -0.02786 17 5 C 1S 0.05808 0.32377 -0.18367 0.18941 0.29214 18 1PX 0.02542 -0.00043 0.03877 0.16873 -0.10613 19 1PY 0.02356 0.12508 -0.04906 -0.00469 0.00593 20 1PZ 0.00426 0.00909 -0.00017 0.02321 -0.01414 21 6 C 1S 0.02879 0.30690 -0.21958 -0.15099 0.36049 22 1PX 0.01698 0.09887 -0.04658 0.06041 0.04431 23 1PY 0.00711 0.06949 -0.03947 -0.11447 -0.02413 24 1PZ 0.00255 0.01733 -0.00894 0.00021 0.00383 25 7 H 1S 0.00538 0.08614 -0.06564 -0.13326 0.04948 26 8 H 1S 0.01368 0.09940 -0.02199 -0.12625 -0.12383 27 9 H 1S 0.01995 0.09406 -0.05957 0.10089 0.12470 28 10 H 1S 0.00603 0.08674 -0.07203 -0.05849 0.15375 29 11 S 1S 0.57422 -0.15251 -0.08847 0.02182 0.06612 30 1PX 0.05111 -0.11364 -0.18573 -0.14062 -0.07120 31 1PY 0.06735 0.00456 0.12781 -0.09951 0.12199 32 1PZ 0.23568 -0.07904 -0.09891 -0.00694 -0.05458 33 1D 0 -0.00369 -0.00590 -0.01742 -0.00587 -0.01521 34 1D+1 0.04774 -0.02848 -0.03678 -0.02841 -0.00842 35 1D-1 -0.00692 0.00252 0.00421 -0.00691 -0.00313 36 1D+2 0.02412 -0.01126 -0.02692 -0.00095 -0.02390 37 1D-2 -0.00739 0.00014 -0.01541 0.01638 -0.01551 38 12 O 1S 0.32465 0.07913 0.59704 -0.20650 0.41890 39 1PX -0.00069 -0.07353 -0.13738 0.01269 0.07848 40 1PY -0.12132 0.02230 -0.00708 -0.02890 -0.08766 41 1PZ 0.09595 0.03307 0.14155 -0.03829 -0.01346 42 13 O 1S 0.47007 -0.24428 -0.33633 -0.18705 -0.13314 43 1PX -0.21761 0.08189 0.08835 0.02091 0.01678 44 1PY 0.00878 0.00105 0.02103 -0.02020 0.02143 45 1PZ -0.16639 0.07857 0.09286 0.04594 0.01482 46 14 C 1S 0.23200 0.08728 -0.01230 0.44147 -0.02786 47 1PX 0.04994 -0.09985 -0.01381 -0.11241 0.00170 48 1PY 0.07262 0.02397 0.02894 0.01404 -0.02585 49 1PZ -0.02525 -0.00378 -0.00258 -0.01312 -0.01614 50 15 H 1S 0.09760 0.02878 -0.01010 0.17640 -0.02084 51 16 H 1S 0.07891 0.03199 -0.02010 0.19528 0.00350 52 17 C 1S 0.16114 0.18116 0.35687 -0.09945 -0.26666 53 1PX 0.04583 -0.04943 0.10909 -0.02860 0.18788 54 1PY -0.07160 -0.05000 -0.06430 -0.03237 0.00292 55 1PZ -0.03865 -0.02531 -0.10935 0.04078 -0.06853 56 18 H 1S 0.07075 0.06278 0.13004 -0.02909 -0.11233 57 19 H 1S 0.04342 0.06850 0.13030 -0.06315 -0.12694 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87003 -0.80693 -0.78788 -0.71640 1 1 C 1S -0.28152 0.24823 -0.14412 -0.21350 0.20149 2 1PX -0.03767 -0.12612 -0.02544 0.12815 -0.07099 3 1PY -0.14869 -0.12476 -0.20584 0.14114 0.16127 4 1PZ -0.01417 -0.02347 -0.01597 0.02448 0.00487 5 2 C 1S -0.28713 -0.14616 -0.15189 0.30061 -0.08856 6 1PX 0.13709 -0.12523 0.20327 0.07304 -0.25780 7 1PY 0.02351 0.02713 -0.04592 0.17449 -0.01067 8 1PZ 0.01761 -0.01252 0.02568 0.01942 -0.02297 9 3 C 1S 0.05665 -0.17354 0.25409 -0.09606 -0.17862 10 1PX 0.13368 0.18467 0.06764 -0.15521 0.13896 11 1PY 0.02204 0.13582 -0.00418 0.31348 -0.07394 12 1PZ 0.01781 0.03737 0.02035 -0.00032 0.03972 13 4 C 1S 0.03805 -0.19605 -0.10119 -0.27453 0.12796 14 1PX -0.16199 0.19738 0.00118 -0.07476 -0.12836 15 1PY -0.00860 -0.07617 0.25820 -0.21608 -0.11421 16 1PZ -0.01762 0.03068 -0.00466 -0.03357 -0.04569 17 5 C 1S 0.32386 -0.12606 -0.09541 0.30205 0.15642 18 1PX -0.07452 -0.14320 -0.21462 -0.09916 0.21977 19 1PY -0.00020 -0.05842 0.04701 -0.17919 0.00722 20 1PZ -0.00822 -0.01999 -0.03029 -0.02776 0.02222 21 6 C 1S 0.17640 0.28057 0.23755 -0.01772 -0.21942 22 1PX 0.10663 -0.14619 -0.04367 0.16229 0.08417 23 1PY -0.16702 0.07096 -0.06235 -0.24042 0.11834 24 1PZ 0.00226 -0.01263 -0.01122 0.00253 0.01727 25 7 H 1S -0.13966 0.15056 -0.09803 -0.13265 0.17189 26 8 H 1S -0.12460 -0.03938 -0.10999 0.23386 -0.02777 27 9 H 1S 0.14146 -0.02966 -0.08501 0.23687 0.07999 28 10 H 1S 0.08699 0.16960 0.14883 0.00052 -0.18705 29 11 S 1S -0.20946 0.00605 0.35360 0.19676 0.25814 30 1PX 0.19608 -0.07572 -0.12612 -0.06250 0.00116 31 1PY -0.01404 -0.17736 0.06909 -0.03584 0.08579 32 1PZ 0.04183 0.06672 -0.04772 -0.01058 -0.03128 33 1D 0 0.01992 0.00823 -0.01535 -0.00483 -0.00506 34 1D+1 0.03287 -0.02207 -0.01751 -0.01248 0.00231 35 1D-1 0.01441 -0.00147 -0.00643 -0.00708 0.01451 36 1D+2 0.02438 0.01441 -0.01970 -0.01308 -0.00417 37 1D-2 -0.00108 0.02689 -0.01248 0.00625 -0.01045 38 12 O 1S -0.08145 -0.24088 -0.18915 -0.03716 -0.21667 39 1PX -0.12562 -0.14563 0.12044 0.04651 0.07212 40 1PY 0.17257 0.12112 -0.27942 -0.04133 -0.12839 41 1PZ 0.09065 0.11302 -0.06062 -0.01221 0.11142 42 13 O 1S 0.31411 -0.07837 -0.33248 -0.20439 -0.23212 43 1PX 0.00807 -0.01852 -0.07705 -0.05529 -0.09310 44 1PY 0.00213 -0.04313 0.02072 -0.01354 0.04742 45 1PZ -0.02555 0.02753 -0.05325 -0.03198 -0.10486 46 14 C 1S -0.28660 0.31362 -0.14195 0.07448 -0.24166 47 1PX -0.05840 0.08876 0.15002 0.15348 -0.05035 48 1PY -0.01344 -0.04468 0.14047 -0.10898 0.12971 49 1PZ 0.02108 0.02320 -0.06155 -0.02966 -0.11082 50 15 H 1S -0.11912 0.16343 -0.08577 0.03905 -0.18526 51 16 H 1S -0.12402 0.16186 -0.12586 0.10706 -0.16385 52 17 C 1S 0.31063 0.33299 -0.01347 0.07130 0.21296 53 1PX 0.00179 0.02241 -0.18112 -0.04600 0.06369 54 1PY 0.03844 0.06998 -0.11166 0.11509 0.06730 55 1PZ 0.00341 0.05450 0.10452 0.03117 0.19304 56 18 H 1S 0.13601 0.17823 0.01081 0.03744 0.21805 57 19 H 1S 0.15130 0.17099 -0.06166 0.10113 0.10226 11 12 13 14 15 O O O O O Eigenvalues -- -0.65333 -0.62095 -0.60933 -0.58625 -0.56340 1 1 C 1S -0.03642 -0.03901 0.04939 -0.17766 0.03580 2 1PX 0.26425 0.14728 -0.19816 0.03483 -0.24586 3 1PY -0.10006 -0.17425 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51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.81133 52 17 C 1S 0.00000 1.09792 53 1PX 0.00000 0.00000 0.88602 54 1PY 0.00000 0.00000 0.00000 1.04863 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.98810 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86161 57 19 H 1S 0.00000 0.84541 Gross orbital populations: 1 1 1 C 1S 1.10531 2 1PX 1.05163 3 1PY 0.99160 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06337 8 1PZ 0.98585 9 3 C 1S 1.10266 10 1PX 0.97785 11 1PY 0.98108 12 1PZ 1.03891 13 4 C 1S 1.07996 14 1PX 0.91866 15 1PY 0.94565 16 1PZ 0.95999 17 5 C 1S 1.10881 18 1PX 0.98438 19 1PY 1.07203 20 1PZ 1.04236 21 6 C 1S 1.10527 22 1PX 1.02439 23 1PY 1.00303 24 1PZ 0.97847 25 7 H 1S 0.84914 26 8 H 1S 0.85109 27 9 H 1S 0.84641 28 10 H 1S 0.85412 29 11 S 1S 1.83795 30 1PX 0.77477 31 1PY 0.76264 32 1PZ 1.04893 33 1D 0 0.08566 34 1D+1 0.07035 35 1D-1 0.03364 36 1D+2 0.06085 37 1D-2 0.10479 38 12 O 1S 1.86895 39 1PX 1.59191 40 1PY 1.50871 41 1PZ 1.58923 42 13 O 1S 1.88506 43 1PX 1.49429 44 1PY 1.70006 45 1PZ 1.62424 46 14 C 1S 1.13561 47 1PX 1.09593 48 1PY 1.17217 49 1PZ 1.20836 50 15 H 1S 0.79082 51 16 H 1S 0.81133 52 17 C 1S 1.09792 53 1PX 0.88602 54 1PY 1.04863 55 1PZ 0.98810 56 18 H 1S 0.86161 57 19 H 1S 0.84541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166729 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100492 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904265 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207574 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846407 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854123 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.779565 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558793 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703648 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.612069 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790819 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811330 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.020679 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861611 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.845411 Mulliken charges: 1 1 C -0.166729 2 C -0.125093 3 C -0.100492 4 C 0.095735 5 C -0.207574 6 C -0.111157 7 H 0.150860 8 H 0.148906 9 H 0.153593 10 H 0.145877 11 S 1.220435 12 O -0.558793 13 O -0.703648 14 C -0.612069 15 H 0.209181 16 H 0.188670 17 C -0.020679 18 H 0.138389 19 H 0.154589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015869 2 C 0.023814 3 C -0.100492 4 C 0.095735 5 C -0.053982 6 C 0.034720 11 S 1.220435 12 O -0.558793 13 O -0.703648 14 C -0.214218 17 C 0.272298 APT charges: 1 1 C -0.166729 2 C -0.125093 3 C -0.100492 4 C 0.095735 5 C -0.207574 6 C -0.111157 7 H 0.150860 8 H 0.148906 9 H 0.153593 10 H 0.145877 11 S 1.220435 12 O -0.558793 13 O -0.703648 14 C -0.612069 15 H 0.209181 16 H 0.188670 17 C -0.020679 18 H 0.138389 19 H 0.154589 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015869 2 C 0.023814 3 C -0.100492 4 C 0.095735 5 C -0.053982 6 C 0.034720 11 S 1.220435 12 O -0.558793 13 O -0.703648 14 C -0.214218 17 C 0.272298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9725 Y= -0.9217 Z= -0.8314 Tot= 4.1619 N-N= 3.411020027630D+02 E-N=-6.104212284241D+02 KE=-3.436860828765D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160770 -0.937742 2 O -1.111242 -1.081515 3 O -1.070996 -0.934230 4 O -1.003809 -0.991733 5 O -0.982892 -0.937131 6 O -0.916752 -0.877265 7 O -0.870028 -0.845289 8 O -0.806927 -0.725387 9 O -0.787876 -0.763339 10 O -0.716403 -0.688455 11 O -0.653329 -0.584944 12 O -0.620954 -0.557404 13 O -0.609331 -0.553355 14 O -0.586247 -0.580651 15 O -0.563400 -0.506630 16 O -0.544240 -0.498982 17 O -0.535610 -0.487316 18 O -0.528071 -0.495998 19 O -0.518409 -0.443261 20 O -0.494427 -0.437656 21 O -0.475219 -0.434421 22 O -0.468363 -0.425739 23 O -0.454659 -0.355038 24 O -0.449174 -0.417480 25 O -0.406913 -0.288773 26 O -0.399314 -0.284490 27 O -0.365660 -0.389279 28 O -0.358144 -0.384335 29 O -0.326894 -0.276467 30 V -0.004163 -0.254793 31 V -0.001282 -0.276164 32 V 0.010809 -0.144262 33 V 0.030092 -0.154830 34 V 0.044791 -0.118383 35 V 0.083881 -0.235330 36 V 0.111869 -0.148574 37 V 0.123855 -0.198496 38 V 0.133831 -0.196865 39 V 0.157411 -0.230091 40 V 0.164681 -0.216535 41 V 0.169250 -0.171562 42 V 0.174045 -0.205512 43 V 0.176341 -0.223994 44 V 0.182978 -0.226079 45 V 0.190662 -0.240662 46 V 0.195697 -0.245645 47 V 0.199527 -0.257423 48 V 0.204691 -0.250329 49 V 0.207745 -0.124742 50 V 0.209757 -0.210409 51 V 0.213702 -0.150379 52 V 0.215515 -0.228866 53 V 0.218246 -0.228638 54 V 0.221870 -0.191978 55 V 0.229672 -0.122882 56 V 0.233687 -0.106178 57 V 0.265554 -0.030367 Total kinetic energy from orbitals=-3.436860828765D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.384 -5.833 95.491 10.279 -0.277 30.847 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 0.000029694 -0.000012101 0.000004183 2 6 -0.000028154 -0.000023016 -0.000014716 3 6 0.000025728 -0.000034202 0.000002333 4 6 -0.000018762 0.000032397 0.000019154 5 6 -0.000008568 0.000036570 -0.000009053 6 6 0.000008423 0.000014919 -0.000000670 7 1 0.000005376 0.000000329 0.000001020 8 1 -0.000002687 0.000002751 -0.000000392 9 1 -0.000003491 -0.000006298 0.000003779 10 1 0.000010394 0.000002376 