Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10384. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Ex tra_Diels_Alder\TS_exo\aoz15_ex_3_extra_exo_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -0.73064 0.83636 0.69276 C 0.2238 0.04615 1.49935 C 0.1196 -1.31867 1.57162 C -0.55118 -2.04005 0.53532 C -1.06909 -1.33859 -0.52499 C -1.43658 0.09209 -0.38366 H 0.81656 0.60294 2.22678 H 0.64106 -1.88318 2.34493 H -0.51022 -3.12471 0.5319 H -1.40329 -1.84525 -1.43162 C -2.36477 0.63951 -1.18173 C -0.94799 2.1344 0.95483 H -0.43485 2.67696 1.73533 H -1.64679 2.74714 0.4046 H -2.86974 0.09561 -1.967 H -2.68361 1.66975 -1.10809 S 1.62749 0.01901 -0.44717 O 2.06938 1.3641 -0.5673 O 0.75464 -0.80794 -1.25311 Add virtual bond connecting atoms O19 and C5 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4785 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4869 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3419 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3707 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4298 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3728 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4839 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(5,19) 2.0341 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.3409 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.081 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4209 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4475 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.7144 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.9968 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 123.2744 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7881 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 116.2106 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.9473 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9886 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.1051 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.5062 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6203 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.2593 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 121.4944 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8327 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.339 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 94.102 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 116.8091 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 90.2643 calculate D2E/DX2 analytically ! ! A18 A(10,5,19) 95.6429 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.7199 calculate D2E/DX2 analytically ! ! A20 A(1,6,11) 123.7198 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.5535 calculate D2E/DX2 analytically ! ! A22 A(6,11,15) 123.4038 calculate D2E/DX2 analytically ! ! A23 A(6,11,16) 123.5528 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0433 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 123.3675 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 123.6458 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9852 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.9433 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 119.3644 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -21.8462 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 174.302 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 156.8144 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -7.0374 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2383 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 177.8231 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -179.865 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,11) -0.8036 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) 1.5478 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) -178.933 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) -179.8956 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) -0.3765 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 23.0906 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -164.2785 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -173.8239 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) -1.193 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.6088 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 171.6774 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -172.2121 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -1.1435 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -24.6967 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 167.2198 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) 68.0656 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,6) 164.4431 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,10) -3.6404 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,19) -102.7946 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 24.3272 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) -154.7663 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,1) -167.0694 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,11) 13.8372 calculate D2E/DX2 analytically ! ! D31 D(19,5,6,1) -70.6098 calculate D2E/DX2 analytically ! ! D32 D(19,5,6,11) 110.2968 calculate D2E/DX2 analytically ! ! D33 D(4,5,19,17) -62.552 calculate D2E/DX2 analytically ! ! D34 D(6,5,19,17) 58.391 calculate D2E/DX2 analytically ! ! D35 D(10,5,19,17) 175.3708 calculate D2E/DX2 analytically ! ! D36 D(1,6,11,15) 179.5609 calculate D2E/DX2 analytically ! ! D37 D(1,6,11,16) -0.2945 calculate D2E/DX2 analytically ! ! D38 D(5,6,11,15) -1.421 calculate D2E/DX2 analytically ! ! D39 D(5,6,11,16) 178.7236 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) -110.3604 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 -0.730644 0.836363 0.692755 2 6 0 0.223800 0.046149 1.499348 3 6 0 0.119596 -1.318670 1.571623 4 6 0 -0.551183 -2.040054 0.535320 