Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8028. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_pm6. 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 -0.47656 2.04859 0.54069 C -0.96684 1.35896 -0.55032 C -1.42162 -0.04864 -0.40101 C -0.76552 -0.82109 0.68723 C 0.19335 -0.06534 1.51852 C 0.13199 1.3055 1.59123 H -2.84434 0.02077 -1.99208 H -0.41105 3.13115 0.54071 H -1.26381 1.88043 -1.46232 C -2.37685 -0.54539 -1.19935 C -1.02898 -2.11398 0.93233 H 0.74945 -0.64102 2.25846 H 0.64442 1.84721 2.38687 H -0.5533 -2.67719 1.72168 H -2.75868 -1.55351 -1.11705 H -1.73012 -2.70136 0.35847 S 1.63364 -0.0655 -0.43738 O 2.00958 -1.42878 -0.57579 O 0.77733 0.80751 -1.2258 Add virtual bond connecting atoms O19 and C2 Dist= 3.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3807 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4234 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0845 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4868 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.95 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4871 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3404 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.477 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.342 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3741 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4209 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.455 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.3114 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.3347 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.6861 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1424 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2068 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 95.5866 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.9307 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 92.3297 calculate D2E/DX2 analytically ! ! A9 A(9,2,19) 95.1071 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.488 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.6006 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.903 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6262 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.1924 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.1711 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.7462 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2962 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.9123 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.0543 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.6902 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.878 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4448 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 123.4993 calculate D2E/DX2 analytically ! ! A24 A(7,10,15) 113.0559 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.3238 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.6752 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 112.9992 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.7341 calculate D2E/DX2 analytically ! ! A29 A(2,19,17) 120.5564 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 27.43 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.9703 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -68.5411 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -161.9673 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.6324 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) 102.0616 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.4721 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 171.538 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.2342 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.7759 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -27.6338 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 151.351 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 167.1257 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -13.8895 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) 70.1993 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,10) -110.8159 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) 63.1587 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) -57.4348 calculate D2E/DX2 analytically ! ! D19 D(9,2,19,17) -174.74 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 3.2266 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -177.9317 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -175.7206 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 3.1211 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.5001 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,15) -178.5302 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.604 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,15) 0.3657 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 21.6414 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.4782 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -157.2257 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 6.6547 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.9606 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,16) 0.4843 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -1.26 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,16) 179.2636 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -23.5676 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 163.5776 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 173.2977 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 0.4429 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,2) 108.1211 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.476555 2.048589 0.540688 2 6 0 -0.966841 1.358964 -0.550323 3 6 0 -1.421621 -0.048639 -0.401006 4 6 0 -0.765519 -0.821091 0.687234 5 6 0 0.193352 -0.065339 1.518517 6 6 0 0.131994 1.305504 1.591233 7 1 0 -2.844338 0.020765 -1.992076 8 1 0 -0.411049 3.131147 0.540711 9 1 0 -1.263814 1.880432 -1.462324 10 6 0 -2.376851 -0.545388 -1.199349 11 6 0 -1.028979 -2.113978 0.932325 12 1 0 0.749454 -0.641023 2.258455 13 1 0 0.644424 1.847210 2.386867 14 1 0 -0.553296 -2.677186 1.721678 15 1 0 -2.758682 -1.553508 -1.117045 16 1 0 -1.730116 -2.701362 0.358474 17 16 0 1.633639 -0.065503 -0.437375 18 8 0 2.009583 -1.428784 -0.575786 19 8 0 0.777332 0.807512 -1.225795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380677 0.000000 3 C 2.485619 1.486764 0.000000 4 C 2.887913 2.514899 1.487084 0.000000 5 C 2.423555 2.766728 2.508582 1.477033 0.000000 6 C 1.423430 2.407604 2.866433 2.478941 1.374141 7 H 4.016635 2.719269 2.135520 3.494125 4.643193 8 H 1.084538 2.154041 3.466861 3.970806 3.396900 9 H 2.158729 1.091727 2.207400 3.488140 3.846397 10 C 3.656169 2.456811 1.340364 2.496317 3.771364 11 C 4.217288 3.776696 2.489491 1.342027 2.456550 12 H 3.418747 3.851604 3.483851 2.190046 1.090032 13 H 2.169222 3.385505 3.954114 3.463600 2.148335 14 H 4.871712 4.650109 3.488414 2.135463 2.724060 15 H 4.575072 3.466174 2.136604 2.786495 4.227924 16 H 4.915959 4.230218 2.776494 2.138679 3.463242 17 S 3.143073 2.967214 3.055523 2.755289 2.428979 18 O 4.418090 4.078148 3.702500 3.108971 3.089301 19 O 2.496591 1.950000 2.499733 2.948291 2.938392 6 7 8 9 10 6 C 0.000000 7 H 4.832102 0.000000 8 H 2.175193 4.691522 0.000000 9 H 3.406322 2.497410 2.510706 0.000000 10 C 4.184191 1.080504 4.517643 2.681904 0.000000 11 C 3.670814 4.050281 5.295898 4.663132 2.970062 12 H 2.148350 5.605383 4.304263 4.924955 4.662546 13 H 1.090442 5.889185 2.484111 4.296364 5.264368 14 H 4.043323 5.130281 5.928883 5.604872 4.049977 15 H 4.885154 1.803150 5.495956 3.761089 1.081145 16 H 4.587169 3.765176 5.982584 4.952331 2.737390 17 S 2.872255 4.740972 3.918670 3.637639 4.110344 18 O 3.962025 5.260002 5.281950 4.738353 4.517745 19 O 2.932593 3.784528 3.151519 2.318055 3.432187 11 12 13 14 15 11 C 0.000000 12 H 2.662901 0.000000 13 H 4.539491 2.493757 0.000000 14 H 1.080072 2.476135 4.727279 0.000000 15 H 2.739693 4.953145 5.951757 3.766262 0.000000 16 H 1.079777 3.742084 5.517456 1.801059 2.133699 17 S 3.627928 2.894910 3.551529 4.032999 4.687067 18 O 3.460744 3.200221 4.623106 3.661311 4.800507 19 O 4.056519 3.773464 3.761644 4.754081 4.253191 16 17 18 19 16 H 0.000000 17 S 4.346950 0.000000 18 O 4.059267 1.420925 0.000000 19 O 4.594497 1.454999 2.634763 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476558 2.048589 0.540688 2 6 0 -0.966843 1.358963 -0.550323 3 6 0 -1.421621 -0.048641 -0.401006 4 6 0 -0.765518 -0.821092 0.687234 5 6 0 0.193352 -0.065339 1.518517 6 6 0 0.131992 1.305504 1.591233 7 1 0 -2.844338 0.020762 -1.992076 8 1 0 -0.411053 3.131147 0.540711 9 1 0 -1.263816 1.880431 -1.462324 10 6 0 -2.376850 -0.545391 -1.199349 11 6 0 -1.028976 -2.113979 0.932325 12 1 0 0.749455 -0.641022 2.258455 13 1 0 0.644422 1.847211 2.386867 14 1 0 -0.553293 -2.677187 1.721678 15 1 0 -2.758680 -1.553511 -1.117045 16 1 0 -1.730113 -2.701364 0.358474 17 16 0 1.633639 -0.065501 -0.437375 18 8 0 2.009585 -1.428781 -0.575786 19 8 0 0.777331 0.807513 -1.225795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899677 1.0848612 0.9284824 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.900563553112 3.871271378787 1.021752114493 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.827068148330 2.568067806002 -1.039959883473 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 -2.686474387181 -0.091917470157 -0.757791646489 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.446619419612 -1.551638610642 1.298683920363 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 0.365382335300 -0.123471982074 2.869581129286 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 0.249429196478 2.467045710383 3.006994454765 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 -5.375020050007 0.039233633874 -3.764478204739 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 -0.776777777042 5.917009680528 1.021795578194 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 -2.388267051167 3.553498793238 -2.763392006391 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 -4.491596277036 -1.030639352304 -2.266441276595 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 -1.944483532778 -3.994841600004 1.761838787998 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 1.416264212638 -1.211355733232 4.267861304601 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.217780245721 3.490722936992 4.510524816777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.045571571560 -5.059149322854 3.253499780169 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 H15 Shell 15 S 6 bf 39 - 39 -5.213149852518 -2.935710986900 -2.110909256954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -3.269439020661 -5.104838194314 0.677417556915 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 S17 Shell 17 SPD 6 bf 41 - 49 3.087130318450 -0.123778406076 -0.826519096216 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 O18 Shell 18 SP 6 bf 50 - 53 3.797564824182 -2.700005226997 -1.088077979995 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 O19 Shell 19 SP 6 bf 54 - 57 1.468942486695 1.525978778238 -2.316416973906 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 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 348.7734844622 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) = 0.894870243081E-02 A.U. after 22 cycles NFock= 21 Conv=0.29D-08 -V/T= 1.0003 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=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.27D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.04D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.32D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.47D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.34D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.42D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.33D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.61D-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 -- -1.17275 -1.10918 -1.07850 -1.01315 -0.98953 Alpha occ. eigenvalues -- -0.89934 -0.84444 -0.77057 -0.74591 -0.71656 Alpha occ. eigenvalues -- -0.63162 -0.60581 -0.59935 -0.58389 -0.54686 Alpha occ. eigenvalues -- -0.53963 -0.52459 -0.52114 -0.50909 -0.48931 Alpha occ. eigenvalues -- -0.47438 -0.45274 -0.44333 -0.43394 -0.42657 Alpha occ. eigenvalues -- -0.40116 -0.37062 -0.34895 -0.30891 Alpha virt. eigenvalues -- -0.02877 -0.01628 0.02046 0.03069 0.04495 Alpha virt. eigenvalues -- 0.08688 0.10459 0.13687 0.13979 0.15360 Alpha virt. eigenvalues -- 0.16765 0.17872 0.19161 0.19776 0.20913 Alpha virt. eigenvalues -- 0.21283 0.21398 0.21635 0.22094 0.22454 Alpha virt. eigenvalues -- 0.22810 0.22941 0.23899 0.28265 0.29231 Alpha virt. eigenvalues -- 0.29694 0.30523 0.33346 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17275 -1.10918 -1.07850 -1.01315 -0.98953 1 1 C 1S 0.06128 -0.25270 -0.19909 0.33898 0.18565 2 1PX 0.00864 -0.00930 0.00957 0.04648 -0.06099 3 1PY -0.03554 0.10227 0.07646 -0.06224 -0.01801 4 1PZ -0.00354 0.01812 -0.00097 0.05066 -0.11823 5 2 C 1S 0.06711 -0.27345 -0.21406 0.08662 0.38120 6 1PX 0.02296 -0.03829 0.02338 0.08039 -0.03713 7 1PY -0.02631 0.04595 0.03598 0.12013 -0.01983 8 1PZ 0.02183 -0.07038 -0.06751 0.10415 0.00044 9 3 C 1S 0.07820 -0.26259 -0.28214 -0.33416 0.27157 10 1PX 0.03321 -0.04523 -0.01074 0.09180 -0.08600 11 1PY 0.00402 -0.03401 -0.00024 0.14103 0.12865 12 1PZ 0.01539 -0.03201 -0.03585 0.05037 -0.14924 13 4 C 1S 0.10074 -0.23516 -0.29107 -0.27529 -0.34363 14 1PX 0.02810 -0.00435 0.00568 0.10187 -0.07552 15 1PY 0.02544 -0.06549 -0.03226 0.12665 0.12001 16 1PZ -0.01119 0.01656 0.00784 0.07734 -0.13969 17 5 C 1S 0.10824 -0.22941 -0.23778 0.16564 -0.34544 18 1PX 0.00075 0.05159 0.05733 0.03652 0.03957 19 1PY 0.00830 -0.06105 -0.02537 0.17757 0.05533 20 1PZ -0.04618 0.05268 0.03944 0.03106 0.00580 21 6 C 1S 0.07761 -0.25137 -0.21614 0.39359 -0.12377 22 1PX -0.00147 0.03164 0.03453 -0.01780 -0.03295 23 1PY -0.02808 0.04491 0.04782 0.00172 0.12267 24 1PZ -0.03026 0.07757 0.04874 -0.06250 -0.05202 25 7 H 1S 0.00610 -0.03762 -0.05101 -0.12608 0.13149 26 8 H 1S 0.01413 -0.07224 -0.05744 0.12684 0.07499 27 9 H 1S 0.01576 -0.08568 -0.06747 0.01186 0.17528 28 10 C 1S 0.02183 -0.11123 -0.15345 -0.36107 0.28117 29 1PX 0.01513 -0.04961 -0.05476 -0.08295 0.05833 30 1PY 0.00483 -0.02742 -0.02585 -0.01430 0.08300 31 1PZ 0.01010 -0.04054 -0.05247 -0.07925 0.02512 32 11 C 1S 0.03479 -0.09156 -0.15557 -0.29932 -0.34934 33 1PX 0.01037 -0.00845 -0.01282 0.00663 -0.05146 34 1PY 0.02380 -0.05881 -0.07996 -0.08936 -0.10771 35 1PZ -0.00621 0.01274 0.01719 0.04810 -0.01417 36 12 H 1S 0.03587 -0.06298 -0.08063 0.04738 -0.16276 37 13 H 1S 0.02026 -0.07342 -0.06546 0.15360 -0.05316 38 14 H 1S 0.01210 -0.02833 -0.05248 -0.09809 -0.15197 39 15 H 1S 0.00741 -0.03670 -0.05686 -0.15523 0.07869 40 16 H 1S 0.01023 -0.03201 -0.05675 -0.13642 -0.11059 41 17 S 1S 0.61925 0.05537 0.10624 0.00263 -0.01290 42 1PX -0.08715 0.18552 -0.13666 0.01862 0.02717 43 1PY -0.13538 -0.30141 0.25863 -0.01867 -0.02723 44 1PZ -0.13823 0.02422 -0.15155 0.04410 -0.03264 45 1D 0 -0.04068 -0.02295 0.01184 -0.00223 -0.00822 46 1D+1 0.02545 -0.01787 0.03632 -0.00758 0.00118 47 1D-1 -0.02171 0.02520 -0.03972 0.00737 0.00552 48 1D+2 -0.05317 -0.04278 0.01835 -0.00385 -0.00593 49 1D-2 -0.07004 -0.00300 -0.02242 0.00038 -0.00503 50 18 O 1S 0.47574 0.46305 -0.29848 0.04392 0.08026 51 1PX -0.09112 -0.02786 0.01352 0.00128 0.00324 52 1PY 0.25225 0.15288 -0.06562 0.01067 0.01643 53 1PZ 0.00746 0.01865 -0.03263 0.00824 -0.00870 54 19 O 1S 0.39135 -0.37033 0.52519 -0.07525 0.01941 55 1PX 0.11244 -0.01027 0.13632 -0.02157 -0.05667 56 1PY -0.15950 0.03586 -0.10337 0.03182 0.02010 57 1PZ 0.11857 -0.09689 0.07642 0.01195 0.00316 6 7 8 9 10 O O O O O Eigenvalues -- -0.89934 -0.84444 -0.77057 -0.74591 -0.71656 1 1 C 1S -0.25705 0.31747 -0.10808 0.09617 -0.24064 2 1PX 0.09015 0.09595 -0.07310 -0.05387 0.02200 3 1PY -0.02063 0.08719 0.00338 0.04512 -0.13192 4 1PZ 0.19577 0.16150 -0.18329 -0.09036 0.07048 5 2 C 1S -0.32779 -0.18325 0.25318 0.04458 0.13881 6 1PX -0.05869 0.04899 -0.02909 -0.03590 -0.11979 7 1PY -0.13306 0.14542 0.11846 0.11432 -0.21388 8 1PZ -0.06500 0.06388 -0.16741 0.06155 -0.11455 9 3 C 1S 0.12220 -0.15488 -0.22737 -0.10362 0.18852 10 1PX -0.15009 -0.16606 -0.10766 -0.04997 0.04277 11 1PY -0.10816 -0.14782 0.17520 0.01367 0.18066 12 1PZ -0.11529 -0.09285 -0.21763 -0.04198 -0.06187 13 4 C 1S -0.14210 -0.13680 -0.21617 -0.03557 -0.20392 14 1PX 0.03271 -0.11570 0.14328 0.09181 -0.12304 15 1PY 0.16445 -0.25102 -0.13762 -0.01741 -0.07898 16 1PZ -0.01869 -0.00523 0.22883 0.06289 -0.11532 17 5 C 1S 0.26799 -0.24789 0.27463 0.05953 -0.13400 18 1PX 0.05941 0.04532 0.11613 0.05492 0.10848 19 1PY 0.16399 0.11273 -0.05129 -0.10092 0.23474 20 1PZ 0.07020 0.06370 0.16697 -0.04621 0.08951 21 6 C 1S 0.29390 0.26931 -0.05102 -0.14139 0.21086 22 1PX 0.07580 -0.01374 0.07885 -0.00510 0.10648 23 1PY -0.13905 0.24444 -0.19014 -0.02339 -0.01405 24 1PZ 0.10145 -0.02365 0.10041 -0.06756 0.13933 25 7 H 1S 0.16509 0.12367 0.18038 0.08997 -0.14955 26 8 H 1S -0.12443 0.19644 -0.04974 0.06818 -0.18998 27 9 H 1S -0.14269 -0.07777 0.23964 0.02520 0.07743 28 10 C 1S 0.37412 0.26119 0.16922 0.10802 -0.22874 29 1PX 0.01800 -0.05948 -0.10618 -0.06773 0.15136 30 1PY 0.01141 -0.07359 0.04189 -0.01465 0.13258 31 1PZ 0.01387 -0.02434 -0.14170 -0.05973 0.09124 32 11 C 1S -0.31719 0.32331 0.18211 -0.00651 0.24562 33 1PX -0.01682 -0.05114 0.04405 0.03181 -0.07797 34 1PY -0.03423 -0.07683 -0.13214 -0.01636 -0.20985 35 1PZ -0.00121 -0.01986 0.10826 0.02704 -0.00454 36 12 H 1S 0.11460 -0.10573 0.24379 0.05847 -0.06608 37 13 H 1S 0.15391 0.17844 -0.01377 -0.10304 0.18632 38 14 H 1S -0.14024 0.15096 0.18343 0.02116 0.16213 39 15 H 1S 0.15796 0.17740 0.07906 0.07017 -0.19997 40 16 H 1S -0.12351 0.20408 0.08423 -0.01422 0.20706 41 17 S 1S 0.03965 -0.00319 -0.09539 0.48608 0.15580 42 1PX -0.00558 0.04217 0.00412 0.00247 0.01670 43 1PY 0.02034 0.02188 -0.01732 0.05366 0.01086 44 1PZ 0.02105 -0.05555 0.03196 0.06292 -0.00331 45 1D 0 0.00719 -0.00059 -0.00102 0.00735 0.00070 46 1D+1 0.00018 0.00663 -0.00370 -0.00312 0.00213 47 1D-1 -0.00324 -0.00567 0.00324 -0.00367 0.00541 48 1D+2 0.00238 -0.00928 -0.00312 0.00853 0.00449 49 1D-2 0.00110 -0.00718 -0.00064 0.00845 0.00000 50 18 O 1S -0.04738 0.02827 0.10032 -0.47194 -0.14531 51 1PX 0.00084 0.01499 0.01227 -0.06708 -0.01547 52 1PY 0.00392 0.00473 -0.04248 0.23271 0.09194 53 1PZ 0.00496 -0.01557 0.01107 0.04224 0.00049 54 19 O 1S -0.04114 0.03574 0.15047 -0.46740 -0.14781 55 1PX 0.06145 0.07792 -0.09795 0.18667 0.01492 56 1PY -0.03704 0.00372 0.08110 -0.15040 -0.07360 57 1PZ -0.00847 -0.01884 -0.03836 0.16388 0.04592 11 12 13 14 15 O O O O O Eigenvalues -- -0.63162 -0.60581 -0.59935 -0.58389 -0.54686 1 1 C 1S 0.04836 0.04725 -0.17667 -0.05230 0.02160 2 1PX 0.00574 0.06860 0.10754 -0.20819 0.04039 3 1PY 0.37033 -0.04057 -0.12237 -0.12653 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1S 0.85582 28 10 C 1S 1.12342 29 1PX 1.03031 30 1PY 1.12463 31 1PZ 1.05093 32 11 C 1S 1.12238 33 1PX 1.09038 34 1PY 1.03488 35 1PZ 1.10708 36 12 H 1S 0.83505 37 13 H 1S 0.86287 38 14 H 1S 0.83964 39 15 H 1S 0.83982 40 16 H 1S 0.84097 41 17 S 1S 1.88930 42 1PX 0.79681 43 1PY 0.79675 44 1PZ 0.87145 45 1D 0 0.06732 46 1D+1 0.03684 47 1D-1 0.09319 48 1D+2 0.11360 49 1D-2 0.17495 50 18 O 1S 1.87357 51 1PX 1.57455 52 1PY 1.47076 53 1PZ 1.67966 54 19 O 1S 1.88569 55 1PX 1.51367 56 1PY 1.55557 57 1PZ 1.64511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324316 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.911898 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.007877 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.940306 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.317028 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.022498 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.843018 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855821 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.329279 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.354721 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835050 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.862870 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839642 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839824 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840966 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.840208 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.598540 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.600050 Mulliken charges: 1 1 C -0.324316 2 C 0.088102 3 C -0.007877 4 C 0.059694 5 C -0.317028 6 C -0.022498 7 H 0.156982 8 H 0.163911 9 H 0.144179 10 C -0.329279 11 C -0.354721 12 H 0.164950 13 H 0.137130 14 H 0.160358 15 H 0.160176 16 H 0.159034 17 S 1.159792 18 O -0.598540 19 O -0.600050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.160404 2 C 0.232281 3 C -0.007877 4 C 0.059694 5 C -0.152077 6 C 0.114633 10 C -0.012121 11 C -0.035329 17 S 1.159792 18 O -0.598540 19 O -0.600050 APT charges: 1 1 C -0.324316 2 C 0.088102 3 C -0.007877 4 C 0.059694 5 C -0.317028 6 C -0.022498 7 H 0.156982 8 H 0.163911 9 H 0.144179 10 C -0.329279 11 C -0.354721 12 H 0.164950 13 H 0.137130 14 H 0.160358 15 H 0.160176 16 H 0.159034 17 S 1.159792 18 O -0.598540 19 O -0.600050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.160404 2 C 0.232281 3 C -0.007877 4 C 0.059694 5 C -0.152077 6 C 0.114633 10 C -0.012121 11 C -0.035329 17 S 1.159792 18 O -0.598540 19 O -0.600050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4303 Y= 0.8844 Z= 1.3103 Tot= 1.6384 N-N= 3.487734844622D+02 E-N=-6.258778064996D+02 KE=-3.454762775145D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172748 -0.920273 2 O -1.109175 -1.000836 3 O -1.078496 -0.970079 4 O -1.013150 -1.023726 5 O -0.989533 -1.004836 6 O -0.899336 -0.911077 7 O -0.844436 -0.861563 8 O -0.770572 -0.771542 9 O -0.745910 -0.633416 10 O -0.716557 -0.721333 11 O -0.631625 -0.628858 12 O -0.605810 -0.581063 13 O -0.599352 -0.599858 14 O -0.583893 -0.495779 15 O -0.546863 -0.399549 16 O -0.539630 -0.441212 17 O -0.524588 -0.507653 18 O -0.521136 -0.462932 19 O -0.509088 -0.530298 20 O -0.489313 -0.483587 21 O -0.474381 -0.388548 22 O -0.452735 -0.431220 23 O -0.443330 -0.384581 24 O -0.433942 -0.350199 25 O -0.426568 -0.395685 26 O -0.401163 -0.395539 27 O -0.370621 -0.361482 28 O -0.348953 -0.273045 29 O -0.308914 -0.344049 30 V -0.028772 -0.288310 31 V -0.016276 -0.165610 32 V 0.020461 -0.117709 33 V 0.030693 -0.267266 34 V 0.044952 -0.250873 35 V 0.086877 -0.218933 36 V 0.104592 -0.055448 37 V 0.136869 -0.221264 38 V 0.139787 -0.224298 39 V 0.153604 -0.240179 40 V 0.167650 -0.185842 41 V 0.178718 -0.211420 42 V 0.191612 -0.243276 43 V 0.197765 -0.213685 44 V 0.209125 -0.197806 45 V 0.212826 -0.247007 46 V 0.213984 -0.220373 47 V 0.216350 -0.227707 48 V 0.220940 -0.236747 49 V 0.224545 -0.241194 50 V 0.228102 -0.236665 51 V 0.229409 -0.240836 52 V 0.238989 -0.250690 53 V 0.282648 -0.063985 54 V 0.292310 -0.126957 55 V 0.296939 -0.104596 56 V 0.305227 -0.107881 57 V 0.333465 -0.047012 Total kinetic energy from orbitals=-3.454762775145D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.355 -17.561 123.235 21.183 -5.442 72.561 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 -0.000001287 -0.000046256 0.000029802 2 6 -0.008507482 0.002770255 0.003268827 3 6 0.000019757 -0.000018786 0.000016085 4 6 -0.000008415 0.000014202 -0.000016365 5 6 -0.001393850 0.000001374 0.001906541 6 6 -0.000014261 0.000023349 -0.000017108 7 1 0.000001241 -0.000004192 0.000000366 8 1 -0.000017852 0.000017307 0.000004016 9 1 0.000000200 -0.000008313 0.000024087 10 6 -0.000021233 0.000002089 -0.000004027 11 6 0.000010656 -0.000018989 0.000002375 12 1 -0.000000978 0.000006927 -0.000003367 13 1 0.000011526 -0.000004130 -0.000005840 14 1 -0.000004703 -0.000002150 0.000003646 15 1 0.000003286 0.000003697 -0.000006664 16 1 -0.000001931 -0.000003853 0.000001544 17 16 0.001425969 -0.000004141 -0.001839767 18 8 0.000018069 -0.000043153 -0.000006995 19 8 0.008481289 -0.002685237 -0.003357157 ------------------------------------------------------------------- Cartesian Forces: Max 0.008507482 RMS 0.001836073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011453048 RMS 0.001548155 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04006 0.00194 0.00919 0.01060 0.01173 Eigenvalues --- 0.01683 0.01835 0.01936 0.01969 0.02075 Eigenvalues --- 0.02425 0.02890 0.03770 0.04210 0.04441 Eigenvalues --- 0.04585 0.06565 0.07630 0.07877 0.08537 Eigenvalues --- 0.08595 0.10178 0.10455 0.10680 0.10804 Eigenvalues --- 0.10933 0.13776 0.14564 0.14852 0.15719 Eigenvalues --- 0.17894 0.19090 0.25985 0.26210 0.26845 Eigenvalues --- 0.26877 0.27029 0.27722 0.27935 0.28023 Eigenvalues --- 0.28167 0.36846 0.37415 0.39100 0.45539 Eigenvalues --- 0.50277 0.56762 0.60004 0.70388 0.75610 Eigenvalues --- 0.77078 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 0.76286 -0.21143 0.20598 -0.18490 0.17725 R19 D30 D11 D4 R2 1 -0.17303 -0.16634 0.16410 -0.15076 0.13824 RFO step: Lambda0=2.321092796D-03 Lambda=-8.32048772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04081176 RMS(Int)= 0.00111835 Iteration 2 RMS(Cart)= 0.00170320 RMS(Int)= 0.00043125 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00043125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60910 0.00039 0.00000 0.02594 0.02600 2.63510 R2 2.68989 0.00031 0.00000 -0.02836 -0.02829 2.66160 R3 2.04948 0.00002 0.00000 -0.00058 -0.00058 2.04890 R4 2.80958 0.00027 0.00000 0.00351 0.00353 2.81311 R5 2.06306 -0.00002 0.00000 0.00019 0.00019 2.06325 R6 3.68497 0.01145 0.00000 -0.09979 -0.09979 3.58517 R7 2.81018 0.00045 0.00000 -0.00028 -0.00034 2.80984 R8 2.53292 0.00002 0.00000 -0.00107 -0.00107 2.53185 R9 2.79119 0.00020 0.00000 0.00391 0.00383 2.79502 R10 2.53606 0.00002 0.00000 -0.00117 -0.00117 2.53489 R11 2.59675 -0.00003 0.00000 0.02538 0.02539 2.62214 R12 2.05986 -0.00001 0.00000 0.00026 0.00026 2.06012 R13 2.06064 0.00000 0.00000 0.00026 0.00026 2.06089 R14 2.04186 0.00000 0.00000 0.00021 0.00021 2.04207 R15 2.04307 -0.00001 0.00000 0.00088 0.00088 2.04395 R16 2.04104 0.00000 0.00000 -0.00010 -0.00010 2.04094 R17 2.04048 0.00000 0.00000 -0.00046 -0.00046 2.04002 R18 2.68516 0.00005 0.00000 0.01035 0.01035 2.69551 R19 2.74955 -0.00012 0.00000 0.03358 0.03358 2.78313 A1 2.06492 0.00063 0.00000 -0.00809 -0.00892 2.05601 A2 2.11769 -0.00040 0.00000 -0.00736 -0.00693 2.11076 A3 2.08892 -0.00014 0.00000 0.01456 0.01494 2.10386 A4 2.09688 -0.00095 0.00000 -0.01424 -0.01538 2.08150 A5 2.11546 0.00028 0.00000 -0.00436 -0.00444 2.11102 A6 1.66830 0.00169 0.00000 0.00988 0.01012 1.67842 A7 2.04083 0.00046 0.00000 0.00537 0.00507 2.04589 A8 1.61146 0.00134 0.00000 0.02920 0.02941 1.64086 A9 1.65993 -0.00226 0.00000 0.01196 0.01182 1.67176 A10 2.01565 0.00040 0.00000 -0.00699 -0.00790 2.00775 A11 2.10488 -0.00019 0.00000 0.00204 0.00249 2.10737 A12 2.16251 -0.00021 0.00000 0.00502 0.00547 2.16798 A13 2.01806 0.00020 0.00000 -0.00740 -0.00843 2.00963 A14 2.15011 -0.00009 0.00000 0.00266 0.00316 2.15327 A15 2.11483 -0.00012 0.00000 0.00483 0.00534 2.12017 A16 2.10742 -0.00033 0.00000 -0.01889 -0.02128 2.08614 A17 2.02975 0.00018 0.00000 0.00037 -0.00090 2.02885 A18 2.11032 0.00020 0.00000 -0.00715 -0.00830 2.10202 A19 2.09534 0.00012 0.00000 -0.00625 -0.00716 2.08818 A20 2.07153 -0.00005 0.00000 0.01270 0.01313 2.08466 A21 2.10972 -0.00002 0.00000 -0.00755 -0.00714 2.10258 A22 2.15452 0.00000 0.00000 0.00135 0.00135 2.15587 A23 2.15547 0.00000 0.00000 -0.00173 -0.00173 2.15374 A24 1.97320 0.00000 0.00000 0.00037 0.00037 1.97357 A25 2.15241 0.00000 0.00000 -0.00064 -0.00064 2.15176 A26 2.15854 0.00000 0.00000 0.00032 0.00032 2.15885 A27 1.97221 0.00000 0.00000 0.00032 0.00032 1.97253 A28 2.31665 0.00000 0.00000 -0.03618 -0.03618 2.28047 A29 2.10411 0.00642 0.00000 -0.00388 -0.00388 2.10023 D1 0.47874 0.00005 0.00000 0.07291 0.07278 0.55153 D2 -2.93163 -0.00081 0.00000 0.01568 0.01581 -2.91583 D3 -1.19627 -0.00237 0.00000 0.03522 0.03528 -1.16099 D4 -2.82686 0.00067 0.00000 0.06812 0.06804 -2.75882 D5 0.04594 -0.00019 0.00000 0.01088 0.01106 0.05701 D6 1.78131 -0.00175 0.00000 0.03043 0.03053 1.81184 D7 -0.02569 -0.00033 0.00000 -0.00014 0.00003 -0.02566 D8 2.99390 0.00014 0.00000 -0.01086 -0.01083 2.98308 D9 -3.00605 -0.00091 0.00000 0.00666 0.00686 -2.99919 D10 0.01354 -0.00044 0.00000 -0.00407 -0.00400 0.00954 D11 -0.48230 -0.00007 0.00000 -0.05098 -0.05073 -0.53303 D12 2.64157 -0.00051 0.00000 -0.04657 -0.04645 2.59513 D13 2.91689 0.00077 0.00000 0.00518 0.00543 2.92232 D14 -0.24242 0.00033 0.00000 0.00958 0.00971 -0.23270 D15 1.22521 0.00258 0.00000 -0.02393 -0.02397 1.20124 D16 -1.93410 0.00214 0.00000 -0.01952 -0.01968 -1.95378 D17 1.10233 -0.00008 0.00000 0.02179 0.02156 1.12389 D18 -1.00243 0.00052 0.00000 0.03111 0.03143 -0.97100 D19 -3.04979 0.00010 0.00000 0.02105 0.02096 -3.02883 D20 0.05632 0.00047 0.00000 -0.03666 -0.03675 0.01957 D21 -3.10549 0.00004 0.00000 -0.03190 -0.03206 -3.13756 D22 -3.06690 0.00092 0.00000 -0.04119 -0.04116 -3.10806 D23 0.05447 0.00049 0.00000 -0.03643 -0.03647 0.01800 D24 0.02618 0.00023 0.00000 -0.00380 -0.00375 0.02243 D25 -3.11594 0.00023 0.00000 -0.00482 -0.00477 -3.12071 D26 -3.13468 -0.00023 0.00000 0.00086 0.00080 -3.13388 D27 0.00638 -0.00024 0.00000 -0.00016 -0.00022 0.00617 D28 0.37771 -0.00053 0.00000 0.10828 0.10795 0.48567 D29 -3.04522 -0.00027 0.00000 0.00853 0.00846 -3.03676 D30 -2.74411 -0.00011 0.00000 0.10365 0.10339 -2.64072 D31 0.11615 0.00015 0.00000 0.00390 0.00390 0.12004 D32 3.14091 0.00023 0.00000 -0.00235 -0.00232 3.13859 D33 0.00845 0.00023 0.00000 -0.00135 -0.00132 0.00713 D34 -0.02199 -0.00022 0.00000 0.00253 0.00250 -0.01949 D35 3.12874 -0.00023 0.00000 0.00353 0.00350 3.13224 D36 -0.41133 0.00047 0.00000 -0.09254 -0.09216 -0.50349 D37 2.85497 -0.00001 0.00000 -0.08302 -0.08262 2.77235 D38 3.02462 0.00021 0.00000 0.01074 0.01050 3.03512 D39 0.00773 -0.00027 0.00000 0.02027 0.02003 0.02776 D40 1.88707 0.00001 0.00000 -0.04976 -0.04976 1.83731 Item Value Threshold Converged? Maximum Force 0.011453 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.130037 0.001800 NO RMS Displacement 0.041243 0.001200 NO Predicted change in Energy= 7.958748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491398 2.041952 0.555393 2 6 0 -0.938118 1.347106 -0.568029 3 6 0 -1.408799 -0.056911 -0.415628 4 6 0 -0.750929 -0.826395 0.673398 5 6 0 0.252460 -0.073684 1.457141 6 6 0 0.131703 1.303161 1.579934 7 1 0 -2.834372 0.019662 -2.004276 8 1 0 -0.477848 3.125981 0.571402 9 1 0 -1.234254 1.877429 -1.475302 10 6 0 -2.368537 -0.547706 -1.211294 11 6 0 -1.043674 -2.104971 0.954318 12 1 0 0.818267 -0.646196 2.192368 13 1 0 0.622804 1.830542 2.398499 14 1 0 -0.563014 -2.663405 1.743973 15 1 0 -2.755643 -1.554079 -1.126195 16 1 0 -1.774822 -2.685059 0.411810 17 16 0 1.628587 -0.057347 -0.394168 18 8 0 1.948777 -1.435534 -0.575014 19 8 0 0.780929 0.843777 -1.193228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394434 0.000000 3 C 2.487917 1.488634 0.000000 4 C 2.882481 2.510038 1.486902 0.000000 5 C 2.417103 2.745438 2.503463 1.479060 0.000000 6 C 1.408457 2.400040 2.864474 2.477067 1.387575 7 H 4.016352 2.724095 2.135866 3.496640 4.638821 8 H 1.084232 2.162070 3.460014 3.963112 3.399373 9 H 2.168553 1.091826 2.212475 3.487289 3.823138 10 C 3.653924 2.459716 1.339799 2.499278 3.770261 11 C 4.202514 3.774324 2.490908 1.341407 2.461488 12 H 3.408966 3.831179 3.479759 2.191373 1.090168 13 H 2.164066 3.386809 3.950848 3.452887 2.156243 14 H 