Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7944. 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 28-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\DA\TS\TS2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -0.80495 -0.29412 0. C -1.64785 0.73025 0.26899 C -2.82079 0.55468 1.11986 C -3.09349 -0.77916 1.64787 C -2.15494 -1.84556 1.30845 C -1.06743 -1.61423 0.53567 H -3.64222 2.50546 0.7375 H 0.07783 -0.16367 -0.62211 H -1.47401 1.72858 -0.13354 C -3.71316 1.57775 1.29232 C -4.2616 -1.0651 2.313 H -2.36738 -2.83752 1.70609 H -0.36317 -2.40926 0.29014 H -4.82824 -0.31553 2.85292 S -5.64885 -0.72328 0.4778 O -5.40039 -1.82551 -0.392 O -5.35058 0.68863 0.31838 H -4.49255 -2.07181 2.63786 H -4.47016 1.59766 2.06872 Add virtual bond connecting atoms O17 and C10 Dist= 3.97D+00. Add virtual bond connecting atoms O17 and H19 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4602 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.1024 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(17,19) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2208 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8868 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.891 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6827 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3497 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9647 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.081 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5005 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0331 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5739 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.587 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4474 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6006 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0392 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3601 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8145 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6629 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.522 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2064 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.6616 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 123.9934 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 100.1317 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.3682 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7957 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.3299 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.4628 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4634 calculate D2E/DX2 analytically ! ! A28 A(10,17,15) 121.3595 calculate D2E/DX2 analytically ! ! A29 A(15,17,19) 113.8318 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3219 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.32 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1154 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2428 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.098 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8063 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.482 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2263 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9526 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.8998 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6625 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.7152 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1862 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.6578 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0941 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2501 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2621 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 113.3901 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -165.6899 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.4749 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -59.3469 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 21.5732 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1515 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9333 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.081 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.0038 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -27.0549 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 175.3739 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3041 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 2.7329 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8321 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4709 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2563 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4406 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 39.9684 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 164.7416 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,10) -102.088 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -134.3416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804954 -0.294118 0.000000 2 6 0 -1.647855 0.730254 0.268989 3 6 0 -2.820789 0.554684 1.119855 4 6 0 -3.093490 -0.779165 1.647866 5 6 0 -2.154941 -1.845563 1.308450 6 6 0 -1.067429 -1.614228 0.535671 7 1 0 -3.642217 2.505457 0.737500 8 1 0 0.077826 -0.163668 -0.622114 9 1 0 -1.474012 1.728584 -0.133537 10 6 0 -3.713163 1.577751 1.292324 11 6 0 -4.261601 -1.065102 2.313001 12 1 0 -2.367384 -2.837522 1.706086 13 1 0 -0.363167 -2.409262 0.290144 14 1 0 -4.828245 -0.315532 2.852923 15 16 0 -5.648855 -0.723284 0.477798 16 8 0 -5.400395 -1.825509 -0.392001 17 8 0 -5.350579 0.688632 0.318383 18 1 0 -4.492550 -2.071811 2.637859 19 1 0 -4.470159 1.597664 2.068722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457261 1.459648 0.000000 4 C 2.861491 2.503899 1.460245 0.000000 5 C 2.437517 2.823552 2.498021 1.460576 0.000000 6 C 1.448629 2.429940 2.849513 2.457485 1.354026 7 H 4.053589 2.710780 2.150919 3.452334 4.633503 8 H 1.087816 2.138022 3.457232 3.948277 3.397219 9 H 2.134665 1.090372 2.182393 3.476336 3.913760 10 C 3.692110 2.455802 1.368482 2.462815 3.761302 11 C 4.229988 3.772659 2.474519 1.374281 2.460947 12 H 3.438142 3.913054 3.472219 2.183450 1.089600 13 H 2.180182 3.392261 3.938693 3.457642 2.136623 14 H 4.932190 4.229097 2.791179 2.162520 3.445714 15 S 4.886292 4.261968 3.169132 2.811062 3.762569 16 O 4.859722 4.588070 3.821700 3.252338 3.664002 17 O 4.661531 3.703287 2.657092 3.002733 4.196961 18 H 4.869996 4.642780 3.463755 2.146716 2.698691 19 H 4.614345 3.457866 2.169926 2.778786 4.218301 6 7 8 9 10 6 C 0.000000 7 H 4.862311 0.000000 8 H 2.180871 4.776138 0.000000 9 H 3.433299 2.462387 2.495501 0.000000 10 C 4.214399 1.083283 4.590121 2.658877 0.000000 11 C 3.696373 3.951548 5.315836 4.643370 2.885695 12 H 2.134526 5.577704 4.306862 5.003164 4.634324 13 H 1.090114 5.925096 2.463612 4.305259 5.303123 14 H 4.604346 3.720169 6.014023 4.934393 2.695069 15 S 4.667611 3.810356 5.858144 4.880031 3.115304 16 O 4.436193 4.808766 5.729361 5.302345 4.155223 17 O 4.867828 2.528836 5.574812 4.038998 2.102433 18 H 4.044753 5.028500 5.929315 5.588847 3.967015 19 H 4.923928 1.811554 5.570194 3.720750 1.084543 11 12 13 14 15 11 C 0.000000 12 H 2.664184 0.000000 13 H 4.593093 2.491021 0.000000 14 H 1.083723 3.705605 5.557739 0.000000 15 S 2.325787 4.092279 5.551237 2.545757 0.000000 16 O 3.031849 3.824303 5.116616 3.624489 1.425897 17 O 2.870533 4.822752 5.871288 2.775801 1.451857 18 H 1.082743 2.443531 4.762084 1.800961 2.796682 19 H 2.682069 4.921793 6.007177 2.098456 3.050764 16 17 18 19 16 O 0.000000 17 O 2.613050 0.000000 18 H 3.172522 3.706242 0.000000 19 H 4.317246 2.159899 3.713417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778395 0.149593 -0.767163 2 6 0 1.935494 1.173965 -0.498174 3 6 0 0.762560 0.998395 0.352692 4 6 0 0.489859 -0.335454 0.880703 5 6 0 1.428408 -1.401852 0.541287 6 6 0 2.515920 -1.170517 -0.231492 7 1 0 -0.058868 2.949168 -0.029663 8 1 0 3.661175 0.280043 -1.389277 9 1 0 2.109337 2.172295 -0.900700 10 6 0 -0.129814 2.021462 0.525161 11 6 0 -0.678252 -0.621391 1.545838 12 1 0 1.215965 -2.393811 0.938923 13 1 0 3.220182 -1.965551 -0.477019 14 1 0 -1.244896 0.128179 2.085760 15 16 0 -2.065506 -0.279573 -0.289365 16 8 0 -1.817046 -1.381798 -1.159164 17 8 0 -1.767230 1.132343 -0.448780 18 1 0 -0.909201 -1.628100 1.870696 19 1 0 -0.886810 2.041375 1.301559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576112 0.8107398 0.6888984 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.250405638539 0.282689895462 -1.449727947809 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 3.657553588392 2.218472431180 -0.941412405050 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 1.441029556958 1.886693210581 0.666491310734 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 0.925699354716 -0.633916102844 1.664287495885 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 2.699299930145 -2.649116268742 1.022884210765 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 4.754399775691 -2.211956470593 -0.437456460480 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 -0.111244406662 5.573119925594 -0.056054924806 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 6.918618073744 0.529204672093 -2.625353031243 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 3.986069245576 4.105042721935 -1.702076306416 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.245312914158 3.820009653550 0.992410487147 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.281710527255 -1.174258727537 2.921210487282 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.297840844213 -4.523647114417 1.774307351342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.085262083827 -3.714352994855 -0.901435248709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.352512504302 0.242223288224 3.941515200402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903240665010 -0.528316324326 -0.546820580968 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.433719306793 -2.611219710415 -2.190502481626 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.339580717149 2.139818239191 -0.848071272442 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.718140884959 -3.076663033728 3.535103139359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675828037906 3.857639767809 2.459590077267 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 341.0649536400 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) = -0.540821938370E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 