5 6 0 -1.069086 -1.338589 -0.524987 6 6 0 -1.436578 0.092093 -0.383656 7 1 0 0.816562 0.602938 2.226781 8 1 0 0.641061 -1.883183 2.344930 9 1 0 -0.510220 -3.124713 0.531896 10 1 0 -1.403293 -1.845250 -1.431618 11 6 0 -2.364774 0.639514 -1.181728 12 6 0 -0.947993 2.134399 0.954834 13 1 0 -0.434854 2.676959 1.735332 14 1 0 -1.646787 2.747141 0.404602 15 1 0 -2.869736 0.095612 -1.966997 16 1 0 -2.683611 1.669747 -1.108090 17 16 0 1.627490 0.019014 -0.447166 18 8 0 2.069383 1.364103 -0.567296 19 8 0 0.754644 -0.807942 -1.253108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478511 0.000000 3 C 2.477798 1.370698 0.000000 4 C 2.886307 2.425323 1.429777 0.000000 5 C 2.515523 2.772541 2.410215 1.372781 0.000000 6 C 1.486923 2.510910 2.869677 2.484853 1.483872 7 H 2.191248 1.091118 2.146525 3.423036 3.859718 8 H 3.465139 2.147426 1.090231 2.172727 3.384909 9 H 3.970464 3.395455 2.177037 1.085438 2.149319 10 H 3.486612 3.849076 3.408216 2.152414 1.091045 11 C 2.494557 3.773720 4.193748 3.662984 2.454182 12 C 1.341948 2.455684 3.666587 4.214203 3.777060 13 H 2.135943 2.722255 4.037235 4.868652 4.651443 14 H 2.138556 3.463080 4.583979 4.912705 4.229783 15 H 3.492665 4.646284 4.843359 4.024717 2.716370 16 H 2.784179 4.229402 4.895862 4.583740 3.463638 17 S 2.743770 2.400000 2.852832 3.154625 3.020044 18 O 3.115508 3.068256 3.946380 4.435247 4.142019 19 O 2.948932 2.930406 2.939938 2.534119 2.034143 6 7 8 9 10 6 C 0.000000 7 H 3.485970 0.000000 8 H 3.957712 2.495107 0.000000 9 H 3.470478 4.304459 2.480713 0.000000 10 H 2.202869 4.930037 4.294547 2.507986 0.000000 11 C 1.340946 4.662636 5.276018 4.532690 2.675994 12 C 2.490238 2.660240 4.538549 5.294221 4.662623 13 H 3.489283 2.471665 4.724838 5.925651 5.605160 14 H 2.777556 3.739790 5.517157 5.982195 4.951873 15 H 2.135632 5.606598 5.902037 4.709806 2.490789 16 H 2.137496 4.950824 5.966582 5.513622 3.754875 17 S 3.065597 2.854569 3.519545 3.925734 3.691920 18 O 3.734099 3.155281 4.589775 5.292641 4.806920 19 O 2.523383 3.755535 3.756983 3.186463 2.400951 11 12 13 14 15 11 C 0.000000 12 C 2.967633 0.000000 13 H 4.047840 1.080213 0.000000 14 H 2.733869 1.080056 1.801263 0.000000 15 H 1.080492 4.048067 5.128279 3.761741 0.000000 16 H 1.080953 2.735677 3.762504 2.126974 1.802849 17 S 4.106431 3.615739 4.010141 4.346156 4.747715 18 O 4.534788 3.466236 3.646490 4.082560 5.288017 19 O 3.439621 4.053560 4.742385 4.599292 3.802917 16 17 18 19 16 H 0.000000 17 S 4.663403 0.000000 18 O 4.793415 1.420903 0.000000 19 O 4.240468 1.447501 2.629954 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 -0.730644 0.836363 0.692755 2 6 0 0.223800 0.046149 1.499348 3 6 0 0.119596 -1.318670 1.571623 4 6 0 -0.551182 -2.040054 0.535320 5 6 0 -1.069086 -1.338589 -0.524987 6 6 0 -1.436578 0.092093 -0.383656 7 1 0 0.816562 0.602938 2.226781 8 1 0 0.641062 -1.883183 2.344930 9 1 0 -0.510219 -3.124713 0.531896 10 1 0 -1.403292 -1.845250 -1.431618 11 6 0 -2.364774 0.639513 -1.181728 12 6 0 -0.947994 2.134399 0.954834 13 1 0 -0.434855 2.676959 1.735332 14 1 0 -1.646788 2.747140 0.404602 15 1 0 -2.869736 0.095611 -1.966997 16 1 0 -2.683612 1.669746 -1.108090 17 16 0 1.627490 0.019015 -0.447166 18 8 0 2.069382 1.364104 -0.567296 19 8 0 0.754644 -0.807942 -1.253108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947471 1.0799153 0.9233354 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.380717781641 1.580496650689 1.309117184239 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 0.422920547020 0.087209280080 2.833357054942 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 0.226004491385 -2.491924924657 2.969937011196 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 -1.041583603553 -3.855143596226 1.011608150508 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.020278933602 -2.529567221106 -0.992081696274 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 -2.714739182577 0.174029681952 -0.725004812187 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 1.543077994786 1.139388423569 4.208006204965 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 1.211430928955 -3.558699523904 4.431275457839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.964173984014 -5.904852024793 1.005137728229 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.651838276571 -3.487017989944 -2.705365989858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -4.468775807800 1.208504794164 -2.233142326511 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 C12 Shell 12 SP 6 bf 33 - 36 -1.791448785930 4.033429047428 1.804374719419 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 H13 Shell 13 S 6 bf 37 - 37 -0.821756991969 5.058719221398 3.279302186684 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 -3.111978503065 5.191343122786 0.764586929869 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 -5.423015310222 0.180678613513 -3.717085677156 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.071291148254 3.155362791482 -2.093986673538 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 3.075510241703 0.035932555301 -0.845021318886 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 3.910566039395 2.577782702526 -1.072034119230 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 1.426070931017 -1.526788426635 -2.368030977876 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 348.4707302956 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) = 0.761490710192E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.00D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.50D-05 Max=9.