4.853683 4.644379 3.488989 2.134490 2.730188 15 H 4.570118 3.468691 2.135510 2.790508 4.232479 16 H 4.900248 4.233027 2.779531 2.138087 3.467257 17 S 3.130984 2.930988 3.037462 2.719049 2.306802 18 O 4.396042 4.009650 3.633087 3.036115 2.976875 19 O 2.472270 1.897191 2.492149 2.936045 2.854027 6 7 8 9 10 6 C 0.000000 7 H 4.826130 0.000000 8 H 2.170566 4.672959 0.000000 9 H 3.395598 2.508284 2.513967 0.000000 10 C 4.179457 1.080615 4.499854 2.690275 0.000000 11 C 3.658999 4.058812 5.275381 4.668928 2.978291 12 H 2.155560 5.603299 4.305434 4.902380 4.663725 13 H 1.090578 5.883518 2.495572 4.296184 5.256880 14 H 4.030284 5.138803 5.907551 5.606556 4.058288 15 H 4.880955 1.803853 5.474774 3.769847 1.081610 16 H 4.572227 3.778312 5.956157 4.966861 2.748681 17 S 2.826433 4.745143 3.937381 3.620507 4.109154 18 O 3.930142 5.199894 5.292466 4.681659 4.453346 19 O 2.884954 3.795703 3.147522 2.282316 3.443208 11 12 13 14 15 11 C 0.000000 12 H 2.669759 0.000000 13 H 4.511216 2.492976 0.000000 14 H 1.080017 2.485583 4.693626 0.000000 15 H 2.750065 4.960841 5.940794 3.778372 0.000000 16 H 1.079534 3.748527 5.485089 1.801001 2.146296 17 S 3.626590 2.773721 3.517771 4.020733 4.690153 18 O 3.426626 3.091846 4.611642 3.632418 4.738082 19 O 4.078756 3.699145 3.728165 4.767983 4.273352 16 17 18 19 16 H 0.000000 17 S 4.374662 0.000000 18 O 4.049731 1.426403 0.000000 19 O 4.643350 1.472768 2.634638 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391284 2.052100 0.585782 2 6 0 -0.895439 1.389980 -0.533088 3 6 0 -1.420291 0.004961 -0.383805 4 6 0 -0.767310 -0.804226 0.679072 5 6 0 0.286511 -0.103291 1.444428 6 6 0 0.226591 1.275797 1.585450 7 1 0 -2.881872 0.159756 -1.933561 8 1 0 -0.332043 3.134362 0.613326 9 1 0 -1.192433 1.943032 -1.426403 10 6 0 -2.419876 -0.435968 -1.159351 11 6 0 -1.105887 -2.072852 0.953529 12 1 0 0.846655 -0.707606 2.158227 13 1 0 0.760224 1.772443 2.396584 14 1 0 -0.628797 -2.660225 1.724123 15 1 0 -2.846372 -1.426369 -1.075172 16 1 0 -1.874368 -2.615527 0.424061 17 16 0 1.613968 -0.121734 -0.442064 18 8 0 1.871529 -1.509737 -0.646364 19 8 0 0.784399 0.823347 -1.208669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2999258 1.1069672 0.9383817 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8952006596 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.006427 -0.011139 0.021341 Ang= -2.86 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) = 0.948333426487E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001627659 0.000517099 0.002607404 2 6 0.001086703 -0.001672449 -0.002387995 3 6 -0.000418170 -0.000153844 -0.000083943 4 6 -0.000959701 -0.000591680 0.000093205 5 6 0.001833392 -0.002541922 -0.001179260 6 6 -0.000703206 0.003647278 -0.000542436 7 1 -0.000001922 0.000003559 0.000001082 8 1 -0.000205980 0.000046856 0.000137199 9 1 -0.000046294 0.000067822 -0.000076812 10 6 0.000088109 0.000002066 0.000069408 11 6 -0.000038160 0.000170724 -0.000047179 12 1 -0.000211566 -0.000141433 0.000593134 13 1 -0.000250204 -0.000005911 0.000122315 14 1 -0.000002797 0.000002977 0.000010803 15 1 0.000021051 -0.000013273 -0.000013817 16 1 0.000039435 -0.000021244 -0.000045148 17 16 0.001189113 -0.000825337 0.001997684 18 8 0.000122089 -0.000700993 -0.000122195 19 8 -0.003169549 0.002209704 -0.001133449 ------------------------------------------------------------------- Cartesian Forces: Max 0.003647278 RMS 0.001105228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040936 RMS 0.000610847 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05750 0.00246 0.00945 0.01071 0.01271 Eigenvalues --- 0.01696 0.01829 0.01933 0.01971 0.02066 Eigenvalues --- 0.02421 0.02885 0.03785 0.04358 0.04441 Eigenvalues --- 0.04689 0.06561 0.07636 0.07867 0.08537 Eigenvalues --- 0.08595 0.10164 0.10432 0.10680 0.10801 Eigenvalues --- 0.10913 0.13762 0.14558 0.14850 0.15702 Eigenvalues --- 0.17889 0.19067 0.25977 0.26189 0.26842 Eigenvalues --- 0.26867 0.27004 0.27659 0.27935 0.28022 Eigenvalues --- 0.28154 0.36830 0.37395 0.39098 0.45536 Eigenvalues --- 0.50275 0.56729 0.59999 0.70193 0.75608 Eigenvalues --- 0.77069 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R19 D37 1 -0.75242 0.21355 -0.20321 0.19403 -0.18098 D1 D30 R2 D4 D11 1 0.17253 0.17044 -0.15065 0.14740 -0.14679 RFO step: Lambda0=2.219176743D-04 Lambda=-9.62117815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00972778 RMS(Int)= 0.00005867 Iteration 2 RMS(Cart)= 0.00007774 RMS(Int)= 0.00002144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63510 0.00237 0.00000 -0.00348 -0.00349 2.63161 R2 2.66160 -0.00124 0.00000 0.00359 0.00359 2.66519 R3 2.04890 0.00005 0.00000 0.00042 0.00042 2.04932 R4 2.81311 0.00036 0.00000 -0.00181 -0.00182 2.81129 R5 2.06325 0.00011 0.00000 -0.00017 -0.00017 2.06308 R6 3.58517 -0.00211 0.00000 0.04379 0.04379 3.62897 R7 2.80984 0.00011 0.00000 0.00013 0.00013 2.80996 R8 2.53185 -0.00011 0.00000 0.00037 0.00037 2.53222 R9 2.79502 0.00085 0.00000 0.00051 0.00051 2.79553 R10 2.53489 -0.00016 0.00000 0.00001 0.00001 2.53490 R11 2.62214 0.00304 0.00000 -0.00136 -0.00135 2.62078 R12 2.06012 0.00036 0.00000 0.00054 0.00054 2.06065 R13 2.06089 -0.00002 0.00000 -0.00031 -0.00031 2.06058 R14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R15 2.04395 0.00000 0.00000 -0.00013 -0.00013 2.04381 R16 2.04094 0.00001 0.00000 0.00004 0.00004 2.04098 R17 2.04002 0.00001 0.00000 0.00016 0.00016 2.04018 R18 2.69551 0.00072 0.00000 -0.00042 -0.00042 2.69509 R19 2.78313 0.00271 0.00000 -0.00300 -0.00300 2.78012 A1 2.05601 -0.00007 0.00000 0.00330 0.00324 2.05924 A2 2.11076 0.00011 0.00000 0.00053 0.00055 2.11131 A3 2.10386 -0.00002 0.00000 -0.00256 -0.00254 2.10131 A4 2.08150 0.00010 0.00000 0.00551 0.00541 2.08690 A5 2.11102 0.00000 0.00000 0.00042 0.00038 2.11140 A6 1.67842 -0.00034 0.00000 -0.00522 -0.00519 1.67323 A7 2.04589 -0.00011 0.00000 -0.00023 -0.00027 2.04562 A8 1.64086 0.00012 0.00000 -0.00904 -0.00902 1.63185 A9 1.67176 0.00025 0.00000 -0.00371 -0.00372 1.66804 A10 2.00775 0.00015 0.00000 0.00272 0.00266 2.01041 A11 2.10737 -0.00002 0.00000 -0.00080 -0.00077 2.10659 A12 2.16798 -0.00012 0.00000 -0.00190 -0.00187 2.16611 A13 2.00963 0.00001 0.00000 0.00244 0.00239 2.01202 A14 2.15327 -0.00008 0.00000 -0.00074 -0.00072 2.15256 A15 2.12017 0.00007 0.00000 -0.00170 -0.00167 2.11850 A16 2.08614 -0.00025 0.00000 0.00280 0.00274 2.08888 A17 2.02885 0.00007 0.00000 0.00011 0.00012 2.02897 A18 2.10202 0.00000 0.00000 0.00025 0.00026 2.10227 A19 2.08818 -0.00008 0.00000 0.00163 0.00158 2.08976 A20 2.08466 0.00003 0.00000 -0.00148 -0.00146 2.08320 A21 2.10258 0.00007 0.00000 0.00059 0.00061 2.10319 A22 2.15587 0.00000 0.00000 -0.00032 -0.00032 2.15555 A23 2.15374 -0.00001 0.00000 0.00035 0.00035 2.15410 A24 1.97357 0.00000 0.00000 -0.00003 -0.00003 1.97354 A25 2.15176 0.00000 0.00000 0.00019 0.00019 2.15196 A26 2.15885 0.00000 0.00000 -0.00004 -0.00004 2.15882 A27 1.97253 0.00000 0.00000 -0.00016 -0.00016 1.97237 A28 2.28047 -0.00013 0.00000 0.00113 0.00113 2.28160 A29 2.10023 -0.00126 0.00000 -0.00521 -0.00521 2.09502 D1 0.55153 0.00008 0.00000 -0.02294 -0.02297 0.52856 D2 -2.91583 0.00003 0.00000 -0.00285 -0.00285 -2.91868 D3 -1.16099 0.00011 0.00000 -0.01045 -0.01045 -1.17144 D4 -2.75882 0.00018 0.00000 -0.01470 -0.01472 -2.77354 D5 0.05701 0.00013 0.00000 0.00539 0.00540 0.06240 D6 1.81184 0.00021 0.00000 -0.00221 -0.00220 1.80964 D7 -0.02566 0.00009 0.00000 0.00372 0.00372 -0.02195 D8 2.98308 0.00023 0.00000 0.01011 0.01010 2.99317 D9 -2.99919 -0.00002 0.00000 -0.00479 -0.00479 -3.00398 D10 0.00954 0.00011 0.00000 0.00159 0.00159 0.01114 D11 -0.53303 -0.00006 0.00000 0.02262 0.02264 -0.51039 D12 2.59513 -0.00002 0.00000 0.02350 0.02352 2.61865 D13 2.92232 -0.00003 0.00000 0.00320 0.00320 2.92552 D14 -0.23270 0.00001 0.00000 0.00408 0.00408 -0.22862 D15 1.20124 -0.00036 0.00000 0.01224 0.01223 1.21347 D16 -1.95378 -0.00032 0.00000 0.01312 0.01311 -1.94068 D17 1.12389 -0.00009 0.00000 -0.00582 -0.00583 1.11806 D18 -0.97100 -0.00017 0.00000 -0.00917 -0.00916 -0.98016 D19 -3.02883 -0.00011 0.00000 -0.00707 -0.00708 -3.03591 D20 0.01957 -0.00021 0.00000 -0.00396 -0.00395 0.01562 D21 -3.13756 -0.00009 0.00000 -0.00420 -0.00420 3.14142 D22 -3.10806 -0.00025 0.00000 -0.00488 -0.00488 -3.11294 D23 0.01800 -0.00013 0.00000 -0.00513 -0.00513 0.01287 D24 0.02243 -0.00002 0.00000 -0.00056 -0.00055 0.02188 D25 -3.12071 -0.00005 0.00000 -0.00115 -0.00114 -3.12185 D26 -3.13388 0.00002 0.00000 0.00045 0.00044 -3.13343 D27 0.00617 0.00000 0.00000 -0.00015 -0.00015 0.00602 D28 0.48567 0.00028 0.00000 -0.01491 -0.01491 0.47075 D29 -3.03676 -0.00020 0.00000 -0.00619 -0.00619 -3.04295 D30 -2.64072 0.00016 0.00000 -0.01467 -0.01467 -2.65539 D31 0.12004 -0.00032 0.00000 -0.00595 -0.00595 0.11409 D32 3.13859 -0.00006 0.00000 0.00009 0.00009 3.13868 D33 0.00713 -0.00001 0.00000 0.00033 0.00033 0.00746 D34 -0.01949 0.00007 0.00000 -0.00014 -0.00014 -0.01963 D35 3.13224 0.00012 0.00000 0.00010 0.00010 3.13233 D36 -0.50349 -0.00019 0.00000 0.01597 0.01598 -0.48751 D37 2.77235 -0.00032 0.00000 0.00968 0.00968 2.78202 D38 3.03512 0.00031 0.00000 0.00688 0.00688 3.04200 D39 0.02776 0.00017 0.00000 0.00059 0.00059 0.02835 D40 1.83731 -0.00003 0.00000 0.00988 0.00988 1.84719 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.028657 0.001800 NO RMS Displacement 0.009736 0.001200 NO Predicted change in Energy= 6.317902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486876 2.043871 0.555254 2 6 0 -0.950559 1.351350 -0.560415 3 6 0 -1.411832 -0.055196 -0.412018 4 6 0 -0.755164 -0.824919 0.677657 5 6 0 0.245094 -0.073863 1.467480 6 6 0 0.136063 1.303975 1.581709 7 1 0 -2.830103 0.015237 -2.007466 8 1 0 -0.466135 3.128022 0.570221 9 1 0 -1.249419 1.881652 -1.466696 10 6 0 -2.364457 -0.550903 -1.213493 11 6 0 -1.046571 -2.104540 0.955215 12 1 0 0.804810 -0.647160 2.207164 13 1 0 0.630471 1.832597 2.397256 14 1 0 -0.567394 -2.663889 1.745153 15 1 0 -2.744925 -1.560109 -1.133027 16 1 0 -1.775053 -2.684872 0.409228 17 16 0 1.632753 -0.057008 -0.407201 18 8 0 1.958262 -1.434340 -0.583243 19 8 0 0.783154 0.838420 -1.207674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392589 0.000000 3 C 2.489426 1.487672 0.000000 4 C 2.883906 2.511403 1.486969 0.000000 5 C 2.419242 2.751940 2.505646 1.479331 0.000000 6 C 1.410357 2.402433 2.866752 2.478666 1.386858 7 H 4.021642 2.722470 2.135862 3.495871 4.641123 8 H 1.084453 2.160918 3.462949 3.964949 3.400439 9 H 2.167042 1.091734 2.211358 3.488275 3.829752 10 C 3.658774 2.458493 1.339994 2.498271 3.771597 11 C 4.205061 3.774854 2.490492 1.341412 2.460581 12 H 3.411584 3.838601 3.481959 2.191919 1.090451 13 H 2.164733 3.388077 3.953073 3.455343 2.155827 14 H 4.856475 4.645924 3.488803 2.134624 2.728640 15 H 4.575779 3.467597 2.135826 2.788948 4.232231 16 H 4.903237 4.232149 2.778771 2.138143 3.466736 17 S 3.135736 2.946260 3.044589 2.732902 2.332447 18 O 4.401458 4.027634 3.645393 3.053514 2.998551 19 O 2.484755 1.920366 2.499917 2.947472 2.877190 6 7 8 9 10 6 C 0.000000 7 H 4.831269 0.000000 8 H 2.170921 4.682120 0.000000 9 H 3.397947 2.504895 2.513166 0.000000 10 C 4.184056 1.080617 4.507744 2.687889 0.000000 11 C 3.661842 4.056096 5.278715 4.668675 2.975551 12 H 2.155306 5.604861 4.306609 4.910397 4.664163 13 H 1.090412 5.888968 2.493737 4.297269 5.261956 14 H 4.033052 5.136119 5.910749 5.607413 4.055581 15 H 4.885986 1.803777 5.483841 3.767439 1.081539 16 H 4.575803 3.774139 5.960614 4.964728 2.744895 17 S 2.836920 4.741640 3.937651 3.631508 4.107521 18 O 3.937740 5.201743 5.293706 4.697394 4.456858 19 O 2.901056 3.791165 3.156567 2.299300 3.440598 11 12 13 14 15 11 C 0.000000 12 H 2.668135 0.000000 13 H 4.515861 2.493135 0.000000 14 H 1.080040 2.482659 4.698777 0.000000 15 H 2.746191 4.958928 5.946987 3.774108 0.000000 16 H 1.079617 3.747070 5.490567 1.800993 2.141096 17 S 3.636942 2.805116 3.527060 4.033498 4.685104 18 O 3.441663 3.120333 4.617281 3.648583 4.736882 19 O 4.084972 3.724049 3.742623 4.775913 4.266832 16 17 18 19 16 H 0.000000 17 S 4.380110 0.000000 18 O 4.060353 1.426181 0.000000 19 O 4.644608 1.471179 2.633672 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395205 2.055349 0.576947 2 6 0 -0.904933 1.391448 -0.536029 3 6 0 -1.420231 0.003460 -0.390685 4 6 0 -0.777309 -0.801207 0.681807 5 6 0 0.265458 -0.097739 1.460389 6 6 0 0.214182 1.282373 1.587027 7 1 0 -2.860699 0.144379 -1.961386 8 1 0 -0.330360 3.137619 0.599893 9 1 0 -1.197044 1.940931 -1.433036 10 6 0 -2.405271 -0.446700 -1.179758 11 6 0 -1.115630 -2.070309 0.954400 12 1 0 0.813679 -0.699310 2.186096 13 1 0 0.743007 1.783785 2.398155 14 1 0 -0.646474 -2.655116 1.731818 15 1 0 -2.824885 -1.440377 -1.100642 16 1 0 -1.875936 -2.616200 0.416338 17 16 0 1.621448 -0.121195 -0.437255 18 8 0 1.887993 -1.509016 -0.629345 19 8 0 0.795653 0.814435 -1.216373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950356 1.1002931 0.9357822 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4833648285 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001825 0.003714 -0.000695 Ang= 0.48 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) = 0.953410181108E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312151 -0.000065660 -0.000508130 2 6 -0.000384565 0.000318839 0.000498736 3 6 0.000123669 0.000074810 0.000011818 4 6 0.000163300 0.000047373 -0.000037874 5 6 -0.000286246 0.000372188 0.000136981 6 6 0.000113150 -0.000519942 0.000162161 7 1 -0.000000317 0.000000087 -0.000003794 8 1 0.000040187 -0.000006418 -0.000031258 9 1 0.000049421 -0.000025863 0.000010552 10 6 -0.000009245 -0.000002061 -0.000020804 11 6 -0.000009018 -0.000022168 0.000004957 12 1 0.000073299 0.000017724 -0.000125259 13 1 0.000053032 0.000012169 -0.000023467 14 1 0.000000017 -0.000000715 -0.000003259 15 1 -0.000004476 0.000000031 0.000005846 16 1 -0.000003982 0.000004481 0.000009211 17 16 -0.000230778 0.000075798 -0.000292746 18 8 0.000001192 0.000105912 0.000010794 19 8 0.000623512 -0.000386584 0.000195534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623512 RMS 0.000197476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445450 RMS 0.000103170 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06852 0.00240 0.00964 0.01073 0.01327 Eigenvalues --- 0.01688 0.01837 0.01935 0.01969 0.02087 Eigenvalues --- 0.02441 0.02903 0.03802 0.04389 0.04440 Eigenvalues --- 0.04758 0.06584 0.07646 0.07874 0.08537 Eigenvalues --- 0.08595 0.10169 0.10436 0.10680 0.10802 Eigenvalues --- 0.10916 0.13771 0.14564 0.14850 0.15714 Eigenvalues --- 0.17890 0.19098 0.25983 0.26208 0.26844 Eigenvalues --- 0.26875 0.27023 0.27711 0.27935 0.28023 Eigenvalues --- 0.28162 0.36834 0.37402 0.39099 0.45536 Eigenvalues --- 0.50276 0.56740 0.60001 0.70200 0.75608 Eigenvalues --- 0.77070 Eigenvectors required to have negative eigenvalues: R6 D28 R19 D36 D37 1 0.76020 -0.20087 -0.20037 0.19330 0.17399 D1 D30 R2 D11 D4 1 -0.17321 -0.16121 0.15481 0.15056 -0.14781 RFO step: Lambda0=5.987396050D-06 Lambda=-3.52798280D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250832 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63161 -0.00045 0.00000 0.00057 0.00057 2.63218 R2 2.66519 0.00022 0.00000 -0.00067 -0.00067 2.66452 R3 2.04932 -0.00001 0.00000 -0.00003 -0.00003 2.04929 R4 2.81129 -0.00012 0.00000 0.00004 0.00005 2.81134 R5 2.06308 -0.00003 0.00000 -0.00002 -0.00002 2.06305 R6 3.62897 0.00044 0.00000 -0.00467 -0.00467 3.62430 R7 2.80996 -0.00004 0.00000 0.00000 0.00000 2.80996 R8 2.53222 0.00002 0.00000 -0.00002 -0.00002 2.53220 R9 2.79553 -0.00012 0.00000 0.00012 0.00012 2.79565 R10 2.53490 0.00002 0.00000 -0.00005 -0.00005 2.53485 R11 2.62078 -0.00041 0.00000 0.00071 0.00071 2.62150 R12 2.06065 -0.00006 0.00000 -0.00003 -0.00003 2.06063 R13 2.06058 0.00001 0.00000 0.00002 0.00002 2.06060 R14 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R15 2.04381 0.00000 0.00000 0.00004 