0.000001556 11 16 0.000093968 -0.000030196 -0.000036118 12 8 -0.000053430 0.000087396 0.000034638 13 8 -0.000000718 0.000006619 0.000007164 14 6 -0.000066214 -0.000095438 0.000017936 15 1 0.000021930 0.000018525 -0.000001598 16 1 -0.000016151 0.000014364 0.000000597 17 6 -0.000049795 -0.000048381 -0.000094883 18 1 0.000035516 0.000025661 0.000048612 19 1 0.000016940 0.000007725 0.000016458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095438 RMS 0.000033735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077845 RMS 0.000016656 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04166 0.04468 Eigenvalues --- 0.06090 0.07071 0.08311 0.08369 0.08940 Eigenvalues --- 0.09098 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14166 0.14530 0.15187 0.15631 0.16198 Eigenvalues --- 0.16383 0.19382 0.21241 0.24578 0.25086 Eigenvalues --- 0.25235 0.25795 0.26356 0.26460 0.27384 Eigenvalues --- 0.27935 0.28122 0.33869 0.38437 0.40287 Eigenvalues --- 0.48160 0.49187 0.52692 0.53114 0.53604 Eigenvalues --- 0.68705 RFO step: Lambda=-2.10944388D-07 EMin= 1.10314657D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026788 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 -0.00004 0.00000 -0.00010 -0.00010 2.63825 R2 2.64471 -0.00003 0.00000 -0.00002 -0.00002 2.64469 R3 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05685 R4 2.64712 0.00000 0.00000 0.00007 0.00007 2.64719 R5 2.05884 0.00000 0.00000 0.00002 0.00002 2.05886 R6 2.66189 -0.00003 0.00000 -0.00011 -0.00011 2.66178 R7 2.83900 -0.00001 0.00000 -0.00012 -0.00012 2.83888 R8 2.65588 -0.00002 0.00000 0.00002 0.00002 2.65590 R9 2.80359 0.00001 0.00000 0.00000 0.00000 2.80359 R10 2.63732 -0.00003 0.00000 -0.00008 -0.00008 2.63724 R11 2.05668 0.00001 0.00000 0.00004 0.00004 2.05672 R12 2.05844 -0.00001 0.00000 -0.00003 -0.00003 2.05841 R13 3.17274 0.00007 0.00000 0.00039 0.00039 3.17314 R14 2.76838 0.00000 0.00000 -0.00001 -0.00001 2.76838 R15 3.47934 0.00008 0.00000 0.00050 0.00050 3.47985 R16 2.70771 -0.00004 0.00000 -0.00016 -0.00016 2.70755 R17 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 R18 2.08997 -0.00001 0.00000 -0.00012 -0.00012 2.08984 R19 2.09174 0.00006 0.00000 0.00027 0.00027 2.09201 R20 2.09523 0.00000 0.00000 0.00003 0.00003 2.09525 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09524 0.00000 0.00000 -0.00001 -0.00001 2.09523 A3 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 A4 2.09840 0.00000 0.00000 0.00003 0.00003 2.09843 A5 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A6 2.09337 0.00000 0.00000 -0.00003 -0.00003 2.09334 A7 2.09512 -0.00001 0.00000 -0.00002 -0.00002 2.09510 A8 2.10693 -0.00001 0.00000 -0.00009 -0.00009 2.10684 A9 2.08047 0.00002 0.00000 0.00010 0.00010 2.08057 A10 2.08229 -0.00001 0.00000 -0.00004 -0.00004 2.08226 A11 2.10375 0.00001 0.00000 0.00015 0.00015 2.10391 A12 2.09671 -0.00001 0.00000 -0.00011 -0.00011 2.09660 A13 2.09954 0.00001 0.00000 0.00006 0.00006 2.09960 A14 2.09369 0.00000 0.00000 -0.00002 -0.00002 2.09368 A15 2.08992 -0.00001 0.00000 -0.00005 -0.00005 2.08987 A16 2.09818 0.00000 0.00000 -0.00003 -0.00003 2.09815 A17 2.09275 0.00000 0.00000 0.00005 0.00005 2.09280 A18 2.09225 0.00000 0.00000 -0.00001 -0.00001 2.09224 A19 1.91227 0.00000 0.00000 -0.00022 -0.00022 1.91205 A20 1.77645 -0.00002 0.00000 0.00001 0.00001 1.77646 A21 1.80196 0.00000 0.00000 -0.00008 -0.00008 1.80188 A22 2.08421 0.00001 0.00000 -0.00008 -0.00008 2.08414 A23 1.98121 -0.00001 0.00000 -0.00004 -0.00004 1.98117 A24 1.91799 0.00001 0.00000 0.00017 0.00017 1.91816 A25 1.96192 0.00000 0.00000 -0.00008 -0.00008 1.96184 A26 1.89562 -0.00002 0.00000 -0.00051 -0.00051 1.89511 A27 1.87167 0.00002 0.00000 0.00013 0.00013 1.87180 A28 1.82797 0.00001 0.00000 0.00033 0.00033 1.82830 A29 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A30 1.96454 0.00002 0.00000 0.00023 0.00023 1.96476 A31 1.97768 0.00002 0.00000 0.00019 0.00019 1.97787 A32 1.91536 -0.00001 0.00000 -0.00006 -0.00006 1.91530 A33 1.79464 -0.00001 0.00000 0.00002 0.00002 1.79466 A34 1.90273 -0.00002 0.00000 -0.00049 -0.00049 1.90223 D1 -0.01326 0.00000 0.00000 -0.00003 -0.00003 -0.01328 D2 3.12609 0.00000 0.00000 0.00000 0.00000 3.12609 D3 3.13426 0.00000 0.00000 -0.00002 -0.00002 3.13424 D4 -0.00958 0.00000 0.00000 0.00000 0.00000 -0.00957 D5 0.01091 0.00000 0.00000 -0.00004 -0.00004 0.01087 D6 -3.13219 0.00000 0.00000 -0.00003 -0.00003 -3.13221 D7 -3.13660 0.00000 0.00000 -0.00005 -0.00005 -3.13665 D8 0.00348 0.00000 0.00000 -0.00003 -0.00003 0.00345 D9 0.00039 0.00000 0.00000 0.00012 0.00012 0.00051 D10 3.10256 0.00000 0.00000 -0.00004 -0.00004 3.10252 D11 -3.13896 0.00000 0.00000 0.00009 0.00009 -3.13886 D12 -0.03679 0.00000 0.00000 -0.00006 -0.00006 -0.03685 D13 0.01470 0.00000 0.00000 -0.00014 -0.00014 0.01456 D14 -3.09537 0.00000 0.00000 -0.00050 -0.00050 -3.09587 D15 -3.08807 0.00000 0.00000 0.00002 0.00002 -3.08805 D16 0.08505 0.00000 0.00000 -0.00035 -0.00035 0.08471 D17 -2.26273 0.00001 0.00000 0.00037 0.00037 -2.26237 D18 1.89220 0.00000 0.00000 0.00022 0.00022 1.89243 D19 -0.27693 0.00001 0.00000 0.00056 0.00056 -0.27637 D20 0.83976 0.00001 0.00000 0.00021 0.00021 0.83997 D21 -1.28849 0.00000 0.00000 0.00007 0.00007 -1.28842 D22 2.82557 0.00001 0.00000 0.00040 0.00040 2.82597 D23 -0.01707 0.00000 0.00000 0.00007 0.00007 -0.01700 D24 3.13317 0.00000 0.00000 0.00015 0.00015 3.13333 D25 3.09312 0.00000 0.00000 0.00044 0.00044 3.09356 D26 -0.03982 0.00000 0.00000 0.00052 0.00052 -0.03930 D27 -0.70852 0.00001 0.00000 0.00053 0.00053 -0.70799 D28 1.41802 -0.00001 0.00000 -0.00002 -0.00002 1.41800 D29 -2.83677 0.00000 0.00000 0.00045 0.00045 -2.83632 D30 2.46486 0.00001 0.00000 0.00017 0.00017 2.46502 D31 -1.69179 -0.00002 0.00000 -0.00039 -0.00039 -1.69218 D32 0.33661 0.00000 0.00000 0.00008 0.00008 0.33669 D33 0.00434 0.00000 0.00000 0.00002 0.00002 0.00436 D34 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D35 3.13730 0.00000 0.00000 -0.00006 -0.00006 3.13724 D36 -0.00278 0.00000 0.00000 -0.00008 -0.00008 -0.00286 D37 -1.43357 0.00000 0.00000 0.00022 0.00022 -1.43336 D38 0.46561 -0.00001 0.00000 0.00006 0.00006 0.46567 D39 0.41625 -0.00001 0.00000 -0.00037 -0.00037 0.41587 D40 -1.72270 0.00000 0.00000 -0.00020 -0.00020 -1.72290 D41 2.59394 -0.00001 0.00000 -0.00040 -0.00040 2.59355 D42 2.39913 -0.00001 0.00000 -0.00063 -0.00063 2.39850 D43 0.26019 0.00000 0.00000 -0.00046 -0.00046 0.25973 D44 -1.70635 -0.00001 0.00000 -0.00066 -0.00066 -1.70701 D45 -1.10373 0.00001 0.00000 0.00004 0.00004 -1.10369 D46 1.05406 0.00003 0.00000 0.00035 0.00035 1.05441 D47 3.07687 -0.00001 0.00000 -0.00023 -0.00023 3.07664 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.054722D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6789 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.465 -DE/DX = 0.0 ! ! R15 R(11,14) 1.8412 -DE/DX = 0.0001 ! ! R16 R(12,17) 1.4329 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R18 R(14,16) 1.106 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1069 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.1087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9004 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0484 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0504 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2297 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8291 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9412 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0416 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.7183 -DE/DX = 0.0 ! ! A9 A(4,3,17) 119.2022 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3065 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.5361 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1326 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2948 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9599 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7435 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2169 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9059 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.8771 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.5648 -DE/DX = 0.0 ! ! A20 A(12,11,14) 101.7828 -DE/DX = 0.0 ! ! A21 A(13,11,14) 103.2445 -DE/DX = 0.0 ! ! A22 A(11,12,17) 119.4165 -DE/DX = 0.0 ! ! A23 A(4,14,11) 113.5149 -DE/DX = 0.0 ! ! A24 A(4,14,15) 109.8925 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.4098 -DE/DX = 0.0 ! ! A26 A(11,14,15) 108.611 -DE/DX = 0.0 ! ! A27 A(11,14,16) 107.2387 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7349 -DE/DX = 0.0 ! ! A29 A(3,17,12) 108.917 -DE/DX = 0.0 ! ! A30 A(3,17,18) 112.5596 -DE/DX = 0.0 ! ! A31 A(3,17,19) 113.3129 -DE/DX = 0.0 ! ! A32 A(12,17,18) 109.7419 -DE/DX = 0.0 ! ! A33 A(12,17,19) 102.8253 -DE/DX = 0.0 ! ! A34 A(18,17,19) 109.0183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7595 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.112 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5798 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.5487 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6253 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.461 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.714 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1997 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0224 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.7636 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.849 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.1077 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8422 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -177.3515 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -176.9333 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8731 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -129.6451 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 108.4151 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -15.8669 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 48.1148 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -73.8249 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 161.8931 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9781 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5177 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.223 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.2813 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -40.5954 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 81.2464 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -162.535 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 141.2259 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -96.9323 