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.78D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.80D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.26D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.38D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.90D-09 Max=4.03D-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 -- -1.17262 -1.10796 -1.07991 -1.01435 -0.99069 Alpha occ. eigenvalues -- -0.90096 -0.84468 -0.77010 -0.74239 -0.71748 Alpha occ. eigenvalues -- -0.63226 -0.60643 -0.59786 -0.58212 -0.54338 Alpha occ. eigenvalues -- -0.53854 -0.52653 -0.52218 -0.50947 -0.48988 Alpha occ. eigenvalues -- -0.47340 -0.45271 -0.44093 -0.43340 -0.42697 Alpha occ. eigenvalues -- -0.40180 -0.37393 -0.34686 -0.31178 Alpha virt. eigenvalues -- -0.03096 -0.01235 0.02302 0.02987 0.04337 Alpha virt. eigenvalues -- 0.08716 0.10625 0.13676 0.13862 0.15259 Alpha virt. eigenvalues -- 0.16562 0.17882 0.19101 0.19700 0.20780 Alpha virt. eigenvalues -- 0.21249 0.21376 0.21600 0.21985 0.22403 Alpha virt. eigenvalues -- 0.22692 0.22770 0.23795 0.28810 0.29743 Alpha virt. eigenvalues -- 0.30224 0.31016 0.33871 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17262 -1.10796 -1.07991 -1.01435 -0.99069 1 1 C 1S 0.10323 -0.24416 -0.28438 -0.28182 -0.33461 2 1PX 0.02805 -0.00171 0.00539 0.09916 -0.08453 3 1PY -0.02662 0.06576 0.03051 -0.13177 -0.11589 4 1PZ -0.01099 0.01541 0.00576 0.07373 -0.14088 5 2 C 1S 0.11326 -0.23946 -0.23566 0.16324 -0.34695 6 1PX 0.00000 0.05713 0.05688 0.03264 0.03548 7 1PY -0.00847 0.06104 0.02205 -0.17972 -0.05497 8 1PZ -0.04713 0.05155 0.03647 0.03076 0.00263 9 3 C 1S 0.08062 -0.25978 -0.21111 0.38989 -0.12440 10 1PX -0.00094 0.03314 0.03329 -0.01919 -0.04036 11 1PY 0.02980 -0.04914 -0.04950 -0.00029 -0.12354 12 1PZ -0.03056 0.07656 0.04560 -0.06048 -0.05261 13 4 C 1S 0.06241 -0.25747 -0.19400 0.33731 0.19254 14 1PX 0.00961 -0.01082 0.00731 0.04776 -0.06613 15 1PY 0.03530 -0.10261 -0.07460 0.05867 0.02157 16 1PZ -0.00309 0.01596 -0.00060 0.04758 -0.11677 17 5 C 1S 0.06587 -0.27196 -0.20877 0.08680 0.38504 18 1PX 0.02256 -0.03984 0.01247 0.07941 -0.03297 19 1PY 0.02373 -0.04368 -0.03648 -0.12409 0.02249 20 1PZ 0.02178 -0.07196 -0.06429 0.10169 0.00340 21 6 C 1S 0.07801 -0.26647 -0.27058 -0.33443 0.27889 22 1PX 0.03276 -0.04332 -0.01240 0.08356 -0.09280 23 1PY -0.00476 0.03388 0.00083 -0.14585 -0.12284 24 1PZ 0.01558 -0.03355 -0.03550 0.04769 -0.14529 25 7 H 1S 0.03802 -0.06616 -0.08092 0.04630 -0.16394 26 8 H 1S 0.02128 -0.07640 -0.06391 0.15245 -0.05342 27 9 H 1S 0.01459 -0.07393 -0.05593 0.12691 0.07713 28 10 H 1S 0.01561 -0.08454 -0.06547 0.01205 0.17546 29 11 C 1S 0.02195 -0.11363 -0.14518 -0.35838 0.28359 30 1PX 0.01488 -0.04888 -0.05108 -0.08201 0.05496 31 1PY -0.00547 0.02988 0.02713 0.01835 -0.08613 32 1PZ 0.01019 -0.04161 -0.05016 -0.07977 0.02725 33 12 C 1S 0.03600 -0.09721 -0.15279 -0.30520 -0.34310 34 1PX 0.00984 -0.00666 -0.01026 0.00996 -0.04862 35 1PY -0.02474 0.06163 0.07847 0.09049 0.10684 36 1PZ -0.00657 0.01364 0.01724 0.04910 -0.01333 37 13 H 1S 0.01265 -0.03034 -0.05189 -0.10030 -0.15007 38 14 H 1S 0.01051 -0.03395 -0.05540 -0.13854 -0.10778 39 15 H 1S 0.00608 -0.03819 -0.04805 -0.12461 0.13172 40 16 H 1S 0.00757 -0.03790 -0.05392 -0.15443 0.07986 41 17 S 1S 0.62145 0.06715 0.09678 0.00468 -0.00960 42 1PX -0.08411 0.19243 -0.15141 0.01890 0.02837 43 1PY 0.12845 0.29028 -0.26316 0.01608 0.02400 44 1PZ -0.14155 0.02152 -0.15803 0.04382 -0.03682 45 1D 0 -0.03857 -0.02464 0.01447 -0.00219 -0.00828 46 1D+1 0.02845 -0.01742 0.03887 -0.00758 0.00192 47 1D-1 0.02458 -0.02260 0.03903 -0.00684 -0.00442 48 1D+2 -0.04599 -0.04198 0.02154 -0.00378 -0.00568 49 1D-2 0.07453 0.00920 0.01885 0.00026 0.00615 50 18 O 1S 0.46087 0.46557 -0.31957 0.04270 0.07803 51 1PX -0.10162 -0.03712 0.01978 0.00064 0.00244 52 1PY -0.24343 -0.15424 0.07344 -0.01101 -0.01701 53 1PZ 0.00306 0.01558 -0.03281 0.00799 -0.00982 54 19 O 1S 0.40286 -0.34156 0.52930 -0.07243 0.02007 55 1PX 0.12326 -0.01237 0.13645 -0.01997 -0.04609 56 1PY 0.15725 -0.03018 0.09689 -0.02856 -0.01406 57 1PZ 0.12460 -0.09146 0.08157 0.01001 0.00249 6 7 8 9 10 O O O O O Eigenvalues -- -0.90096 -0.84468 -0.77010 -0.74239 -0.71748 1 1 C 1S -0.14285 -0.14101 -0.22341 -0.00260 -0.19986 2 1PX 0.02957 -0.10597 0.16056 0.08075 -0.12362 3 1PY -0.16962 0.25169 0.13242 -0.00129 0.08104 4 1PZ -0.02282 -0.00142 0.23019 0.03470 -0.11221 5 2 C 1S 0.27189 -0.23781 0.27569 0.03159 -0.13657 6 1PX 0.05702 0.04502 0.12852 0.04381 0.10294 7 1PY -0.16472 -0.12126 0.05851 0.10136 -0.23565 8 1PZ 0.06780 0.06629 0.15987 -0.07205 0.08012 9 3 C 1S 0.28599 0.27987 -0.07191 -0.13741 0.20514 10 1PX 0.08615 -0.01829 0.08615 -0.01624 0.10995 11 1PY 0.14273 -0.23854 0.18983 -0.00249 0.00761 12 1PZ 0.10059 -0.01761 0.09117 -0.08299 0.12969 13 4 C 1S -0.27161 0.30581 -0.09529 0.11429 -0.23465 14 1PX 0.09713 0.10234 -0.09176 -0.04125 0.02745 15 1PY 0.01863 -0.09114 -0.00412 -0.05237 0.13009 16 1PZ 0.18645 0.16363 -0.19354 -0.06371 0.06581 17 5 C 1S -0.31845 -0.19130 0.26395 -0.00023 0.13895 18 1PX -0.05769 0.04498 -0.04878 -0.01383 -0.11231 19 1PY 0.14150 -0.14282 -0.12737 -0.10825 0.21513 20 1PZ -0.07137 0.05846 -0.15534 0.07356 -0.10832 21 6 C 1S 0.12778 -0.15392 -0.23088 -0.08926 0.18697 22 1PX -0.14030 -0.16057 -0.12368 -0.03780 0.03021 23 1PY 0.11013 0.15876 -0.17696 0.02794 -0.18188 24 1PZ -0.11612 -0.09602 -0.21919 -0.01720 -0.05433 25 7 H 1S 0.11630 -0.10092 0.24820 0.03221 -0.06890 26 8 H 1S 0.14913 0.18583 -0.02843 -0.10263 0.18105 27 9 H 1S -0.13110 0.19190 -0.04262 0.08190 -0.18637 28 10 H 1S -0.13596 -0.08076 0.24316 -0.00725 0.07646 29 11 C 1S 0.36945 0.26968 0.17487 0.10473 -0.22927 30 1PX 0.01940 -0.05552 -0.11271 -0.05962 0.14041 31 1PY -0.01523 0.07706 -0.03851 0.03401 -0.13846 32 1PZ 0.01425 -0.02470 -0.14384 -0.04694 0.09212 33 12 C 1S -0.32455 0.31752 0.18206 -0.03791 0.24244 34 1PX -0.01494 -0.04945 0.05353 0.02901 -0.07182 35 1PY 0.03492 0.08046 0.13432 -0.00951 0.20954 36 1PZ -0.00061 -0.01830 0.11146 0.00994 -0.00140 37 13 H 1S -0.14329 0.14865 0.18696 -0.00920 0.15955 38 14 H 1S -0.12710 0.20240 0.08381 -0.03103 0.20470 39 15 H 1S 0.16306 0.12759 0.18579 0.07637 -0.14954 40 16 H 1S 0.15397 0.18162 0.08137 0.07556 -0.19844 41 17 S 1S 0.03456 -0.00859 -0.03878 