0.00004 2.04385 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04018 0.00000 0.00000 -0.00003 -0.00003 2.04015 R18 2.69509 -0.00010 0.00000 0.00024 0.00024 2.69533 R19 2.78012 -0.00040 0.00000 0.00072 0.00072 2.78084 A1 2.05924 -0.00001 0.00000 -0.00053 -0.00054 2.05871 A2 2.11131 -0.00001 0.00000 -0.00014 -0.00014 2.11117 A3 2.10131 0.00001 0.00000 0.00045 0.00045 2.10177 A4 2.08690 0.00006 0.00000 -0.00036 -0.00036 2.08654 A5 2.11140 -0.00005 0.00000 -0.00010 -0.00010 2.11129 A6 1.67323 0.00004 0.00000 0.00007 0.00007 1.67329 A7 2.04562 0.00000 0.00000 0.00016 0.00016 2.04578 A8 1.63185 -0.00013 0.00000 0.00039 0.00039 1.63224 A9 1.66804 0.00003 0.00000 0.00056 0.00056 1.66860 A10 2.01041 -0.00003 0.00000 -0.00038 -0.00038 2.01003 A11 2.10659 0.00001 0.00000 0.00016 0.00016 2.10676 A12 2.16611 0.00002 0.00000 0.00022 0.00022 2.16633 A13 2.01202 -0.00003 0.00000 -0.00058 -0.00058 2.01144 A14 2.15256 0.00002 0.00000 0.00022 0.00022 2.15278 A15 2.11850 0.00002 0.00000 0.00035 0.00036 2.11885 A16 2.08888 0.00007 0.00000 -0.00081 -0.00081 2.08807 A17 2.02897 -0.00002 0.00000 0.00002 0.00002 2.02899 A18 2.10227 -0.00001 0.00000 -0.00015 -0.00015 2.10212 A19 2.08976 -0.00004 0.00000 -0.00049 -0.00050 2.08927 A20 2.08320 0.00001 0.00000 0.00036 0.00036 2.08357 A21 2.10319 0.00002 0.00000 -0.00005 -0.00004 2.10314 A22 2.15555 0.00000 0.00000 0.00006 0.00006 2.15561 A23 2.15410 0.00000 0.00000 -0.00009 -0.00009 2.15401 A24 1.97354 0.00000 0.00000 0.00002 0.00002 1.97356 A25 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15194 A26 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A27 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A28 2.28160 0.00003 0.00000 -0.00047 -0.00047 2.28113 A29 2.09502 0.00015 0.00000 0.00079 0.00079 2.09581 D1 0.52856 -0.00002 0.00000 0.00313 0.00313 0.53169 D2 -2.91868 0.00004 0.00000 0.00202 0.00202 -2.91666 D3 -1.17144 0.00009 0.00000 0.00270 0.00270 -1.16874 D4 -2.77354 -0.00007 0.00000 0.00164 0.00164 -2.77191 D5 0.06240 -0.00001 0.00000 0.00052 0.00052 0.06293 D6 1.80964 0.00005 0.00000 0.00120 0.00121 1.81085 D7 -0.02195 0.00001 0.00000 -0.00028 -0.00028 -0.02223 D8 2.99317 -0.00005 0.00000 -0.00186 -0.00186 2.99132 D9 -3.00398 0.00006 0.00000 0.00126 0.00126 -3.00273 D10 0.01114 0.00000 0.00000 -0.00032 -0.00032 0.01082 D11 -0.51039 0.00001 0.00000 -0.00153 -0.00153 -0.51192 D12 2.61865 0.00002 0.00000 -0.00108 -0.00108 2.61757 D13 2.92552 -0.00005 0.00000 -0.00042 -0.00042 2.92511 D14 -0.22862 -0.00003 0.00000 0.00004 0.00004 -0.22859 D15 1.21347 -0.00001 0.00000 -0.00128 -0.00128 1.21219 D16 -1.94068 0.00000 0.00000 -0.00083 -0.00083 -1.94151 D17 1.11806 0.00009 0.00000 0.00238 0.00238 1.12044 D18 -0.98016 0.00004 0.00000 0.00268 0.00268 -0.97748 D19 -3.03591 0.00005 0.00000 0.00239 0.00239 -3.03352 D20 0.01562 0.00002 0.00000 -0.00259 -0.00259 0.01303 D21 3.14142 0.00002 0.00000 -0.00272 -0.00272 3.13870 D22 -3.11294 0.00000 0.00000 -0.00306 -0.00306 -3.11600 D23 0.01287 0.00000 0.00000 -0.00319 -0.00319 0.00968 D24 0.02188 -0.00001 0.00000 -0.00040 -0.00040 0.02148 D25 -3.12185 0.00000 0.00000 -0.00036 -0.00036 -3.12221 D26 -3.13343 0.00001 0.00000 0.00009 0.00009 -3.13334 D27 0.00602 0.00001 0.00000 0.00013 0.00013 0.00615 D28 0.47075 -0.00003 0.00000 0.00540 0.00540 0.47615 D29 -3.04295 0.00007 0.00000 0.00274 0.00274 -3.04021 D30 -2.65539 -0.00003 0.00000 0.00553 0.00553 -2.64986 D31 0.11409 0.00007 0.00000 0.00288 0.00288 0.11696 D32 3.13868 0.00000 0.00000 0.00002 0.00002 3.13870 D33 0.00746 -0.00001 0.00000 -0.00005 -0.00005 0.00741 D34 -0.01963 0.00000 0.00000 -0.00014 -0.00014 -0.01977 D35 3.13233 -0.00001 0.00000 -0.00020 -0.00020 3.13213 D36 -0.48751 0.00001 0.00000 -0.00403 -0.00403 -0.49154 D37 2.78202 0.00008 0.00000 -0.00247 -0.00247 2.77955 D38 3.04200 -0.00009 0.00000 -0.00129 -0.00129 3.04071 D39 0.02835 -0.00003 0.00000 0.00027 0.00027 0.02862 D40 1.84719 0.00005 0.00000 -0.00168 -0.00168 1.84551 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.009139 0.001800 NO RMS Displacement 0.002509 0.001200 NO Predicted change in Energy= 1.229966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488430 2.043776 0.556358 2 6 0 -0.950076 1.351231 -0.560517 3 6 0 -1.411298 -0.055415 -0.412678 4 6 0 -0.754545 -0.824983 0.677052 5 6 0 0.247746 -0.073919 1.464403 6 6 0 0.135945 1.303843 1.581425 7 1 0 -2.828860 0.014873 -2.008803 8 1 0 -0.469349 3.127935 0.571987 9 1 0 -1.248316 1.881807 -1.466827 10 6 0 -2.363300 -0.551278 -1.214780 11 6 0 -1.047548 -2.103760 0.956680 12 1 0 0.809646 -0.647301 2.202343 13 1 0 0.630530 1.831945 2.397220 14 1 0 -0.568176 -2.662784 1.746725 15 1 0 -2.743319 -1.560711 -1.134751 16 1 0 -1.777671 -2.683671 0.412470 17 16 0 1.631233 -0.057901 -0.404919 18 8 0 1.955261 -1.435338 -0.583860 19 8 0 0.782645 0.839972 -1.204425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392891 0.000000 3 C 2.489442 1.487695 0.000000 4 C 2.883603 2.511119 1.486967 0.000000 5 C 2.418912 2.750661 2.505236 1.479394 0.000000 6 C 1.410003 2.402000 2.866704 2.478460 1.387236 7 H 4.021705 2.722722 2.135892 3.495992 4.640749 8 H 1.084439 2.161096 3.462737 3.964585 3.400368 9 H 2.167241 1.091721 2.211475 3.488086 3.828208 10 C 3.658739 2.458619 1.339983 2.498407 3.771400 11 C 4.204156 3.774699 2.490616 1.341384 2.460858 12 H 3.411183 3.837206 3.481560 2.191980 1.090437 13 H 2.164652 3.387861 3.953064 3.454949 2.156151 14 H 4.855414 4.645593 3.488875 2.134583 2.729040 15 H 4.575664 3.467690 2.135786 2.789113 4.232331 16 H 4.902204 4.232264 2.778998 2.138109 3.466942 17 S 3.135932 2.944999 3.042542 2.729655 2.325652 18 O 4.401814 4.025730 3.642419 3.050489 2.994069 19 O 2.482969 1.917896 2.498393 2.945333 2.871229 6 7 8 9 10 6 C 0.000000 7 H 4.831279 0.000000 8 H 2.170865 4.681765 0.000000 9 H 3.397360 2.505455 2.513241 0.000000 10 C 4.184073 1.080623 4.507348 2.688238 0.000000 11 C 3.660973 4.056570 5.277587 4.668879 2.976011 12 H 2.155545 5.604547 4.306541 4.908605 4.664069 13 H 1.090425 5.889156 2.494153 4.296906 5.262063 14 H 4.032028 5.136587 5.909501 5.607389 4.056037 15 H 4.886046 1.803814 5.483365 3.767790 1.081561 16 H 4.574785 3.774877 5.959187 4.965437 2.745543 17 S 2.834748 4.740271 3.939078 3.630690 4.105556 18 O 3.937192 5.198210 5.295109 4.695316 4.453043 19 O 2.897301 3.790881 3.155614 2.297624 3.439863 11 12 13 14 15 11 C 0.000000 12 H 2.668730 0.000000 13 H 4.514518 2.493335 0.000000 14 H 1.080036 2.483577 4.697087 0.000000 15 H 2.746748 4.959241 5.947082 3.774747 0.000000 16 H 1.079602 3.747620 5.489030 1.800986 2.141824 17 S 3.635293 2.796465 3.524898 4.031425 4.682713 18 O 3.440481 3.113898 4.617022 3.647737 4.732426 19 O 4.084793 3.717362 3.738849 4.775281 4.266211 16 17 18 19 16 H 0.000000 17 S 4.379889 0.000000 18 O 4.060270 1.426306 0.000000 19 O 4.646034 1.471559 2.633850 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395674 2.055701 0.577145 2 6 0 -0.905007 1.391052 -0.535944 3 6 0 -1.419929 0.003002 -0.389628 4 6 0 -0.775230 -0.800875 0.682388 5 6 0 0.270634 -0.096947 1.456507 6 6 0 0.216709 1.283243 1.585313 7 1 0 -2.862081 0.142774 -1.958926 8 1 0 -0.332535 3.138056 0.600097 9 1 0 -1.197886 1.940272 -1.432847 10 6 0 -2.405511 -0.447849 -1.177611 11 6 0 -1.114553 -2.068965 0.958284 12 1 0 0.822145 -0.698235 2.179930 13 1 0 0.746871 1.784613 2.395611 14 1 0 -0.643968 -2.652993 1.735419 15 1 0 -2.824488 -1.441759 -1.097770 16 1 0 -1.877212 -2.614742 0.423476 17 16 0 1.619662 -0.122030 -0.437735 18 8 0 1.884502 -1.509956 -0.632342 19 8 0 0.793739 0.815498 -1.215152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955477 1.1017384 0.9364569 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5583763870 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000227 -0.000661 0.000030 Ang= 0.08 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) = 0.953543360299E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008568 -0.000011835 0.000001784 2 6 0.000016148 0.000001626 -0.000004683 3 6 -0.000003248 0.000012532 0.000003505 4 6 -0.000021161 -0.000020754 0.000000504 5 6 0.000032092 -0.000037452 -0.000001690 6 6 -0.000007948 0.000040905 -0.000002843 7 1 -0.000000003 0.000000231 -0.000000291 8 1 -0.000003393 -0.000000351 0.000000395 9 1 0.000005434 -0.000004568 0.000001074 10 6 0.000000185 -0.000000135 0.000003241 11 6 -0.000004821 0.000006455 -0.000000055 12 1 -0.000009011 -0.000003761 0.000019822 13 1 -0.000003530 -0.000000911 0.000001923 14 1 -0.000000245 0.000000090 0.000000290 15 1 0.000000439 -0.000000167 0.000000303 16 1 0.000000702 0.000000125 -0.000000613 17 16 0.000024120 0.000029168 -0.000031540 18 8 -0.000009433 -0.000009124 0.000005997 19 8 -0.000007760 -0.000002072 0.000002878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040905 RMS 0.000012631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059660 RMS 0.000014184 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06825 0.00199 0.00965 0.01073 0.01307 Eigenvalues --- 0.01675 0.01835 0.01933 0.01965 0.02086 Eigenvalues --- 0.02443 0.02913 0.03865 0.04378 0.04442 Eigenvalues --- 0.04767 0.06658 0.07655 0.07886 0.08537 Eigenvalues --- 0.08595 0.10170 0.10435 0.10680 0.10803 Eigenvalues --- 0.10915 0.13796 0.14563 0.14852 0.15763 Eigenvalues --- 0.17914 0.19170 0.25984 0.26210 0.26844 Eigenvalues --- 0.26875 0.27025 0.27723 0.27935 0.28023 Eigenvalues --- 0.28164 0.36832 0.37402 0.39099 0.45544 Eigenvalues --- 0.50279 0.56745 0.60000 0.70466 0.75611 Eigenvalues --- 0.77080 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 D1 1 0.76539 -0.19685 -0.19588 0.18970 -0.17655 D37 D30 D11 R2 D4 1 0.17027 -0.15832 0.15528 0.15296 -0.14825 RFO step: Lambda0=8.208553628D-10 Lambda=-9.10894501D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041742 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00000 0.00000 -0.00005 -0.00005 2.63213 R2 2.66452 0.00001 0.00000 0.00003 0.00003 2.66455 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81132 R5 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06304 R6 3.62430 0.00001 0.00000 0.00000 0.00000 3.62430 R7 2.80996 0.00001 0.00000 0.00001 0.00001 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79565 0.00002 0.00000 0.00003 0.00003 2.79568 R10 2.53485 -0.00001 0.00000 -0.00001 -0.00001 2.53484 R11 2.62150 0.00004 0.00000 0.00002 0.00002 2.62152 R12 2.06063 0.00001 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69533 0.00001 0.00000 0.00001 0.00001 2.69534 R19 2.78084 -0.00002 0.00000 -0.00007 -0.00007 2.78078 A1 2.05871 0.00001 0.00000 0.00003 0.00003 2.05873 A2 2.11117 -0.00001 0.00000 -0.00001 -0.00001 2.11117 A3 2.10177 0.00000 0.00000 -0.00002 -0.00002 2.10174 A4 2.08654 -0.00002 0.00000 -0.00006 -0.00006 2.08648 A5 2.11129 0.00001 0.00000 0.00006 0.00006 2.11135 A6 1.67329 0.00002 0.00000 0.00010 0.00010 1.67339 A7 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A8 1.63224 0.00003 0.00000 0.00011 0.00011 1.63235 A9 1.66860 -0.00003 0.00000 -0.00024 -0.00024 1.66836 A10 2.01003 0.00002 0.00000 0.00006 0.00006 2.01009 A11 2.10676 -0.00001 0.00000 -0.00002 -0.00002 2.10674 A12 2.16633 -0.00001 0.00000 -0.00004 -0.00004 2.16629 A13 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A14 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A15 2.11885 0.00001 0.00000 0.00000 0.00000 2.11886 A16 2.08807 -0.00002 0.00000 -0.00012 -0.00012 2.08795 A17 2.02899 0.00001 0.00000 0.00001 0.00001 2.02900 A18 2.10212 0.00001 0.00000 0.00001 0.00001 2.10214 A19 2.08927 0.00001 0.00000 0.00004 0.00004 2.08930 A20 2.08357 0.00000 0.00000 -0.00002 -0.00002 2.08355 A21 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A24 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28113 0.00000 0.00000 -0.00007 -0.00007 2.28107 A29 2.09581 0.00006 0.00000 0.00003 0.00003 2.09584 D1 0.53169 0.00001 0.00000 0.00009 0.00009 0.53179 D2 -2.91666 -0.00001 0.00000 0.00012 0.00012 -2.91654 D3 -1.16874 -0.00004 0.00000 -0.00009 -0.00009 -1.16882 D4 -2.77191 0.00002 0.00000 0.00009 0.00009 -2.77182 D5 0.06293 0.00000 0.00000 0.00012 0.00012 0.06304 D6 1.81085 -0.00003 0.00000 -0.00009 -0.00009 1.81076 D7 -0.02223 -0.00001 0.00000 -0.00020 -0.00020 -0.02243 D8 2.99132 0.00000 0.00000 -0.00009 -0.00009 2.99123 D9 -3.00273 -0.00002 0.00000 -0.00019 -0.00019 -3.00292 D10 0.01082 0.00000 0.00000 -0.00008 -0.00008 0.01074 D11 -0.51192 -0.00001 0.00000 0.00021 0.00021 -0.51172 D12 2.61757 -0.00001 0.00000 0.00018 0.00018 2.61774 D13 2.92511 0.00001 0.00000 0.00017 0.00017 2.92528 D14 -0.22859 0.00000 0.00000 0.00014 0.00014 -0.22845 D15 1.21219 0.00003 0.00000 0.00038 0.00038 1.21257 D16 -1.94151 0.00002 0.00000 0.00035 0.00035 -1.94116 D17 1.12044 -0.00002 0.00000 0.00002 0.00002 1.12047 D18 -0.97748 0.00000 0.00000 0.00006 0.00006 -0.97742 D19 -3.03352 -0.00001 0.00000 0.00006 0.00006 -3.03346 D20 0.01303 0.00000 0.00000 -0.00039 -0.00039 0.01264 D21 3.13870 -0.00001 0.00000 -0.00059 -0.00059 3.13811 D22 -3.11600 0.00001 0.00000 -0.00036 -0.00036 -3.11635 D23 0.00968 0.00000 0.00000 -0.00056 -0.00056 0.00911 D24 0.02148 0.00000 0.00000 0.00001 0.00001 0.02149 D25 -3.12221 0.00000 0.00000 0.00000 0.00000 -3.12222 D26 -3.13334 0.00000 0.00000 -0.00002 -0.00002 -3.13336 D27 0.00615 0.00000 0.00000 -0.00004 -0.00004 0.00611 D28 0.47615 0.00000 0.00000 0.00030 0.00030 0.47645 D29 -3.04021 -0.00001 0.00000 0.00004 0.00004 -3.04017 D30 -2.64986 0.00000 0.00000 0.00050 0.00050 -2.64936 D31 0.11696 -0.00001 0.00000 0.00024 0.00024 0.11720 D32 3.13870 0.00000 0.00000 0.00008 0.00008 3.13877 D33 0.00741 0.00000 0.00000 0.00011 0.00011 0.00753 D34 -0.01977 0.00000 0.00000 -0.00014 -0.00014 -0.01991 D35 3.13213 0.00000 0.00000 -0.00010 -0.00010 3.13203 D36 -0.49154 0.00000 0.00000 0.00000 0.00000 -0.49154 D37 2.77955 -0.00001 0.00000 -0.00011 -0.00011 2.77944 D38 3.04071 0.00001 0.00000 0.00027 0.00027 3.04098 D39 0.02862 0.00000 0.00000 0.00016 0.00016 0.02878 D40 1.84551 -0.00003 0.00000 -0.00103 -0.00103 1.84448 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-4.513437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,19) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4716 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9551 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9613 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4223 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5499 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9682 -DE/DX = 0.0 ! ! A6 A(1,2,19) 95.8726 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2147 -DE/DX = 0.0 ! ! A8 A(3,2,19) 93.5205 -DE/DX = 0.0 ! ! A9 A(9,2,19) 95.6035 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1661 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7082 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1217 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2469 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3452 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4014 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6375 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2525 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4429 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7061 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3797 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5012 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5073 -DE/DX = 0.0 ! ! A23 A(3,10,15) 123.4157 -DE/DX = 0.0 ! ! A24 A(7,10,15) 113.0769 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.297 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.6917 -DE/DX = 0.0 ! ! A27 A(14,11,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6993 -DE/DX = 0.0 ! ! A29 A(2,19,17) 120.081 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 30.4638 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.1124 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -66.9637 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -158.8185 