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 19.2863 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2488 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6649 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7542 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1596 -DE/DX = 0.0 ! ! D37 D(13,11,12,17) -82.1378 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6772 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 23.8492 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -98.7035 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 148.6221 -DE/DX = 0.0 ! ! D42 D(13,11,14,4) 137.4602 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 14.9076 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) -97.7669 -DE/DX = 0.0 ! ! D45 D(11,12,17,3) -63.2393 -DE/DX = 0.0 ! ! D46 D(11,12,17,18) 60.3931 -DE/DX = 0.0 ! ! D47 D(11,12,17,19) 176.2917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168739 0.455667 -0.086701 2 6 0 -2.060361 1.284332 0.097839 3 6 0 -0.779483 0.731348 0.223465 4 6 0 -0.605288 -0.665160 0.163417 5 6 0 -1.724782 -1.489908 -0.040920 6 6 0 -2.997956 -0.931333 -0.162367 7 1 0 -4.163497 0.888083 -0.177120 8 1 0 -2.192909 2.364824 0.142062 9 1 0 -1.601334 -2.569781 -0.096935 10 1 0 -3.861595 -1.577332 -0.315142 11 16 0 2.087329 -0.325000 -0.472881 12 8 0 1.418316 1.211174 -0.579840 13 8 0 3.157829 -0.325329 0.527196 14 6 0 0.737754 -1.266128 0.353500 15 1 0 0.969468 -1.339628 1.439567 16 1 0 0.790050 -2.307098 -0.016363 17 6 0 0.426548 1.614712 0.372338 18 1 0 0.853261 1.582305 1.393171 19 1 0 0.233969 2.670689 0.094589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396153 0.000000 3 C 2.425025 1.400793 0.000000 4 C 2.808931 2.433528 1.408611 0.000000 5 C 2.423297 2.797905 2.428470 1.405429 0.000000 6 C 1.399522 2.419910 2.799106 2.429371 1.395610 7 H 1.088440 2.157730 3.411244 3.897356 3.408918 8 H 2.156260 1.089490 2.161630 3.420789 3.887362 9 H 3.407374 3.886236 3.416950 2.165057 1.088349 10 H 2.159935 3.406482 3.888382 3.415349 2.156110 11 S 5.327741 4.485421 3.133589 2.787610 4.009463 12 O 4.674939 3.544826 2.388693 2.857977 4.179156 13 O 6.404084 5.477669 4.087939 3.795902 5.051623 14 C 4.291741 3.794688 2.511738 1.483596 2.503943 15 H 4.762073 4.226732 2.970972 2.136193 3.077890 16 H 4.828025 4.586530 3.428280 2.162232 2.644387 17 C 3.805285 2.523731 1.502333 2.511205 3.799693 18 H 4.431232 3.202478 2.181328 2.948009 4.259274 19 H 4.064186 2.680662 2.191971 3.440491 4.600613 6 7 8 9 10 6 C 0.000000 7 H 2.160782 0.000000 8 H 3.406674 2.483115 0.000000 9 H 2.153914 4.304408 4.975682 0.000000 10 H 1.089278 2.487663 4.305130 2.478175 0.000000 11 S 5.130710 6.374313 5.092519 4.334353 6.081358 12 O 4.926264 5.605641 3.859145 4.862829 5.976896 13 O 6.223859 7.454545 6.001304 5.298749 7.179788 14 C 3.785992 5.380004 4.670900 2.715462 4.658105 15 H 4.298064 5.824406 5.040547 3.237767 5.145355 16 H 4.032745 5.896834 5.545268 2.407117 4.718011 17 C 4.300637 4.679573 2.734456 4.673596 5.389800 18 H 4.854889 5.302416 3.384784 5.048294 5.927184 19 H 4.846228 4.752811 2.446537 5.555857 5.914998 11 12 13 14 15 11 S 0.000000 12 O 1.678943 0.000000 13 O 1.464966 2.571435 0.000000 14 C 1.841190 2.733370 2.602314 0.000000 15 H 2.436502 3.284214 2.578788 1.112940 0.000000 16 H 2.412479 3.618074 3.135162 1.105962 1.757248 17 C 2.689809 1.432861 3.353750 2.897662 3.187768 18 H 2.939879 2.085617 3.114485 3.034440 2.924611 19 H 3.568069 1.996927 4.208590 3.977356 4.293317 16 17 18 19 16 H 0.000000 17 C 3.957754 0.000000 18 H 4.137419 1.106903 0.000000 19 H 5.009980 1.108746 1.804000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168739 0.455667 -0.086701 2 6 0 -2.060361 1.284332 0.097839 3 6 0 -0.779483 0.731348 0.223465 4 6 0 -0.605288 -0.665160 0.163417 5 6 0 -1.724782 -1.489908 -0.040920 6 6 0 -2.997956 -0.931333 -0.162367 7 1 0 -4.163497 0.888083 -0.177120 8 1 0 -2.192909 2.364824 0.142062 9 1 0 -1.601334 -2.569781 -0.096935 10 1 0 -3.861595 -1.577332 -0.315142 11 16 0 2.087329 -0.325000 -0.472881 12 8 0 1.418316 1.211174 -0.579840 13 8 0 3.157829 -0.325329 0.527196 14 6 0 0.737754 -1.266128 0.353500 15 1 0 0.969468 -1.339628 1.439567 16 1 0 0.790050 -2.307098 -0.016363 17 6 0 0.426548 1.614712 0.372338 18 1 0 0.853261 1.582305 1.393171 19 1 0 0.233969 2.670689 0.094589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256543 0.6885678 0.5673132 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|AC4515|07-Feb-20 18|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.168739,0.455667,-0.086 701|C,-2.060361,1.284332,0.097839|C,-0.779483,0.731348,0.223465|C,-0.6 05288,-0.66516,0.163417|C,-1.724782,-1.489908,-0.04092|C,-2.997956,-0. 931333,-0.162367|H,-4.163497,0.888083,-0.17712|H,-2.192909,2.364824,0. 142062|H,-1.601334,-2.569781,-0.096935|H,-3.861595,-1.577332,-0.315142 |S,2.087329,-0.325,-0.472881|O,1.418316,1.211174,-0.57984|O,3.157829,- 0.325329,0.527196|C,0.737754,-1.266128,0.3535|H,0.969468,-1.339628,1.4 39567|H,0.79005,-2.307098,-0.016363|C,0.426548,1.614712,0.372338|H,0.8 53261,1.582305,1.393171|H,0.233969,2.670689,0.094589||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0789677|RMSD=3.646e-009|RMSF=3.374e-005|Dipol e=-1.5628904,-0.3626133,-0.3270983|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C 8H8O2S1)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 17:06:44 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\Optimise-products-exo or endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.168739,0.455667,-0.086701 C,0,-2.060361,1.284332,0.097839 C,0,-0.779483,0.731348,0.223465 C,0,-0.605288,-0.66516,0.163417 C,0,-1.724782,-1.489908,-0.04092 C,0,-2.997956,-0.931333,-0.162367 H,0,-4.163497,0.888083,-0.17712 H,0,-2.192909,2.364824,0.142062 H,0,-1.601334,-2.569781,-0.096935 H,0,-3.861595,-1.577332,-0.315142 S,0,2.087329,-0.325,-0.472881 O,0,1.418316,1.211174,-0.57984 O,0,3.157829,-0.325329,0.527196 C,0,0.737754,-1.266128,0.3535 H,0,0.969468,-1.339628,1.439567 H,0,0.79005,-2.307098,-0.016363 C,0,0.426548,1.614712,0.372338 H,0,0.853261,1.582305,1.393171 H,0,0.233969,2.670689,0.094589 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6789 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.465 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.8412 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4329 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1129 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.106 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1069 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9004 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0484 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0504 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2297 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8291 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9412 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0416 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.7183 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 119.2022 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3065 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.5361 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1326 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2948 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9599 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7435 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2169 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9059 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8771 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.5648 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 101.7828 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 103.2445 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 119.4165 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 113.5149 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 109.8925 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.4098 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 108.611 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 107.2387 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.7349 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 108.917 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 112.5596 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 113.3129 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 109.7419 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 102.8253 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 109.0183 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7595 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.112 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5798 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.5487 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6253 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.461 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.714 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1997 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0224 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.7636 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.849 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.1077 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8422 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -177.3515 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -176.9333 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8731 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -129.6451 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 108.4151 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -15.8669 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 48.1148 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -73.8249 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 161.8931 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9781 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.5177 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.223 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.2813 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -40.5954 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 81.2464 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -162.535 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 141.2259 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -96.9323 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 19.2863 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2488 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6649 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7542 