0.48653 0.17772 42 1PX -0.00681 0.04204 0.00318 0.00035 0.02028 43 1PY -0.01688 -0.02031 0.00653 -0.04942 -0.01619 44 1PZ 0.02705 -0.05500 0.03684 0.06553 -0.00102 45 1D 0 0.00677 -0.00058 0.00059 0.00722 0.00061 46 1D+1 -0.00090 0.00673 -0.00316 -0.00405 0.00158 47 1D-1 0.00172 0.00488 -0.00129 0.00256 -0.00524 48 1D+2 0.00238 -0.00847 -0.00192 0.00801 0.00380 49 1D-2 -0.00178 0.00754 0.00023 -0.01045 -0.00027 50 18 O 1S -0.04158 0.03297 0.04429 -0.47745 -0.16516 51 1PX 0.00047 0.01514 0.00610 -0.08051 -0.02152 52 1PY -0.00295 -0.00420 0.01896 -0.23378 -0.10242 53 1PZ 0.00633 -0.01579 0.01562 0.04011 0.00064 54 19 O 1S -0.03856 0.03895 0.09230 -0.47736 -0.17074 55 1PX 0.04652 0.06862 -0.06514 0.18849 0.03383 56 1PY 0.02738 -0.00649 -0.05400 0.14454 0.07347 57 1PZ -0.00584 -0.02048 -0.01985 0.16889 0.05695 11 12 13 14 15 O O O O O Eigenvalues -- -0.63226 -0.60643 -0.59786 -0.58212 -0.54338 1 1 C 1S -0.10715 -0.02260 -0.20692 0.04958 0.00810 2 1PX 0.01293 -0.21332 0.01535 -0.14711 0.01973 3 1PY -0.14447 0.01641 -0.14487 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52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.56758 52 1PY 0.00000 1.48190 53 1PZ 0.00000 0.00000 1.68104 54 19 O 1S 0.00000 0.00000 0.00000 1.88490 55 1PX 0.00000 0.00000 0.00000 0.00000 1.52018 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.55923 57 1PZ 0.00000 1.64221 Gross orbital populations: 1 1 1 C 1S 1.08596 2 1PX 0.95491 3 1PY 0.95158 4 1PZ 0.95384 5 2 C 1S 1.11881 6 1PX 1.07598 7 1PY 1.01688 8 1PZ 1.09071 9 3 C 1S 1.10885 10 1PX 0.95694 11 1PY 0.98391 12 1PZ 0.98374 13 4 C 1S 1.10343 14 1PX 1.10256 15 1PY 1.07934 16 1PZ 1.01395 17 5 C 1S 1.12347 18 1PX 0.85871 19 1PY 0.96402 20 1PZ 0.99504 21 6 C 1S 1.09717 22 1PX 0.97075 23 1PY 0.96416 24 1PZ 0.96586 25 7 H 1S 0.83471 26 8 H 1S 0.86132 27 9 H 1S 0.83751 28 10 H 1S 0.85409 29 11 C 1S 1.12357 30 1PX 1.03151 31 1PY 1.12550 32 1PZ 1.05108 33 12 C 1S 1.12283 34 1PX 1.09091 35 1PY 1.03428 36 1PZ 1.10181 37 13 H 1S 0.83961 38 14 H 1S 0.84054 39 15 H 1S 0.84255 40 16 H 1S 0.84025 41 17 S 1S 1.88842 42 1PX 0.79106 43 1PY 0.80085 44 1PZ 0.86611 45 1D 0 0.06726 46 1D+1 0.04247 47 1D-1 0.09329 48 1D+2 0.10603 49 1D-2 0.18127 50 18 O 1S 1.87360 51 1PX 1.56758 52 1PY 1.48190 53 1PZ 1.68104 54 19 O 1S 1.88490 55 1PX 1.52018 56 1PY 1.55923 57 1PZ 1.64221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946288 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.302384 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.033438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.299271 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.941238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.997939 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.834711 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861316 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854089 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.331654 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.349829 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839612 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840542 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842549 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840255 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.836754 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.604113 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 H 0.000000 11 C 0.000000 12 C 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 6.606509 Mulliken charges: 1 1 C 0.053712 2 C -0.302384 3 C -0.033438 4 C -0.299271 5 C 0.058762 6 C 0.002061 7 H 0.165289 8 H 0.138684 9 H 0.162491 10 H 0.145911 11 C -0.331654 12 C -0.349829 13 H 0.160388 14 H 0.159458 15 H 0.157451 16 H 0.159745 17 S 1.163246 18 O -0.604113 19 O -0.606509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053712 2 C -0.137094 3 C 0.105245 4 C -0.136781 5 C 0.204673 6 C 0.002061 11 C -0.014458 12 C -0.029983 17 S 1.163246 18 O -0.604113 19 O -0.606509 APT charges: 1 1 C 0.053712 2 C -0.302384 3 C -0.033438 4 C -0.299271 5 C 0.058762 6 C 0.002061 7 H 0.165289 8 H 0.138684 9 H 0.162491 10 H 0.145911 11 C -0.331654 12 C -0.349829 13 H 0.160388 14 H 0.159458 15 H 0.157451 16 H 0.159745 17 S 1.163246 18 O -0.604113 19 O -0.606509 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053712 2 C -0.137094 3 C 0.105245 4 C -0.136781 5 C 0.204673 6 C 0.002061 11 C -0.014458 12 C -0.029983 17 S 1.163246 18 O -0.604113 19 O -0.606509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5611 Y= -0.8968 Z= 1.5250 Tot= 1.8560 N-N= 3.484707302956D+02 E-N=-6.252800728864D+02 KE=-3.454303200663D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172625 -0.922377 2 O -1.107958 -1.004690 3 O -1.079908 -0.966127 4 O -1.014349 -1.024031 5 O -0.990691 -1.005456 6 O -0.900956 -0.912000 7 O -0.844685 -0.860786 8 O -0.770101 -0.776598 9 O -0.742395 -0.630328 10 O -0.717476 -0.717938 11 O -0.632260 -0.629490 12 O -0.606427 -0.580856 13 O -0.597858 -0.613487 14 O -0.582120 -0.482295 15 O -0.543381 -0.393033 16 O -0.538541 -0.439983 17 O -0.526529 -0.518442 18 O -0.522178 -0.454983 19 O -0.509468 -0.530434 20 O -0.489880 -0.485769 21 O -0.473403 -0.394957 22 O -0.452708 -0.440126 23 O -0.440927 -0.375584 24 O -0.433400 -0.347052 25 O -0.426966 -0.389310 26 O -0.401801 -0.394708 27 O -0.373935 -0.362624 28 O -0.346857 -0.272860 29 O -0.311780 -0.345191 30 V -0.030965 -0.286293 31 V -0.012354 -0.171761 32 V 0.023023 -0.103518 33 V 0.029872 -0.276390 34 V 0.043368 -0.253159 35 V 0.087164 -0.230088 36 V 0.106245 -0.042873 37 V 0.136758 -0.221209 38 V 0.138617 -0.223404 39 V 0.152589 -0.240574 40 V 0.165622 -0.188538 41 V 0.178821 -0.210422 42 V 0.191014 -0.241682 43 V 0.197000 -0.217259 44 V 0.207798 -0.197903 45 V 0.212489 -0.242321 46 V 0.213757 -0.221598 47 V 0.216005 -0.231777 48 V 0.219852 -0.231361 49 V 0.224028 -0.241131 50 V 0.226925 -0.236775 51 V 