0.9998 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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16685 -1.09744 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77304 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49621 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02268 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15868 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16685 -1.09744 -1.08152 -1.01590 -0.98977 1 1 C 1S 0.01506 0.27701 -0.16382 0.36627 0.17678 2 1PX -0.00851 -0.09261 0.04621 -0.03899 -0.04932 3 1PY -0.00031 -0.00297 0.00637 -0.04772 0.13495 4 1PZ 0.00494 0.06173 -0.03267 0.03949 -0.00467 5 2 C 1S 0.02356 0.30734 -0.15123 0.14489 0.38240 6 1PX -0.01037 -0.03227 -0.00483 0.13183 -0.03104 7 1PY -0.00768 -0.09038 0.05323 -0.10971 0.01346 8 1PZ 0.00674 0.04646 -0.01379 -0.05442 0.01745 9 3 C 1S 0.06822 0.38394 -0.10937 -0.27890 0.29202 10 1PX -0.02354 0.01064 -0.04872 0.16614 0.03744 11 1PY -0.01772 -0.05943 0.03620 -0.04581 0.19160 12 1PZ 0.00482 -0.00588 0.01388 -0.08310 -0.08854 13 4 C 1S 0.09727 0.38058 -0.12651 -0.27193 -0.31000 14 1PX -0.03425 0.03688 -0.04711 0.15043 0.04019 15 1PY 0.00678 0.03574 0.01153 -0.08257 0.18565 16 1PZ -0.00918 -0.04395 0.02567 -0.06011 -0.06054 17 5 C 1S 0.03680 0.30308 -0.16211 0.15005 -0.36705 18 1PX -0.01454 0.00720 -0.01901 0.15421 0.04006 19 1PY 0.01571 0.10464 -0.04549 -0.00645 -0.01962 20 1PZ 0.00064 -0.03301 0.02461 -0.09606 -0.01962 21 6 C 1S 0.01746 0.28027 -0.16916 0.37495 -0.15792 22 1PX -0.00949 -0.07618 0.03868 -0.01538 0.08765 23 1PY 0.00541 0.07247 -0.03894 0.06649 0.07892 24 1PZ 0.00376 0.03011 -0.01484 -0.00702 -0.07869 25 7 H 1S 0.01080 0.06886 -0.00165 -0.11760 0.14626 26 8 H 1S 0.00300 0.07874 -0.04969 0.13847 0.07088 27 9 H 1S 0.00664 0.09600 -0.04532 0.03481 0.17745 28 10 C 1S 0.04411 0.20573 -0.00339 -0.33849 0.31399 29 1PX -0.00053 0.05327 -0.03961 -0.04414 0.08909 30 1PY -0.02950 -0.08542 0.00436 0.08564 -0.03164 31 1PZ -0.00118 -0.00998 0.00105 -0.01454 -0.04008 32 11 C 1S 0.09888 0.18263 -0.02655 -0.30860 -0.30689 33 1PX -0.00115 0.08349 -0.03492 -0.07197 -0.09608 34 1PY 0.01574 0.03648 0.01518 -0.05438 0.02748 35 1PZ -0.04585 -0.04850 0.01268 0.04134 0.04124 36 12 H 1S 0.01327 0.09191 -0.05026 0.03755 -0.16768 37 13 H 1S 0.00366 0.08046 -0.05194 0.14334 -0.06409 38 14 H 1S 0.04546 0.07303 0.00806 -0.13942 -0.09547 39 15 S 1S 0.62509 -0.05913 0.05833 0.03924 -0.00588 40 1PX 0.12199 0.02337 0.01401 -0.03444 -0.01737 41 1PY 0.01086 0.16688 0.42128 0.08148 -0.00056 42 1PZ -0.18346 0.09978 0.09852 -0.05420 -0.04740 43 1D 0 -0.02555 -0.00851 -0.03375 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00703 -0.00484 -0.00459 45 1D-1 0.04964 -0.02973 -0.05371 -0.00610 0.00756 46 1D+2 -0.08187 0.00797 -0.02462 -0.01971 -0.00525 47 1D-2 0.00389 0.01387 0.03386 0.00482 0.00161 48 16 O 1S 0.47504 -0.28159 -0.47914 -0.02382 0.05901 49 1PX -0.02956 0.02663 0.03271 -0.00837 -0.00905 50 1PY 0.22476 -0.07522 -0.09057 0.00981 0.01409 51 1PZ 0.14913 -0.05978 -0.10125 -0.01354 -0.00148 52 17 O 1S 0.39516 0.16870 0.59380 0.15453 0.03061 53 1PX -0.02485 0.01497 -0.04286 -0.05878 0.02203 54 1PY -0.23577 -0.03155 -0.17857 -0.06512 0.01471 55 1PZ 0.00743 0.03341 0.04029 -0.03088 0.00266 56 18 H 1S 0.03501 0.05694 -0.01689 -0.10549 -0.14020 57 19 H 1S 0.02622 0.08192 0.01774 -0.15045 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77304 -0.74641 -0.71335 1 1 C 1S -0.26357 0.30227 0.10910 0.16772 -0.18832 2 1PX 0.03386 0.11958 0.06550 0.05359 -0.07102 3 1PY -0.20571 -0.15389 -0.22697 0.06311 -0.09176 4 1PZ 0.03401 -0.03773 0.02121 -0.05285 0.07415 5 2 C 1S -0.30087 -0.17135 -0.28633 -0.07358 0.10646 6 1PX -0.13931 0.14444 -0.05280 0.15101 -0.18574 7 1PY 0.06889 -0.04309 -0.17303 -0.07635 0.08883 8 1PZ 0.07019 -0.08822 0.08587 -0.08115 0.10141 9 3 C 1S 0.10877 -0.19998 0.21734 -0.14597 0.16047 10 1PX -0.13710 -0.17438 -0.10156 -0.08217 0.11976 11 1PY 0.14113 0.14440 -0.25722 -0.06347 0.03454 12 1PZ 0.04175 0.06554 0.14587 0.06736 -0.08919 13 4 C 1S -0.13621 -0.18334 0.20351 0.16184 -0.13086 14 1PX 0.14823 -0.22233 0.01391 0.04679 -0.09441 15 1PY 0.01983 -0.00047 0.30604 -0.09987 0.13126 16 1PZ -0.08513 0.12752 -0.08081 0.02861 0.05404 17 5 C 1S 0.28024 -0.19861 -0.29887 0.04886 -0.12709 18 1PX 0.16269 0.12114 0.01989 -0.15539 0.18487 19 1PY -0.05306 -0.07505 0.18800 0.06589 -0.06194 20 1PZ -0.08806 -0.06444 -0.06078 0.09164 -0.09876 21 6 C 1S 0.30196 0.27562 0.10351 -0.14671 0.19186 22 1PX -0.08455 0.16798 0.14109 -0.00149 0.04895 23 1PY -0.14295 0.05071 0.14544 0.10897 -0.12681 24 1PZ 0.09580 -0.12553 -0.13066 -0.02706 0.00515 25 7 H 1S 0.16779 0.13579 -0.17391 0.08557 -0.13448 26 8 H 1S -0.12722 0.19356 0.05819 0.12449 -0.15391 27 9 H 1S -0.12570 -0.06552 -0.24985 -0.04262 0.05752 28 10 C 1S 0.36732 0.27442 -0.15001 0.12065 -0.20911 29 1PX 0.01723 -0.09136 0.02578 -0.14438 0.10425 30 1PY -0.00267 0.05760 -0.17514 0.07421 -0.11817 31 1PZ -0.00291 0.05004 0.04923 0.02345 -0.07170 32 11 C 1S -0.33193 0.31799 -0.16507 -0.09033 0.23976 33 1PX -0.02965 -0.09544 0.07798 0.16672 -0.10612 34 1PY 0.00324 0.02333 0.14306 -0.01670 0.00492 35 1PZ 0.01041 0.05891 -0.08023 -0.02336 0.13814 36 12 H 1S 0.11608 -0.07445 -0.25269 0.02447 -0.06671 37 13 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16358 38 14 H 1S -0.13514 0.20960 -0.07437 -0.10498 0.18004 39 15 S 1S -0.04025 0.03297 -0.00678 -0.41636 -0.31012 40 1PX -0.01673 0.03056 0.00519 0.01561 0.02093 41 1PY 0.00273 -0.03437 0.01494 -0.00276 -0.00062 42 1PZ -0.05378 0.07899 -0.02592 -0.08780 -0.00342 43 1D 0 -0.00178 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00823 0.00404 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01052 0.00029 -0.00765 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.06573 -0.01846 -0.00145 0.40033 0.31360 49 1PX -0.00669 0.00849 0.00028 0.03159 0.03585 50 1PY 0.00565 -0.00716 0.00764 -0.14184 -0.15206 51 1PZ -0.01139 0.02218 -0.01042 -0.13653 -0.11191 52 17 O 1S 0.05729 -0.05197 -0.03171 0.41803 0.29723 53 1PX 0.03527 0.04912 -0.00436 0.07439 0.01832 54 1PY 0.03721 0.03398 -0.03257 0.25312 0.15717 55 1PZ 0.00901 0.05788 -0.01114 -0.02180 -0.04158 56 18 H 1S -0.14837 0.15595 -0.17928 -0.06042 0.15027 57 19 H 1S 0.15468 0.19281 -0.06939 0.12467 -0.16435 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 1 1 C 1S 0.03863 -0.03062 -0.19098 0.01713 -0.01865 2 1PX 0.30357 -0.01615 -0.14035 -0.04006 0.10145 3 1PY -0.00749 0.30614 -0.03167 -0.03902 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0.94449 25 7 H 1S 0.85258 26 8 H 1S 0.84639 27 9 H 1S 0.85649 28 10 C 1S 1.13725 29 1PX 0.94288 30 1PY 1.02691 31 1PZ 0.99419 32 11 C 1S 1.12811 33 1PX 1.09160 34 1PY 1.17045 35 1PZ 1.13964 36 12 H 1S 0.83822 37 13 H 1S 0.85746 38 14 H 1S 0.82668 39 15 S 1S 1.87476 40 1PX 0.83048 41 1PY 0.77143 42 1PZ 0.85475 43 1D 0 0.07086 44 1D+1 0.01595 45 1D-1 0.12722 46 1D+2 0.18484 47 1D-2 0.07812 48 16 O 1S 1.87482 49 1PX 1.64455 50 1PY 1.47319 51 1PZ 1.62937 52 17 O 1S 1.88458 53 1PX 1.62487 54 1PY 1.42178 55 1PZ 1.71422 56 18 H 1S 0.82640 57 19 H 1S 0.84890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079198 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808305 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058248 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852578 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846393 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856494 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101230 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838217 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826676 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808405 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621930 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645456 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826398 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848895 Mulliken charges: 1 1 C -0.209113 2 C -0.079198 3 C -0.142137 4 C 0.191695 5 C -0.243074 6 C -0.058248 7 H 0.147422 8 H 0.153607 9 H 0.143506 10 C -0.101230 11 C -0.529796 12 H 0.161783 13 H 0.142541 14 H 0.173324 15 S 1.191595 16 O -0.621930 17 O -0.645456 18 H 0.173602 19 H 0.151105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055505 2 C 0.064308 3 C -0.142137 4 C 0.191695 5 C -0.081291 6 C 0.084293 10 C 0.197297 11 C -0.182870 15 S 1.191595 16 O -0.621930 17 O -0.645456 APT charges: 1 1 C -0.209113 2 C -0.079198 3 C -0.142137 4 C 0.191695 5 C -0.243074 6 C -0.058248 7 H 0.147422 8 H 0.153607 9 H 0.143506 10 C -0.101230 11 C -0.529796 12 H 0.161783 13 H 0.142541 14 H 0.173324 15 S 1.191595 16 O -0.621930 17 O -0.645456 18 H 0.173602 19 H 0.151105 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055505 2 C 0.064308 3 C -0.142137 4 C 0.191695 5 C -0.081291 6 C 0.084293 10 C 0.197297 11 C -0.182870 15 S 1.191595 16 O -0.621930 17 O -0.645456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3990 Z= 2.4972 Tot= 2.8951 N-N= 3.410649536400D+02 E-N=-6.107101262839D+02 KE=-3.438858883788D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166851 -0.910246 2 O -1.097440 -1.073461 3 O -1.081520 -0.901346 4 O -1.015900 -1.014802 5 O -0.989768 -1.004424 6 O -0.902933 -0.910536 7 O -0.846323 -0.860952 8 O -0.773043 -0.778215 9 O -0.746406 -0.663246 10 O -0.713346 -0.678529 11 O -0.633000 -0.623527 12 O -0.610602 -0.581167 13 O -0.591266 -0.608782 14 O -0.564108 -0.457098 15 O -0.542230 -0.411908 16 O -0.534577 -0.438510 17 O -0.527139 -0.524056 18 O -0.517149 -0.439522 19 O -0.510298 -0.510752 20 O -0.496213 -0.483937 21 O -0.478642 -0.444131 22 O -0.454132 -0.442650 23 O -0.439613 -0.332795 24 O -0.433490 -0.429742 25 O -0.424428 -0.287598 26 O -0.399854 -0.381503 27 O -0.378252 -0.372098 28 O -0.341868 -0.293144 29 O -0.310610 -0.335617 30 V -0.035461 -0.293158 31 V -0.008139 -0.172524 32 V 0.022682 -0.138756 33 V 0.031831 -0.272309 34 V 0.045137 -0.197257 35 V 0.093213 -0.224195 36 V 0.104187 -0.046769 37 V 0.140934 -0.216687 38 V 0.143112 -0.210916 39 V 0.158677 -0.229698 40 V 0.169289 -0.198202 41 V 0.181689 -0.213918 42 V 0.187307 -0.207635 43 V 0.193702 -0.211949 44 V 0.206814 -0.223400 45 V 0.208162 -0.236812 46 V 0.212818 -0.253429 47 V 0.214345 -0.248327 48 V 0.214694 -0.242181 49 V 0.223193 -0.221070 50 V 0.224983 -0.220793 51 V 0.226762 -0.233538 52 V 0.233141 -0.242260 53 V 0.284549 -0.064581 54 V 0.293988 -0.120915 55 V 0.300031 -0.096034 56 V 0.305180 -0.103160 57 V 0.335958 -0.038820 Total kinetic energy from orbitals=-3.438858883788D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.500 -5.261 124.260 -19.008 1.588 50.926 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 0.000007915 -0.000017148 0.000001001 2 6 -0.000013803 0.000010728 0.000006460 3 6 0.000027139 0.000006949 -0.000023539 4 6 0.000035034 -0.000006656 -0.000038606 5 6 -0.000005806 -0.000005193 0.000004137 6 6 0.000012143 0.000008233 -0.000006476 7 1 0.000004641 0.000004664 0.000004599 8 1 0.000002320 0.000000616 0.000003177 9 1 -0.000003132 -0.000001169 -0.000004130 10 6 -0.000048142 0.000004430 -0.000016249 11 6 -0.000033644 -0.000011478 0.000065796 12 1 -0.000002639 -0.000000952 -0.000003879 13 1 -0.000000491 0.000000301 -0.000001000 14 1 -0.000011192 0.000003500 -0.000019681 15 16 0.000020738 -0.000055953 0.000024202 16 8 -0.000002210 0.000005239 0.000004101 17 8 0.000036113 0.000042468 0.000025603 18 1 -0.000025322 0.000009703 -0.000026742 19 1 0.000000339 0.000001718 0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065796 RMS 0.000020264 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132376 RMS 0.000029459 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03936 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02664 0.02763 0.02889 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07428 0.08134 0.08682 Eigenvalues --- 0.09757 0.10322 0.10871 0.10939 0.11148 Eigenvalues --- 0.11330 0.13955 0.14790 0.14970 0.16479 Eigenvalues --- 0.19690 0.24030 0.26148 0.26251 0.26428 Eigenvalues --- 0.26928 0.27280 0.27436 0.28033 0.28421 Eigenvalues --- 0.31170 0.40349 0.41843 0.44147 0.46898 Eigenvalues --- 0.49346 0.60790 0.64172 0.67697 0.70873 Eigenvalues --- 0.89947 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 0.70871 0.30528 -0.29602 -0.25682 0.23909 R20 R19 A27 R9 D30 1 0.17497 -0.14883 0.13259 -0.12625 -0.11693 RFO step: Lambda0=1.387396509D-07 Lambda=-2.02941638D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036330 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00002 0.00000 0.00000 0.00000 2.55789 R2 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75946 0.00000 0.00000 0.00017 0.00017 2.75963 R7 2.58606 0.00000 0.00000 -0.00008 -0.00008 2.58598 R8 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R9 2.59701 0.00007 0.00000 0.00000 0.00000 2.59701 R10 2.55874 0.00002 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R14 3.97302 -0.00006 0.00000 0.00110 0.00110 3.97413 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04609 -0.00001 0.00000 -0.00007 -0.00007 2.04601 R18 2.69456 -0.00001 0.00000 -0.00005 -0.00005 2.69451 R19 2.74361 0.00005 0.00000 -0.00006 -0.00006 2.74355 R20 4.08162 0.00000 0.00000 -0.00009 -0.00009 4.08153 A1 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A2 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A3 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A4 2.12376 -0.00001 0.00000 0.00001 0.00001 2.12377 A5 2.11795 0.00001 0.00000 0.00001 0.00001 2.11796 A6 2.04142 0.00001 0.00000 -0.00001 -0.00001 2.04141 A7 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06087 A8 2.10313 0.00007 0.00000 0.00005 0.00005 2.10318 A9 2.11243 -0.00008 0.00000 0.00001 0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12209 -0.00005 0.00000 -0.00002 -0.00002 2.12208 A12 2.10220 0.00004 0.00000 0.00004 0.00004 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00001 0.00000 -0.00001 -0.00001 2.04271 A15 2.11813 0.00001 0.00000 0.00001 0.00001 2.11815 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13290 0.00002 0.00000 0.00002 0.00002 2.13293 A20 1.70452 -0.00013 0.00000 -0.00024 -0.00024 1.70428 A21 2.16409 0.00000 0.00000 0.00006 0.00006 2.16416 A22 1.74763 0.00009 0.00000 0.00056 0.00056 1.74819 A23 1.97865 -0.00002 0.00000 -0.00005 -0.00005 1.97860 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11761 0.00003 0.00000 0.00025 0.00025 2.11786 A26 1.96285 0.00000 0.00000 0.00016 0.00016 1.96300 A27 2.27702 0.00000 0.00000 0.00013 0.00013 2.27715 A28 2.11812 -0.00007 0.00000 0.00005 0.00005 2.11817 A29 1.98674 -0.00004 0.00000 0.00024 0.00024 1.98698 D1 0.02307 0.00001 0.00000 0.00028 0.00028 0.02336 D2 -3.12972 0.00001 0.00000 0.00031 0.00031 -3.12942 D3 -3.12615 0.00001 0.00000 0.00023 0.00023 -3.12592 D4 0.00424 0.00000 0.00000 0.00026 0.00026 0.00449 D5 0.00171 0.00000 0.00000 -0.00016 -0.00016 0.00155 D6 3.13821 0.00000 0.00000 -0.00026 -0.00026 3.13795 D7 -3.13255 0.00000 0.00000 -0.00011 -0.00011 -3.13267 D8 0.00395 0.00000 0.00000 -0.00022 -0.00022 0.00373 D9 -0.03408 -0.00001 0.00000 -0.00005 -0.00005 -0.03413 D10 -3.05258 0.00001 0.00000 -0.00027 -0.00027 -3.05284 D11 3.11825 -0.00001 0.00000 -0.00007 -0.00007 3.11818 D12 0.09975 0.00001 0.00000 -0.00029 -0.00029 0.09946 D13 0.02070 0.00001 0.00000 -0.00029 -0.00029 0.02041 D14 -2.99599 0.00002 0.00000 -0.00050 -0.00050 -2.99649 D15 3.03851 0.00000 0.00000 -0.00007 -0.00007 3.03844 D16 0.02182 0.00001 0.00000 -0.00028 -0.00028 0.02154 D17 0.10929 0.00002 0.00000 -0.00013 -0.00013 0.10917 D18 1.97903 0.00005 0.00000 0.00040 0.00040 1.97943 D19 -2.89183 0.00000 0.00000 -0.00040 -0.00040 -2.89224 D20 -2.90553 0.00004 0.00000 -0.00035 -0.00035 -2.90588 D21 -1.03580 0.00007 0.00000 0.00018 0.00018 -1.03562 D22 0.37652 0.00001 0.00000 -0.00062 -0.00062 0.37590 D23 0.00264 0.00000 0.00000 0.00042 0.00042 0.00306 D24 -3.14043 0.00001 0.00000 0.00043 0.00043 -3.14000 D25 3.02083 -0.00002 0.00000 0.00062 0.00062 3.02145 D26 -0.12224 -0.00001 0.00000 0.00063 0.00063 -0.12161 D27 -0.47220 0.00001 0.00000 0.00100 0.00100 -0.47120 D28 3.06085 -0.00004 0.00000 -0.00033 -0.00033 3.06052 D29 2.79783 0.00003 0.00000 0.00079 0.00079 2.79862 D30 0.04770 -0.00002 0.00000 -0.00054 -0.00054 0.04716 D31 -0.01452 -0.00001 0.00000 -0.00020 -0.00020 -0.01472 D32 3.13236 0.00000 0.00000 -0.00009 -0.00009 3.13227 D33 3.12861 -0.00001 0.00000 -0.00021 -0.00021 3.12840 D34 -0.00769 0.00000 0.00000 -0.00011 -0.00011 -0.00780 D35 0.69758 -0.00001 0.00000 -0.00030 -0.00030 0.69728 D36 2.87528 -0.00001 0.00000 -0.00019 -0.00019 2.87509 D37 -1.78177 0.00000 0.00000 0.00022 0.00022 -1.78155 D38 -2.34470 0.00000 0.00000 0.00019 0.00019 -2.34452 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-3.210075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4602 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,17) 2.1024 -DE/DX = -0.0001 ! ! R15 R(10,19) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R20 R(17,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2208 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8868 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.891 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6827 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3497 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9647 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.081 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5005 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.0331 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.5739 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.587 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4474 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6006 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0392 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3601 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8145 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6629 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2064 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6616 -DE/DX = -0.0001 ! ! A21 A(3,10,19) 123.9934 -DE/DX = 0.0 ! ! A22 A(7,10,17) 100.1317 -DE/DX = 0.0001 ! ! A23 A(7,10,19) 113.3682 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7957 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.3299 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4628 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4634 -DE/DX = 0.0 ! ! A28 A(10,17,15) 121.3595 -DE/DX = -0.0001 ! ! A29 A(15,17,19) 113.8318 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3219 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.32 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1154 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2428 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.098 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.8063 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.482 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2263 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9526 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.8998 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6625 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.7152 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1862 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6578 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0941 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2501 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2621 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 113.3901 -DE/DX = 0.0001 ! ! D19 D(2,3,10,19) -165.6899 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.4749 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -59.3469 -DE/DX = 0.0001 ! ! D22 D(4,3,10,19) 21.5732 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1515 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9333 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.081 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.0038 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0549 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 175.3739 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3041 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 2.7329 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8321 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4709 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2563 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4406 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 39.9684 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 164.7416 -DE/DX = 0.0 ! ! D37 D(16,15,17,10) -102.088 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -134.3416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804954 -0.294118 0.000000 2 6 0 -1.647855 0.730254 0.268989 3 6 0 -2.820789 0.554684 1.119855 4 6 0 -3.093490 -0.779165 1.647866 5 6 0 -2.154941 -1.845563 1.308450 6 6 0 -1.067429 -1.614228 0.535671 7 1 0 -3.642217 2.505457 0.737500 8 1 0 0.077826 -0.163668 -0.622114 9 1 0 -1.474012 1.728584 -0.133537 10 6 0 -3.713163 1.577751 1.292324 11 6 0 -4.261601 -1.065102 