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.6054 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) 103.7541 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2737 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 171.3898 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -172.0436 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.6199 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3311 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 149.9755 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 167.5962 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -13.0971 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) 69.4532 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) -111.2401 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) 64.1966 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) -56.0053 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) -173.8079 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7465 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.8343 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -178.5334 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.5544 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.2307 -DE/DX = 0.0 ! ! D25 D(2,3,10,15) -178.8897 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5273 -DE/DX = 0.0 ! ! D27 D(4,3,10,15) 0.3522 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.2813 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.1913 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -151.8259 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 6.7015 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.834 -DE/DX = 0.0 ! ! D33 D(3,4,11,16) 0.4247 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -1.1327 -DE/DX = 0.0 ! ! D35 D(5,4,11,16) 179.4581 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.1633 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 159.2568 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.2198 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 1.6399 -DE/DX = 0.0 ! ! D40 D(18,17,19,2) 105.7399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488430 2.043776 0.556358 2 6 0 -0.950076 1.351231 -0.560517 3 6 0 -1.411298 -0.055415 -0.412678 4 6 0 -0.754545 -0.824983 0.677052 5 6 0 0.247746 -0.073919 1.464403 6 6 0 0.135945 1.303843 1.581425 7 1 0 -2.828860 0.014873 -2.008803 8 1 0 -0.469349 3.127935 0.571987 9 1 0 -1.248316 1.881807 -1.466827 10 6 0 -2.363300 -0.551278 -1.214780 11 6 0 -1.047548 -2.103760 0.956680 12 1 0 0.809646 -0.647301 2.202343 13 1 0 0.630530 1.831945 2.397220 14 1 0 -0.568176 -2.662784 1.746725 15 1 0 -2.743319 -1.560711 -1.134751 16 1 0 -1.777671 -2.683671 0.412470 17 16 0 1.631233 -0.057901 -0.404919 18 8 0 1.955261 -1.435338 -0.583860 19 8 0 0.782645 0.839972 -1.204425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392891 0.000000 3 C 2.489442 1.487695 0.000000 4 C 2.883603 2.511119 1.486967 0.000000 5 C 2.418912 2.750661 2.505236 1.479394 0.000000 6 C 1.410003 2.402000 2.866704 2.478460 1.387236 7 H 4.021705 2.722722 2.135892 3.495992 4.640749 8 H 1.084439 2.161096 3.462737 3.964585 3.400368 9 H 2.167241 1.091721 2.211475 3.488086 3.828208 10 C 3.658739 2.458619 1.339983 2.498407 3.771400 11 C 4.204156 3.774699 2.490616 1.341384 2.460858 12 H 3.411183 3.837206 3.481560 2.191980 1.090437 13 H 2.164652 3.387861 3.953064 3.454949 2.156151 14 H 4.855414 4.645593 3.488875 2.134583 2.729040 15 H 4.575664 3.467690 2.135786 2.789113 4.232331 16 H 4.902204 4.232264 2.778998 2.138109 3.466942 17 S 3.135932 2.944999 3.042542 2.729655 2.325652 18 O 4.401814 4.025730 3.642419 3.050489 2.994069 19 O 2.482969 1.917896 2.498393 2.945333 2.871229 6 7 8 9 10 6 C 0.000000 7 H 4.831279 0.000000 8 H 2.170865 4.681765 0.000000 9 H 3.397360 2.505455 2.513241 0.000000 10 C 4.184073 1.080623 4.507348 2.688238 0.000000 11 C 3.660973 4.056570 5.277587 4.668879 2.976011 12 H 2.155545 5.604547 4.306541 4.908605 4.664069 13 H 1.090425 5.889156 2.494153 4.296906 5.262063 14 H 4.032028 5.136587 5.909501 5.607389 4.056037 15 H 4.886046 1.803814 5.483365 3.767790 1.081561 16 H 4.574785 3.774877 5.959187 4.965437 2.745543 17 S 2.834748 4.740271 3.939078 3.630690 4.105556 18 O 3.937192 5.198210 5.295109 4.695316 4.453043 19 O 2.897301 3.790881 3.155614 2.297624 3.439863 11 12 13 14 15 11 C 0.000000 12 H 2.668730 0.000000 13 H 4.514518 2.493335 0.000000 14 H 1.080036 2.483577 4.697087 0.000000 15 H 2.746748 4.959241 5.947082 3.774747 0.000000 16 H 1.079602 3.747620 5.489030 1.800986 2.141824 17 S 3.635293 2.796465 3.524898 4.031425 4.682713 18 O 3.440481 3.113898 4.617022 3.647737 4.732426 19 O 4.084793 3.717362 3.738849 4.775281 4.266211 16 17 18 19 16 H 0.000000 17 S 4.379889 0.000000 18 O 4.060270 1.426306 0.000000 19 O 4.646034 1.471559 2.633850 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395674 2.055701 0.577145 2 6 0 -0.905007 1.391052 -0.535944 3 6 0 -1.419929 0.003002 -0.389628 4 6 0 -0.775230 -0.800875 0.682388 5 6 0 0.270634 -0.096947 1.456507 6 6 0 0.216709 1.283243 1.585313 7 1 0 -2.862081 0.142774 -1.958926 8 1 0 -0.332535 3.138056 0.600097 9 1 0 -1.197886 1.940272 -1.432847 10 6 0 -2.405511 -0.447849 -1.177611 11 6 0 -1.114553 -2.068965 0.958284 12 1 0 0.822145 -0.698235 2.179930 13 1 0 0.746871 1.784613 2.395611 14 1 0 -0.643968 -2.652993 1.735419 15 1 0 -2.824488 -1.441759 -1.097770 16 1 0 -1.877212 -2.614742 0.423476 17 16 0 1.619662 -0.122030 -0.437735 18 8 0 1.884502 -1.509956 -0.632342 19 8 0 0.793739 0.815498 -1.215152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955477 1.1017384 0.9364569 ********************************************************************** 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 -- -1.16840 -1.10721 -1.07129 -1.01436 -0.99007 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30768 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21168 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22840 0.23893 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16840 -1.10721 -1.07129 -1.01436 -0.99007 1 1 C 1S 0.07809 -0.28543 -0.14932 0.33854 0.18687 2 1PX 0.00909 -0.00765 0.01281 0.05070 -0.06065 3 1PY -0.04383 0.11364 0.05608 -0.06448 -0.01352 4 1PZ -0.00470 0.01951 -0.00361 0.05453 -0.11471 5 2 C 1S 0.08539 -0.30689 -0.16294 0.07347 0.37939 6 1PX 0.02481 -0.03356 0.03788 0.08466 -0.03940 7 1PY -0.03188 0.05137 0.02829 0.11772 -0.01504 8 1PZ 0.02669 -0.07936 -0.05409 0.10500 0.00065 9 3 C 1S 0.09650 -0.29672 -0.24424 -0.34325 0.25810 10 1PX 0.03864 -0.04826 0.00092 0.09976 -0.08194 11 1PY 0.00443 -0.03582 0.00906 0.13133 0.13762 12 1PZ 0.01847 -0.03498 -0.02840 0.05441 -0.14811 13 4 C 1S 0.12219 -0.26237 -0.25372 -0.26368 -0.35628 14 1PX 0.03359 -0.00489 0.00990 0.11108 -0.06811 15 1PY 0.03012 -0.07159 -0.01759 0.11343 0.12595 16 1PZ -0.01256 0.01808 0.00648 0.07665 -0.13451 17 5 C 1S 0.13625 -0.25199 -0.18777 0.16748 -0.33898 18 1PX -0.00154 0.06311 0.05363 0.03928 0.04860 19 1PY 0.01137 -0.07120 -0.01107 0.16978 0.05835 20 1PZ -0.05518 0.04925 0.02272 0.03355 0.00312 21 6 C 1S 0.09757 -0.28309 -0.16282 0.39604 -0.11285 22 1PX -0.00428 0.03995 0.03121 -0.01929 -0.03175 23 1PY -0.03265 0.04343 0.03446 0.00727 0.12223 24 1PZ -0.03773 0.08730 0.03371 -0.06431 -0.04835 25 7 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 26 8 H 1S 0.01824 -0.08181 -0.04332 0.12601 0.07650 27 9 H 1S 0.02077 -0.09667 -0.05223 0.00663 0.17539 28 10 C 1S 0.02798 -0.12917 -0.14399 -0.36939 0.27122 29 1PX 0.01889 -0.05783 -0.04949 -0.08637 0.05888 30 1PY 0.00560 -0.02885 -0.01942 -0.01339 0.08022 31 1PZ 0.01252 -0.04588 -0.04692 -0.07869 0.02171 32 11 C 1S 0.04186 -0.10385 -0.14570 -0.28322 -0.36015 33 1PX 0.01340 -0.01269 -0.01482 0.00360 -0.05863 34 1PY 0.02802 -0.06516 -0.07022 -0.08495 -0.10819 35 1PZ -0.00764 0.01556 0.01750 0.04935 -0.00806 36 12 H 1S 0.04517 -0.06920 -0.06748 0.04977 -0.16007 37 13 H 1S 0.02573 -0.08308 -0.04973 0.15433 -0.04950 38 14 H 1S 0.01456 -0.03217 -0.04943 -0.09146 -0.15500 39 15 H 1S 0.00939 -0.04275 -0.05452 -0.15693 0.07424 40 16 H 1S 0.01223 -0.03656 -0.05410 -0.13035 -0.11568 41 17 S 1S 0.61122 0.09354 0.11903 -0.00070 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-0.00181 0.02102 43 1PY 0.02472 0.02008 -0.01865 0.05946 0.01561 44 1PZ 0.02896 -0.06768 0.04464 0.06963 -0.00787 45 1D 0 0.00809 -0.00215 0.00034 0.00772 0.00094 46 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00358 47 1D-1 -0.00380 -0.00578 0.00429 -0.00639 0.00474 48 1D+2 0.00293 -0.01170 -0.00242 0.00997 0.00393 49 1D-2 0.00063 -0.00759 0.00102 0.00609 -0.00178 50 18 O 1S -0.05660 0.04163 0.08294 -0.46898 -0.14921 51 1PX 0.00089 0.01635 0.00748 -0.04859 -0.00610 52 1PY 0.00395 0.00395 -0.03576 0.22331 0.09517 53 1PZ 0.00643 -0.01892 0.01492 0.05226 0.00177 54 19 O 1S -0.05036 0.05071 0.13571 -0.46266 -0.15603 55 1PX 0.06765 0.08123 -0.09714 0.18377 0.01992 56 1PY -0.04197 0.00066 0.08544 -0.16074 -0.08157 57 1PZ -0.00739 -0.02130 -0.03060 0.16084 0.04607 11 12 13 14 15 O O O O O Eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58672 -0.54654 1 1 C 1S 0.05134 0.05322 -0.17617 -0.04397 0.02458 2 1PX 0.00523 0.04712 0.10260 -0.22722 0.02624 3 1PY 0.37517 -0.04626 -0.13175 -0.11027 -0.09792 4 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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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610853 Mulliken charges: 1 1 C -0.339730 2 C 0.122743 3 C -0.021823 4 C 0.069516 5 C -0.345795 6 C -0.005692 7 H 0.156601 8 H 0.166724 9 H 0.143170 10 C -0.319883 11 C -0.357983 12 H 0.167767 13 H 0.136614 14 H 0.161018 15 H 0.161128 16 H 0.158954 17 S 1.169968 18 O -0.612445 19 O -0.610853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173006 2 C 0.265913 3 C -0.021823 4 C 0.069516 5 C -0.178028 6 C 0.130923 10 C -0.002154 11 C -0.038011 17 S 1.169968 18 O -0.612445 19 O -0.610853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6179 Y= 1.0775 Z= 1.4849 Tot= 1.9359 N-N= 3.495583763870D+02 E-N=-6.274502848489D+02 KE=-3.453935551828D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168400 -0.927442 2 O -1.107209 -1.027418 3 O -1.071289 -0.930970 4 O -1.014363 -1.021952 5 O -0.990069 -1.003303 6 O -0.899035 -0.909162 7 O -0.848115 -0.862477 8 O -0.772130 -0.773533 9 O -0.748556 -0.638220 10 O -0.716593 -0.719250 11 O -0.633585 -0.629364 12 O -0.607328 -0.580557 13 O -0.601204 -0.604314 14 O -0.586718 -0.497748 15 O -0.546539 -0.405691 16 O -0.539334 -0.464993 17 O -0.525072 -0.511776 18 O -0.518668 -0.434534 19 O -0.510352 -0.528878 20 O -0.490998 -0.485154 21 O -0.471884 -0.380353 22 O -0.454010 -0.435156 23 O -0.443487 -0.394782 24 O -0.433310 -0.382349 25 O -0.426183 -0.355208 26 O -0.402682 -0.386055 27 O -0.369120 -0.361194 28 O -0.350103 -0.281365 29 O -0.307684 -0.336480 30 V -0.030780 -0.281953 31 V -0.015037 -0.177809 32 V 0.022356 -0.140836 33 V 0.028388 -0.245008 34 V 0.044689 -0.247372 35 V 0.084177 -0.212035 36 V 0.101590 -0.067971 37 V 0.133926 -0.221188 38 V 0.138724 -0.224525 39 V 0.152064 -0.239706 40 V 0.166326 -0.180795 41 V 0.173039 -0.214221 42 V 0.188403 -0.249070 43 V 0.195929 -0.212925 44 V 0.208018 -0.210040 45 V 0.209858 -0.234039 46 V 0.211683 -0.217186 47 V 0.214682 -0.225443 48 V 0.219728 -0.241840 49 V 0.222772 -0.243528 50 V 0.226996 -0.244669 51 V 0.228405 -0.232251 52 V 0.238933 -0.253145 53 V 0.275053 -0.067957 54 V 0.285036 -0.126676 55 V 0.290435 -0.107173 56 V 0.297719 -0.108786 57 V 0.326598 -0.045372 Total kinetic energy from orbitals=-3.453935551828D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|XLT15|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.488430495,2 .0437764332,0.556357823|C,-0.9500756112,1.3512314587,-0.5605169935|C,- 1.4112984358,-0.0554152246,-0.412678138|C,-0.754545217,-0.8249831371,0 .6770524363|C,0.2477464117,-0.0739189187,1.4644032805|C,0.1359454303,1 .3038434638,1.5814248674|H,-2.8288598443,0.014872595,-2.0088029716|H,- 0.4693493829,3.127934597,0.5719869582|H,-1.2483155674,1.8818072993,-1. 466826704|C,-2.3633003125,-0.5512779755,-1.2147797283|C,-1.0475478218, -2.1037596293,0.9566795481|H,0.8096458547,-0.6473009178,2.2023430064|H ,0.6305297854,1.8319448073,2.3972196451|H,-0.5681762034,-2.662784303,1 .7467248575|H,-2.743319108,-1.56071066,-1.1347513594|H,-1.7776712689,- 2.6836710568,0.4124702988|S,1.6312328504,-0.0579005373,-0.4049191304|O ,1.9552610995,-1.4353384617,-0.5838597842|O,0.7826448363,0.8399721675, -1.2044249118||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=4. 549e-009|RMSF=1.263e-005|Dipole=-0.2706349,0.4178709,0.5763972|PG=C01 [X(C8H8O2S1)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 22:06:48 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.488430495,2.0437764332,0.556357823 C,0,-0.9500756112,1.3512314587,-0.5605169935 C,0,-1.4112984358,-0.0554152246,-0.412678138 C,0,-0.754545217,-0.8249831371,0.6770524363 C,0,0.2477464117,-0.0739189187,1.4644032805 C,0,0.1359454303,1.3038434638,1.5814248674 H,0,-2.8288598443,0.014872595,-2.0088029716 H,0,-0.4693493829,3.127934597,0.5719869582 H,0,-1.2483155674,1.8818072993,-1.466826704 C,0,-2.3633003125,-0.5512779755,-1.2147797283 C,0,-1.0475478218,-2.1037596293,0.9566795481 H,0,0.8096458547,-0.6473009178,2.2023430064 H,0,0.6305297854,1.8319448073,2.3972196451 H,0,-0.5681762034,-2.662784303,1.7467248575 H,0,-2.743319108,-1.56071066,-1.1347513594 H,0,-1.7776712689,-2.6836710568,0.4124702988 S,0,1.6312328504,-0.0579005373,-0.4049191304 O,0,1.9552610995,-1.4353384617,-0.5838597842 O,0,0.7826448363,0.8399721675,-1.2044249118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.9179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4716 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9551 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9613 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4223 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5499 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9682 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 95.8726 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2147 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 93.5205 calculate D2E/DX2 analytically ! ! A9 A(9,2,19) 95.6035 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1661 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7082 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1217 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2469 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3452 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4014 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6375 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2525 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4429 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7061 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3797 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.5012 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5073 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 123.4157 calculate D2E/DX2 analytically ! ! A24 A(7,10,15) 113.0769 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.297 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.6917 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6993 calculate D2E/DX2 analytically ! ! A29 A(2,19,17) 120.081 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.4638 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.1124 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -66.9637 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -158.8185 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.6054 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) 103.7541 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.2737 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 171.3898 