0.227699 -0.241545 52 V 0.237952 -0.249900 53 V 0.288104 -0.064213 54 V 0.297433 -0.127099 55 V 0.302241 -0.102871 56 V 0.310156 -0.108222 57 V 0.338708 -0.047405 Total kinetic energy from orbitals=-3.454303200663D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.943 17.489 120.912 24.298 4.891 70.463 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 -0.000011198 0.000027075 0.000006930 2 6 -0.003987082 0.000119415 0.005534132 3 6 -0.000010237 -0.000065683 0.000020296 4 6 0.000004926 -0.000031910 -0.000002338 5 6 -0.009114970 -0.002658470 0.003658247 6 6 -0.000009872 -0.000004179 -0.000018585 7 1 0.000016858 0.000024460 0.000010123 8 1 0.000000592 -0.000006427 -0.000006527 9 1 -0.000001824 0.000013732 0.000005216 10 1 0.000006391 -0.000001636 -0.000023088 11 6 -0.000007196 0.000012853 0.000003229 12 6 -0.000025114 -0.000001385 0.000016052 13 1 0.000010144 0.000003012 -0.000001464 14 1 0.000005975 0.000000192 -0.000006050 15 1 -0.000000197 -0.000002748 -0.000001398 16 1 0.000007083 -0.000000389 -0.000003684 17 16 0.004018588 -0.000025764 -0.005561008 18 8 -0.000012289 -0.000047488 0.000009221 19 8 0.009109420 0.002645342 -0.003639304 ------------------------------------------------------------------- Cartesian Forces: Max 0.009114970 RMS 0.002295618 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018549032 RMS 0.003235800 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 --- -0.01824 0.00167 0.00648 0.01044 0.01184 Eigenvalues --- 0.01683 0.01816 0.01930 0.01993 0.02092 Eigenvalues --- 0.02324 0.02850 0.03413 0.03981 0.04440 Eigenvalues --- 0.04532 0.06560 0.07857 0.08089 0.08539 Eigenvalues --- 0.08596 0.10178 0.10478 0.10686 0.10807 Eigenvalues --- 0.10935 0.13693 0.14384 0.14899 0.15622 Eigenvalues --- 0.17931 0.18811 0.26032 0.26386 0.26849 Eigenvalues --- 0.26899 0.27291 0.27932 0.27990 0.28055 Eigenvalues --- 0.31815 0.36989 0.37481 0.39329 0.45971 Eigenvalues --- 0.50314 0.58102 0.61045 0.72916 0.75594 Eigenvalues --- 0.77290 Eigenvectors required to have negative eigenvalues: R12 D1 D13 D21 D27 1 0.76213 0.22231 -0.21678 0.21074 -0.18885 D3 D14 D24 D28 R19 1 0.18720 -0.18542 0.17043 -0.15816 -0.12270 RFO step: Lambda0=6.772622244D-03 Lambda=-2.31715378D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.05362265 RMS(Int)= 0.00816511 Iteration 2 RMS(Cart)= 0.01172984 RMS(Int)= 0.00077135 Iteration 3 RMS(Cart)= 0.00002549 RMS(Int)= 0.00077120 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79398 0.00053 0.00000 0.00146 0.00145 2.79543 R2 2.80988 0.00128 0.00000 0.00017 0.00014 2.81002 R3 2.53591 0.00000 0.00000 -0.00127 -0.00127 2.53465 R4 2.59024 -0.00006 0.00000 0.02683 0.02689 2.61713 R5 2.06192 0.00003 0.00000 -0.00162 -0.00162 2.06029 R6 2.70189 0.00092 0.00000 -0.03398 -0.03396 2.66793 R7 2.06024 0.00000 0.00000 0.00052 0.00052 2.06076 R8 2.59418 0.00108 0.00000 0.03418 0.03415 2.62833 R9 2.05118 -0.00001 0.00000 -0.00193 -0.00193 2.04925 R10 2.80411 0.00068 0.00000 0.00885 0.00884 2.81295 R11 2.06178 0.00002 0.00000 0.00010 0.00010 2.06188 R12 3.84397 0.01572 0.00000 -0.27024 -0.27024 3.57373 R13 2.53402 0.00001 0.00000 -0.00194 -0.00194 2.53208 R14 2.04183 0.00000 0.00000 0.00020 0.00020 2.04204 R15 2.04271 0.00000 0.00000 0.00117 0.00117 2.04388 R16 2.04131 0.00001 0.00000 -0.00045 -0.00045 2.04086 R17 2.04101 0.00000 0.00000 -0.00094 -0.00094 2.04007 R18 2.68512 -0.00005 0.00000 0.00901 0.00901 2.69413 R19 2.73538 -0.00072 0.00000 0.03861 0.03861 2.77399 A1 2.01960 0.00065 0.00000 -0.00952 -0.01113 2.00847 A2 2.11179 -0.00035 0.00000 0.00775 0.00855 2.12034 A3 2.15154 -0.00032 0.00000 0.00184 0.00264 2.15418 A4 2.10815 -0.00086 0.00000 -0.02197 -0.02522 2.08293 A5 2.02826 0.00047 0.00000 0.00167 0.00057 2.02882 A6 2.11093 0.00057 0.00000 -0.00654 -0.00750 2.10343 A7 2.09420 0.00029 0.00000 -0.00498 -0.00666 2.08754 A8 2.11368 0.00000 0.00000 -0.00993 -0.00913 2.10455 A9 2.06832 -0.00014 0.00000 0.01368 0.01449 2.08281 A10 2.07031 0.00167 0.00000 -0.01175 -0.01358 2.05673 A11 2.08147 -0.00036 0.00000 0.01900 0.01977 2.10124 A12 2.12048 -0.00106 0.00000 -0.01016 -0.00934 2.11114 A13 2.10893 -0.00245 0.00000 -0.02784 -0.03151 2.07742 A14 2.11777 0.00075 0.00000 -0.00165 -0.00253 2.11523 A15 1.64239 0.00483 0.00000 0.03825 0.03936 1.68175 A16 2.03870 0.00124 0.00000 0.00963 0.00845 2.04715 A17 1.57541 0.00397 0.00000 0.06863 0.06953 1.64494 A18 1.66928 -0.00668 0.00000 -0.00892 -0.00938 1.65991 A19 2.01969 0.00095 0.00000 -0.00882 -0.01043 2.00926 A20 2.15932 -0.00054 0.00000 0.00709 0.00789 2.16721 A21 2.10406 -0.00043 0.00000 0.00176 0.00257 2.10663 A22 2.15380 0.00000 0.00000 0.00195 0.00195 2.15575 A23 2.15640 0.00000 0.00000 -0.00254 -0.00254 2.15386 A24 1.97298 0.00000 0.00000 0.00060 0.00060 1.97357 A25 2.15317 0.00000 0.00000 -0.00128 -0.00128 2.15189 A26 2.15803 0.00000 0.00000 0.00071 0.00071 2.15873 A27 1.97196 0.00000 0.00000 0.00056 0.00056 1.97253 A28 2.32030 0.00002 0.00000 -0.03597 -0.03597 2.28433 A29 2.08330 0.01855 0.00000 0.02872 0.02872 2.11203 D1 -0.38129 0.00156 0.00000 -0.11586 -0.11546 -0.49675 D2 3.04214 0.00077 0.00000 -0.01200 -0.01185 3.03030 D3 2.73693 0.00035 0.00000 -0.11260 -0.11236 2.62456 D4 -0.12283 -0.00044 0.00000 -0.00874 -0.00875 -0.13158 D5 -0.02161 -0.00130 0.00000 0.00914 0.00905 -0.01257 D6 3.10360 -0.00263 0.00000 0.01144 0.01121 3.11481 D7 -3.13924 -0.00006 0.00000 0.00571 0.00580 -3.13343 D8 -0.01402 -0.00139 0.00000 0.00802 0.00797 -0.00606 D9 0.02701 0.00065 0.00000 -0.00384 -0.00375 0.02327 D10 -3.12297 0.00064 0.00000 -0.00507 -0.00498 -3.12795 D11 -3.13977 -0.00064 0.00000 -0.00047 -0.00057 -3.14034 D12 -0.00657 -0.00065 0.00000 -0.00170 -0.00180 -0.00837 D13 0.40301 -0.00139 0.00000 0.10591 0.10549 0.50850 D14 -2.86720 0.00000 0.00000 0.09562 0.09525 -2.77195 D15 -3.03380 -0.00059 0.00000 -0.00173 -0.00151 -3.03531 D16 -0.02082 0.00079 0.00000 -0.01202 -0.01174 -0.03256 D17 0.01063 0.00089 0.00000 