2.313001 12 1 0 -2.367384 -2.837522 1.706086 13 1 0 -0.363167 -2.409262 0.290144 14 1 0 -4.828245 -0.315532 2.852923 15 16 0 -5.648855 -0.723284 0.477798 16 8 0 -5.400395 -1.825509 -0.392001 17 8 0 -5.350579 0.688632 0.318383 18 1 0 -4.492550 -2.071811 2.637859 19 1 0 -4.470159 1.597664 2.068722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457261 1.459648 0.000000 4 C 2.861491 2.503899 1.460245 0.000000 5 C 2.437517 2.823552 2.498021 1.460576 0.000000 6 C 1.448629 2.429940 2.849513 2.457485 1.354026 7 H 4.053589 2.710780 2.150919 3.452334 4.633503 8 H 1.087816 2.138022 3.457232 3.948277 3.397219 9 H 2.134665 1.090372 2.182393 3.476336 3.913760 10 C 3.692110 2.455802 1.368482 2.462815 3.761302 11 C 4.229988 3.772659 2.474519 1.374281 2.460947 12 H 3.438142 3.913054 3.472219 2.183450 1.089600 13 H 2.180182 3.392261 3.938693 3.457642 2.136623 14 H 4.932190 4.229097 2.791179 2.162520 3.445714 15 S 4.886292 4.261968 3.169132 2.811062 3.762569 16 O 4.859722 4.588070 3.821700 3.252338 3.664002 17 O 4.661531 3.703287 2.657092 3.002733 4.196961 18 H 4.869996 4.642780 3.463755 2.146716 2.698691 19 H 4.614345 3.457866 2.169926 2.778786 4.218301 6 7 8 9 10 6 C 0.000000 7 H 4.862311 0.000000 8 H 2.180871 4.776138 0.000000 9 H 3.433299 2.462387 2.495501 0.000000 10 C 4.214399 1.083283 4.590121 2.658877 0.000000 11 C 3.696373 3.951548 5.315836 4.643370 2.885695 12 H 2.134526 5.577704 4.306862 5.003164 4.634324 13 H 1.090114 5.925096 2.463612 4.305259 5.303123 14 H 4.604346 3.720169 6.014023 4.934393 2.695069 15 S 4.667611 3.810356 5.858144 4.880031 3.115304 16 O 4.436193 4.808766 5.729361 5.302345 4.155223 17 O 4.867828 2.528836 5.574812 4.038998 2.102433 18 H 4.044753 5.028500 5.929315 5.588847 3.967015 19 H 4.923928 1.811554 5.570194 3.720750 1.084543 11 12 13 14 15 11 C 0.000000 12 H 2.664184 0.000000 13 H 4.593093 2.491021 0.000000 14 H 1.083723 3.705605 5.557739 0.000000 15 S 2.325787 4.092279 5.551237 2.545757 0.000000 16 O 3.031849 3.824303 5.116616 3.624489 1.425897 17 O 2.870533 4.822752 5.871288 2.775801 1.451857 18 H 1.082743 2.443531 4.762084 1.800961 2.796682 19 H 2.682069 4.921793 6.007177 2.098456 3.050764 16 17 18 19 16 O 0.000000 17 O 2.613050 0.000000 18 H 3.172522 3.706242 0.000000 19 H 4.317246 2.159899 3.713417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778395 0.149593 -0.767163 2 6 0 1.935494 1.173965 -0.498174 3 6 0 0.762560 0.998395 0.352692 4 6 0 0.489859 -0.335454 0.880703 5 6 0 1.428408 -1.401852 0.541287 6 6 0 2.515920 -1.170517 -0.231492 7 1 0 -0.058868 2.949168 -0.029663 8 1 0 3.661175 0.280043 -1.389277 9 1 0 2.109337 2.172295 -0.900700 10 6 0 -0.129814 2.021462 0.525161 11 6 0 -0.678252 -0.621391 1.545838 12 1 0 1.215965 -2.393811 0.938923 13 1 0 3.220182 -1.965551 -0.477019 14 1 0 -1.244896 0.128179 2.085760 15 16 0 -2.065506 -0.279573 -0.289365 16 8 0 -1.817046 -1.381798 -1.159164 17 8 0 -1.767230 1.132343 -0.448780 18 1 0 -0.909201 -1.628100 1.870696 19 1 0 -0.886810 2.041375 1.301559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576112 0.8107398 0.6888984 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|SJH115|28-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.80495355,- 0.29411764,0.|C,-1.64785455,0.73025436,0.268989|C,-2.82078855,0.554684 36,1.119855|C,-3.09348955,-0.77916464,1.647866|C,-2.15494055,-1.845562 64,1.30845|C,-1.06742855,-1.61422764,0.535671|H,-3.64221655,2.50545736 ,0.7375|H,0.07782645,-0.16366764,-0.622114|H,-1.47401155,1.72858436,-0 .133537|C,-3.71316255,1.57775136,1.292324|C,-4.26160055,-1.06510164,2. 313001|H,-2.36738355,-2.83752164,1.706086|H,-0.36316655,-2.40926164,0. 290144|H,-4.82824455,-0.31553164,2.852923|S,-5.64885455,-0.72328364,0. 477798|O,-5.40039455,-1.82550864,-0.392001|O,-5.35057855,0.68863236,0. 318383|H,-4.49254955,-2.07181064,2.637859|H,-4.47015855,1.59766436,2.0 68722||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=3.102e-00 9|RMSF=2.026e-005|Dipole=0.1706234,0.5504283,0.9824854|Polar=0.,0.,0., 0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 11:15:50 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\TS\TS2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.80495355,-0.29411764,0. C,0,-1.64785455,0.73025436,0.268989 C,0,-2.82078855,0.55468436,1.119855 C,0,-3.09348955,-0.77916464,1.647866 C,0,-2.15494055,-1.84556264,1.30845 C,0,-1.06742855,-1.61422764,0.535671 H,0,-3.64221655,2.50545736,0.7375 H,0,0.07782645,-0.16366764,-0.622114 H,0,-1.47401155,1.72858436,-0.133537 C,0,-3.71316255,1.57775136,1.292324 C,0,-4.26160055,-1.06510164,2.313001 H,0,-2.36738355,-2.83752164,1.706086 H,0,-0.36316655,-2.40926164,0.290144 H,0,-4.82824455,-0.31553164,2.852923 S,0,-5.64885455,-0.72328364,0.477798 O,0,-5.40039455,-1.82550864,-0.392001 O,0,-5.35057855,0.68863236,0.318383 H,0,-4.49254955,-2.07181064,2.637859 H,0,-4.47015855,1.59766436,2.068722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4602 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.1024 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(17,19) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2208 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8868 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.891 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6827 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3497 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9647 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.081 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5005 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0331 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5739 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.587 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4474 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6006 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0392 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3601 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8145 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6629 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.522 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2064 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.6616 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 123.9934 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 100.1317 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.3682 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7957 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.3299 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.4628 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4634 calculate D2E/DX2 analytically ! ! A28 A(10,17,15) 121.3595 calculate D2E/DX2 analytically ! ! A29 A(15,17,19) 113.8318 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3219 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.32 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1154 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2428 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.098 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8063 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.482 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2263 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9526 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.8998 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6625 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.7152 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1862 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.6578 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0941 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2501 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2621 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 113.3901 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -165.6899 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.4749 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -59.3469 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 21.5732 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1515 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9333 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.081 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.0038 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -27.0549 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 175.3739 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3041 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 2.7329 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8321 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4709 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2563 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4406 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 39.9684 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 164.7416 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,10) -102.088 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -134.3416 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804954 -0.294118 0.000000 2 6 0 -1.647855 0.730254 0.268989 3 6 0 -2.820789 0.554684 1.119855 4 6 0 -3.093490 -0.779165 1.647866 5 6 0 -2.154941 -1.845563 1.308450 6 6 0 -1.067429 -1.614228 0.535671 7 1 0 -3.642217 2.505457 0.737500 8 1 0 0.077826 -0.163668 -0.622114 9 1 0 -1.474012 1.728584 -0.133537 10 6 0 -3.713163 1.577751 1.292324 11 6 0 -4.261601 -1.065102 2.313001 12 1 0 -2.367384 -2.837522 1.706086 13 1 0 -0.363167 -2.409262 0.290144 14 1 0 -4.828245 -0.315532 2.852923 15 16 0 -5.648855 -0.723284 0.477798 16 8 0 -5.400395 -1.825509 -0.392001 17 8 0 -5.350579 0.688632 0.318383 18 1 0 -4.492550 -2.071811 2.637859 19 1 0 -4.470159 1.597664 2.068722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457261 1.459648 0.000000 4 C 2.861491 2.503899 1.460245 0.000000 5 C 2.437517 2.823552 2.498021 1.460576 0.000000 6 C 1.448629 2.429940 2.849513 2.457485 1.354026 7 H 4.053589 2.710780 2.150919 3.452334 4.633503 8 H 1.087816 2.138022 3.457232 3.948277 3.397219 9 H 2.134665 1.090372 2.182393 3.476336 3.913760 10 C 3.692110 2.455802 1.368482 2.462815 3.761302 11 C 4.229988 3.772659 2.474519 1.374281 2.460947 12 H 3.438142 3.913054 3.472219 2.183450 1.089600 13 H 2.180182 3.392261 3.938693 3.457642 2.136623 14 H 4.932190 4.229097 2.791179 2.162520 3.445714 15 S 4.886292 4.261968 3.169132 2.811062 3.762569 16 O 4.859722 4.588070 3.821700 3.252338 3.664002 17 O 4.661531 3.703287 2.657092 3.002733 4.196961 18 H 4.869996 4.642780 3.463755 2.146716 2.698691 19 H 4.614345 3.457866 2.169926 2.778786 