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1596 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,17) -82.1378 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.6772 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 23.8492 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -98.7035 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 148.6221 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,4) 137.4602 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 14.9076 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) -97.7669 calculate D2E/DX2 analytically ! ! D45 D(11,12,17,3) -63.2393 calculate D2E/DX2 analytically ! ! D46 D(11,12,17,18) 60.3931 calculate D2E/DX2 analytically ! ! D47 D(11,12,17,19) 176.2917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168739 0.455667 -0.086701 2 6 0 -2.060361 1.284332 0.097839 3 6 0 -0.779483 0.731348 0.223465 4 6 0 -0.605288 -0.665160 0.163417 5 6 0 -1.724782 -1.489908 -0.040920 6 6 0 -2.997956 -0.931333 -0.162367 7 1 0 -4.163497 0.888083 -0.177120 8 1 0 -2.192909 2.364824 0.142062 9 1 0 -1.601334 -2.569781 -0.096935 10 1 0 -3.861595 -1.577332 -0.315142 11 16 0 2.087329 -0.325000 -0.472881 12 8 0 1.418316 1.211174 -0.579840 13 8 0 3.157829 -0.325329 0.527196 14 6 0 0.737754 -1.266128 0.353500 15 1 0 0.969468 -1.339628 1.439567 16 1 0 0.790050 -2.307098 -0.016363 17 6 0 0.426548 1.614712 0.372338 18 1 0 0.853261 1.582305 1.393171 19 1 0 0.233969 2.670689 0.094589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396153 0.000000 3 C 2.425025 1.400793 0.000000 4 C 2.808931 2.433528 1.408611 0.000000 5 C 2.423297 2.797905 2.428470 1.405429 0.000000 6 C 1.399522 2.419910 2.799106 2.429371 1.395610 7 H 1.088440 2.157730 3.411244 3.897356 3.408918 8 H 2.156260 1.089490 2.161630 3.420789 3.887362 9 H 3.407374 3.886236 3.416950 2.165057 1.088349 10 H 2.159935 3.406482 3.888382 3.415349 2.156110 11 S 5.327741 4.485421 3.133589 2.787610 4.009463 12 O 4.674939 3.544826 2.388693 2.857977 4.179156 13 O 6.404084 5.477669 4.087939 3.795902 5.051623 14 C 4.291741 3.794688 2.511738 1.483596 2.503943 15 H 4.762073 4.226732 2.970972 2.136193 3.077890 16 H 4.828025 4.586530 3.428280 2.162232 2.644387 17 C 3.805285 2.523731 1.502333 2.511205 3.799693 18 H 4.431232 3.202478 2.181328 2.948009 4.259274 19 H 4.064186 2.680662 2.191971 3.440491 4.600613 6 7 8 9 10 6 C 0.000000 7 H 2.160782 0.000000 8 H 3.406674 2.483115 0.000000 9 H 2.153914 4.304408 4.975682 0.000000 10 H 1.089278 2.487663 4.305130 2.478175 0.000000 11 S 5.130710 6.374313 5.092519 4.334353 6.081358 12 O 4.926264 5.605641 3.859145 4.862829 5.976896 13 O 6.223859 7.454545 6.001304 5.298749 7.179788 14 C 3.785992 5.380004 4.670900 2.715462 4.658105 15 H 4.298064 5.824406 5.040547 3.237767 5.145355 16 H 4.032745 5.896834 5.545268 2.407117 4.718011 17 C 4.300637 4.679573 2.734456 4.673596 5.389800 18 H 4.854889 5.302416 3.384784 5.048294 5.927184 19 H 4.846228 4.752811 2.446537 5.555857 5.914998 11 12 13 14 15 11 S 0.000000 12 O 1.678943 0.000000 13 O 1.464966 2.571435 0.000000 14 C 1.841190 2.733370 2.602314 0.000000 15 H 2.436502 3.284214 2.578788 1.112940 0.000000 16 H 2.412479 3.618074 3.135162 1.105962 1.757248 17 C 2.689809 1.432861 3.353750 2.897662 3.187768 18 H 2.939879 2.085617 3.114485 3.034440 2.924611 19 H 3.568069 1.996927 4.208590 3.977356 4.293317 16 17 18 19 16 H 0.000000 17 C 3.957754 0.000000 18 H 4.137419 1.106903 0.000000 19 H 5.009980 1.108746 1.804000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168739 0.455667 -0.086701 2 6 0 -2.060361 1.284332 0.097839 3 6 0 -0.779483 0.731348 0.223465 4 6 0 -0.605288 -0.665160 0.163417 5 6 0 -1.724782 -1.489908 -0.040920 6 6 0 -2.997956 -0.931333 -0.162367 7 1 0 -4.163497 0.888083 -0.177120 8 1 0 -2.192909 2.364824 0.142062 9 1 0 -1.601334 -2.569781 -0.096935 10 1 0 -3.861595 -1.577332 -0.315142 11 16 0 2.087329 -0.325000 -0.472881 12 8 0 1.418316 1.211174 -0.579840 13 8 0 3.157829 -0.325329 0.527196 14 6 0 0.737754 -1.266128 0.353500 15 1 0 0.969468 -1.339628 1.439567 16 1 0 0.790050 -2.307098 -0.016363 17 6 0 0.426548 1.614712 0.372338 18 1 0 0.853261 1.582305 1.393171 19 1 0 0.233969 2.670689 0.094589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256543 0.6885678 0.5673132 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.988048773189 0.861085906346 -0.163841295766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.893517872315 2.427035773252 0.184888764796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.473009262135 1.382047412313 0.422287499966 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.143828467557 -1.256970256200 0.308813225139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.259365563986 -2.815518065453 -0.077327743677 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.665315723842 -1.759964245976 -0.306829313337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.867868946471 1.678233756827 -0.334708442976 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.143997253757 4.468869746690 0.268458123571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.026082690332 -4.856182298094 -0.183180753010 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 -7.297356934252 -2.980725407705 -0.595532223289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 3.944480255165 -0.614161109584 -0.893615733764 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 2.680228959879 2.288787066416 -1.095738951212 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 5.967432080407 -0.614782867150 0.996255908034 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 1.394153076260 -2.392635238086 0.668018037656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.832029074829 -2.531530117007 2.720387229621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.492978157476 -4.359783452476 -0.030921739032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.806059066719 3.051363405527 0.703616698547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.612429772920 2.990123035723 2.632711495959 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.442137534931 5.046870744929 0.178747154864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1020027630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\Optimise-products-exo or endo.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) = -0.789677008411E-01 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.17D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16077 -1.11124 -1.07100 -1.00381 -0.98289 Alpha occ. eigenvalues -- -0.91675 -0.87003 -0.80693 -0.78788 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62095 -0.60933 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54424 -0.53561 -0.52807 -0.51841 -0.49443 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36566 -0.35814 -0.32689 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01081 0.03009 0.04479 Alpha virt. eigenvalues -- 0.08388 0.11187 0.12385 0.13383 0.15741 Alpha virt. eigenvalues -- 0.16468 0.16925 0.17404 0.17634 0.18298 Alpha virt. eigenvalues -- 0.19066 0.19570 0.19953 0.20469 0.20775 Alpha virt. eigenvalues -- 0.20976 0.21370 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22967 0.23369 0.26555 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16077 -1.11124 -1.07100 -1.00381 -0.98289 1 1 C 1S 0.02683 0.30633 -0.20266 -0.33279 0.12040 2 1PX 0.01672 0.11471 -0.04473 -0.04997 -0.05319 3 1PY -0.00480 -0.04465 0.04222 -0.01897 -0.15159 4 1PZ 0.00145 0.01055 -0.00319 -0.00641 -0.01722 5 2 C 1S 0.04607 0.33289 -0.11009 -0.30109 -0.25331 6 1PX 0.02294 0.03507 0.06217 0.06706 -0.15213 7 1PY -0.01833 -0.11931 0.06339 0.03183 -0.03082 8 1PZ 0.00045 -0.00344 0.00728 0.01174 -0.02351 9 3 C 1S 0.13611 0.38618 0.06594 -0.01077 -0.39825 10 1PX 0.04640 -0.06544 0.14801 0.11091 -0.00919 11 1PY -0.02673 -0.06332 0.06624 -0.16872 -0.10195 12 1PZ -0.00314 -0.01560 0.00183 0.01144 -0.01947 13 4 C 1S 0.15802 0.36639 -0.05456 0.40554 -0.04522 14 1PX 0.04856 -0.09679 0.08982 0.10184 -0.07738 15 1PY 0.02178 0.06030 0.05204 -0.11165 -0.16546 16 1PZ 0.00248 -0.00851 0.00770 0.01294 -0.02786 17 5 C 1S 0.05808 0.32377 -0.18367 0.18941 0.29214 18 1PX 0.02542 -0.00043 0.03877 0.16873 -0.10613 19 1PY 0.02356 0.12508 -0.04906 -0.00469 0.00593 20 1PZ 0.00426 0.00909 -0.00017 0.02321 -0.01414 21 6 C 1S 0.02879 0.30690 -0.21958 -0.15099 0.36049 22 1PX 0.01698 0.09887 -0.04658 0.06041 0.04431 23 1PY 0.00711 0.06949 -0.03947 -0.11447 -0.02413 24 1PZ 0.00255 0.01733 -0.00894 0.00021 0.00383 25 7 H 1S 0.00538 0.08614 -0.06564 -0.13326 0.04948 26 8 H 1S 0.01368 0.09940 -0.02199 -0.12625 -0.12383 27 9 H 1S 0.01995 0.09406 -0.05957 0.10089 0.12470 28 10 H 1S 0.00603 0.08674 -0.07203 -0.05849 0.15375 29 11 S 1S 0.57422 -0.15251 -0.08847 0.02182 0.06612 30 1PX 0.05111 -0.11364 -0.18573 -0.14062 -0.07120 31 1PY 0.06735 0.00456 0.12781 -0.09951 0.12199 32 1PZ 0.23568 -0.07904 -0.09891 -0.00694 -0.05458 33 1D 0 -0.00369 -0.00590 -0.01742 -0.00587 -0.01521 34 1D+1 0.04774 -0.02848 -0.03678 -0.02841 -0.00842 35 1D-1 -0.00692 0.00252 0.00421 -0.00691 -0.00313 36 1D+2 0.02412 -0.01126 -0.02692 -0.00095 -0.02390 37 1D-2 -0.00739 0.00014 -0.01541 0.01638 -0.01551 38 12 O 1S 0.32465 0.07913 0.59704 -0.20650 0.41890 39 1PX -0.00069 -0.07353 -0.13738 0.01269 0.07848 40 1PY -0.12132 0.02230 -0.00708 -0.02890 -0.08766 41 1PZ 0.09595 0.03307 0.14155 -0.03829 -0.01346 42 13 O 1S 0.47007 -0.24428 -0.33633 -0.18705 -0.13314 43 1PX -0.21761 0.08189 0.08835 0.02091 0.01678 44 1PY 0.00878 0.00105 0.02103 -0.02020 0.02143 45 1PZ -0.16639 0.07857 0.09286 0.04594 0.01482 46 14 C 1S 0.23200 0.08728 -0.01230 0.44147 -0.02786 47 1PX 0.04994 -0.09985 -0.01381 -0.11241 0.00170 48 1PY 0.07262 0.02397 0.02894 0.01404 -0.02585 49 1PZ -0.02525 -0.00378 -0.00258 -0.01312 -0.01614 50 15 H 1S 0.09760 0.02878 -0.01010 0.17640 -0.02084 51 16 H 1S 0.07891 0.03199 -0.02010 0.19528 0.00350 52 17 C 1S 0.16114 0.18116 0.35687 -0.09945 -0.26666 53 1PX 0.04583 -0.04943 0.10909 -0.02860 0.18788 54 1PY -0.07160 -0.05000 -0.06430 -0.03237 0.00292 55 1PZ -0.03865 -0.02531 -0.10935 0.04078 -0.06853 56 18 H 1S 0.07075 0.06278 0.13004 -0.02909 -0.11233 57 19 H 1S 0.04342 0.06850 0.13030 -0.06315 -0.12694 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87003 -0.80693 -0.78788 -0.71640 1 1 C 1S -0.28152 0.24823 -0.14412 -0.21350 0.20149 2 1PX -0.03767 -0.12612 -0.02544 0.12815 -0.07099 3 1PY -0.14869 -0.12476 -0.20584 0.14114 0.16127 4 1PZ -0.01417 -0.02347 -0.01597 0.02448 0.00487 5 2 C 1S -0.28713 -0.14616 -0.15189 0.30061 -0.08856 6 1PX 0.13709 -0.12523 0.20327 0.07304 -0.25780 7 1PY 0.02351 0.02713 -0.04592 0.17449 -0.01067 8 1PZ 0.01761 -0.01252 0.02568 0.01942 -0.02297 9 3 C 1S 0.05665 -0.17354 