0.02052 0.02055 0.03117 D18 2.99634 0.00263 0.00000 -0.00109 -0.00131 2.99502 D19 -3.00567 -0.00046 0.00000 0.03223 0.03236 -2.97331 D20 -0.01996 0.00127 0.00000 0.01062 0.01050 -0.00946 D21 -0.43104 -0.00020 0.00000 -0.13003 -0.12930 -0.56034 D22 2.91854 0.00236 0.00000 -0.01643 -0.01668 2.90185 D23 1.18797 0.00710 0.00000 -0.02962 -0.02991 1.15806 D24 2.87007 -0.00205 0.00000 -0.11062 -0.11002 2.76006 D25 -0.06354 0.00051 0.00000 0.00299 0.00260 -0.06094 D26 -1.79410 0.00525 0.00000 -0.01021 -0.01063 -1.80473 D27 0.42459 0.00028 0.00000 0.11157 0.11070 0.53529 D28 -2.70118 0.00156 0.00000 0.10929 0.10856 -2.59262 D29 -2.91591 -0.00220 0.00000 0.00187 0.00141 -2.91450 D30 0.24150 -0.00092 0.00000 -0.00041 -0.00073 0.24077 D31 -1.23237 -0.00759 0.00000 0.02739 0.02786 -1.20451 D32 1.92504 -0.00631 0.00000 0.02511 0.02572 1.95076 D33 -1.09174 0.00035 0.00000 -0.05171 -0.05235 -1.14409 D34 1.01911 -0.00154 0.00000 -0.07187 -0.07129 0.94782 D35 3.06080 -0.00021 0.00000 -0.05490 -0.05484 3.00595 D36 3.13393 0.00069 0.00000 -0.00025 -0.00017 3.13375 D37 -0.00514 0.00069 0.00000 -0.00199 -0.00191 -0.00705 D38 -0.02480 -0.00069 0.00000 0.00207 0.00199 -0.02281 D39 3.11932 -0.00068 0.00000 0.00033 0.00026 3.11957 D40 -1.92615 0.00000 0.00000 0.10961 0.10961 -1.81654 Item Value Threshold Converged? Maximum Force 0.018549 0.000450 NO RMS Force 0.003236 0.000300 NO Maximum Displacement 0.179352 0.001800 NO RMS Displacement 0.055848 0.001200 NO Predicted change in Energy= 2.762071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710715 0.846403 0.687500 2 6 0 0.276995 0.053770 1.451981 3 6 0 0.101763 -1.314708 1.572742 4 6 0 -0.565946 -2.025201 0.551682 5 6 0 -0.991187 -1.312426 -0.564377 6 6 0 -1.406224 0.107549 -0.399483 7 1 0 0.874858 0.601800 2.180603 8 1 0 0.583849 -1.866661 2.380297 9 1 0 -0.592208 -3.109220 0.564587 10 1 0 -1.308384 -1.823930 -1.474456 11 6 0 -2.353885 0.638778 -1.183782 12 6 0 -0.961839 2.129528 0.986754 13 1 0 -0.454589 2.664442 1.776004 14 1 0 -1.683046 2.736903 0.461013 15 1 0 -2.847667 0.093881 -1.975593 16 1 0 -2.702610 1.658222 -1.089287 17 16 0 1.626669 0.000541 -0.443689 18 8 0 1.983730 1.366323 -0.642914 19 8 0 0.734213 -0.880363 -1.206808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479280 0.000000 3 C 2.472686 1.384926 0.000000 4 C 2.878457 2.417273 1.411808 0.000000 5 C 2.511254 2.745992 2.400380 1.390851 0.000000 6 C 1.487000 2.502806 2.861209 2.481815 1.488548 7 H 2.191628 1.090261 2.154106 3.410343 3.831619 8 H 3.449952 2.154990 1.090506 2.165871 3.385117 9 H 3.959306 3.398159 2.172153 1.084414 2.159216 10 H 3.487397 3.821415 3.396062 2.167247 1.091098 11 C 2.498962 3.769750 4.176690 3.647649 2.459229 12 C 1.341278 2.461690 3.652039 4.196164 3.775435 13 H 2.134411 2.730534 4.022993 4.848104 4.645513 14 H 2.137923 3.467417 4.564760 4.892215 4.234047 15 H 3.496414 4.638252 4.824308 4.010471 2.723187 16 H 2.789922 4.232063 4.877419 4.563520 3.468320 17 S 2.731014 2.327663 2.849774 3.146738 2.931146 18 O 3.049648 3.004051 3.954600 4.407987 4.003997 19 O 2.942438 2.854963 2.883496 2.468473 1.891138 6 7 8 9 10 6 C 0.000000 7 H 3.479148 0.000000 8 H 3.947793 2.493564 0.000000 9 H 3.455381 4.305283 2.494768 0.000000 10 H 2.212634 4.900018 4.294355 2.514473 0.000000 11 C 1.339922 4.663180 5.254537 4.495308 2.691188 12 C 2.491491 2.670709 4.505622 5.268713 4.669848 13 H 3.489420 2.487091 4.687687 5.900987 5.607133 14 H 2.780393 3.749471 5.478618 5.947925 4.968663 15 H 2.135899 5.602602 5.881565 4.668990 2.509687 16 H 2.135657 4.960493 5.938318 5.469698 3.770624 17 S 3.035103 2.795289 3.542430 3.951031 3.606344 18 O 3.624301 3.128313 4.642376 5.303207 4.659098 19 O 2.491830 3.700155 3.723266 3.140866 2.265868 11 12 13 14 15 11 C 0.000000 12 C 2.978482 0.000000 13 H 4.058445 1.079977 0.000000 14 H 2.749092 1.079559 1.800988 0.000000 15 H 1.080600 4.059028 5.138977 3.778750 0.000000 16 H 1.081575 2.749975 3.778355 2.146274 1.803813 17 S 4.098768 3.644054 4.044136 4.388665 4.730236 18 O 4.431339 3.451764 3.671740 4.067233 5.170836 19 O 3.441609 4.092402 4.782892 4.659333 3.790785 16 17 18 19 16 H 0.000000 17 S 4.680531 0.000000 18 O 4.716592 1.425673 0.000000 19 O 4.274340 1.467931 2.631895 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 -0.783912 0.794942 0.679911 2 6 0 0.258252 0.091215 1.458969 3 6 0 0.194371 -1.286119 1.588932 4 6 0 -0.403663 -2.056085 0.567800 5 6 0 -0.875521 -1.388426 -0.557388 6 6 0 -1.406731 -0.006030 -0.407154 7 1 0 0.802630 0.691476 2.188357 8 1 0 0.712557 -1.791038 2.404863 9 1 0 -0.341344 -3.138500 0.588960 10 1 0 -1.141511 -1.930613 -1.466111 11 6 0 -2.387433 0.440312 -1.203642 12 6 0 -1.141806 2.055314 0.966966 13 1 0 -0.687216 2.635521 1.756306 14 1 0 -1.905410 2.597906 0.430355 15 1 0 -2.827760 -0.148760 -1.995351 16 1 0 -2.819171 1.428455 -1.120103 17 16 0 1.625038 0.135123 -0.424641 18 8 0 1.871069 1.524089 -0.631490 19 8 0 0.814590 -0.821233 -1.188434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945708 1.1036302 0.9390436 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 349.7841700338 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_exo\aoz15_ex_3_extra_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999145 0.006946 0.002432 -0.040695 Ang= 4.74 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) = 0.964227311761E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-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 -0.000332780 0.000304858 -0.000086086 2 6 0.001028976 0.003904507 -0.000372445 3 6 -0.000827390 -0.004866778 -0.001850267 4 6 0.003562805 -0.001860815 0.004935513 5 6 -0.000748103 0.002454118 -0.002978916 6 6 -0.000766086 0.001019085 -0.000686743 7 1 0.000020920 0.000050562 0.000133605 8 1 -0.000315427 -0.000017807 0.000082862 9 1 -0.000243509 -0.000012586 0.000335374 10 1 -0.000784775 -0.000412936 -0.000198187 11 6 0.000148874 -0.000033679 0.000176284 12 6 0.000026343 -0.000084119 -0.000166095 13 1 -0.000015603 -0.000022160 -0.000003790 14 1 0.000056189 0.000012566 -0.000033175 15 1 -0.000001290 -0.000001103 0.000011080 16 1 0.000034693 0.000013746 -0.000021242 17 16 0.001671137 0.001775569 0.003923929 18 8 0.000095897 0.000461531 0.000121157 19 8 -0.002610871 -0.002684559 -0.003322857 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935513 RMS 0.001624281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005418880 RMS 0.001134539 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 --- -0.04104 0.00172 0.00757 0.01064 0.01269 Eigenvalues --- 0.01688 0.01816 0.01930 0.01992 0.02109 Eigenvalues --- 0.02329 0.02847 0.03412 0.04065 0.04439 Eigenvalues --- 0.04542 0.06552 0.07847 0.08114 0.08539 Eigenvalues --- 0.08596 0.10163 0.10451 0.10684 0.10803 Eigenvalues --- 0.10914 0.13656 0.14382 0.14898 0.15606 Eigenvalues --- 0.17926 0.18784 0.26032 0.26387 0.26849 Eigenvalues --- 0.26899 0.27288 0.27932 0.27985 0.28055 Eigenvalues --- 0.31782 0.36947 0.37444 0.39325 0.45962 Eigenvalues --- 0.50315 0.58035 0.60991 0.72919 0.75594 Eigenvalues --- 0.77290 Eigenvectors required to have negative eigenvalues: R12 D1 D13 D21 D14 1 0.76334 0.21335 -0.20619 0.19288 -0.18314 D3 D27 D24 R19 D28 1 0.17663 -0.16969 0.16537 -0.15515 -0.14280 RFO step: Lambda0=2.086533684D-04 Lambda=-4.22400958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01670612 RMS(Int)= 0.00025479 Iteration 2 RMS(Cart)= 0.00042802 RMS(Int)= 0.00002512 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79543 0.00059 0.00000 0.00025 0.00025 2.79569 R2 2.81002 0.00001 0.00000 0.00010 0.00009 2.81012 R3 2.53465 -0.00015 0.00000 0.00011 0.00011 2.53475 R4 2.61713 0.00418 0.00000 0.00335 0.00336 2.62049 R5 2.06029 0.00013 0.00000 0.00031 0.00031 2.06061 R6 2.66793 -0.00220 0.00000 -0.00255 -0.00255 2.66538 R7 2.06076 -0.00007 0.00000 -0.00014 -0.00014 2.06062 R8 2.62833 0.00471 0.00000 0.00279 0.00279 2.63111 R9 2.04925 0.00002 0.00000 -0.00011 -0.00011 2.04913 R10 2.81295 0.00091 0.00000 -0.00128 -0.00128 2.81166 R11 2.06188 0.00059 0.00000 0.00141 0.00141 2.06329 R12 3.57373 -0.00112 0.00000 0.05535 0.05535 3.62908 R13 2.53208 -0.00023 0.00000 0.00000 0.00000 2.53208 R14 2.04204 -0.00001 0.00000 0.00000 0.00000 2.04204 R15 2.04388 0.00000 0.00000 -0.00007 -0.00007 2.04382 R16 2.04086 -0.00002 0.00000 0.00012 0.00012 2.04098 R17 2.04007 -0.00001 0.00000 0.00008 0.00008 2.04015 R18 2.69413 0.00045 0.00000 0.00104 0.00104 2.69517 R19 2.77399 0.00452 0.00000 0.00473 0.00473 2.77872 A1 2.00847 0.00015 0.00000 0.00300 0.00294 2.01140 A2 2.12034 0.00005 0.00000 -0.00158 -0.00155 2.11880 A3 2.15418 -0.00019 0.00000 -0.00139 -0.00135 2.15283 A4 2.08293 0.00023 0.00000 0.00461 0.00453 2.08746 A5 2.02882 -0.00009 0.00000 0.00027 0.00027 2.02910 A6 2.10343 -0.00011 0.00000 -0.00061 -0.00060 2.10282 A7 2.08754 0.00019 0.00000 0.00222 0.00215 2.08969 A8 2.10455 0.00000 0.00000 -0.00144 -0.00143 2.10312 A9 2.08281 -0.00016 0.00000 0.00050 0.00051 2.08332 A10 2.05673 -0.00082 0.00000 0.00161 0.00150 2.05823 A11 2.10124 0.00018 0.00000 0.00033 0.00031 2.10155 A12 2.11114 0.00065 0.00000 0.00089 0.00087 2.11201 A13 2.07742 0.00067 0.00000 0.00806 0.00798 2.08540 A14 2.11523 0.00004 0.00000 -0.00343 -0.00341 2.11182 A15 1.68175 -0.00158 0.00000 -0.00571 -0.00565 1.67610 A16 2.04715 -0.00059 0.00000 -0.00208 -0.00205 2.04510 A17 1.64494 -0.00025 0.00000 -0.01255 -0.01252 1.63242 A18 1.65991 0.00148 0.00000 0.00992 0.00990 1.66981 A19 2.00926 -0.00016 0.00000 0.00066 0.00058 2.00985 A20 2.16721 -0.00002 0.00000 -0.00085 -0.00082 2.16639 A21 2.10663 0.00018 0.00000 0.00018 0.00021 2.10684 A22 2.15575 0.00000 0.00000 -0.00012 -0.00012 2.15563 A23 2.15386 -0.00001 0.00000 0.00011 0.00011 2.15397 A24 1.97357 0.00001 0.00000 0.00001 0.00001 1.97358 A25 2.15189 -0.00001 0.00000 0.00001 0.00001 2.15191 A26 2.15873 0.00001 0.00000 0.00003 0.00003 2.15877 A27 1.97253 0.00000 0.00000 -0.00006 -0.00006 1.97247 A28 2.28433 0.00037 0.00000 -0.00264 -0.00264 2.28169 A29 2.11203 -0.00542 0.00000 -0.01679 -0.01679 2.09523 D1 -0.49675 -0.00003 0.00000 0.02065 0.02065 -0.47609 D2 3.03030 -0.00009 0.00000 0.00927 0.00927 3.03957 D3 2.62456 0.00022 0.00000 0.02257 0.02257 2.64714 D4 -0.13158 0.00016 0.00000 0.01119 0.01119 -0.12039 D5 -0.01257 0.00032 0.00000 -0.00230 -0.00230 -0.01487 D6 3.11481 0.00049 0.00000 -0.00399 -0.00399 3.11082 D7 -3.13343 0.00006 0.00000 -0.00426 -0.00426 -3.13769 D8 -0.00606 0.00023 0.00000 -0.00595 -0.00595 -0.01201 D9 0.02327 -0.00015 0.00000 -0.00158 -0.00158 0.02169 D10 -3.12795 -0.00019 0.00000 -0.00275 -0.00274 -3.13069 D11 -3.14034 0.00013 0.00000 0.00055 0.00055 -3.13979 D12 -0.00837 0.00008 0.00000 -0.00061 -0.00061 -0.00898 D13 0.50850 -0.00019 0.00000 -0.01695 -0.01695 0.49154 D14 -2.77195 0.00001 0.00000 -0.00628 -0.00628 -2.77822 D15 -3.03531 -0.00012 0.00000 -0.00481 -0.00482 -3.04012 D16 -0.03256 0.00008 0.00000 0.00586 0.00586 -0.02671 D17 0.03117 -0.00009 0.00000 -0.00684 -0.00682 0.02435 D18 2.99502 0.00005 0.00000 0.01096 0.01098 3.00600 D19 -2.97331 -0.00030 0.00000 -0.01722 -0.01722 -2.99053 D20 -0.00946 -0.00016 0.00000 0.00058 0.00058 -0.00888 D21 -0.56034 0.00030 0.00000 0.02448 0.02451 -0.53583 D22 2.90185 0.00000 0.00000 0.01562 0.01563 2.91748 D23 1.15806 -0.00076 0.00000 0.00819 0.00819 1.16625 D24 2.76006 0.00022 0.00000 0.00663 0.00665 2.76671 D25 -0.06094 -0.00008 0.00000 -0.00223 -0.00223 -0.06316 D26 -1.80473 -0.00084 0.00000 -0.00966 -0.00967 -1.81440 D27 0.53529 -0.00030 0.00000 -0.01932 -0.01935 0.51594 D28 -2.59262 -0.00046 0.00000 -0.01768 -0.01771 -2.61033 D29 -2.91450 0.00009 0.00000 -0.01114 -0.01115 -2.92565 D30 0.24077 -0.00007 0.00000 -0.00950 -0.00951 0.23127 D31 -1.20451 0.00155 0.00000 -0.00687 -0.00684 -1.21135 D32 1.95076 0.00139 0.00000 -0.00523 -0.00520 1.94556 D33 -1.14409 0.00066 0.00000 0.03332 0.03330 -1.11079 D34 0.94782 0.00106 0.00000 0.03852 0.03855 