4.218301 6 7 8 9 10 6 C 0.000000 7 H 4.862311 0.000000 8 H 2.180871 4.776138 0.000000 9 H 3.433299 2.462387 2.495501 0.000000 10 C 4.214399 1.083283 4.590121 2.658877 0.000000 11 C 3.696373 3.951548 5.315836 4.643370 2.885695 12 H 2.134526 5.577704 4.306862 5.003164 4.634324 13 H 1.090114 5.925096 2.463612 4.305259 5.303123 14 H 4.604346 3.720169 6.014023 4.934393 2.695069 15 S 4.667611 3.810356 5.858144 4.880031 3.115304 16 O 4.436193 4.808766 5.729361 5.302345 4.155223 17 O 4.867828 2.528836 5.574812 4.038998 2.102433 18 H 4.044753 5.028500 5.929315 5.588847 3.967015 19 H 4.923928 1.811554 5.570194 3.720750 1.084543 11 12 13 14 15 11 C 0.000000 12 H 2.664184 0.000000 13 H 4.593093 2.491021 0.000000 14 H 1.083723 3.705605 5.557739 0.000000 15 S 2.325787 4.092279 5.551237 2.545757 0.000000 16 O 3.031849 3.824303 5.116616 3.624489 1.425897 17 O 2.870533 4.822752 5.871288 2.775801 1.451857 18 H 1.082743 2.443531 4.762084 1.800961 2.796682 19 H 2.682069 4.921793 6.007177 2.098456 3.050764 16 17 18 19 16 O 0.000000 17 O 2.613050 0.000000 18 H 3.172522 3.706242 0.000000 19 H 4.317246 2.159899 3.713417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778395 0.149593 -0.767163 2 6 0 1.935494 1.173965 -0.498174 3 6 0 0.762560 0.998395 0.352692 4 6 0 0.489859 -0.335454 0.880703 5 6 0 1.428408 -1.401852 0.541287 6 6 0 2.515920 -1.170517 -0.231492 7 1 0 -0.058868 2.949168 -0.029663 8 1 0 3.661175 0.280043 -1.389277 9 1 0 2.109337 2.172295 -0.900700 10 6 0 -0.129814 2.021462 0.525161 11 6 0 -0.678252 -0.621391 1.545838 12 1 0 1.215965 -2.393811 0.938923 13 1 0 3.220182 -1.965551 -0.477019 14 1 0 -1.244896 0.128179 2.085760 15 16 0 -2.065506 -0.279573 -0.289365 16 8 0 -1.817046 -1.381798 -1.159164 17 8 0 -1.767230 1.132343 -0.448780 18 1 0 -0.909201 -1.628100 1.870696 19 1 0 -0.886810 2.041375 1.301559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576112 0.8107398 0.6888984 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.250405638539 0.282689895462 -1.449727947809 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 3.657553588392 2.218472431180 -0.941412405050 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 1.441029556958 1.886693210581 0.666491310734 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 0.925699354716 -0.633916102844 1.664287495885 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 2.699299930145 -2.649116268742 1.022884210765 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 4.754399775691 -2.211956470593 -0.437456460480 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 -0.111244406662 5.573119925594 -0.056054924806 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 6.918618073744 0.529204672093 -2.625353031243 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 3.986069245576 4.105042721935 -1.702076306416 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.245312914158 3.820009653550 0.992410487147 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.281710527255 -1.174258727537 2.921210487282 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.297840844213 -4.523647114417 1.774307351342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.085262083827 -3.714352994855 -0.901435248709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.352512504302 0.242223288224 3.941515200402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903240665010 -0.528316324326 -0.546820580968 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.433719306793 -2.611219710415 -2.190502481626 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.339580717149 2.139818239191 -0.848071272442 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.718140884959 -3.076663033728 3.535103139359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675828037906 3.857639767809 2.459590077267 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 341.0649536400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\TS\TS2.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) = -0.540821938512E-02 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16685 -1.09744 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77304 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49621 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02268 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15868 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16685 -1.09744 -1.08152 -1.01590 -0.98977 1 1 C 1S 0.01506 0.27701 -0.16382 0.36627 0.17678 2 1PX -0.00851 -0.09261 0.04621 -0.03899 -0.04932 3 1PY -0.00031 -0.00297 0.00637 -0.04772 0.13495 4 1PZ 0.00494 0.06173 -0.03267 0.03949 -0.00467 5 2 C 1S 0.02356 0.30734 -0.15123 0.14489 0.38240 6 1PX -0.01037 -0.03227 -0.00483 0.13183 -0.03104 7 1PY -0.00768 -0.09038 0.05323 -0.10971 0.01346 8 1PZ 0.00674 0.04646 -0.01379 -0.05442 0.01745 9 3 C 1S 0.06822 0.38394 -0.10937 -0.27890 0.29202 10 1PX -0.02354 0.01064 -0.04872 0.16614 0.03744 11 1PY -0.01772 -0.05943 0.03620 -0.04581 0.19160 12 1PZ 0.00482 -0.00588 0.01388 -0.08310 -0.08854 13 4 C 1S 0.09727 0.38058 -0.12651 -0.27193 -0.31000 14 1PX -0.03425 0.03688 -0.04711 0.15043 0.04019 15 1PY 0.00678 0.03574 0.01153 -0.08257 0.18565 16 1PZ -0.00918 -0.04395 0.02567 -0.06011 -0.06054 17 5 C 1S 0.03680 0.30308 -0.16211 0.15005 -0.36705 18 1PX -0.01454 0.00720 -0.01901 0.15421 0.04006 19 1PY 0.01571 0.10464 -0.04549 -0.00645 -0.01962 20 1PZ 0.00064 -0.03301 0.02461 -0.09606 -0.01962 21 6 C 1S 0.01746 0.28027 -0.16916 0.37495 -0.15792 22 1PX -0.00949 -0.07618 0.03868 -0.01538 0.08765 23 1PY 0.00541 0.07247 -0.03894 0.06649 0.07892 24 1PZ 0.00376 0.03011 -0.01484 -0.00702 -0.07869 25 7 H 1S 0.01080 0.06886 -0.00165 -0.11760 0.14626 26 8 H 1S 0.00300 0.07874 -0.04969 0.13847 0.07088 27 9 H 1S 0.00664 0.09600 -0.04532 0.03481 0.17745 28 10 C 1S 0.04411 0.20573 -0.00339 -0.33849 0.31399 29 1PX -0.00053 0.05327 -0.03961 -0.04414 0.08909 30 1PY -0.02950 -0.08542 0.00436 0.08564 -0.03164 31 1PZ -0.00118 -0.00998 0.00105 -0.01454 -0.04008 32 11 C 1S 0.09888 0.18263 -0.02655 -0.30860 -0.30689 33 1PX -0.00115 0.08349 -0.03492 -0.07197 -0.09608 34 1PY 0.01574 0.03648 0.01518 -0.05438 0.02748 35 1PZ -0.04585 -0.04850 0.01268 0.04134 0.04124 36 12 H 1S 0.01327 0.09191 -0.05026 0.03755 -0.16768 37 13 H 1S 0.00366 0.08046 -0.05194 0.14334 -0.06409 38 14 H 1S 0.04546 0.07303 0.00806 -0.13942 -0.09547 39 15 S 1S 0.62509 -0.05913 0.05833 0.03924 -0.00588 40 1PX 0.12199 0.02337 0.01401 -0.03444 -0.01737 41 1PY 0.01086 0.16688 0.42128 0.08148 -0.00056 42 1PZ -0.18346 0.09978 0.09852 -0.05420 -0.04740 43 1D 0 -0.02555 -0.00851 -0.03375 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00703 -0.00484 -0.00459 45 1D-1 0.04964 -0.02973 -0.05371 -0.00610 0.00756 46 1D+2 -0.08187 0.00797 -0.02462 -0.01971 -0.00525 47 1D-2 0.00389 0.01387 0.03386 0.00482 0.00161 48 16 O 1S 0.47504 -0.28159 -0.47914 -0.02382 0.05901 49 1PX -0.02956 0.02663 0.03271 -0.00837 -0.00905 50 1PY 0.22476 -0.07522 -0.09057 0.00981 0.01409 51 1PZ 0.14913 -0.05978 -0.10125 -0.01354 -0.00148 52 17 O 1S 0.39516 0.16870 0.59380 0.15453 0.03061 53 1PX -0.02485 0.01497 -0.04286 -0.05878 0.02203 54 1PY -0.23577 -0.03155 -0.17857 -0.06512 0.01471 55 1PZ 0.00743 0.03341 0.04029 -0.03088 0.00266 56 18 H 1S 0.03501 0.05694 -0.01689 -0.10549 -0.14020 57 19 H 1S 0.02622 0.08192 0.01774 -0.15045 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77304 -0.74641 -0.71335 1 1 C 1S -0.26357 0.30227 0.10910 0.16772 -0.18832 2 1PX 0.03386 0.11958 0.06550 0.05359 -0.07102 3 1PY -0.20571 -0.15389 -0.22697 0.06311 -0.09176 4 1PZ 0.03401 -0.03773 0.02121 -0.05285 0.07415 5 2 C 1S -0.30087 -0.17135 -0.28633 -0.07358 0.10646 6 1PX -0.13931 0.14444 -0.05280 0.15101 -0.18574 7 1PY 0.06889 -0.04309 -0.17303 -0.07635 0.08883 8 1PZ 0.07019 -0.08822 0.08587 -0.08115 0.10141 9 3 C 1S 0.10877 -0.19998 0.21734 -0.14597 0.16047 10 1PX -0.13710 -0.17438 -0.10156 -0.08217 0.11976 11 1PY 0.14113 0.14440 -0.25722 -0.06347 0.03454 12 1PZ 0.04175 0.06554 0.14587 0.06736 -0.08919 13 4 C 1S -0.13621 -0.18334 0.20351 0.16184 -0.13086 14 1PX 0.14823 -0.22233 0.01391 0.04679 -0.09441 15 1PY 0.01983 -0.00047 0.30604 -0.09987 0.13126 16 1PZ -0.08513 0.12752 -0.08081 0.02861 0.05404 17 5 C 1S 0.28024 -0.19861 -0.29887 0.04886 -0.12709 18 1PX 0.16269 0.12114 0.01989 -0.15539 0.18487 19 1PY -0.05306 -0.07505 0.18800 0.06589 -0.06194 20 1PZ -0.08806 -0.06444 -0.06078 0.09164 -0.09876 21 6 C 1S 0.30196 0.27562 0.10351 -0.14671 0.19186 22 1PX -0.08455 0.16798 0.14109 -0.00149 0.04895 23 1PY -0.14295 0.05071 0.14544 0.10897 -0.12681 24 1PZ 0.09580 -0.12553 -0.13066 -0.02706 0.00515 25 7 H 1S 0.16779 0.13579 -0.17391 0.08557 -0.13448 26 8 H 1S -0.12722 0.19356 0.05819 0.12449 -0.15391 27 9 H 1S -0.12570 -0.06552 -0.24985 -0.04262 0.05752 28 10 C 1S 0.36732 0.27442 -0.15001 0.12065 -0.20911 29 1PX 0.01723 -0.09136 0.02578 -0.14438 0.10425 30 1PY -0.00267 0.05760 -0.17514 0.07421 -0.11817 31 1PZ -0.00291 0.05004 0.04923 0.02345 -0.07170 32 11 C 1S -0.33193 0.31799 -0.16507 -0.09033 0.23976 33 1PX -0.02965 -0.09544 0.07798 0.16672 -0.10612 34 1PY 0.00324 0.02333 0.14306 -0.01670 0.00492 35 1PZ 0.01041 0.05891 -0.08023 -0.02336 0.13814 36 12 H 1S 0.11608 -0.07445 -0.25269 0.02447 -0.06671 37 13 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16358 38 14 H 1S -0.13514 0.20960 -0.07437 -0.10498 0.18004 39 15 S 1S -0.04025 0.03297 -0.00678 -0.41636 -0.31012 40 1PX -0.01673 0.03056 0.00519 0.01561 0.02093 41 1PY 0.00273 -0.03437 0.01494 -0.00276 -0.00062 42 1PZ -0.05378 0.07899 -0.02592 -0.08780 -0.00342 43 1D 0 -0.00178 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00823 0.00404 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01052 0.00029 -0.00765 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.06573 -0.01846 -0.00145 0.40033 0.31360 49 1PX -0.00669 0.00849 0.00028 0.03159 0.03585 50 1PY 0.00565 -0.00716 0.00764 -0.14184 -0.15206 51 1PZ -0.01139 0.02218 -0.01042 -0.13653 -0.11191 52 17 O 1S 0.05729 -0.05197 -0.03171 0.41803 0.29723 53 1PX 0.03527 0.04912 -0.00436 0.07439 0.01832 54 1PY 0.03721 0.03398 -0.03257 0.25312 0.15717 55 1PZ 0.00901 0.05788 -0.01114 -0.02180 -0.04158 56 18 H 1S -0.14837 0.15595 -0.17928 -0.06042 0.15027 57 19 H 1S 0.15468 0.19281 -0.06939 0.12467 -0.16435 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 1 1 C 1S 0.03863 -0.03062 -0.19098 0.01713 -0.01865 2 1PX 0.30357 -0.01615 -0.14035 -0.04006 0.10145 3 1PY -0.00749 0.30614 -0.03167 -0.03902 0.03070 4 1PZ -0.20138 -0.07341 0.09185 -0.05567 -0.04737 5 2 C 1S 0.00554 0.08365 0.17285 -0.01099 0.01844 6 1PX -0.00727 0.23841 0.00772 -0.08593 -0.04007 7 