0.25409 -0.09606 -0.17862 10 1PX 0.13368 0.18467 0.06764 -0.15521 0.13896 11 1PY 0.02204 0.13582 -0.00418 0.31348 -0.07394 12 1PZ 0.01781 0.03737 0.02035 -0.00032 0.03972 13 4 C 1S 0.03805 -0.19605 -0.10119 -0.27453 0.12796 14 1PX -0.16199 0.19738 0.00118 -0.07476 -0.12836 15 1PY -0.00860 -0.07617 0.25820 -0.21608 -0.11421 16 1PZ -0.01762 0.03068 -0.00466 -0.03357 -0.04569 17 5 C 1S 0.32386 -0.12606 -0.09541 0.30205 0.15642 18 1PX -0.07452 -0.14320 -0.21462 -0.09916 0.21977 19 1PY -0.00020 -0.05842 0.04701 -0.17919 0.00722 20 1PZ -0.00822 -0.01999 -0.03029 -0.02776 0.02222 21 6 C 1S 0.17640 0.28057 0.23755 -0.01772 -0.21942 22 1PX 0.10663 -0.14619 -0.04367 0.16229 0.08417 23 1PY -0.16702 0.07096 -0.06235 -0.24042 0.11834 24 1PZ 0.00226 -0.01263 -0.01122 0.00253 0.01727 25 7 H 1S -0.13966 0.15056 -0.09803 -0.13265 0.17189 26 8 H 1S -0.12460 -0.03938 -0.10999 0.23386 -0.02777 27 9 H 1S 0.14146 -0.02966 -0.08501 0.23687 0.07999 28 10 H 1S 0.08699 0.16960 0.14883 0.00052 -0.18705 29 11 S 1S -0.20946 0.00605 0.35360 0.19676 0.25814 30 1PX 0.19608 -0.07572 -0.12612 -0.06250 0.00116 31 1PY -0.01404 -0.17736 0.06909 -0.03584 0.08579 32 1PZ 0.04183 0.06672 -0.04772 -0.01058 -0.03128 33 1D 0 0.01992 0.00823 -0.01535 -0.00483 -0.00506 34 1D+1 0.03287 -0.02207 -0.01751 -0.01248 0.00231 35 1D-1 0.01441 -0.00147 -0.00643 -0.00708 0.01451 36 1D+2 0.02438 0.01441 -0.01970 -0.01308 -0.00417 37 1D-2 -0.00108 0.02689 -0.01248 0.00625 -0.01045 38 12 O 1S -0.08145 -0.24088 -0.18915 -0.03716 -0.21667 39 1PX -0.12562 -0.14563 0.12044 0.04651 0.07212 40 1PY 0.17257 0.12112 -0.27942 -0.04133 -0.12839 41 1PZ 0.09065 0.11302 -0.06062 -0.01221 0.11142 42 13 O 1S 0.31411 -0.07837 -0.33248 -0.20439 -0.23212 43 1PX 0.00807 -0.01852 -0.07705 -0.05529 -0.09310 44 1PY 0.00213 -0.04313 0.02072 -0.01354 0.04742 45 1PZ -0.02555 0.02753 -0.05325 -0.03198 -0.10486 46 14 C 1S -0.28660 0.31362 -0.14195 0.07448 -0.24166 47 1PX -0.05840 0.08876 0.15002 0.15348 -0.05035 48 1PY -0.01344 -0.04468 0.14047 -0.10898 0.12971 49 1PZ 0.02108 0.02320 -0.06155 -0.02966 -0.11082 50 15 H 1S -0.11912 0.16343 -0.08577 0.03905 -0.18526 51 16 H 1S -0.12402 0.16186 -0.12586 0.10706 -0.16385 52 17 C 1S 0.31063 0.33299 -0.01347 0.07130 0.21296 53 1PX 0.00179 0.02241 -0.18112 -0.04600 0.06369 54 1PY 0.03844 0.06998 -0.11166 0.11509 0.06730 55 1PZ 0.00341 0.05450 0.10452 0.03117 0.19304 56 18 H 1S 0.13601 0.17823 0.01081 0.03744 0.21805 57 19 H 1S 0.15130 0.17099 -0.06166 0.10113 0.10226 11 12 13 14 15 O O O O O Eigenvalues -- -0.65333 -0.62095 -0.60933 -0.58625 -0.56340 1 1 C 1S -0.03642 -0.03901 0.04939 -0.17766 0.03580 2 1PX 0.26425 0.14728 -0.19816 0.03483 -0.24586 3 1PY -0.10006 -0.17425 -0.21512 -0.03019 0.10483 4 1PZ 0.01690 0.04378 -0.05867 -0.00102 0.03498 5 2 C 1S -0.03857 -0.00068 -0.09831 0.15339 -0.04260 6 1PX 0.01330 0.08679 0.26106 -0.02164 0.09929 7 1PY -0.25873 -0.11441 -0.00224 0.28921 -0.06179 8 1PZ -0.03415 0.07928 -0.00702 0.01132 0.08531 9 3 C 1S -0.06879 -0.06157 0.07094 -0.17200 0.13831 10 1PX -0.17972 -0.16729 -0.08919 -0.11989 -0.11044 11 1PY -0.12337 0.05261 0.20613 -0.14734 -0.10546 12 1PZ -0.07958 0.15606 -0.08139 -0.02470 0.11168 13 4 C 1S -0.06734 -0.02099 0.04978 0.24098 -0.01270 14 1PX -0.20588 -0.05661 -0.10245 0.10635 -0.13917 15 1PY 0.07925 -0.11039 -0.20083 -0.03985 0.13039 16 1PZ -0.06017 0.13046 -0.11313 0.00712 0.19587 17 5 C 1S -0.02844 -0.07713 -0.02635 -0.15242 0.04460 18 1PX -0.04228 0.01711 0.28548 0.02477 0.05360 19 1PY 0.25412 0.16375 0.03839 0.20141 -0.19297 20 1PZ -0.00356 0.07829 -0.00012 0.01505 0.10856 21 6 C 1S -0.04390 0.03935 -0.01457 0.16548 -0.07911 22 1PX 0.23808 0.04805 -0.18839 -0.20280 -0.16025 23 1PY 0.16292 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D+2 0.06085 37 1D-2 0.00000 0.10479 38 12 O 1S 0.00000 0.00000 1.86895 39 1PX 0.00000 0.00000 0.00000 1.59191 40 1PY 0.00000 0.00000 0.00000 0.00000 1.50871 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.58923 42 13 O 1S 0.00000 1.88506 43 1PX 0.00000 0.00000 1.49429 44 1PY 0.00000 0.00000 0.00000 1.70006 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62424 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.13561 47 1PX 0.00000 1.09593 48 1PY 0.00000 0.00000 1.17217 49 1PZ 0.00000 0.00000 0.00000 1.20836 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.79082 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.81133 52 17 C 1S 0.00000 1.09792 53 1PX 0.00000 0.00000 0.88602 54 1PY 0.00000 0.00000 0.00000 1.04863 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.98810 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86161 57 19 H 1S 0.00000 0.84541 Gross orbital populations: 1 1 1 C 1S 1.10531 2 1PX 1.05163 3 1PY 0.99160 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06337 8 1PZ 0.98585 9 3 C 1S 1.10266 10 1PX 0.97785 11 1PY 0.98108 12 1PZ 1.03891 13 4 C 1S 1.07996 14 1PX 0.91866 15 1PY 0.94565 16 1PZ 0.95999 17 5 C 1S 1.10881 18 1PX 0.98438 19 1PY 1.07203 20 1PZ 1.04236 21 6 C 1S 1.10527 22 1PX 1.02439 23 1PY 1.00303 24 1PZ 0.97847 25 7 H 1S 0.84914 26 8 H 1S 0.85109 27 9 H 1S 0.84641 28 10 H 1S 0.85412 29 11 S 1S 1.83795 30 1PX 0.77477 31 1PY 0.76264 32 1PZ 1.04893 33 1D 0 0.08566 34 1D+1 0.07035 35 1D-1 0.03364 36 1D+2 0.06085 37 1D-2 0.10479 38 12 O 1S 1.86895 39 1PX 1.59191 40 1PY 1.50871 41 1PZ 1.58923 42 13 O 1S 1.88506 43 1PX 1.49429 44 1PY 1.70006 45 1PZ 1.62424 46 14 C 1S 1.13561 47 1PX 1.09593 48 1PY 1.17217 49 1PZ 1.20836 50 15 H 1S 0.79082 51 16 H 1S 0.81133 52 17 C 1S 1.09792 53 1PX 0.88602 54 1PY 1.04863 55 1PZ 0.98810 56 18 H 1S 0.86161 57 19 H 1S 0.84541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166729 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100492 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904265 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207574 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846407 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854123 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.779565 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558793 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703648 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.612069 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790819 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811330 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.020679 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861611 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.845411 Mulliken charges: 1 1 C -0.166729 2 C -0.125093 3 C -0.100492 4 C 0.095735 5 C -0.207574 6 C -0.111156 7 H 0.150860 8 H 0.148906 9 H 0.153593 10 H 0.145877 11 S 1.220435 12 O -0.558793 13 O -0.703648 14 C -0.612069 15 H 0.209181 16 H 0.188670 17 C -0.020679 18 H 0.138389 19 H 0.154589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015869 2 C 0.023814 3 C -0.100492 4 C 0.095735 5 C -0.053982 6 C 0.034720 11 S 1.220435 12 O -0.558793 13 O -0.703648 14 C -0.214218 17 C 0.272298 APT charges: 1 1 C -0.263771 2 C -0.105642 3 C -0.146082 4 C 0.210398 5 C -0.271614 6 C -0.104352 7 H 0.194153 8 H 0.173445 9 H 0.180918 10 H 0.181974 11 S 1.587886 12 O -0.760406 13 O -0.817250 14 C -0.821316 15 H 0.207855 16 H 0.214131 17 C 0.101702 18 H 0.108351 19 H 0.129596 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069618 2 C 0.067803 3 C -0.146082 4 C 0.210398 5 C -0.090696 6 C 0.077622 11 S 1.587886 12 O -0.760406 13 O -0.817250 14 C -0.399329 17 C 0.339649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9725 Y= -0.9217 Z= -0.8314 Tot= 4.1619 N-N= 3.411020027630D+02 E-N=-6.104212284335D+02 KE=-3.436860828786D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160770 -0.937742 2 O -1.111242 -1.081515 3 O -1.070996 -0.934230 4 O -1.003809 -0.991733 5 O -0.982892 -0.937131 6 O -0.916752 -0.877265 7 O -0.870028 -0.845289 8 O -0.806927 -0.725387 9 O -0.787876 -0.763339 10 O -0.716403 -0.688455 11 O -0.653329 -0.584944 12 O -0.620954 -0.557404 13 O -0.609331 -0.553355 14 O -0.586247 -0.580651 15 O -0.563400 -0.506630 16 O -0.544240 -0.498982 17 O -0.535610 -0.487316 18 O -0.528071 -0.495998 19 O -0.518409 -0.443261 20 O -0.494427 -0.437656 21 O -0.475219 -0.434421 22 O -0.468363 -0.425739 23 O -0.454659 -0.355038 24 O -0.449174 -0.417480 25 O -0.406913 -0.288773 26 O -0.399314 -0.284490 27 O -0.365660 -0.389279 28 O -0.358144 -0.384335 29 O -0.326894 -0.276467 30 V -0.004163 -0.254793 31 V -0.001282 -0.276164 32 V 0.010809 -0.144262 33 V 0.030092 -0.154830 34 V 0.044791 -0.118383 35 V 0.083881 -0.235330 36 V 0.111869 -0.148574 37 V 0.123855 -0.198496 38 V 0.133831 -0.196865 39 V 0.157411 -0.230091 40 V 0.164681 -0.216535 41 V 0.169250 -0.171562 42 V 0.174045 -0.205512 43 V 0.176341 -0.223994 44 V 0.182978 -0.226079 45 V 0.190662 -0.240662 46 V 0.195697 -0.245645 47 V 0.199527 -0.257423 48 V 0.204691 -0.250329 49 V 0.207745 -0.124742 50 V 0.209757 -0.210409 51 V 0.213702 -0.150379 52 V 0.215515 -0.228866 53 V 0.218246 -0.228638 54 V 0.221870 -0.191978 55 V 0.229672 -0.122882 56 V 0.233686 -0.106178 57 V 0.265554 -0.030367 Total kinetic energy from orbitals=-3.436860828786D+01 Exact polarizability: 142.004 -3.493 102.848 8.199 -0.301 38.568 Approx polarizability: 106.384 -5.833 95.491 10.279 -0.277 30.847 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3356 -0.9071 -0.1239 0.1689 0.8234 1.2076 Low frequencies --- 45.9990 115.7167 147.1513 Diagonal vibrational polarizability: 36.9010241 35.4696938 54.4106422 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 -- 45.9985 115.7166 147.1512 Red. masses -- 5.4263 4.9237 3.6114 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5122 3.4699 5.