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.0436 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.6199 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -29.3311 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 149.9755 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 167.5962 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -13.0971 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) 69.4532 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,10) -111.2401 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) 64.1966 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) -56.0053 calculate D2E/DX2 analytically ! ! D19 D(9,2,19,17) -173.8079 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.7465 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.8343 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -178.5334 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 0.5544 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.2307 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,15) -178.8897 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5273 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,15) 0.3522 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 27.2813 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.1913 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -151.8259 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 6.7015 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.834 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,16) 0.4247 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -1.1327 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,16) 179.4581 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -28.1633 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 159.2568 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 174.2198 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 1.6399 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,2) 105.7399 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 -0.488430 2.043776 0.556358 2 6 0 -0.950076 1.351231 -0.560517 3 6 0 -1.411298 -0.055415 -0.412678 4 6 0 -0.754545 -0.824983 0.677052 5 6 0 0.247746 -0.073919 1.464403 6 6 0 0.135945 1.303843 1.581425 7 1 0 -2.828860 0.014873 -2.008803 8 1 0 -0.469349 3.127935 0.571987 9 1 0 -1.248316 1.881807 -1.466827 10 6 0 -2.363300 -0.551278 -1.214780 11 6 0 -1.047548 -2.103760 0.956680 12 1 0 0.809646 -0.647301 2.202343 13 1 0 0.630530 1.831945 2.397220 14 1 0 -0.568176 -2.662784 1.746725 15 1 0 -2.743319 -1.560711 -1.134751 16 1 0 -1.777671 -2.683671 0.412470 17 16 0 1.631233 -0.057901 -0.404919 18 8 0 1.955261 -1.435338 -0.583860 19 8 0 0.782645 0.839972 -1.204425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392891 0.000000 3 C 2.489442 1.487695 0.000000 4 C 2.883603 2.511119 1.486967 0.000000 5 C 2.418912 2.750661 2.505236 1.479394 0.000000 6 C 1.410003 2.402000 2.866704 2.478460 1.387236 7 H 4.021705 2.722722 2.135892 3.495992 4.640749 8 H 1.084439 2.161096 3.462737 3.964585 3.400368 9 H 2.167241 1.091721 2.211475 3.488086 3.828208 10 C 3.658739 2.458619 1.339983 2.498407 3.771400 11 C 4.204156 3.774699 2.490616 1.341384 2.460858 12 H 3.411183 3.837206 3.481560 2.191980 1.090437 13 H 2.164652 3.387861 3.953064 3.454949 2.156151 14 H 4.855414 4.645593 3.488875 2.134583 2.729040 15 H 4.575664 3.467690 2.135786 2.789113 4.232331 16 H 4.902204 4.232264 2.778998 2.138109 3.466942 17 S 3.135932 2.944999 3.042542 2.729655 2.325652 18 O 4.401814 4.025730 3.642419 3.050489 2.994069 19 O 2.482969 1.917896 2.498393 2.945333 2.871229 6 7 8 9 10 6 C 0.000000 7 H 4.831279 0.000000 8 H 2.170865 4.681765 0.000000 9 H 3.397360 2.505455 2.513241 0.000000 10 C 4.184073 1.080623 4.507348 2.688238 0.000000 11 C 3.660973 4.056570 5.277587 4.668879 2.976011 12 H 2.155545 5.604547 4.306541 4.908605 4.664069 13 H 1.090425 5.889156 2.494153 4.296906 5.262063 14 H 4.032028 5.136587 5.909501 5.607389 4.056037 15 H 4.886046 1.803814 5.483365 3.767790 1.081561 16 H 4.574785 3.774877 5.959187 4.965437 2.745543 17 S 2.834748 4.740271 3.939078 3.630690 4.105556 18 O 3.937192 5.198210 5.295109 4.695316 4.453043 19 O 2.897301 3.790881 3.155614 2.297624 3.439863 11 12 13 14 15 11 C 0.000000 12 H 2.668730 0.000000 13 H 4.514518 2.493335 0.000000 14 H 1.080036 2.483577 4.697087 0.000000 15 H 2.746748 4.959241 5.947082 3.774747 0.000000 16 H 1.079602 3.747620 5.489030 1.800986 2.141824 17 S 3.635293 2.796465 3.524898 4.031425 4.682713 18 O 3.440481 3.113898 4.617022 3.647737 4.732426 19 O 4.084793 3.717362 3.738849 4.775281 4.266211 16 17 18 19 16 H 0.000000 17 S 4.379889 0.000000 18 O 4.060270 1.426306 0.000000 19 O 4.646034 1.471559 2.633850 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395674 2.055701 0.577145 2 6 0 -0.905007 1.391052 -0.535944 3 6 0 -1.419929 0.003002 -0.389628 4 6 0 -0.775230 -0.800875 0.682388 5 6 0 0.270634 -0.096947 1.456507 6 6 0 0.216709 1.283243 1.585313 7 1 0 -2.862081 0.142774 -1.958926 8 1 0 -0.332535 3.138056 0.600097 9 1 0 -1.197886 1.940272 -1.432847 10 6 0 -2.405511 -0.447849 -1.177611 11 6 0 -1.114553 -2.068965 0.958284 12 1 0 0.822145 -0.698235 2.179930 13 1 0 0.746871 1.784613 2.395611 14 1 0 -0.643968 -2.652993 1.735419 15 1 0 -2.824488 -1.441759 -1.097770 16 1 0 -1.877212 -2.614742 0.423476 17 16 0 1.619662 -0.122030 -0.437735 18 8 0 1.884502 -1.509956 -0.632342 19 8 0 0.793739 0.815498 -1.215152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955477 1.1017384 0.9364569 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.747714933084 3.884711389357 1.090645372696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.710214828979 2.628707851103 -1.012787420256 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 -2.683277434359 0.005672621584 -0.736290101039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.464973269663 -1.513434876594 1.289525762224 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 0.511423981363 -0.183203675998 2.752398808537 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 0.409520853505 2.424976898974 2.995808120204 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 -5.408549374321 0.269803478231 -3.701834124657 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 -0.628400436869 5.930067356251 1.134019322040 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 -2.263675792323 3.666581883679 -2.707688675770 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 -4.545756540912 -0.846311503792 -2.225362245756 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 -2.106199702334 -3.909777942835 1.810894576521 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 1.553629061759 -1.319473645717 4.119470238486 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.411380742769 3.372429048027 4.527049300808 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.216923141048 -5.013430306553 3.279466958159 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 H15 Shell 15 S 6 bf 39 - 39 -5.337508600254 -2.724528907643 -2.074485090296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -3.547416780187 -4.941146222827 0.800253150610 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 S17 Shell 17 SPD 6 bf 41 - 49 3.060717796541 -0.230604174568 -0.827199113492 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 O18 Shell 18 SP 6 bf 50 - 53 3.561191741738 -2.853403484130 -1.194952975583 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 O19 Shell 19 SP 6 bf 54 - 57 1.499949611088 1.541068426487 -2.296304837203 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 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 349.5583763870 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.953543359890E-02 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.99D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.79D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16840 -1.10721 -1.07129 -1.01436 -0.99007 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30768 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21168 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22840 0.23893 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16840 -1.10721 -1.07129 -1.01436 -0.99007 1 1 C 1S 0.07809 -0.28543 -0.14932 0.33854 0.18687 2 1PX 0.00909 -0.00765 0.01281 0.05070 -0.06065 3 1PY -0.04383 0.11364 0.05608 -0.06448 -0.01352 4 1PZ -0.00470 0.01951 -0.00361 0.05453 -0.11471 5 2 C 1S 0.08539 -0.30689 -0.16294 0.07347 0.37939 6 1PX 0.02481 -0.03356 0.03788 0.08466 -0.03940 7 1PY -0.03188 0.05137 0.02829 0.11772 -0.01504 8 1PZ 0.02669 -0.07936 -0.05409 0.10500 0.00065 9 3 C 1S 0.09650 -0.29672 -0.24424 -0.34325 0.25810 10 1PX 0.03864 -0.04826 0.00092 0.09976 -0.08194 11 1PY 0.00443 -0.03582 0.00906 0.13133 0.13762 12 1PZ 0.01847 -0.03498 -0.02840 0.05441 -0.14811 13 4 C 1S 0.12219 -0.26237 -0.25372 -0.26368 -0.35628 14 1PX 0.03359 -0.00489 0.00990 0.11108 -0.06811 15 1PY 0.03012 -0.07159 -0.01759 0.11343 0.12595 16 1PZ -0.01256 0.01808 0.00648 0.07665 -0.13451 17 5 C 1S 0.13625 -0.25199 -0.18777 0.16748 -0.33898 18 1PX -0.00154 0.06311 0.05363 0.03928 0.04860 19 1PY 0.01137 -0.07120 -0.01107 0.16978 0.05835 20 1PZ -0.05518 0.04925 0.02272 0.03355 0.00312 21 6 C 1S 0.09757 -0.28309 -0.16282 0.39604 -0.11285 22 1PX -0.00428 0.03995 0.03121 -0.01929 -0.03175 23 1PY -0.03265 0.04343 0.03446 0.00727 0.12223 24 1PZ -0.03773 0.08730 0.03371 -0.06431 -0.04835 25 7 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 26 8 H 1S 0.01824 -0.08181 -0.04332 0.12601 0.07650 27 9 H 1S 0.02077 -0.09667 -0.05223 0.00663 0.17539 28 10 C 1S 0.02798 -0.12917 -0.14399 -0.36939 0.27122 29 1PX 0.01889 -0.05783 -0.04949 -0.08637 0.05888 30 1PY 0.00560 -0.02885 -0.01942 -0.01339 0.08022 31 1PZ 0.01252 -0.04588 -0.04692 -0.07869 0.02171 32 11 C 1S 0.04186 -0.10385 -0.14570 -0.28322 -0.36015 33 1PX 0.01340 -0.01269 -0.01482 0.00360 -0.05863 34 1PY 0.02802 -0.06516 -0.07022 -0.08495 -0.10819 35 1PZ -0.00764 0.01556 0.01750 0.04935 -0.00806 36 12 H 1S 0.04517 -0.06920 -0.06748 0.04977 -0.16007 37 13 H 1S 0.02573 -0.08308 -0.04973 0.15433 -0.04950 38 14 H 1S 0.01456 -0.03217 -0.04943 -0.09146 -0.15500 39 15 H 1S 0.00939 -0.04275 -0.05452 -0.15693 0.07424 40 16 H 1S 0.01223 -0.03656 -0.05410 -0.13035 -0.11568 41 17 S 1S 0.61122 0.09354 0.11903 -0.00070 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-0.00181 0.02102 43 1PY 0.02472 0.02008 -0.01865 0.05946 0.01561 44 1PZ 0.02896 -0.06768 0.04464 0.06963 -0.00787 45 1D 0 0.00809 -0.00215 0.00034 0.00772 0.00094 46 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00358 47 1D-1 -0.00380 -0.00578 0.00429 -0.00639 0.00474 48 1D+2 0.00293 -0.01170 -0.00242 0.00997 0.00393 49 1D-2 0.00063 -0.00759 0.00102 0.00609 -0.00178 50 18 O 1S -0.05660 0.04163 0.08294 -0.46898 -0.14921 51 1PX 0.00089 0.01635 0.00748 -0.04859 -0.00610 52 1PY 0.00395 0.00395 -0.03576 0.22331 0.09517 53 1PZ 0.00643 -0.01892 0.01492 0.05226 0.00177 54 19 O 1S -0.05036 0.05071 0.13571 -0.46266 -0.15603 55 1PX 0.06765 0.08123 -0.09714 0.18377 0.01992 56 1PY -0.04197 0.00066 0.08544 -0.16074 -0.08157 57 1PZ -0.00739 -0.02130 -0.03060 0.16084 0.04607 11 12 13 14 15 O O O O O Eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58672 -0.54654 1 1 C 1S 0.05134 0.05322 -0.17617 -0.04397 0.02458 2 1PX 0.00523 0.04712 0.10260 -0.22722 0.02624 3 1PY 0.37517 -0.04626 -0.13175 -0.11027 -0.09792 4 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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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610853 Mulliken charges: 1 1 C -0.339730 2 C 0.122743 3 C -0.021823 4 C 0.069516 5 C -0.345795 6 C -0.005692 7 H 0.156601 8 H 0.166724 9 H 0.143170 10 C -0.319883 11 C -0.357983 12 H 0.167767 13 H 0.136614 14 H 0.161018 15 H 0.161128 16 H 0.158954 17 S 1.169968 18 O -0.612445 19 O -0.610853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173006 2 C 0.265913 3 C -0.021823 4 C 0.069516 5 C -0.178028 6 C 0.130923 10 C -0.002154 11 C -0.038011 17 S 1.169968 18 O -0.612445 19 O -0.610853 APT charges: 1 1 C -0.749141 2 C 0.317389 3 C -0.021239 4 C 0.124490 5 C -0.604872 6 C 0.315997 7 H 0.211962 8 H 0.217129 9 H 0.142611 10 C -0.384236 11 C -0.441819 12 H 0.180125 13 H 0.156123 14 H 0.213616 15 H 0.162706 16 H 0.158401 17 S 1.197286 18 O -0.678121 19 O -0.518405 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532011 2 C 0.460001 3 C -0.021239 4 C 0.124490 5 C -0.424747 6 C 0.472120 10 C -0.009568 11 C -0.069802 17 S 1.197286 18 O -0.678121 19 O -0.518405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6179 Y= 1.0775 Z= 1.4849 Tot= 1.9359 N-N= 3.495583763870D+02 E-N=-6.274502848568D+02 KE=-3.453935551867D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168400 -0.927442 2 O -1.107209 -1.027418 3 O -1.071289 -0.930970 4 O -1.014363 -1.021952 5 O -0.990069 -1.003303 6 O -0.899035 -0.909162 7 O -0.848115 -0.862477 8 O -0.772130 -0.773533 9 O -0.748556 -0.638220 10 O -0.716593 -0.719250 11 O -0.633585 -0.629364 12 O -0.607328 -0.580557 13 O -0.601204 -0.604314 14 O -0.586718 -0.497748 15 O -0.546539 -0.405691 16 O -0.539334 -0.464993 17 O -0.525072 -0.511776 18 O -0.518668 -0.434534 19 O -0.510352 -0.528878 20 O -0.490998 -0.485154 21 O -0.471884 -0.380353 22 O -0.454010 -0.435156 23 O -0.443487 -0.394782 24 O -0.433310 -0.382349 25 O -0.426183 -0.355208 26 O -0.402682 -0.386055 27 O -0.369120 -0.361194 28 O -0.350103 -0.281365 29 O -0.307684 -0.336480 30 V -0.030780 -0.281953 31 V -0.015037 -0.177809 32 V 0.022356 -0.140836 33 V 0.028388 -0.245008 34 V 0.044689 -0.247372 35 V 0.084177 -0.212035 36 V 0.101590 -0.067971 37 V 0.133926 -0.221188 38 V 0.138724 -0.224525 39 V 0.152064 -0.239706 40 V 0.166326 -0.180795 41 V 0.173039 -0.214221 42 V 0.188403 -0.249070 43 V 0.195929 -0.212925 44 V 0.208018 -0.210040 45 V 0.209858 -0.234039 46 V 0.211683 -0.217186 47 V 0.214682 -0.225443 48 V 0.219728 -0.241840 49 V 0.222772 -0.243528 50 V 0.226996 -0.244669 51 V 0.228405 -0.232251 52 V 0.238933 -0.253145 53 V 0.275053 -0.067957 54 V 0.285036 -0.126676 55 V 0.290435 -0.107173 56 V 0.297719 -0.108786 57 V 0.326598 -0.045372 Total kinetic energy from orbitals=-3.453935551867D+01 Exact polarizability: 93.889 -11.240 130.068 19.091 -6.211 92.184 Approx polarizability: 69.794 -17.960 123.271 17.792 -5.496 75.207 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 --- -482.9299 -2.1342 -1.6816 -0.1249 0.0176 0.2901 Low frequencies --- 1.6489 53.4098 97.6231 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8929368 14.0262065 46.6081934 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 -- -482.9299 53.4098 97.6231 Red. masses -- 9.3131 4.0849 6.4757 Frc consts -- 1.2797 0.0069 0.0364 IR Inten -- 36.8449 0.2393 1.9976 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.07 -0.02 -0.01 0.07 -0.05 0.06 -0.03 2 6 0.45 -0.19 -0.25 -0.02 0.00 0.06 0.02 0.01 -0.03 3 6 0.02 -0.04 -0.02 0.07 -0.04 -0.02 0.06 0.00 0.00 4 6 0.01 -0.02 0.00 -0.01 0.01 0.07 0.11 0.02 -0.01 5 6 0.24 -0.05 -0.29 0.05 -0.01 0.01 -0.02 0.11 0.07 6 6 -0.02 0.07 -0.05 0.04 -0.01 0.03 -0.07 0.11 0.02 7 1 0.03 0.01 -0.03 0.32 -0.17 -0.25 0.04 -0.07 0.01 8 1 -0.28 -0.01 0.07 -0.07 -0.01 0.10 -0.07 0.07 -0.07 9 1 0.31 -0.08 -0.14 -0.06 0.03 0.08 0.03 -0.03 -0.06 10 6 -0.02 0.02 0.01 0.25 -0.14 -0.19 0.07 -0.05 0.02 11 6 -0.01 0.00 0.02 -0.15 0.08 0.21 0.32 -0.06 -0.14 12 1 0.11 0.02 -0.13 0.08 -0.02 -0.03 -0.04 0.16 0.13 13 1 -0.22 -0.06 0.16 0.07 -0.02 0.01 -0.13 0.16 0.03 14 1 0.01 -0.01 0.00 -0.21 0.11 0.28 0.38 -0.05 -0.17 15 1 -0.11 0.06 0.09 0.35 -0.19 -0.28 0.10 -0.06 0.04 16 1 -0.05 0.01 0.06 -0.21 0.10 0.28 0.45 -0.15 -0.24 17 16 -0.07 0.02 0.13 -0.02 0.01 -0.04 -0.03 -0.06 0.05 18 8 -0.04 0.01 -0.01 -0.13 0.00 -0.14 -0.41 -0.12 -0.07 19 8 -0.36 0.13 0.14 0.00 0.09 0.02 0.10 0.09 0.08 4 5 6 A A A Frequencies -- 146.6942 181.2496 222.2636 Red. masses -- 6.8150 10.3083 5.5526 Frc consts -- 0.0864 0.1995 0.1616 IR Inten -- 5.2245 0.3183 14.8735 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.10 -0.03 0.12 0.01 0.22 -0.05 -0.09 2 6 -0.04 0.09 0.12 0.04 0.06 0.00 0.22 -0.10 -0.07 3 6 0.01 0.07 0.03 0.01 0.07 0.04 0.08 -0.05 0.04 4 6 0.04 0.04 -0.01 -0.02 0.10 0.08 -0.06 -0.05 0.12 5 6 0.06 0.01 0.00 -0.11 0.14 0.15 -0.22 -0.03 0.28 6 6 0.12 0.01 0.04 -0.12 0.16 0.09 -0.03 -0.02 0.09 7 1 0.24 0.01 -0.18 0.18 0.00 -0.12 0.17 -0.02 -0.03 8 1 0.10 0.04 0.13 -0.04 0.12 -0.03 0.38 -0.06 -0.21 9 1 -0.12 0.16 0.19 0.07 0.04 -0.02 0.19 -0.12 -0.08 10 6 0.20 0.00 -0.17 0.11 0.03 -0.06 0.06 0.00 0.04 11 6 0.14 -0.02 -0.13 0.12 0.04 -0.03 -0.03 -0.10 -0.01 12 1 0.07 -0.03 -0.04 -0.18 0.20 0.24 -0.30 -0.02 0.34 13 1 0.18 -0.04 0.03 -0.20 0.18 0.12 -0.07 0.00 0.10 14 1 0.21 -0.07 -0.21 0.11 0.05 -0.02 -0.15 -0.11 0.04 15 1 0.32 -0.06 -0.32 0.13 0.02 -0.09 -0.07 0.06 0.13 16 1 0.16 -0.01 -0.17 0.23 -0.02 -0.13 0.11 -0.12 -0.20 17 16 -0.14 -0.01 -0.08 -0.14 -0.21 0.03 -0.05 0.10 -0.05 18 8 0.00 -0.03 0.33 0.39 -0.03 -0.39 -0.05 0.11 -0.04 19 8 -0.25 -0.14 -0.13 -0.14 -0.14 0.12 -0.04 0.03 -0.16 7 8 9 A A A Frequencies -- 252.8520 296.5426 327.8929 Red. masses -- 4.6271 11.4189 3.0555 Frc consts -- 0.1743 0.5916 0.1935 IR Inten -- 13.9026 40.5673 15.