1PY 0.27422 0.02793 0.20124 -0.05567 0.01573 8 1PZ -0.07674 -0.16298 -0.07574 -0.05896 0.05480 9 3 C 1S 0.09191 -0.02704 -0.21224 0.01090 0.06885 10 1PX -0.11656 -0.17184 0.10938 -0.11286 0.09392 11 1PY 0.15449 -0.16608 -0.14005 -0.01959 -0.13609 12 1PZ 0.02321 0.17011 -0.05940 -0.21465 0.02849 13 4 C 1S 0.10235 -0.02699 0.20188 -0.05874 0.02354 14 1PX -0.15135 -0.08174 -0.16014 -0.10872 0.12615 15 1PY -0.05274 0.27297 -0.03037 -0.07560 0.08723 16 1PZ 0.09875 -0.01185 0.05970 -0.20844 -0.02678 17 5 C 1S 0.00626 0.07846 -0.18113 0.00672 -0.00799 18 1PX -0.11168 0.19925 0.05124 -0.07865 -0.04878 19 1PY -0.22492 -0.20040 0.18743 -0.05305 -0.05415 20 1PZ 0.12770 -0.07264 -0.10229 -0.08094 0.08936 21 6 C 1S 0.03722 -0.02566 0.18475 -0.01441 -0.02114 22 1PX 0.25917 -0.12179 0.10280 -0.04064 0.13836 23 1PY -0.22769 -0.24830 -0.12718 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36 37 38 39 40 36 12 H 1S 0.83822 37 13 H 1S 0.00000 0.85746 38 14 H 1S 0.00000 0.00000 0.82668 39 15 S 1S 0.00000 0.00000 0.00000 1.87476 40 1PX 0.00000 0.00000 0.00000 0.00000 0.83048 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77143 42 1PZ 0.00000 0.85475 43 1D 0 0.00000 0.00000 0.07086 44 1D+1 0.00000 0.00000 0.00000 0.01595 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.12722 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.18484 47 1D-2 0.00000 0.07812 48 16 O 1S 0.00000 0.00000 1.87482 49 1PX 0.00000 0.00000 0.00000 1.64455 50 1PY 0.00000 0.00000 0.00000 0.00000 1.47319 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62937 52 17 O 1S 0.00000 1.88458 53 1PX 0.00000 0.00000 1.62487 54 1PY 0.00000 0.00000 0.00000 1.42178 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.71422 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 0.82640 57 19 H 1S 0.00000 0.84890 Gross orbital populations: 1 1 1 C 1S 1.10590 2 1PX 1.06238 3 1PY 0.98571 4 1PZ 1.05512 5 2 C 1S 1.10926 6 1PX 0.96204 7 1PY 1.04599 8 1PZ 0.96190 9 3 C 1S 1.08719 10 1PX 1.00774 11 1PY 0.98698 12 1PZ 1.06022 13 4 C 1S 1.09039 14 1PX 0.90024 15 1PY 0.93291 16 1PZ 0.88477 17 5 C 1S 1.11259 18 1PX 1.01258 19 1PY 1.06608 20 1PZ 1.05183 21 6 C 1S 1.10847 22 1PX 0.99536 23 1PY 1.00993 24 1PZ 0.94449 25 7 H 1S 0.85258 26 8 H 1S 0.84639 27 9 H 1S 0.85649 28 10 C 1S 1.13725 29 1PX 0.94288 30 1PY 1.02691 31 1PZ 0.99419 32 11 C 1S 1.12811 33 1PX 1.09160 34 1PY 1.17045 35 1PZ 1.13964 36 12 H 1S 0.83822 37 13 H 1S 0.85746 38 14 H 1S 0.82668 39 15 S 1S 1.87476 40 1PX 0.83048 41 1PY 0.77143 42 1PZ 0.85475 43 1D 0 0.07086 44 1D+1 0.01595 45 1D-1 0.12722 46 1D+2 0.18484 47 1D-2 0.07812 48 16 O 1S 1.87482 49 1PX 1.64455 50 1PY 1.47319 51 1PZ 1.62937 52 17 O 1S 1.88458 53 1PX 1.62487 54 1PY 1.42178 55 1PZ 1.71422 56 18 H 1S 0.82640 57 19 H 1S 0.84890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079198 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808305 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058248 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852578 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846393 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856494 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101230 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838217 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826676 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808405 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621930 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645456 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826398 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848895 Mulliken charges: 1 1 C -0.209113 2 C -0.079198 3 C -0.142137 4 C 0.191695 5 C -0.243074 6 C -0.058248 7 H 0.147422 8 H 0.153607 9 H 0.143506 10 C -0.101230 11 C -0.529796 12 H 0.161783 13 H 0.142541 14 H 0.173324 15 S 1.191595 16 O -0.621930 17 O -0.645456 18 H 0.173602 19 H 0.151105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055505 2 C 0.064308 3 C -0.142137 4 C 0.191695 5 C -0.081291 6 C 0.084293 10 C 0.197297 11 C -0.182870 15 S 1.191595 16 O -0.621930 17 O -0.645456 APT charges: 1 1 C -0.389023 2 C 0.002451 3 C -0.389731 4 C 0.422173 5 C -0.377412 6 C 0.092343 7 H 0.187620 8 H 0.194637 9 H 0.161247 10 C 0.035999 11 C -0.820562 12 H 0.181023 13 H 0.172852 14 H 0.186435 15 S 1.084159 16 O -0.584930 17 O -0.519017 18 H 0.226131 19 H 0.133596 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194386 2 C 0.163698 3 C -0.389731 4 C 0.422173 5 C -0.196389 6 C 0.265195 10 C 0.357215 11 C -0.407996 15 S 1.084159 16 O -0.584930 17 O -0.519017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3990 Z= 2.4972 Tot= 2.8951 N-N= 3.410649536400D+02 E-N=-6.107101262824D+02 KE=-3.438858883664D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166851 -0.910246 2 O -1.097440 -1.073461 3 O -1.081520 -0.901346 4 O -1.015900 -1.014802 5 O -0.989768 -1.004424 6 O -0.902933 -0.910536 7 O -0.846323 -0.860952 8 O -0.773043 -0.778215 9 O -0.746406 -0.663246 10 O -0.713346 -0.678529 11 O -0.633000 -0.623527 12 O -0.610602 -0.581167 13 O -0.591266 -0.608782 14 O -0.564108 -0.457098 15 O -0.542230 -0.411908 16 O -0.534577 -0.438510 17 O -0.527139 -0.524056 18 O -0.517149 -0.439522 19 O -0.510298 -0.510752 20 O -0.496213 -0.483937 21 O -0.478642 -0.444131 22 O -0.454132 -0.442650 23 O -0.439613 -0.332795 24 O -0.433490 -0.429742 25 O -0.424428 -0.287598 26 O -0.399854 -0.381503 27 O -0.378252 -0.372098 28 O -0.341868 -0.293144 29 O -0.310610 -0.335617 30 V -0.035461 -0.293158 31 V -0.008139 -0.172524 32 V 0.022682 -0.138756 33 V 0.031831 -0.272309 34 V 0.045137 -0.197257 35 V 0.093213 -0.224195 36 V 0.104187 -0.046769 37 V 0.140934 -0.216687 38 V 0.143112 -0.210916 39 V 0.158677 -0.229698 40 V 0.169289 -0.198202 41 V 0.181689 -0.213918 42 V 0.187307 -0.207635 43 V 0.193702 -0.211949 44 V 0.206814 -0.223400 45 V 0.208162 -0.236812 46 V 0.212818 -0.253429 47 V 0.214345 -0.248327 48 V 0.214694 -0.242181 49 V 0.223193 -0.221070 50 V 0.224983 -0.220793 51 V 0.226762 -0.233538 52 V 0.233141 -0.242260 53 V 0.284549 -0.064581 54 V 0.293988 -0.120915 55 V 0.300031 -0.096034 56 V 0.305180 -0.103160 57 V 0.335958 -0.038820 Total kinetic energy from orbitals=-3.438858883664D+01 Exact polarizability: 132.287 -0.506 127.145 -18.878 -2.738 60.007 Approx polarizability: 99.500 -5.261 124.260 -19.008 1.588 50.926 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 --- -334.4279 -1.7399 -0.7846 -0.0166 0.2942 1.1360 Low frequencies --- 1.5900 63.4853 84.1528 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2991092 16.0667758 44.7157790 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 -- -334.4279 63.4853 84.1528 Red. masses -- 7.0726 7.4417 5.2886 Frc consts -- 0.4661 0.0177 0.0221 IR Inten -- 32.7698 1.6171 0.0347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 8 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 9 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 13 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 14 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.2235 176.8586 224.0052 Red. masses -- 6.5591 8.9236 4.8673 Frc consts -- 0.0513 0.1645 0.1439 IR Inten -- 2.6512 1.3591 19.3098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 2 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 5 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.03 -0.06 -0.03 6 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 7 1 -0.06 0.00 0.23 0.01 0.03 -0.21 -0.27 -0.22 -0.34 8 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 9 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 10 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 11 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 13 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 14 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 17 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.7125 295.2021 304.7457 Red. masses -- 3.9090 14.1747 9.0965 Frc consts -- 0.1357 0.7278 0.4977 IR Inten -- 0.1956 60.5166 70.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 2 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 3 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 4 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 5 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 6 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 7 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 8 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 9 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 10 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 11 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 12 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 13 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 14 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 19 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 10 11 12 A A A Frequencies -- 348.7988 420.2989 434.7863 Red. masses -- 2.7528 2.6370 2.5791 Frc consts -- 0.1973 0.2745 0.2873 IR Inten -- 15.3272 2.7125 9.3503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 -0.05 -0.01 0.01 0.03 -0.01 -0.09 -0.06 -0.01 -0.05 3 6 -0.05 0.01 0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.06 0.01 0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 0.29 0.05 -0.34 -0.32 0.10 0.21 0.21 0.04 0.08 8 1 -0.02 0.04 0.02 0.16 -0.09 0.26 0.29 0.19 0.41 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 10 6 0.10 0.17 -0.16 -0.11 0.02 0.09 0.10 0.02 0.02 11 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 12 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 0.26 0.04 0.27 13 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 14 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 15 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 16 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 18 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 19 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 13 14 15 A A A Frequencies -- 448.0691 490.1309 558.0350 Red. masses -- 2.8206 4.8943 6.7869 Frc consts -- 0.3336 0.6927 1.2452 IR Inten -- 6.1216 0.6734 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 8 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 9 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 10 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 12 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 13 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 14 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 15 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 17 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 