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 0.04 0.03 0.03 0.07 0.06 -0.17 2 6 0.01 0.00 0.10 0.02 0.01 0.20 0.09 0.01 -0.10 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 0.04 -0.05 0.08 4 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 0.09 5 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 -0.04 -0.02 0.16 6 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 0.04 0.03 7 1 -0.02 0.04 0.32 0.04 0.04 0.06 0.11 0.11 -0.36 8 1 0.03 0.00 0.16 0.02 0.00 0.36 0.15 0.02 -0.19 9 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 -0.10 -0.03 0.28 10 1 -0.06 0.04 0.17 0.08 0.07 -0.42 -0.03 0.07 0.05 11 16 0.09 0.01 0.04 -0.04 -0.08 0.01 -0.02 0.02 -0.05 12 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 -0.08 -0.01 -0.04 13 8 -0.14 0.12 0.29 -0.03 0.20 0.00 -0.09 0.17 0.02 14 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 0.01 -0.09 -0.09 15 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 -0.26 -0.12 16 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 -0.03 -0.03 -0.27 17 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 0.07 -0.10 0.16 18 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 0.17 -0.32 0.11 19 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 0.09 -0.04 0.39 4 5 6 A A A Frequencies -- 236.7251 270.8299 296.4904 Red. masses -- 3.8997 4.8840 5.1599 Frc consts -- 0.1288 0.2111 0.2672 IR Inten -- 13.4757 3.1996 19.9478 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 2 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 3 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 4 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 5 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 6 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 7 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 8 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 11 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 12 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 13 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 14 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 15 1 0.15 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 16 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 17 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 18 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 19 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 7 8 9 A A A Frequencies -- 341.1348 351.3895 431.1061 Red. masses -- 3.8769 4.5262 3.4647 Frc consts -- 0.2658 0.3293 0.3794 IR Inten -- 7.5899 13.1051 39.4795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 2 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 3 6 -0.03 0.16 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 4 6 0.06 0.18 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 5 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 6 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 7 1 -0.04 -0.17 0.02 0.08 0.12 0.16 0.02 -0.07 0.12 8 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 -0.08 -0.03 0.21 9 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 10 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 11 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 12 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.02 0.10 -0.15 13 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 14 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 15 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 16 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 17 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 18 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 19 1 0.13 0.10 -0.02 -0.23 0.01 -0.12 0.20 0.08 0.41 10 11 12 A A A Frequencies -- 445.6892 468.6378 558.3329 Red. masses -- 3.0386 3.5926 4.0348 Frc consts -- 0.3556 0.4649 0.7411 IR Inten -- 9.8491 0.2448 5.8610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 -0.19 0.07 -0.11 2 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 -0.13 -0.05 0.07 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 -0.08 -0.04 -0.07 4 6 -0.06 0.01 0.26 -0.10 0.02 0.02 0.15 -0.01 0.09 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 0.09 0.15 -0.06 6 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 0.03 0.09 0.10 7 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 -0.18 0.02 -0.30 8 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 -0.08 -0.04 0.24 9 1 0.01 0.04 -0.21 0.02 0.02 -0.43 0.04 0.15 -0.26 10 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 0.11 -0.07 0.28 11 16 0.04 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.01 12 8 0.10 0.04 -0.03 0.11 0.07 -0.08 0.08 0.13 -0.07 13 8 0.00 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 14 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 0.12 -0.15 0.10 15 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 0.20 -0.34 0.05 16 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 0.07 -0.09 -0.07 17 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 -0.03 -0.11 -0.06 18 1 0.09 -0.11 -0.03 0.27 0.15 -0.07 -0.05 -0.36 -0.05 19 1 0.07 -0.02 0.05 0.03 0.00 -0.08 -0.02 -0.04 0.22 13 14 15 A A A Frequencies -- 578.4988 643.6154 692.2518 Red. masses -- 5.4972 7.6995 4.5193 Frc consts -- 1.0839 1.8792 1.2760 IR Inten -- 5.6281 72.1243 23.6796 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 3 6 -0.18 -0.03 0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 4 6 -0.14 -0.02 0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 5 6 0.08 -0.25 -0.06 0.00 0.06 -0.05 0.06 0.02 0.08 6 6 0.22 0.02 0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 7 1 0.09 -0.15 -0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 8 1 -0.01 0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 9 1 0.11 -0.22 -0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 10 1 0.11 0.15 0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 11 16 -0.02 0.00 0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 12 8 0.09 0.02 -0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 13 8 0.01 0.01 -0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 14 6 -0.09 0.11 -0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 15 1 -0.04 -0.10 -0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 16 1 -0.11 0.16 -0.24 0.03 0.09 -0.17 0.25 0.04 0.05 17 6 -0.09 -0.19 -0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 18 1 -0.15 -0.26 -0.07 -0.01 -0.09 0.00 0.21 0.08 -0.10 19 1 -0.09 -0.17 -0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 743.0718 798.4260 831.0053 Red. masses -- 4.8019 1.2224 5.2343 Frc consts -- 1.5622 0.4591 2.1297 IR Inten -- 26.7937 50.0163 8.1698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 -0.08 0.12 -0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 -0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 -0.01 0.03 -0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 5 6 0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 0.05 -0.02 -0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 7 1 -0.07 -0.15 0.11 0.08 0.04 -0.55 0.31 0.02 0.02 8 1 -0.14 0.11 -0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 9 1 -0.01 -0.06 0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 1 0.02 -0.01 0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 11 16 0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 12 8 0.06 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 13 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 -0.20 -0.37 0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 15 1 -0.25 -0.05 0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 16 1 -0.20 -0.39 0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 17 6 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 18 1 0.13 0.08 -0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 19 1 0.02 -0.02 -0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 20 21 A A A Frequencies -- 862.7793 881.2920 902.3395 Red. masses -- 1.7950 2.9453 1.4706 Frc consts -- 0.7872 1.3478 0.7055 IR Inten -- 82.8568 5.0354 11.7387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 0.02 0.01 -0.03 0.01 0.00 -0.04 2 6 0.02 -0.07 0.03 0.08 -0.16 -0.04 -0.02 0.05 -0.10 3 6 0.03 -0.03 -0.01 0.06 -0.07 0.00 -0.02 0.00 0.02 4 6 0.00 0.03 -0.08 -0.01 0.10 0.04 0.02 0.00 -0.07 5 6 0.01 -0.01 -0.03 0.06 0.14 0.06 -0.03 -0.01 0.09 6 6 0.03 0.02 0.02 0.09 0.02 0.02 -0.03 -0.02 0.06 7 1 0.03 0.07 -0.35 0.03 0.07 0.20 -0.04 -0.05 0.24 8 1 0.11 -0.04 -0.25 0.18 -0.15 0.27 -0.11 0.01 0.53 9 1 -0.01 -0.02 0.19 0.23 0.17 -0.21 0.06 0.03 -0.54 10 1 0.05 0.03 -0.15 0.18 -0.09 -0.04 0.01 0.03 -0.41 11 16 0.03 -0.01 -0.04 0.02 0.02 0.00 0.00 0.00 -0.01 12 8 -0.01 0.00 0.01 -0.02 0.02 0.01 0.01 0.01 -0.01 13 8 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 14 6 -0.05 0.09 0.17 -0.22 0.01 -0.06 0.04 0.01 0.06 15 1 -0.21 -0.51 0.11 -0.24 0.27 -0.02 -0.08 -0.19 0.05 16 1 -0.07 0.29 -0.49 -0.42 -0.06 0.17 0.11 0.07 -0.13 17 6 -0.01 -0.02 0.02 -0.08 -0.15 -0.02 0.03 -0.02 0.04 18 1 -0.03 0.07 0.03 -0.10 0.00 -0.01 0.09 0.18 0.00 19 1 -0.08 -0.05 -0.07 -0.30 -0.19 -0.10 -0.09 -0.07 -0.13 22 23 24 A A A Frequencies -- 949.1139 971.5982 984.8701 Red. masses -- 1.5612 1.7188 1.7033 Frc consts -- 0.8286 0.9560 0.9734 IR Inten -- 8.7948 6.7337 0.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 2 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 0.01 0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 6 6 0.01 0.02 -0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 7 1 -0.03 0.02 0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 8 1 0.08 -0.01 -0.37 -0.01 -0.06 0.40 0.04 0.03 -0.40 9 1 0.03 0.02 -0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 10 1 -0.03 0.00 0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 11 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 13 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 14 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 15 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 16 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 17 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 18 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 19 1 0.20 0.16 0.23 0.24 0.21 0.33 -0.07 -0.06 -0.10 25 26 27 A A A Frequencies -- 1048.1344 1067.9625 1084.5439 Red. masses -- 1.8465 6.4918 2.4177 Frc consts -- 1.1952 4.3624 1.6755 IR Inten -- 78.8504 151.1731 79.0203 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 2 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 3 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 4 6 0.05 0.08 -0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 5 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 6 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 7 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 0.03 0.11 0.02 8 1 0.15 0.01 -0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 9 1 0.09 -0.02 -0.08 0.21 0.00 0.05 -0.11 -0.05 -0.07 10 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 11 16 -0.05 0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 12 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 13 8 0.08 0.00 0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 14 6 0.01 0.02 0.03 0.04 0.01 -0.03 0.03 0.01 0.03 15 1 0.65 -0.06 -0.12 0.09 0.11 -0.03 0.59 -0.06 -0.11 16 1 -0.60 -0.03 0.04 -0.20 -0.03 0.10 -0.52 -0.04 0.06 17 6 -0.06 0.04 0.02 -0.03 0.07 0.01 0.16 -0.10 -0.14 18 1 0.09 -0.09 -0.04 0.30 -0.03 -0.12 -0.20 -0.02 0.04 19 1 -0.10 0.04 0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 28 29 30 A A A Frequencies -- 1103.8946 1131.3066 1150.4244 Red. masses -- 2.5013 1.3003 1.4236 Frc consts -- 1.7959 0.9805 1.1101 IR Inten -- 7.0776 20.5606 8.3760 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.01 -0.01 