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 -0.12 -0.07 0.00 0.07 0.02 -0.03 -0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 -0.03 0.01 3 6 -0.13 0.01 0.05 -0.03 0.01 0.02 -0.02 -0.05 -0.02 4 6 -0.10 0.01 0.03 0.02 0.02 -0.01 -0.02 -0.06 -0.02 5 6 -0.02 -0.02 -0.03 0.03 0.02 -0.01 -0.01 -0.03 -0.04 6 6 0.24 0.00 -0.16 -0.13 0.01 0.11 0.02 -0.04 -0.03 7 1 0.02 -0.18 -0.11 0.11 0.27 -0.07 0.10 0.40 -0.06 8 1 0.38 0.01 -0.24 -0.13 0.00 0.10 0.06 -0.03 -0.04 9 1 -0.21 -0.01 0.05 0.11 0.00 0.01 -0.04 -0.03 0.02 10 6 0.00 -0.11 -0.05 0.00 0.15 -0.10 -0.04 0.19 -0.12 11 6 0.00 -0.04 -0.10 0.04 0.03 0.06 0.16 -0.06 0.19 12 1 -0.10 -0.04 0.03 0.02 0.02 0.00 -0.01 -0.03 -0.04 13 1 0.47 -0.01 -0.30 -0.29 0.01 0.22 0.05 -0.05 -0.05 14 1 0.07 -0.11 -0.20 0.10 0.06 0.04 0.32 0.15 0.26 15 1 0.11 -0.16 -0.08 -0.05 0.16 -0.27 -0.21 0.25 -0.31 16 1 -0.01 -0.02 -0.12 0.01 0.01 0.12 0.20 -0.27 0.37 17 16 -0.01 0.05 0.17 0.27 0.12 0.13 -0.09 0.00 0.06 18 8 -0.02 0.07 -0.10 -0.20 0.04 -0.21 0.02 0.03 -0.01 19 8 -0.04 -0.03 0.08 -0.21 -0.50 -0.21 0.08 0.03 -0.06 10 11 12 A A A Frequencies -- 335.1028 401.4771 427.4806 Red. masses -- 7.3633 2.5838 3.0199 Frc consts -- 0.4872 0.2454 0.3251 IR Inten -- 72.5331 0.0318 2.6893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.16 -0.02 0.00 -0.05 0.01 0.03 2 6 -0.01 0.09 -0.01 0.02 0.06 0.00 0.05 -0.02 -0.01 3 6 0.15 0.04 -0.07 -0.11 0.08 -0.06 -0.14 0.07 0.18 4 6 0.16 0.00 -0.11 -0.06 0.07 -0.11 -0.16 0.04 0.16 5 6 0.15 -0.03 -0.06 -0.04 -0.03 -0.05 0.05 0.00 -0.10 6 6 -0.04 -0.05 0.06 -0.08 -0.06 0.12 -0.06 0.00 0.01 7 1 -0.26 -0.22 0.25 -0.21 -0.30 -0.05 0.38 -0.19 -0.32 8 1 0.00 -0.02 0.12 0.40 -0.03 -0.05 -0.10 0.02 0.05 9 1 0.01 0.11 0.01 0.07 0.12 0.03 0.16 -0.08 -0.08 10 6 0.03 -0.11 0.16 -0.06 -0.13 -0.02 0.06 -0.02 -0.01 11 6 -0.08 0.08 -0.06 0.10 0.07 0.07 0.01 -0.05 -0.04 12 1 0.15 -0.05 -0.07 -0.09 -0.11 -0.07 0.17 0.00 -0.19 13 1 -0.19 -0.06 0.16 -0.27 -0.14 0.28 -0.11 -0.02 0.05 14 1 -0.24 0.02 -0.02 0.32 0.24 0.07 0.36 -0.24 -0.39 15 1 0.21 -0.19 0.31 0.15 -0.21 0.11 -0.09 0.05 0.14 16 1 -0.17 0.21 -0.08 0.07 -0.10 0.30 -0.17 0.05 0.12 17 16 -0.21 0.01 0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 18 8 0.01 0.08 -0.07 0.00 -0.01 0.01 0.02 -0.01 0.00 19 8 0.16 -0.08 -0.30 -0.01 0.01 0.02 0.12 0.02 -0.12 13 14 15 A A A Frequencies -- 455.3162 490.9850 550.1042 Red. masses -- 2.7441 3.6163 3.3726 Frc consts -- 0.3352 0.5136 0.6013 IR Inten -- 7.1804 3.2460 3.2740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.12 -0.06 0.17 0.05 0.06 0.12 0.10 2 6 0.08 -0.04 -0.03 0.07 0.17 -0.01 0.08 -0.10 0.17 3 6 -0.02 0.00 -0.13 0.12 0.12 -0.01 -0.07 -0.10 -0.01 4 6 -0.09 0.13 0.01 -0.12 -0.11 -0.04 -0.06 -0.06 -0.01 5 6 -0.05 0.00 0.08 -0.16 -0.06 -0.09 -0.06 0.14 -0.14 6 6 0.17 -0.01 0.02 0.00 -0.05 -0.15 0.04 0.17 0.09 7 1 0.01 -0.21 -0.20 -0.06 -0.19 0.08 -0.31 0.09 0.21 8 1 -0.42 -0.08 0.26 -0.19 0.16 0.26 0.00 0.13 -0.07 9 1 0.16 0.07 0.01 0.09 0.14 -0.03 0.10 -0.10 0.16 10 6 -0.08 -0.06 -0.03 0.10 -0.01 0.12 -0.07 -0.06 -0.04 11 6 0.07 0.09 -0.01 0.01 -0.14 0.08 -0.05 -0.07 -0.02 12 1 -0.08 -0.10 0.02 -0.16 -0.03 -0.05 -0.02 0.13 -0.17 13 1 0.42 0.03 -0.17 0.21 -0.17 -0.21 0.08 0.03 0.13 14 1 0.04 0.21 0.10 0.04 0.09 0.24 -0.34 0.04 0.24 15 1 -0.22 0.02 0.24 0.23 -0.06 0.32 0.15 -0.18 -0.31 16 1 0.26 -0.07 -0.12 0.18 -0.39 0.10 0.23 -0.20 -0.29 17 16 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 19 8 0.02 -0.01 -0.05 -0.03 -0.03 -0.01 0.06 0.02 -0.08 16 17 18 A A A Frequencies -- 596.8181 603.7279 720.9658 Red. masses -- 1.1845 1.4057 3.5499 Frc consts -- 0.2486 0.3019 1.0872 IR Inten -- 5.4596 5.3287 5.5981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 -0.04 -0.05 -0.02 0.04 -0.05 -0.02 2 6 -0.05 0.02 0.00 0.02 0.00 -0.07 -0.07 0.03 -0.02 3 6 0.00 0.01 0.01 -0.05 0.06 0.07 0.24 -0.09 -0.20 4 6 -0.02 0.02 0.04 -0.04 0.05 0.06 -0.22 0.08 0.20 5 6 0.06 -0.02 -0.04 0.03 -0.05 0.03 0.02 0.03 -0.07 6 6 -0.04 -0.02 0.01 -0.01 -0.05 -0.03 -0.02 0.02 0.07 7 1 0.24 -0.09 -0.20 -0.37 0.21 0.38 -0.30 0.16 0.31 8 1 0.13 -0.02 -0.04 -0.03 -0.05 0.02 0.10 -0.05 -0.05 9 1 -0.08 0.02 0.01 0.13 -0.04 -0.13 -0.32 0.15 0.14 10 6 0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.03 0.03 11 6 0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 -0.01 12 1 0.15 -0.03 -0.12 0.08 -0.05 -0.02 0.27 -0.03 -0.31 13 1 -0.11 -0.02 0.05 0.01 0.00 -0.07 -0.06 0.02 0.09 14 1 -0.39 0.18 0.36 -0.12 0.09 0.13 0.30 -0.17 -0.30 15 1 -0.20 0.12 0.20 0.48 -0.21 -0.43 0.06 0.00 0.00 16 1 0.43 -0.19 -0.42 0.21 -0.07 -0.19 -0.03 -0.02 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.03 19 20 21 A A A Frequencies -- 779.3024 823.6115 840.7460 Red. masses -- 1.4035 5.1099 2.8422 Frc consts -- 0.5022 2.0422 1.1837 IR Inten -- 112.2634 0.7732 1.6307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 0.00 0.30 0.04 0.06 0.05 -0.02 2 6 0.03 0.00 0.01 0.08 -0.03 0.18 0.01 0.15 -0.07 3 6 0.01 0.00 -0.02 0.02 -0.14 -0.10 -0.09 0.04 -0.10 4 6 0.01 -0.02 -0.01 0.00 0.12 0.12 0.04 -0.10 0.09 5 6 0.00 0.02 0.00 0.09 -0.17 0.09 0.12 0.01 0.11 6 6 -0.03 -0.01 0.04 -0.14 -0.15 -0.23 0.04 0.03 0.01 7 1 -0.01 -0.02 -0.01 -0.07 0.08 0.03 -0.29 -0.25 -0.18 8 1 0.44 -0.01 -0.22 0.25 0.26 0.07 -0.30 0.07 0.31 9 1 0.49 -0.12 -0.21 0.19 -0.15 0.06 0.17 0.21 -0.08 10 6 0.00 0.00 -0.01 -0.10 -0.08 -0.06 -0.12 -0.01 -0.12 11 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 0.07 12 1 0.37 -0.02 -0.33 -0.05 -0.03 0.30 0.28 0.10 0.06 13 1 0.35 0.04 -0.23 -0.13 -0.26 -0.14 -0.22 0.12 0.13 14 1 0.00 -0.02 -0.01 0.03 -0.04 -0.11 -0.21 -0.39 -0.01 15 1 -0.03 0.01 0.05 -0.27 0.00 -0.16 0.01 -0.07 0.04 16 1 -0.05 0.02 0.03 0.07 0.26 -0.17 -0.05 0.04 -0.09 17 16 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 19 8 0.02 -0.07 0.08 0.00 0.01 -0.03 0.03 -0.04 0.03 22 23 24 A A A Frequencies -- 856.0805 916.8288 947.1431 Red. masses -- 2.6356 1.4184 1.5576 Frc consts -- 1.1381 0.7025 0.8233 IR Inten -- 6.6183 2.7821 7.9021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.07 0.08 0.04 -0.05 0.02 -0.01 0.02 2 6 -0.02 0.06 -0.04 0.03 0.00 -0.01 -0.03 0.12 -0.07 3 6 -0.01 0.03 -0.05 -0.02 -0.01 0.02 0.00 -0.04 0.00 4 6 0.03 -0.04 0.03 0.03 0.00 -0.03 0.00 0.00 0.01 5 6 0.03 0.00 0.05 -0.07 -0.01 0.06 -0.03 0.02 -0.05 6 6 -0.05 0.02 0.04 -0.07 -0.02 0.03 0.02 0.00 0.04 7 1 -0.09 -0.11 -0.08 0.09 0.07 0.01 0.36 0.39 0.17 8 1 0.68 -0.04 -0.28 -0.35 0.05 0.21 0.06 -0.01 0.19 9 1 -0.06 0.17 0.04 -0.26 0.03 0.10 0.29 0.09 -0.18 10 6 -0.03 0.01 -0.03 -0.01 -0.03 0.01 -0.01 -0.13 0.06 11 6 0.00 -0.05 0.03 0.01 0.02 -0.01 0.02 0.00 0.03 12 1 0.03 0.06 0.10 0.56 -0.07 -0.48 -0.18 -0.02 0.04 13 1 0.38 0.10 -0.27 0.28 -0.01 -0.21 0.06 -0.08 0.06 14 1 -0.06 -0.16 -0.02 0.01 0.07 0.02 -0.08 -0.14 -0.03 15 1 0.02 -0.01 0.08 -0.09 0.00 -0.12 -0.42 0.06 -0.45 16 1 -0.05 0.04 -0.01 -0.05 0.03 0.06 -0.01 0.14 -0.09 17 16 0.05 -0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.04 -0.14 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 19 8 -0.10 0.14 -0.13 -0.02 0.03 -0.02 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 949.9017 980.5268 989.3758 Red. masses -- 1.5537 1.5749 1.5624 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4779 2.6660 47.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 -0.01 -0.05 2 6 0.01 -0.03 0.00 0.04 0.02 -0.03 -0.12 -0.01 0.06 3 6 -0.01 0.01 0.01 -0.02 0.00 0.00 0.03 -0.01 -0.01 4 6 0.03 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 5 6 -0.08 0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 6 6 -0.05 -0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 7 1 -0.10 -0.12 -0.06 0.03 0.03 0.00 -0.11 -0.08 -0.01 8 1 -0.06 -0.03 0.04 -0.05 0.00 0.08 -0.39 0.01 0.15 9 1 -0.16 0.02 0.09 -0.31 0.15 0.18 0.62 -0.27 -0.35 10 6 0.01 0.05 -0.01 -0.02 -0.02 0.00 0.02 0.04 -0.02 11 6 0.11 0.03 0.10 -0.04 -0.01 -0.02 -0.01 0.01 0.00 12 1 -0.19 -0.03 -0.02 -0.31 0.12 0.39 -0.16 0.01 0.14 13 1 0.23 -0.15 -0.10 0.52 0.09 -0.39 0.24 0.01 -0.14 14 1 -0.30 -0.45 -0.08 0.11 0.11 -0.01 0.07 0.02 -0.03 15 1 0.15 -0.02 0.13 -0.03 -0.02 -0.11 0.07 0.02 0.20 16 1 -0.05 0.56 -0.33 0.07 -0.21 0.04 0.03 -0.05 0.00 17 16 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 18 8 0.00 0.02 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 19 8 0.01 -0.02 0.01 0.04 -0.04 0.03 -0.04 0.04 -0.02 28 29 30 A A A Frequencies -- 1028.5640 1039.6121 1138.6326 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0091 102.9549 7.8753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 0.02 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 3 6 -0.02 0.01 0.02 -0.04 0.02 0.03 -0.01 0.02 -0.01 4 6 0.04 -0.02 -0.04 -0.01 0.00 0.01 0.03 0.00 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 -0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.11 7 1 -0.14 0.08 0.14 -0.44 0.23 0.43 0.02 0.03 0.01 8 1 0.02 0.00 -0.01 0.01 0.00 0.01 0.08 -0.12 0.23 9 1 -0.04 0.01 0.02 -0.06 0.01 0.02 0.33 0.47 0.25 10 6 0.04 -0.02 -0.04 0.11 -0.06 -0.11 0.00 0.00 0.00 11 6 -0.11 0.05 0.11 0.04 -0.02 -0.04 -0.01 0.01 -0.02 12 1 0.06 -0.01 -0.06 -0.03 0.01 0.03 0.27 0.59 0.16 13 1 -0.03 -0.01 0.02 0.02 0.00 -0.01 -0.11 0.05 -0.10 14 1 0.44 -0.22 -0.43 -0.16 0.07 0.15 0.06 0.09 0.01 15 1 -0.16 0.08 0.14 -0.45 0.22 0.42 0.00 0.00 0.01 16 1 0.45 -0.20 -0.44 -0.15 0.07 0.15 0.00 -0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1812 1168.0482 1182.6697 Red. masses -- 1.4811 9.6148 1.0941 Frc consts -- 1.1464 7.7288 0.9016 IR Inten -- 31.9950 181.0061 7.8126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 2 6 -0.02 0.04 -0.08 0.09 0.00 -0.03 0.02 0.00 0.03 3 6 0.00 -0.09 0.04 -0.01 -0.04 0.03 0.00 -0.03 0.01 4 6 0.06 0.00 0.06 0.01 0.00 0.02 -0.04 0.00 -0.04 5 6 -0.05 0.04 -0.03 -0.01 0.05 -0.04 0.01 0.02 0.00 6 6 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 7 1 -0.15 -0.16 -0.08 -0.09 -0.07 -0.02 0.00 -0.01 0.00 8 1 0.28 -0.01 0.47 0.31 -0.05 0.52 0.28 -0.05 0.56 9 1 -0.20 -0.34 -0.24 -0.24 -0.09 0.03 -0.07 -0.20 -0.07 10 6 -0.02 0.04 -0.04 -0.01 0.01 -0.02 0.00 0.01 0.00 11 6 -0.03 0.03 -0.04 0.00 0.01 -0.03 0.01 0.00 0.01 12 1 0.07 0.23 0.05 -0.02 0.24 0.15 -0.09 -0.17 -0.09 13 1 0.14 -0.44 0.20 -0.02 -0.04 0.00 -0.21 0.62 -0.26 14 1 0.11 0.18 0.02 0.00 0.10 0.06 -0.03 -0.05 -0.01 15 1 0.07 -0.02 0.07 0.01 -0.01 0.00 0.03 0.00 0.03 16 1 0.01 -0.08 0.05 -0.03 0.00 0.03 -0.01 0.04 -0.03 17 16 0.01 -0.03 0.00 -0.12 0.32 -0.03 0.01 -0.01 0.00 18 8 -0.01 0.04 0.01 0.10 -0.49 -0.07 0.00 0.02 0.00 19 8 0.00 0.01 -0.01 0.12 -0.15 0.13 -0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1243.9627 1305.8680 1328.8569 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2716 1.3425 1.3014 IR Inten -- 0.6701 15.7623 19.1468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.02 -0.01 0.05 -0.01 0.04 -0.01 2 6 0.01 -0.02 0.04 0.02 0.09 0.00 -0.01 0.01 -0.04 3 6 0.01 0.11 -0.06 0.02 -0.05 0.04 -0.02 -0.08 0.02 4 6 -0.08 0.00 -0.08 0.03 -0.02 0.04 -0.06 -0.03 -0.05 5 6 0.03 -0.01 0.02 -0.05 -0.05 -0.05 0.02 -0.03 0.02 6 6 0.01 -0.02 0.01 0.02 -0.04 0.02 0.02 0.01 0.03 7 1 0.11 0.11 0.05 -0.24 -0.30 -0.09 0.25 0.34 0.09 8 1 -0.02 -0.02 -0.02 -0.19 0.01 -0.40 0.02 0.03 0.02 9 1 -0.25 -0.55 -0.21 -0.07 -0.14 -0.10 0.06 0.16 0.04 10 6 0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 11 6 0.02 -0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 0.02 12 1 0.30 0.56 0.27 0.05 0.17 0.06 0.09 0.11 0.08 13 1 0.02 -0.04 0.02 -0.13 0.39 -0.15 0.02 0.01 0.03 14 1 -0.08 -0.13 -0.02 0.24 0.31 0.09 0.25 0.32 0.11 15 1 -0.07 0.02 -0.08 -0.19 0.07 -0.23 0.32 -0.12 0.40 16 1 -0.01 0.08 -0.06 -0.06 0.26 -0.19 -0.10 0.41 -0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5227 1371.1423 1433.9956 Red. masses -- 1.3760 2.4258 4.2658 Frc consts -- 1.4656 2.6870 5.1683 IR Inten -- 4.7501 26.3560 10.1913 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.01 -0.05 0.02 0.04 -0.21 0.04 2 6 0.02 0.08 -0.01 0.01 -0.03 0.06 0.12 0.23 0.12 3 6 -0.03 -0.06 0.00 -0.02 0.19 -0.12 0.00 -0.12 0.05 4 6 0.05 0.03 0.04 0.15 -0.03 0.17 -0.09 0.00 -0.09 5 6 -0.05 -0.03 -0.04 -0.04 0.04 -0.04 0.11 0.25 0.11 6 6 0.01 -0.04 0.01 -0.02 0.00 -0.04 -0.11 -0.02 -0.18 7 1 0.23 0.33 0.07 0.26 0.36 0.07 0.00 0.01 0.00 8 1 -0.13 0.02 -0.27 0.00 -0.04 0.02 -0.19 -0.15 -0.34 9 1 -0.08 -0.13 -0.09 -0.17 -0.35 -0.10 -0.09 -0.31 -0.10 10 6 -0.04 -0.01 -0.04 -0.05 -0.06 -0.02 -0.02 0.00 -0.02 11 6 0.01 0.05 -0.02 -0.04 -0.07 -0.01 -0.01 -0.03 0.01 12 1 0.05 0.13 0.04 -0.22 -0.33 -0.18 -0.17 -0.31 -0.20 13 1 -0.09 0.26 -0.11 -0.03 0.00 -0.04 0.05 -0.47 0.03 14 1 -0.24 -0.27 -0.11 0.31 0.36 0.13 0.01 0.01 0.01 15 1 0.29 -0.12 0.36 0.08 -0.07 0.12 0.06 -0.04 0.10 16 1 0.10 -0.34 0.27 -0.07 0.15 -0.14 -0.04 0.07 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2008 1600.3906 1761.1469 Red. masses -- 9.7021 8.6322 9.9170 Frc consts -- 12.7113 13.0263 18.1226 IR Inten -- 233.3248 50.8442 3.2656 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.06 0.51 0.13 0.21 0.28 -0.01 0.00 -0.02 2 6 -0.21 -0.11 -0.22 -0.16 -0.22 -0.26 0.01 -0.01 0.01 3 6 0.03 0.01 0.01 -0.01 0.03 -0.02 0.17 0.01 0.17 4 6 -0.02 0.02 -0.07 -0.02 0.01 -0.03 0.15 0.63 -0.15 5 6 0.00 -0.22 0.10 0.05 0.43 0.05 -0.04 -0.05 -0.03 6 6 -0.18 0.41 -0.25 0.02 -0.46 -0.01 0.00 -0.02 0.01 7 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 -0.06 0.02 -0.07 8 1 0.07 0.00 -0.07 -0.13 0.15 -0.28 0.01 -0.01 0.00 9 1 -0.09 -0.15 -0.24 0.00 0.16 -0.07 0.04 0.02 0.04 10 6 0.02 0.02 0.02 0.04 0.02 0.03 -0.12 -0.05 -0.10 11 6 0.01 -0.01 0.02 -0.02 -0.06 0.01 -0.13 -0.49 0.11 12 1 0.07 -0.28 -0.12 -0.13 0.02 -0.12 0.06 0.12 0.03 13 1 0.06 0.01 -0.09 -0.18 0.20 -0.21 0.00 0.00 -0.03 14 1 -0.01 -0.05 -0.01 0.03 0.00 0.03 0.11 -0.15 0.19 15 1 -0.02 0.03 -0.03 0.01 0.04 -0.03 -0.03 -0.08 0.01 16 1 -0.01 0.07 -0.01 -0.05 0.00 -0.04 -0.19 -0.14 -0.14 17 16 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6355 2723.0427 2728.1384 Red. masses -- 9.8022 1.0945 1.0950 Frc consts -- 18.0450 4.7818 4.8015 IR Inten -- 3.6602 37.0078 40.8949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.48 0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.17 -0.20 -0.30 0.32 -0.48 0.03 -0.04 0.05 8 1 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 0.09 0.03 0.04 -0.08 0.13 0.00 0.00 0.00 10 6 -0.39 -0.18 -0.31 0.00 -0.08 0.04 0.00 0.01 0.00 11 6 0.05 0.17 -0.03 0.01 0.00 0.01 0.06 0.00 0.06 12 1 -0.03 -0.01 -0.03 0.01 -0.01 0.01 0.06 -0.07 0.08 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.03 14 1 -0.07 0.02 -0.08 -0.03 0.04 -0.05 -0.26 0.40 -0.47 15 1 -0.09 -0.27 0.03 0.31 0.65 -0.02 -0.03 -0.07 0.00 16 1 0.07 0.05 0.05 -0.05 -0.04 -0.04 -0.50 -0.40 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.0963 2743.3623 2753.0576 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7446 4.7934 IR Inten -- 96.1429 23.7680 127.