18 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 19 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 16 17 18 A A A Frequencies -- 703.0569 711.1111 747.8337 Red. masses -- 1.1956 2.2514 1.1282 Frc consts -- 0.3482 0.6708 0.3717 IR Inten -- 23.6739 0.2059 5.8832 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.04 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 5 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 8 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 9 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 10 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 11 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 12 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 13 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 14 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.5900 821.9331 854.0318 Red. masses -- 1.2640 5.8095 2.9222 Frc consts -- 0.4918 2.3124 1.2557 IR Inten -- 41.3787 3.1892 33.0117 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 0.06 0.01 -0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 0.10 0.08 -0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 -0.01 0.14 -0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.06 -0.10 0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 0.05 -0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 0.03 -0.03 -0.01 7 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 -0.52 0.13 -0.02 8 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 0.06 -0.13 -0.06 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 0.15 0.03 -0.18 10 6 0.01 0.02 0.01 -0.11 0.11 0.05 -0.07 0.13 -0.01 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 -0.10 -0.07 0.07 12 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 0.17 -0.18 0.00 13 1 -0.27 -0.12 -0.43 -0.28 0.15 0.11 0.10 0.05 -0.08 14 1 0.20 0.00 0.24 0.30 0.15 -0.12 -0.11 0.12 -0.17 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.13 0.02 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 -0.55 0.02 -0.03 19 1 0.16 0.05 0.15 -0.12 0.29 0.03 -0.12 -0.15 -0.03 22 23 24 A A A Frequencies -- 894.0091 898.2246 948.7515 Red. masses -- 2.9138 1.9573 1.5127 Frc consts -- 1.3721 0.9304 0.8022 IR Inten -- 60.3128 42.8234 4.0131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.07 -0.05 -0.02 -0.05 -0.05 -0.02 0.00 2 6 -0.02 -0.05 0.11 -0.06 -0.03 -0.05 -0.03 -0.04 0.08 3 6 -0.04 -0.06 -0.05 0.03 0.00 0.05 0.02 0.01 0.00 4 6 0.03 0.04 0.01 -0.04 -0.01 -0.09 0.02 -0.02 0.00 5 6 -0.07 0.05 -0.08 0.04 0.08 0.08 -0.01 0.08 0.02 6 6 -0.04 0.01 -0.02 0.03 0.02 0.07 -0.04 0.02 -0.02 7 1 -0.08 -0.16 -0.16 -0.01 -0.13 -0.15 -0.32 0.21 0.22 8 1 -0.26 0.00 -0.33 0.15 0.08 0.25 0.04 0.12 0.16 9 1 -0.31 -0.11 -0.19 0.23 0.10 0.41 -0.17 -0.09 -0.12 10 6 0.05 -0.07 0.00 0.01 -0.05 0.01 0.07 0.04 -0.09 11 6 0.07 0.05 -0.05 0.04 0.00 -0.01 0.03 -0.09 -0.02 12 1 0.19 0.19 0.42 -0.35 -0.06 -0.46 -0.10 0.03 -0.11 13 1 0.02 0.02 0.17 -0.26 -0.12 -0.30 0.03 0.02 0.17 14 1 -0.19 -0.02 -0.25 0.10 0.07 -0.03 0.34 0.27 -0.13 15 16 0.04 0.04 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 16 8 -0.02 0.13 0.09 -0.01 0.07 0.05 0.00 0.00 0.00 17 8 -0.01 -0.21 0.02 -0.01 -0.12 0.02 0.00 0.01 0.00 18 1 0.03 -0.02 -0.30 -0.09 0.01 -0.10 -0.28 0.07 0.16 19 1 0.01 -0.10 -0.04 -0.10 0.00 -0.10 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 959.0099 962.0508 985.2770 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8297 0.9641 IR Inten -- 3.9274 2.9330 2.9943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 8 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 10 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 11 6 -0.03 0.12 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 12 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 0.21 0.10 0.34 13 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 14 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 18 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 19 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 28 29 30 A A A Frequencies -- 1037.4526 1054.8142 1106.2071 Red. masses -- 1.3559 1.2913 1.7956 Frc consts -- 0.8598 0.8465 1.2946 IR Inten -- 112.2418 6.1854 5.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 8 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 9 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 11 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.01 12 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 14 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2234 1185.6658 1194.5109 Red. masses -- 1.3589 13.4813 1.0617 Frc consts -- 1.0908 11.1662 0.8926 IR Inten -- 6.2790 185.5176 2.8449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 8 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 13 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 14 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7827 1307.3589 1322.7499 Red. masses -- 1.3229 1.1621 1.1884 Frc consts -- 1.2627 1.1703 1.2251 IR Inten -- 1.4674 20.4279 25.6505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 2 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 7 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 8 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 9 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 10 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 12 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 13 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 14 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2652 1382.5970 1446.7881 Red. masses -- 1.8929 1.9373 6.5335 Frc consts -- 2.0606 2.1819 8.0576 IR Inten -- 5.7188 11.0214 22.7626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 8 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 9 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 10 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 11 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 12 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 13 1 -0.25 -0.31 0.25 0.13 0.06 -0.11 -0.26 -0.20 0.23 14 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 -0.24 0.15 0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.1515 1650.0618 1661.7736 Red. masses -- 8.4100 9.6647 9.8387 Frc consts -- 12.2939 15.5038 16.0077 IR Inten -- 116.3028 76.3588 9.7589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 5 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 -0.31 -0.18 0.25 7 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 8 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 10 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 11 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 13 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 14 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 43 44 45 A A A Frequencies -- 1735.5528 2708.0660 2717.0549 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7624 IR Inten -- 37.2244 39.7740 50.7891 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 8 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 10 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 13 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2749 2747.3616 2756.1483 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8235 53.2201 80.5159 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 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 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 8 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 14 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7650 2765.5177 2775.8671 Red. masses -- 1.0580 1.0734 1.0533 Frc consts -- 4.7547 4.8367 4.7821 IR Inten -- 212.1467 203.5063 125.1514 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 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 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 7 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 8 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 10 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 12 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 13 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 14 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.28 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.14 0.00 0.15 0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.760242226.042362619.74928 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99935 -0.03331 Z 0.02943 0.03290 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65761 0.81074 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.5 (Joules/Mol) 82.82995 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.08 165.78 254.46 322.29 (Kelvin) 349.21 424.73 438.46 501.84 604.72 625.56 644.67 705.19 802.89 1011.54 1023.13 1075.96 1169.13 1182.58 1228.76 1286.28 1292.34 1365.04 1379.80 1384.17 1417.59 1492.66 1517.64 1591.58 1679.37 1705.91 1718.63 1831.25 1881.00 1903.14 1955.68 1989.25 2081.60 2266.29 2374.07 2390.92 2497.07 3896.30 3909.23 3948.39 3952.84 3965.48 3973.56 3978.96 3993.85 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.774 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.805 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719762D-44 -44.142811 -101.642579 Total V=0 0.373159D+17 16.571894 38.158195 Vib (Bot) 0.932106D-58 -58.030535 -133.620244 Vib (Bot) 1 0.325141D+01 0.512071 1.179088 Vib (Bot) 2 0.244564D+01 0.388393 0.894308 Vib (Bot) 3 0.177550D+01 0.249321 0.574082 Vib (Bot) 4 0.113688D+01 0.055714 0.128286 Vib (Bot) 5 0.881538D+00 -0.054759 -0.126087 Vib (Bot) 6 0.806870D+00 -0.093197 -0.214593 Vib (Bot) 7 0.645955D+00 -0.189798 -0.437026 Vib (Bot) 8 0.622374D+00 -0.205949 -0.474214 Vib (Bot) 9 0.529369D+00 -0.276242 -0.636070 Vib (Bot) 10 0.417677D+00 -0.379159 -0.873046 Vib (Bot) 11 0.399245D+00 -0.398761 -0.918180 Vib (Bot) 12 0.383324D+00 -0.416434 -0.958874 Vib (Bot) 13 0.338251D+00 -0.470762 -1.083968 Vib (Bot) 14 0.279050D+00 -0.554318 -1.276364 Vib (V=0) 0.483248D+03 2.684170 6.180530 Vib (V=0) 1 0.378963D+01 0.578597 1.332268 Vib (V=0) 2 0.299623D+01 0.476575 1.097355 Vib (V=0) 3 0.234456D+01 0.370061 0.852097 Vib (V=0) 4 0.174197D+01 0.241041 0.555017 Vib (V=0) 5 0.151346D+01 0.179972 0.414401 Vib (V=0) 6 0.144923D+01 0.161137 0.371033 Vib (V=0) 7 0.131686D+01 0.119539 0.275249 Vib (V=0) 8 0.129834D+01 0.113389 0.261088 Vib (V=0) 9 0.122817D+01 0.089258 0.205525 Vib (V=0) 10 0.115150D+01 0.061265 0.141067 Vib (V=0) 11 0.113984D+01 0.056844 0.130889 Vib (V=0) 12 0.113003D+01 0.053090 0.122244 Vib (V=0) 13 0.110367D+01 0.042838 0.098638 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902005D+06 