0.02 0.00 0.09 -0.03 0.01 2 6 0.09 0.00 0.02 -0.01 0.00 0.00 -0.05 -0.08 -0.01 3 6 -0.07 0.07 -0.02 -0.01 -0.02 0.02 0.03 0.01 0.01 4 6 -0.02 -0.11 -0.05 0.01 0.01 0.00 0.02 0.03 0.01 5 6 0.08 0.03 0.03 -0.01 -0.01 0.00 -0.06 0.04 -0.01 6 6 -0.02 0.11 0.01 -0.01 -0.03 0.00 0.08 0.06 0.01 7 1 0.12 0.14 0.02 0.01 0.05 0.01 -0.08 -0.41 -0.04 8 1 -0.39 -0.06 -0.07 0.18 0.02 0.03 -0.46 -0.13 -0.06 9 1 -0.43 -0.02 -0.11 0.13 0.00 0.02 -0.40 0.00 -0.04 10 1 0.15 -0.12 0.00 -0.03 0.01 0.00 -0.27 0.51 0.00 11 16 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.10 -0.04 -0.09 0.04 0.01 -0.09 -0.01 0.01 0.00 13 8 -0.05 0.00 -0.05 -0.02 0.00 -0.02 0.00 0.00 0.00 14 6 -0.04 0.03 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 15 1 0.50 0.02 -0.11 0.04 0.03 -0.01 -0.12 -0.02 0.03 16 1 -0.34 0.01 -0.03 0.00 -0.01 0.01 0.03 -0.01 0.03 17 6 -0.12 0.04 0.12 -0.03 0.01 0.09 0.01 -0.02 0.00 18 1 0.09 0.10 0.01 -0.68 0.01 0.34 -0.15 -0.03 0.07 19 1 -0.21 -0.02 0.04 0.48 -0.01 -0.34 0.07 -0.02 -0.08 31 32 33 A A A Frequencies -- 1156.8162 1199.9688 1236.7235 Red. masses -- 1.4213 1.1319 1.2291 Frc consts -- 1.1206 0.9603 1.1076 IR Inten -- 9.0900 55.0024 25.8083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 3 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 5 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 7 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 8 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 9 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 10 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 11 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 12 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 15 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 16 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 17 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 18 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 19 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 34 35 36 A A A Frequencies -- 1245.8822 1265.0915 1268.5719 Red. masses -- 1.2913 1.2158 1.1283 Frc consts -- 1.1810 1.1465 1.0698 IR Inten -- 29.8932 18.1749 25.9744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.04 0.00 0.01 -0.02 0.00 0.00 2 6 0.01 0.01 0.00 -0.04 -0.03 0.00 0.03 0.01 0.00 3 6 -0.08 -0.02 -0.02 -0.03 -0.01 -0.02 0.01 0.02 0.01 4 6 0.06 -0.05 0.02 0.01 0.02 0.00 -0.01 0.01 0.00 5 6 0.08 0.01 0.01 -0.02 0.02 0.00 0.01 -0.02 0.00 6 6 -0.04 0.01 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 7 1 0.00 0.00 0.00 0.12 0.20 0.02 -0.07 -0.11 -0.02 8 1 0.28 0.04 0.04 0.13 -0.01 0.00 0.04 0.02 0.00 9 1 0.07 0.01 0.01 -0.18 0.00 -0.03 -0.01 -0.02 0.00 10 1 -0.34 0.42 -0.01 0.05 -0.03 0.00 -0.02 0.01 0.00 11 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.02 0.00 0.00 -0.05 0.01 -0.01 0.04 -0.02 0.01 15 1 -0.31 0.26 0.09 0.18 -0.11 -0.06 -0.10 0.13 0.04 16 1 -0.45 0.04 -0.21 0.28 -0.01 0.09 -0.14 0.01 -0.10 17 6 -0.01 0.01 0.02 -0.05 0.01 0.04 0.04 0.06 0.03 18 1 0.27 0.11 -0.10 0.50 -0.26 -0.21 -0.05 -0.67 0.03 19 1 0.27 0.05 -0.05 0.40 -0.03 -0.47 -0.44 -0.17 -0.48 37 38 39 A A A Frequencies -- 1272.8019 1294.0738 1354.0717 Red. masses -- 1.8528 1.5682 4.1414 Frc consts -- 1.7685 1.5473 4.4738 IR Inten -- 24.7858 39.5799 5.3735 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 2 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 3 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 4 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 5 6 0.00 0.07 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 6 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 7 1 0.05 0.09 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 8 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 9 1 0.65 0.13 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 15 1 0.06 -0.14 -0.05 -0.19 0.09 0.07 0.05 -0.03 -0.05 16 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 17 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 18 1 0.00 -0.14 0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 19 1 0.04 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 40 41 42 A A A Frequencies -- 1490.1670 1532.2292 1638.6431 Red. masses -- 4.9333 5.0429 10.4077 Frc consts -- 6.4544 6.9755 16.4655 IR Inten -- 14.7038 38.9383 4.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 5 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 6 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 7 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 8 1 0.04 0.16 0.01 0.46 0.10 0.06 0.10 -0.09 0.00 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 10 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 15 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 16 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 17 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 18 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 19 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 43 44 45 A A A Frequencies -- 1649.8613 2652.9494 2655.6157 Red. masses -- 10.9568 1.0842 1.0857 Frc consts -- 17.5723 4.4960 4.5113 IR Inten -- 16.8036 73.6594 81.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 -0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.01 0.01 -0.01 -0.04 -0.07 0.00 0.01 0.03 15 1 0.04 -0.02 -0.03 0.16 -0.08 0.73 -0.06 0.03 -0.27 16 1 0.00 0.00 0.02 -0.04 0.53 0.15 0.01 -0.20 -0.06 17 6 -0.03 0.00 -0.01 0.01 -0.01 0.02 0.03 -0.04 0.06 18 1 -0.02 -0.07 0.02 -0.11 0.00 -0.27 -0.29 -0.01 -0.70 19 1 0.12 0.02 -0.01 -0.03 0.19 -0.04 -0.09 0.54 -0.10 46 47 48 A A A Frequencies -- 2720.0825 2734.2344 2747.4060 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6262 4.7568 IR Inten -- 60.5282 89.8675 13.4535 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 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 8 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.34 -0.08 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 15 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 16 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.04 0.02 17 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.03 0.55 -0.02 0.00 -0.04 0.01 0.00 0.02 19 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.0857 2757.7952 2766.7364 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8024 4.8670 IR Inten -- 65.5598 213.3330 135.4233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 8 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 9 1 0.04 -0.32 -0.02 -0.08 0.72 0.04 -0.06 0.49 0.03 10 1 0.48 0.36 0.08 0.15 0.11 0.03 0.41 0.31 0.07 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 16 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 19 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.022422621.007093181.20786 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00616 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42565 0.68857 0.56731 Zero-point vibrational energy 356045.4 (Joules/Mol) 85.09689 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.18 166.49 211.72 340.59 389.66 (Kelvin) 426.58 490.82 505.57 620.26 641.25 674.26 803.32 832.33 926.02 995.99 1069.11 1148.76 1195.63 1241.35 1267.98 1298.26 1365.56 1397.91 1417.01 1508.03 1536.56 1560.41 1588.26 1627.70 1655.20 1664.40 1726.49 1779.37 1792.54 1820.18 1825.19 1831.28 1861.88 1948.20 2144.02 2204.53 2357.64 2373.78 3817.00 3820.83 3913.59 3933.95 3952.90 3959.63 3967.85 3980.71 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.144999 Thermal correction to Enthalpy= 0.145943 Thermal correction to Gibbs Free Energy= 0.100419 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.988 36.541 95.813 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.341 Vibration 1 0.595 1.979 4.982 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.121 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.646220D-46 -46.189619 -106.355529 Total V=0 0.153729D+17 16.186757 37.271385 Vib (Bot) 0.846637D-60 -60.072303 -138.321589 Vib (Bot) 1 0.449580D+01 0.652807 1.503143 Vib (Bot) 2 0.176774D+01 0.247418 0.569702 Vib (Bot) 3 0.137909D+01 0.139591 0.321421 Vib (Bot) 4 0.829535D+00 -0.081165 -0.186890 Vib (Bot) 5 0.713288D+00 -0.146735 -0.337870 Vib (Bot) 6 0.642688D+00 -0.192000 -0.442096 Vib (Bot) 7 0.543925D+00 -0.264461 -0.608944 Vib (Bot) 8 0.524583D+00 -0.280186 -0.645152 Vib (Bot) 9 0.403818D+00 -0.393814 -0.906791 Vib (Bot) 10 0.386112D+00 -0.413287 -0.951629 Vib (Bot) 11 0.360337D+00 -0.443291 -1.020715 Vib (Bot) 12 0.278821D+00 -0.554675 -1.277187 Vib (Bot) 13 0.263806D+00 -0.578716 -1.332543 Vib (V=0) 0.201406D+03 2.304073 5.305325 Vib (V=0) 1 0.502352D+01 0.701008 1.614130 Vib (V=0) 2 0.233709D+01 0.368676 0.848907 Vib (V=0) 3 0.196693D+01 0.293788 0.676473 Vib (V=0) 4 0.146857D+01 0.166895 0.384289 Vib (V=0) 5 0.137108D+01 0.137063 0.315598 Vib (V=0) 6 0.131428D+01 0.118687 0.273287 Vib (V=0) 7 0.123882D+01 0.093008 0.214159 Vib (V=0) 8 0.122470D+01 0.088029 0.202694 Vib (V=0) 9 0.114270D+01 0.057934 0.133398 Vib (V=0) 10 0.113173D+01 0.053743 0.123747 Vib (V=0) 11 0.111631D+01 0.047786 0.110032 Vib (V=0) 12 0.107249D+01 0.030392 0.069980 Vib (V=0) 13 0.106533D+01 0.027482 0.063281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891599D+06 5.950170 13.700772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029694 -0.000012099 0.000004183 2 6 -0.000028154 -0.000023016 -0.000014715 3 6 0.000025728 -0.000034201 0.000002333 4 6 -0.000018761 0.000032396 0.000019154 5 6 -0.000008570 0.000036570 -0.000009053 6 6 0.000008425 0.000014916 -0.000000670 7 1 0.000005377 0.000000329 0.000001020 8 1 -0.000002687 0.000002750 -0.000000392 9 1 -0.000003491 -0.000006298 0.000003779 10 1 0.000010394 0.000002376 0.000001556 11 16 0.000093968 -0.000030193 -0.000036117 12 8 -0.000053429 0.000087396 0.000034637 13 8 -0.000000718 0.000006618 0.000007164 14 6 -0.000066214 -0.000095439 0.000017935 15 1 0.000021930 0.000018525 -0.000001598 16 1 -0.000016151 0.000014364 0.000000597 17 6 -0.000049795 -0.000048382 -0.000094883 18 1 0.000035516 0.000025661 0.000048612 19 1 0.000016940 0.000007725 0.000016458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095439 RMS 0.000033735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077846 RMS 0.000016656 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04166 0.04468 Eigenvalues --- 0.06090 0.07071 0.08311 0.08369 0.08940 Eigenvalues --- 0.09098 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14166 0.14530 0.15187 0.15631 0.16198 Eigenvalues --- 0.16383 0.19382 0.21241 0.24578 0.25086 Eigenvalues --- 0.25235 0.25795 0.26356 0.26460 0.27384 Eigenvalues --- 0.27935 0.28122 0.33869 0.38437 0.40287 Eigenvalues --- 0.48160 0.49187 0.52692 0.53114 0.53604 Eigenvalues --- 0.68705 Angle between quadratic step and forces= 57.