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 6 -0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.03 -0.04 6 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.03 7 1 0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.23 -0.01 9 1 0.26 -0.48 0.80 0.03 -0.05 0.09 -0.01 0.02 -0.03 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.05 -0.06 0.07 -0.28 0.30 -0.36 0.41 -0.45 0.53 13 1 -0.02 -0.02 -0.02 0.39 0.37 0.61 0.25 0.25 0.40 14 1 0.01 -0.01 0.02 -0.02 0.04 -0.04 0.00 0.00 0.00 15 1 -0.06 -0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 16 1 0.01 0.01 0.01 -0.05 -0.04 -0.03 0.07 0.06 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0379 2779.5131 2788.2647 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3783 220.5607 122.7276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.07 0.09 0.28 -0.35 0.47 -0.14 0.18 -0.24 8 1 0.05 0.94 0.03 -0.01 -0.13 0.00 0.00 0.08 0.00 9 1 -0.04 0.07 -0.11 0.01 -0.02 0.03 -0.01 0.02 -0.03 10 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.02 0.01 0.02 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.05 -0.01 12 1 0.06 -0.06 0.07 0.00 0.00 0.00 0.03 -0.04 0.05 13 1 0.10 0.10 0.16 -0.01 -0.01 -0.01 0.02 0.02 0.04 14 1 -0.01 0.01 -0.01 0.15 -0.18 0.24 0.28 -0.35 0.47 15 1 0.04 0.11 -0.01 0.23 0.54 -0.04 -0.12 -0.28 0.02 16 1 0.02 0.02 0.01 -0.22 -0.16 -0.16 -0.42 -0.30 -0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.033351638.085111927.20164 X 0.99027 0.11575 0.07726 Y -0.11423 0.99317 -0.02373 Z -0.07948 0.01467 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05288 0.04494 Rotational constants (GHZ): 1.29555 1.10174 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.9 (Joules/Mol) 82.37044 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.84 140.46 211.06 260.78 319.79 (Kelvin) 363.80 426.66 471.76 482.14 577.64 615.05 655.10 706.42 791.48 858.69 868.63 1037.31 1121.24 1184.99 1209.64 1231.71 1319.11 1362.73 1366.69 1410.76 1423.49 1479.87 1495.77 1638.24 1649.10 1680.56 1701.60 1789.78 1878.85 1911.93 1934.47 1972.77 2063.20 2145.50 2302.60 2533.89 2543.23 3917.85 3925.18 3936.63 3947.08 3961.03 3986.90 3999.09 4011.69 Zero-point correction= 0.131266 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095521 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.799 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.849 27.669 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.270 Vibration 9 0.716 1.605 1.235 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115755D-43 -43.936461 -101.167440 Total V=0 0.276326D+17 16.441423 37.857774 Vib (Bot) 0.180122D-57 -57.744434 -132.961473 Vib (Bot) 1 0.386918D+01 0.587619 1.353043 Vib (Bot) 2 0.210320D+01 0.322881 0.743461 Vib (Bot) 3 0.138356D+01 0.140998 0.324661 Vib (Bot) 4 0.110767D+01 0.044409 0.102255 Vib (Bot) 5 0.889103D+00 -0.051048 -0.117542 Vib (Bot) 6 0.770834D+00 -0.113039 -0.260283 Vib (Bot) 7 0.642556D+00 -0.192089 -0.442301 Vib (Bot) 8 0.570576D+00 -0.243687 -0.561109 Vib (Bot) 9 0.555820D+00 -0.255066 -0.587311 Vib (Bot) 10 0.443471D+00 -0.353135 -0.813123 Vib (Bot) 11 0.408394D+00 -0.388920 -0.895522 Vib (Bot) 12 0.375004D+00 -0.425964 -0.980819 Vib (Bot) 13 0.337410D+00 -0.471842 -1.086455 Vib (Bot) 14 0.285249D+00 -0.544775 -1.254392 Vib (Bot) 15 0.251012D+00 -0.600306 -1.382256 Vib (Bot) 16 0.246381D+00 -0.608393 -1.400877 Vib (V=0) 0.429981D+03 2.633449 6.063741 Vib (V=0) 1 0.440136D+01 0.643586 1.481912 Vib (V=0) 2 0.266182D+01 0.425178 0.979009 Vib (V=0) 3 0.197114D+01 0.294717 0.678610 Vib (V=0) 4 0.171529D+01 0.234337 0.539581 Vib (V=0) 5 0.152005D+01 0.181858 0.418744 Vib (V=0) 6 0.141880D+01 0.151920 0.349808 Vib (V=0) 7 0.131417D+01 0.118653 0.273208 Vib (V=0) 8 0.125865D+01 0.099907 0.230043 Vib (V=0) 9 0.124762D+01 0.096082 0.221238 Vib (V=0) 10 0.116833D+01 0.067566 0.155576 Vib (V=0) 11 0.114559D+01 0.059029 0.135919 Vib (V=0) 12 0.112500D+01 0.051153 0.117785 Vib (V=0) 13 0.110320D+01 0.042653 0.098212 Vib (V=0) 14 0.107565D+01 0.031669 0.072920 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024243 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750687D+06 5.875459 13.528744 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008567 -0.000011835 0.000001783 2 6 0.000016148 0.000001626 -0.000004682 3 6 -0.000003248 0.000012531 0.000003505 4 6 -0.000021161 -0.000020753 0.000000504 5 6 0.000032091 -0.000037452 -0.000001689 6 6 -0.000007947 0.000040905 -0.000002844 7 1 -0.000000003 0.000000231 -0.000000291 8 1 -0.000003393 -0.000000352 0.000000395 9 1 0.000005434 -0.000004567 0.000001074 10 6 0.000000185 -0.000000135 0.000003242 11 6 -0.000004821 0.000006454 -0.000000056 12 1 -0.000009011 -0.000003761 0.000019822 13 1 -0.000003530 -0.000000911 0.000001923 14 1 -0.000000245 0.000000090 0.000000290 15 1 0.000000439 -0.000000167 0.000000303 16 1 0.000000702 0.000000125 -0.000000613 17 16 0.000024122 0.000029165 -0.000031540 18 8 -0.000009434 -0.000009123 0.000005995 19 8 -0.000007760 -0.000002070 0.000002879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040905 RMS 0.000012631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059664 RMS 0.000014184 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 --- -0.07491 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04713 Eigenvalues --- 0.05443 0.07221 0.07904 0.08501 0.08532 Eigenvalues --- 0.08611 0.10139 0.10340 0.10663 0.10776 Eigenvalues --- 0.10853 0.13989 0.14735 0.15128 0.16089 Eigenvalues --- 0.18495 0.22381 0.25907 0.26453 0.26828 Eigenvalues --- 0.26898 0.27051 0.27603 0.27924 0.28068 Eigenvalues --- 0.28538 0.36634 0.37093 0.39172 0.44800 Eigenvalues --- 0.50193 0.53859 0.62498 0.75610 0.76647 Eigenvalues --- 0.81736 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 0.76477 -0.23245 -0.18909 0.18344 0.16931 D37 R1 R11 D1 D30 1 0.16463 -0.16225 -0.15553 -0.15020 -0.14112 Angle between quadratic step and forces= 57.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019314 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00000 0.00000 -0.00004 -0.00004 2.63214 R2 2.66452 0.00001 0.00000 0.00002 0.00002 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81132 R5 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R6 3.62430 0.00001 0.00000 -0.00005 -0.00005 3.62425 R7 2.80996 0.00001 0.00000 0.00001 0.00001 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79565 0.00002 0.00000 0.00003 0.00003 2.79568 R10 2.53485 -0.00001 0.00000 -0.00001 -0.00001 2.53484 R11 2.62150 0.00004 0.00000 0.00003 0.00003 2.62153 R12 2.06063 0.00001 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69533 0.00001 0.00000 0.00001 0.00001 2.69534 R19 2.78084 -0.00002 0.00000 -0.00005 -0.00005 2.78079 A1 2.05871 0.00001 0.00000 0.00002 0.00002 2.05872 A2 2.11117 -0.00001 0.00000 0.00000 0.00000 2.11117 A3 2.10177 0.00000 0.00000 -0.00001 -0.00001 2.10176 A4 2.08654 -0.00002 0.00000 -0.00007 -0.00007 2.08647 A5 2.11129 0.00001 0.00000 0.00005 0.00005 2.11134 A6 1.67329 0.00002 0.00000 0.00010 0.00010 1.67340 A7 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A8 1.63224 0.00003 0.00000 0.00011 0.00011 1.63235 A9 1.66860 -0.00003 0.00000 -0.00019 -0.00019 1.66841 A10 2.01003 0.00002 0.00000 0.00004 0.00004 2.01007 A11 2.10676 -0.00001 0.00000 -0.00001 -0.00001 2.10675 A12 2.16633 -0.00001 0.00000 -0.00003 -0.00003 2.16630 A13 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A14 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A15 2.11885 0.00001 0.00000 0.00001 0.00001 2.11887 A16 2.08807 -0.00002 0.00000 -0.00009 -0.00009 2.08798 A17 2.02899 0.00001 0.00000 0.00000 0.00000 2.02899 A18 2.10212 0.00001 0.00000 0.00000 0.00000 2.10212 A19 2.08927 0.00001 0.00000 0.00003 0.00003 2.08930 A20 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A21 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A24 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28113 0.00000 0.00000 -0.00005 -0.00005 2.28108 A29 2.09581 0.00006 0.00000 0.00002 0.00002 2.09583 D1 0.53169 0.00001 0.00000 0.00012 0.00012 0.53181 D2 -2.91666 -0.00001 0.00000 0.00009 0.00009 -2.91657 D3 -1.16874 -0.00004 0.00000 -0.00006 -0.00006 -1.16880 D4 -2.77191 0.00002 0.00000 0.00013 0.00013 -2.77177 D5 0.06293 0.00000 0.00000 0.00010 0.00010 0.06303 D6 1.81085 -0.00003 0.00000 -0.00005 -0.00005 1.81080 D7 -0.02223 -0.00001 0.00000 -0.00010 -0.00010 -0.02233 D8 2.99132 0.00000 0.00000 -0.00001 -0.00001 2.99131 D9 -3.00273 -0.00002 0.00000 -0.00011 -0.00011 -3.00284 D10 0.01082 0.00000 0.00000 -0.00002 -0.00002 0.01080 D11 -0.51192 -0.00001 0.00000 -0.00002 -0.00002 -0.51195 D12 2.61757 -0.00001 0.00000 -0.00009 -0.00009 2.61748 D13 2.92511 0.00001 0.00000 0.00000 0.00000 2.92510 D14 -0.22859 0.00000 0.00000 -0.00006 -0.00006 -0.22865 D15 1.21219 0.00003 0.00000 0.00015 0.00015 1.21234 D16 -1.94151 0.00002 0.00000 0.00009 0.00009 -1.94142 D17 1.12044 -0.00002 0.00000 -0.00007 -0.00007 1.12037 D18 -0.97748 0.00000 0.00000 -0.00003 -0.00003 -0.97750 D19 -3.03352 -0.00001 0.00000 -0.00003 -0.00003 -3.03355 D20 0.01303 0.00000 0.00000 -0.00009 -0.00009 0.01294 D21 3.13870 -0.00001 0.00000 -0.00022 -0.00022 3.13848 D22 -3.11600 0.00001 0.00000 -0.00002 -0.00002 -3.11602 D23 0.00968 0.00000 0.00000 -0.00016 -0.00016 0.00952 D24 0.02148 0.00000 0.00000 0.00005 0.00005 0.02153 D25 -3.12221 0.00000 0.00000 0.00004 0.00004 -3.12218 D26 -3.13334 0.00000 0.00000 -0.00002 -0.00002 -3.13336 D27 0.00615 0.00000 0.00000 -0.00003 -0.00003 0.00612 D28 0.47615 0.00000 0.00000 0.00010 0.00010 0.47625 D29 -3.04021 -0.00001 0.00000 -0.00014 -0.00014 -3.04035 D30 -2.64986 0.00000 0.00000 0.00023 0.00023 -2.64963 D31 0.11696 -0.00001 0.00000 -0.00001 -0.00001 0.11695 D32 3.13870 0.00000 0.00000 0.00006 0.00006 3.13875 D33 0.00741 0.00000 0.00000 0.00009 0.00009 0.00750 D34 -0.01977 0.00000 0.00000 -0.00008 -0.00008 -0.01985 D35 3.13213 0.00000 0.00000 -0.00005 -0.00005 3.13208 D36 -0.49154 0.00000 0.00000 -0.00002 -0.00002 -0.49156 D37 2.77955 -0.00001 0.00000 -0.00011 -0.00011 2.77944 D38 3.04071 0.00001 0.00000 0.00024 0.00024 3.04095 D39 0.02862 0.00000 0.00000 0.00014 0.00014 0.02877 D40 1.84551 -0.00003 0.00000 -0.00056 -0.00056 1.84495 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-3.262428D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,19) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4716 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9551 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9613 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4223 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5499 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9682 -DE/DX = 0.0 ! ! A6 A(1,2,19) 95.8726 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2147 -DE/DX = 0.0 ! ! A8 A(3,2,19) 93.5205 -DE/DX = 0.0 ! ! A9 A(9,2,19) 95.6035 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1661 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7082 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1217 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2469 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3452 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4014 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6375 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2525 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4429 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7061 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3797 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5012 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5073 -DE/DX = 0.0 ! ! A23 A(3,10,15) 123.4157 -DE/DX = 0.0 ! ! A24 A(7,10,15) 113.0769 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.297 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.6917 -DE/DX = 0.0 ! ! A27 A(14,11,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6993 -DE/DX = 0.0 ! ! A29 A(2,19,17) 120.081 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 30.4638 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.1124 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -66.9637 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -158.8185 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.6054 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) 103.7541 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2737 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 171.3898 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -172.0436 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.6199 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3311 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 149.9755 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 167.5962 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -13.0971 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) 69.4532 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) -111.2401 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) 64.1966 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) -56.0053 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) -173.8079 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7465 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.8343 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -178.5334 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.5544 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.2307 -DE/DX = 0.0 ! ! D25 D(2,3,10,15) -178.8897 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5273 -DE/DX = 0.0 ! ! D27 D(4,3,10,15) 0.3522 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.2813 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.1913 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -151.8259 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 6.7015 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.834 -DE/DX = 0.0 ! ! D33 D(3,4,11,16) 0.4247 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -1.1327 -DE/DX = 0.0 ! ! D35 D(5,4,11,16) 179.4581 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.1633 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 159.2568 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.2198 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 1.6399 -DE/DX = 0.0 ! ! D40 D(18,17,19,2) 105.7399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|XLT15|06-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.488430495,2.0437764332,0.556357823|C,-0.95 00756112,1.3512314587,-0.5605169935|C,-1.4112984358,-0.0554152246,-0.4 12678138|C,-0.754545217,-0.8249831371,0.6770524363|C,0.2477464117,-0.0 739189187,1.4644032805|C,0.1359454303,1.3038434638,1.5814248674|H,-2.8 288598443,0.014872595,-2.0088029716|H,-0.4693493829,3.127934597,0.5719 869582|H,-1.2483155674,1.8818072993,-1.466826704|C,-2.3633003125,-0.55 12779755,-1.2147797283|C,-1.0475478218,-2.1037596293,0.9566795481|H,0. 8096458547,-0.6473009178,2.2023430064|H,0.6305297854,1.8319448073,2.39 72196451|H,-0.5681762034,-2.662784303,1.7467248575|H,-2.743319108,-1.5 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,-0.00000050,-0.00003209,0.00003745,0.00000169,0.00000795,-0.00004090, 0.00000284,0.,-0.00000023,0.00000029,0.00000339,0.00000035,-0.00000039 ,-0.00000543,0.00000457,-0.00000107,-0.00000019,0.00000014,-0.00000324 ,0.00000482,-0.00000645,0.00000006,0.00000901,0.00000376,-0.00001982,0 .00000353,0.00000091,-0.00000192,0.00000025,-0.00000009,-0.00000029,-0 .00000044,0.00000017,-0.00000030,-0.00000070,-0.00000012,0.00000061,-0 .00002412,-0.00002917,0.00003154,0.00000943,0.00000912,-0.00000600,0.0 0000776,0.00000207,-0.00000288|||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 22:06:51 2018.