5.955209 13.712376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007915 -0.000017147 0.000001001 2 6 -0.000013802 0.000010727 0.000006460 3 6 0.000027137 0.000006949 -0.000023538 4 6 0.000035033 -0.000006653 -0.000038606 5 6 -0.000005805 -0.000005194 0.000004136 6 6 0.000012143 0.000008232 -0.000006475 7 1 0.000004641 0.000004665 0.000004599 8 1 0.000002320 0.000000616 0.000003177 9 1 -0.000003132 -0.000001169 -0.000004130 10 6 -0.000048141 0.000004429 -0.000016249 11 6 -0.000033644 -0.000011478 0.000065797 12 1 -0.000002639 -0.000000952 -0.000003879 13 1 -0.000000491 0.000000301 -0.000001000 14 1 -0.000011192 0.000003500 -0.000019681 15 16 0.000020736 -0.000055953 0.000024204 16 8 -0.000002209 0.000005240 0.000004100 17 8 0.000036114 0.000042467 0.000025601 18 1 -0.000025322 0.000009703 -0.000026742 19 1 0.000000338 0.000001717 0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065797 RMS 0.000020264 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132375 RMS 0.000029459 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03936 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02664 0.02763 0.02889 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07428 0.08134 0.08682 Eigenvalues --- 0.09757 0.10322 0.10871 0.10939 0.11148 Eigenvalues --- 0.11330 0.13955 0.14790 0.14970 0.16479 Eigenvalues --- 0.19690 0.24030 0.26148 0.26251 0.26428 Eigenvalues --- 0.26928 0.27280 0.27436 0.28033 0.28421 Eigenvalues --- 0.31170 0.40349 0.41843 0.44147 0.46898 Eigenvalues --- 0.49346 0.60790 0.64172 0.67697 0.70873 Eigenvalues --- 0.89947 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.70871 -0.30528 0.29602 0.25682 -0.23909 R20 R19 A27 R9 D30 1 -0.17497 0.14883 -0.13259 0.12625 0.11693 Angle between quadratic step and forces= 85.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036331 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00002 0.00000 0.00000 0.00000 2.55789 R2 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75946 0.00000 0.00000 0.00017 0.00017 2.75963 R7 2.58606 0.00000 0.00000 -0.00008 -0.00008 2.58598 R8 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R9 2.59701 0.00007 0.00000 0.00000 0.00000 2.59701 R10 2.55874 0.00002 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R14 3.97302 -0.00006 0.00000 0.00110 0.00110 3.97413 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04609 -0.00001 0.00000 -0.00007 -0.00007 2.04601 R18 2.69456 -0.00001 0.00000 -0.00005 -0.00005 2.69451 R19 2.74361 0.00005 0.00000 -0.00006 -0.00006 2.74355 R20 4.08162 0.00000 0.00000 -0.00009 -0.00009 4.08153 A1 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A2 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A3 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A4 2.12376 -0.00001 0.00000 0.00001 0.00001 2.12377 A5 2.11795 0.00001 0.00000 0.00001 0.00001 2.11796 A6 2.04142 0.00001 0.00000 -0.00001 -0.00001 2.04141 A7 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06087 A8 2.10313 0.00007 0.00000 0.00005 0.00005 2.10318 A9 2.11243 -0.00008 0.00000 0.00001 0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12209 -0.00005 0.00000 -0.00002 -0.00002 2.12208 A12 2.10220 0.00004 0.00000 0.00004 0.00004 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00001 0.00000 -0.00001 -0.00001 2.04271 A15 2.11813 0.00001 0.00000 0.00001 0.00001 2.11815 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13290 0.00002 0.00000 0.00002 0.00002 2.13293 A20 1.70452 -0.00013 0.00000 -0.00024 -0.00024 1.70428 A21 2.16409 0.00000 0.00000 0.00006 0.00006 2.16416 A22 1.74763 0.00009 0.00000 0.00056 0.00056 1.74819 A23 1.97865 -0.00002 0.00000 -0.00005 -0.00005 1.97860 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11761 0.00003 0.00000 0.00025 0.00025 2.11786 A26 1.96285 0.00000 0.00000 0.00016 0.00016 1.96300 A27 2.27702 0.00000 0.00000 0.00013 0.00013 2.27715 A28 2.11812 -0.00007 0.00000 0.00005 0.00005 2.11817 A29 1.98674 -0.00004 0.00000 0.00024 0.00024 1.98698 D1 0.02307 0.00001 0.00000 0.00028 0.00028 0.02336 D2 -3.12972 0.00001 0.00000 0.00031 0.00031 -3.12942 D3 -3.12615 0.00001 0.00000 0.00023 0.00023 -3.12592 D4 0.00424 0.00000 0.00000 0.00026 0.00026 0.00449 D5 0.00171 0.00000 0.00000 -0.00016 -0.00016 0.00155 D6 3.13821 0.00000 0.00000 -0.00026 -0.00026 3.13795 D7 -3.13255 0.00000 0.00000 -0.00011 -0.00011 -3.13267 D8 0.00395 0.00000 0.00000 -0.00022 -0.00022 0.00373 D9 -0.03408 -0.00001 0.00000 -0.00005 -0.00005 -0.03413 D10 -3.05258 0.00001 0.00000 -0.00027 -0.00027 -3.05284 D11 3.11825 -0.00001 0.00000 -0.00007 -0.00007 3.11818 D12 0.09975 0.00001 0.00000 -0.00029 -0.00029 0.09946 D13 0.02070 0.00001 0.00000 -0.00029 -0.00029 0.02041 D14 -2.99599 0.00002 0.00000 -0.00050 -0.00050 -2.99649 D15 3.03851 0.00000 0.00000 -0.00007 -0.00007 3.03844 D16 0.02182 0.00001 0.00000 -0.00028 -0.00028 0.02154 D17 0.10929 0.00002 0.00000 -0.00013 -0.00013 0.10917 D18 1.97903 0.00005 0.00000 0.00040 0.00040 1.97943 D19 -2.89183 0.00000 0.00000 -0.00040 -0.00040 -2.89224 D20 -2.90553 0.00004 0.00000 -0.00035 -0.00035 -2.90588 D21 -1.03580 0.00007 0.00000 0.00018 0.00018 -1.03562 D22 0.37652 0.00001 0.00000 -0.00062 -0.00062 0.37590 D23 0.00264 0.00000 0.00000 0.00042 0.00042 0.00306 D24 -3.14043 0.00001 0.00000 0.00043 0.00043 -3.14000 D25 3.02083 -0.00002 0.00000 0.00062 0.00062 3.02145 D26 -0.12224 -0.00001 0.00000 0.00063 0.00063 -0.12161 D27 -0.47220 0.00001 0.00000 0.00100 0.00100 -0.47120 D28 3.06085 -0.00004 0.00000 -0.00033 -0.00033 3.06052 D29 2.79783 0.00003 0.00000 0.00079 0.00079 2.79862 D30 0.04770 -0.00002 0.00000 -0.00054 -0.00054 0.04716 D31 -0.01452 -0.00001 0.00000 -0.00020 -0.00020 -0.01472 D32 3.13236 0.00000 0.00000 -0.00009 -0.00009 3.13227 D33 3.12861 -0.00001 0.00000 -0.00021 -0.00021 3.12840 D34 -0.00769 0.00000 0.00000 -0.00011 -0.00011 -0.00780 D35 0.69758 -0.00001 0.00000 -0.00030 -0.00030 0.69728 D36 2.87528 -0.00001 0.00000 -0.00019 -0.00019 2.87509 D37 -1.78177 0.00000 0.00000 0.00022 0.00022 -1.78155 D38 -2.34470 0.00000 0.00000 0.00019 0.00019 -2.34452 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-3.210163D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4602 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,17) 2.1024 -DE/DX = -0.0001 ! ! R15 R(10,19) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R20 R(17,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2208 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8868 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.891 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6827 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3497 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9647 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.081 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5005 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.0331 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.5739 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.587 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4474 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6006 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0392 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3601 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8145 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6629 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2064 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6616 -DE/DX = -0.0001 ! ! A21 A(3,10,19) 123.9934 -DE/DX = 0.0 ! ! A22 A(7,10,17) 100.1317 -DE/DX = 0.0001 ! ! A23 A(7,10,19) 113.3682 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7957 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.3299 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4628 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4634 -DE/DX = 0.0 ! ! A28 A(10,17,15) 121.3595 -DE/DX = -0.0001 ! ! A29 A(15,17,19) 113.8318 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3219 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.32 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1154 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2428 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.098 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.8063 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.482 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2263 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9526 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.8998 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6625 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.7152 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1862 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6578 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0941 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2501 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2621 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 113.3901 -DE/DX = 0.0001 ! ! D19 D(2,3,10,19) -165.6899 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.4749 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -59.3469 -DE/DX = 0.0001 ! ! D22 D(4,3,10,19) 21.5732 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1515 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9333 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.081 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.0038 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0549 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 175.3739 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3041 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 2.7329 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8321 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4709 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2563 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4406 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 39.9684 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 164.7416 -DE/DX = 0.0 ! ! D37 D(16,15,17,10) -102.088 -DE/DX = 0.0 ! ! 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3,0.00001625,0.00003364,0.00001148,-0.00006580,0.00000264,0.00000095,0 .00000388,0.00000049,-0.00000030,0.00000100,0.00001119,-0.00000350,0.0 0001968,-0.00002074,0.00005595,-0.00002420,0.00000221,-0.00000524,-0.0 0000410,-0.00003611,-0.00004247,-0.00002560,0.00002532,-0.00000970,0.0 0002674,-0.00000034,-0.00000172,-0.00000122|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE 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 28 11:15:54 2018.