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026789 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 -0.00004 0.00000 -0.00010 -0.00010 2.63825 R2 2.64471 -0.00003 0.00000 -0.00002 -0.00002 2.64469 R3 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05685 R4 2.64712 0.00000 0.00000 0.00007 0.00007 2.64719 R5 2.05884 0.00000 0.00000 0.00002 0.00002 2.05886 R6 2.66189 -0.00003 0.00000 -0.00011 -0.00011 2.66178 R7 2.83900 -0.00001 0.00000 -0.00012 -0.00012 2.83888 R8 2.65588 -0.00002 0.00000 0.00002 0.00002 2.65590 R9 2.80359 0.00001 0.00000 0.00000 0.00000 2.80359 R10 2.63732 -0.00003 0.00000 -0.00008 -0.00008 2.63724 R11 2.05668 0.00001 0.00000 0.00004 0.00004 2.05672 R12 2.05844 -0.00001 0.00000 -0.00003 -0.00003 2.05841 R13 3.17274 0.00007 0.00000 0.00039 0.00039 3.17314 R14 2.76838 0.00000 0.00000 -0.00001 -0.00001 2.76838 R15 3.47934 0.00008 0.00000 0.00050 0.00050 3.47985 R16 2.70771 -0.00004 0.00000 -0.00016 -0.00016 2.70755 R17 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 R18 2.08997 -0.00001 0.00000 -0.00012 -0.00012 2.08984 R19 2.09174 0.00006 0.00000 0.00027 0.00027 2.09201 R20 2.09523 0.00000 0.00000 0.00003 0.00003 2.09525 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09524 0.00000 0.00000 -0.00001 -0.00001 2.09523 A3 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 A4 2.09840 0.00000 0.00000 0.00003 0.00003 2.09843 A5 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A6 2.09337 0.00000 0.00000 -0.00003 -0.00003 2.09334 A7 2.09512 -0.00001 0.00000 -0.00002 -0.00002 2.09510 A8 2.10693 -0.00001 0.00000 -0.00009 -0.00009 2.10684 A9 2.08047 0.00002 0.00000 0.00010 0.00010 2.08057 A10 2.08229 -0.00001 0.00000 -0.00004 -0.00004 2.08226 A11 2.10375 0.00001 0.00000 0.00015 0.00015 2.10391 A12 2.09671 -0.00001 0.00000 -0.00011 -0.00011 2.09660 A13 2.09954 0.00001 0.00000 0.00006 0.00006 2.09960 A14 2.09369 0.00000 0.00000 -0.00002 -0.00002 2.09368 A15 2.08992 -0.00001 0.00000 -0.00005 -0.00005 2.08987 A16 2.09818 0.00000 0.00000 -0.00003 -0.00003 2.09815 A17 2.09275 0.00000 0.00000 0.00005 0.00005 2.09280 A18 2.09225 0.00000 0.00000 -0.00001 -0.00001 2.09224 A19 1.91227 0.00000 0.00000 -0.00022 -0.00022 1.91205 A20 1.77645 -0.00002 0.00000 0.00001 0.00001 1.77646 A21 1.80196 0.00000 0.00000 -0.00008 -0.00008 1.80188 A22 2.08421 0.00001 0.00000 -0.00008 -0.00008 2.08414 A23 1.98121 -0.00001 0.00000 -0.00004 -0.00004 1.98117 A24 1.91799 0.00001 0.00000 0.00017 0.00017 1.91816 A25 1.96192 0.00000 0.00000 -0.00008 -0.00008 1.96184 A26 1.89562 -0.00002 0.00000 -0.00051 -0.00051 1.89511 A27 1.87167 0.00002 0.00000 0.00013 0.00013 1.87180 A28 1.82797 0.00001 0.00000 0.00033 0.00033 1.82830 A29 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A30 1.96454 0.00002 0.00000 0.00023 0.00023 1.96476 A31 1.97768 0.00002 0.00000 0.00019 0.00019 1.97787 A32 1.91536 -0.00001 0.00000 -0.00006 -0.00006 1.91530 A33 1.79464 -0.00001 0.00000 0.00002 0.00002 1.79466 A34 1.90273 -0.00002 0.00000 -0.00049 -0.00049 1.90223 D1 -0.01326 0.00000 0.00000 -0.00003 -0.00003 -0.01328 D2 3.12609 0.00000 0.00000 0.00000 0.00000 3.12609 D3 3.13426 0.00000 0.00000 -0.00002 -0.00002 3.13424 D4 -0.00958 0.00000 0.00000 0.00000 0.00000 -0.00957 D5 0.01091 0.00000 0.00000 -0.00004 -0.00004 0.01087 D6 -3.13219 0.00000 0.00000 -0.00003 -0.00003 -3.13221 D7 -3.13660 0.00000 0.00000 -0.00005 -0.00005 -3.13665 D8 0.00348 0.00000 0.00000 -0.00003 -0.00003 0.00345 D9 0.00039 0.00000 0.00000 0.00012 0.00012 0.00051 D10 3.10256 0.00000 0.00000 -0.00004 -0.00004 3.10252 D11 -3.13896 0.00000 0.00000 0.00009 0.00009 -3.13886 D12 -0.03679 0.00000 0.00000 -0.00006 -0.00006 -0.03685 D13 0.01470 0.00000 0.00000 -0.00014 -0.00014 0.01456 D14 -3.09537 0.00000 0.00000 -0.00050 -0.00050 -3.09587 D15 -3.08807 0.00000 0.00000 0.00002 0.00002 -3.08805 D16 0.08505 0.00000 0.00000 -0.00035 -0.00035 0.08471 D17 -2.26273 0.00001 0.00000 0.00037 0.00037 -2.26237 D18 1.89220 0.00000 0.00000 0.00022 0.00022 1.89243 D19 -0.27693 0.00001 0.00000 0.00056 0.00056 -0.27637 D20 0.83976 0.00001 0.00000 0.00021 0.00021 0.83997 D21 -1.28849 0.00000 0.00000 0.00007 0.00007 -1.28842 D22 2.82557 0.00001 0.00000 0.00040 0.00040 2.82597 D23 -0.01707 0.00000 0.00000 0.00007 0.00007 -0.01700 D24 3.13317 0.00000 0.00000 0.00015 0.00015 3.13333 D25 3.09312 0.00000 0.00000 0.00044 0.00044 3.09356 D26 -0.03982 0.00000 0.00000 0.00052 0.00052 -0.03930 D27 -0.70852 0.00001 0.00000 0.00053 0.00053 -0.70799 D28 1.41802 -0.00001 0.00000 -0.00002 -0.00002 1.41800 D29 -2.83677 0.00000 0.00000 0.00045 0.00045 -2.83632 D30 2.46486 0.00001 0.00000 0.00017 0.00017 2.46502 D31 -1.69179 -0.00002 0.00000 -0.00039 -0.00039 -1.69218 D32 0.33661 0.00000 0.00000 0.00008 0.00008 0.33669 D33 0.00434 0.00000 0.00000 0.00002 0.00002 0.00436 D34 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D35 3.13730 0.00000 0.00000 -0.00006 -0.00006 3.13724 D36 -0.00278 0.00000 0.00000 -0.00008 -0.00008 -0.00286 D37 -1.43357 0.00000 0.00000 0.00022 0.00022 -1.43336 D38 0.46561 -0.00001 0.00000 0.00006 0.00006 0.46567 D39 0.41625 -0.00001 0.00000 -0.00037 -0.00037 0.41587 D40 -1.72270 0.00000 0.00000 -0.00020 -0.00020 -1.72290 D41 2.59394 -0.00001 0.00000 -0.00040 -0.00040 2.59355 D42 2.39913 -0.00001 0.00000 -0.00063 -0.00063 2.39850 D43 0.26019 0.00000 0.00000 -0.00046 -0.00046 0.25973 D44 -1.70635 -0.00001 0.00000 -0.00066 -0.00066 -1.70701 D45 -1.10373 0.00001 0.00000 0.00004 0.00004 -1.10369 D46 1.05406 0.00003 0.00000 0.00035 0.00035 1.05441 D47 3.07687 -0.00001 0.00000 -0.00023 -0.00023 3.07664 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.054721D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6789 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.465 -DE/DX = 0.0 ! ! R15 R(11,14) 1.8412 -DE/DX = 0.0001 ! ! R16 R(12,17) 1.4329 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R18 R(14,16) 1.106 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1069 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.1087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9004 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0484 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0504 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2297 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8291 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9412 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0416 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.7183 -DE/DX = 0.0 ! ! A9 A(4,3,17) 119.2022 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3065 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.5361 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1326 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2948 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9599 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7435 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2169 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9059 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.8771 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.5648 -DE/DX = 0.0 ! ! A20 A(12,11,14) 101.7828 -DE/DX = 0.0 ! ! A21 A(13,11,14) 103.2445 -DE/DX = 0.0 ! ! A22 A(11,12,17) 119.4165 -DE/DX = 0.0 ! ! A23 A(4,14,11) 113.5149 -DE/DX = 0.0 ! ! A24 A(4,14,15) 109.8925 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.4098 -DE/DX = 0.0 ! ! A26 A(11,14,15) 108.611 -DE/DX = 0.0 ! ! A27 A(11,14,16) 107.2387 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7349 -DE/DX = 0.0 ! ! A29 A(3,17,12) 108.917 -DE/DX = 0.0 ! ! A30 A(3,17,18) 112.5596 -DE/DX = 0.0 ! ! A31 A(3,17,19) 113.3129 -DE/DX = 0.0 ! ! A32 A(12,17,18) 109.7419 -DE/DX = 0.0 ! ! A33 A(12,17,19) 102.8253 -DE/DX = 0.0 ! ! A34 A(18,17,19) 109.0183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7595 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.112 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5798 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.5487 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6253 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.461 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.714 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1997 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0224 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.7636 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.849 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.1077 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8422 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -177.3515 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -176.9333 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8731 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -129.6451 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 108.4151 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -15.8669 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 48.1148 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -73.8249 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 161.8931 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9781 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5177 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.223 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.2813 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -40.5954 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 81.2464 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -162.535 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 141.2259 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -96.9323 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 19.2863 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2488 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6649 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7542 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1596 -DE/DX = 0.0 ! ! D37 D(13,11,12,17) -82.1378 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6772 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 23.8492 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -98.7035 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 148.6221 -DE/DX = 0.0 ! ! D42 D(13,11,14,4) 137.4602 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 14.9076 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) -97.7669 -DE/DX = 0.0 ! ! D45 D(11,12,17,3) -63.2393 -DE/DX = 0.0 ! ! D46 D(11,12,17,18) 60.3931 -DE/DX = 0.0 ! ! 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IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. 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 07 17:06:48 2018.