0.98638 D35 3.00595 0.00062 0.00000 0.03596 0.03595 3.04190 D36 3.13375 -0.00008 0.00000 0.00058 0.00058 3.13434 D37 -0.00705 -0.00005 0.00000 0.00216 0.00216 -0.00489 D38 -0.02281 0.00009 0.00000 -0.00120 -0.00120 -0.02401 D39 3.11957 0.00012 0.00000 0.00038 0.00038 3.11995 D40 -1.81654 0.00026 0.00000 -0.02590 -0.02590 -1.84244 Item Value Threshold Converged? Maximum Force 0.005419 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.090917 0.001800 NO RMS Displacement 0.016702 0.001200 NO Predicted change in Energy=-1.079062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714084 0.846185 0.684431 2 6 0 0.271504 0.055592 1.454006 3 6 0 0.110906 -1.317201 1.566232 4 6 0 -0.554860 -2.029217 0.546830 5 6 0 -1.004086 -1.315144 -0.560811 6 6 0 -1.413855 0.106000 -0.398972 7 1 0 0.864817 0.604757 2.185735 8 1 0 0.596311 -1.867065 2.373126 9 1 0 -0.577637 -3.113258 0.559425 10 1 0 -1.335143 -1.829701 -1.465110 11 6 0 -2.362642 0.638006 -1.181379 12 6 0 -0.958729 2.132442 0.975755 13 1 0 -0.448811 2.669677 1.761791 14 1 0 -1.676082 2.740560 0.445532 15 1 0 -2.860300 0.092589 -1.970403 16 1 0 -2.707483 1.658925 -1.088983 17 16 0 1.632330 -0.007185 -0.431473 18 8 0 2.003281 1.360233 -0.594803 19 8 0 0.738342 -0.860565 -1.228156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479414 0.000000 3 C 2.477584 1.386703 0.000000 4 C 2.883093 2.419147 1.410458 0.000000 5 C 2.511189 2.750551 2.401567 1.392326 0.000000 6 C 1.487050 2.505295 2.865733 2.488285 1.487869 7 H 2.192061 1.090427 2.155478 3.411644 3.836969 8 H 3.454064 2.155665 1.090434 2.164912 3.387310 9 H 3.963765 3.400430 2.171077 1.084354 2.161019 10 H 3.488066 3.828430 3.397462 2.167153 1.091844 11 C 2.498465 3.771363 4.182181 3.656344 2.458774 12 C 1.341334 2.460793 3.659620 4.203152 3.774777 13 H 2.134524 2.728924 4.030722 4.854583 4.645600 14 H 2.138030 3.466867 4.573262 4.900834 4.232380 15 H 3.496040 4.640705 4.829427 4.019151 2.722901 16 H 2.789118 4.232237 4.883729 4.572970 3.467797 17 S 2.734801 2.326116 2.832260 3.135202 2.945874 18 O 3.047090 2.983079 3.926806 4.397247 4.025302 19 O 2.946273 2.872503 2.900138 2.487709 1.920429 6 7 8 9 10 6 C 0.000000 7 H 3.481640 0.000000 8 H 3.951997 2.493415 0.000000 9 H 3.461417 4.306878 2.494125 0.000000 10 H 2.211285 4.908674 4.296972 2.513977 0.000000 11 C 1.339920 4.664231 5.259780 4.504289 2.688090 12 C 2.490679 2.668931 4.512965 5.275977 4.668842 13 H 3.488932 2.483796 4.695534 5.908012 5.607394 14 H 2.779003 3.747817 5.487222 5.957075 4.965287 15 H 2.135831 5.604668 5.886820 4.678465 2.505318 16 H 2.135688 4.959473 5.944229 5.479710 3.767665 17 S 3.048461 2.795233 3.521117 3.938721 3.632612 18 O 3.645308 3.098102 4.604739 5.292023 4.698744 19 O 2.500749 3.717233 3.741985 3.162574 2.301024 11 12 13 14 15 11 C 0.000000 12 C 2.976162 0.000000 13 H 4.056190 1.080041 0.000000 14 H 2.745713 1.079602 1.801043 0.000000 15 H 1.080603 4.056701 5.136724 3.775032 0.000000 16 H 1.081540 2.746908 3.774934 2.142069 1.803792 17 S 4.115632 3.643059 4.038210 4.389172 4.749946 18 O 4.463963 3.440416 3.644301 4.065134 5.210914 19 O 3.444416 4.085996 4.776162 4.647449 3.796005 16 17 18 19 16 H 0.000000 17 S 4.694914 0.000000 18 O 4.746022 1.426224 0.000000 19 O 4.270938 1.470434 2.633088 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 -0.777489 0.804871 0.675332 2 6 0 0.272107 0.109996 1.452613 3 6 0 0.221877 -1.268810 1.591596 4 6 0 -0.390724 -2.050899 0.590372 5 6 0 -0.901439 -1.396158 -0.527240 6 6 0 -1.422097 -0.009223 -0.389115 7 1 0 0.823859 0.718504 2.169774 8 1 0 0.753933 -1.762787 2.405199 9 1 0 -0.327098 -3.132881 0.623381 10 1 0 -1.195476 -1.952646 -1.419422 11 6 0 -2.414503 0.430606 -1.174651 12 6 0 -1.122103 2.072974 0.944280 13 1 0 -0.652231 2.664006 1.716543 14 1 0 -1.888480 2.611888 0.407831 15 1 0 -2.871520 -0.167664 -1.949836 16 1 0 -2.838975 1.422483 -1.098932 17 16 0 1.623210 0.119382 -0.440862 18 8 0 1.883269 1.508565 -0.632314 19 8 0 0.795590 -0.817459 -1.215170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981714 1.0996530 0.9350274 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 349.5356183360 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_exo\aoz15_ex_3_extra_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004503 -0.005670 0.001498 Ang= 0.85 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) = 0.954493966060E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.000055524 -0.000044524 -0.000062893 2 6 -0.000052417 0.000032107 0.000129809 3 6 -0.000129847 -0.000339413 0.000169652 4 6 0.000262546 0.000020884 0.000050686 5 6 -0.000757295 0.000126149 -0.000017355 6 6 0.000230976 -0.000056791 0.000066491 7 1 -0.000005964 0.000029908 0.000045225 8 1 0.000035899 -0.000045812 -0.000018660 9 1 0.000094503 -0.000029049 -0.000062388 10 1 0.000208346 0.000043597 -0.000000111 11 6 0.000037079 0.000024157 -0.000075535 12 6 0.000057340 0.000027889 -0.000046638 13 1 0.000008059 0.000005152 -0.000001353 14 1 0.000000405 0.000005407 -0.000002179 15 1 -0.000003050 0.000000346 -0.000003536 16 1 -0.000000562 0.000004207 -0.000004668 17 16 0.000027219 0.000573012 0.000221085 18 8 0.000266434 0.000105873 -0.000210912 19 8 -0.000224145 -0.000483099 -0.000176718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757295 RMS 0.000178316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950756 RMS 0.000192872 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 --- -0.04395 0.00174 0.00899 0.01061 0.01216 Eigenvalues --- 0.01691 0.01827 0.01927 0.01983 0.02086 Eigenvalues --- 0.02336 0.02885 0.03596 0.04130 0.04439 Eigenvalues --- 0.04545 0.06627 0.07853 0.08071 0.08539 Eigenvalues --- 0.08596 0.10180 0.10458 0.10687 0.10805 Eigenvalues --- 0.10918 0.13668 0.14419 0.14898 0.15633 Eigenvalues --- 0.17928 0.19002 0.26034 0.26386 0.26849 Eigenvalues --- 0.26899 0.27288 0.27932 0.27989 0.28057 Eigenvalues --- 0.31777 0.36987 0.37451 0.39339 0.45959 Eigenvalues --- 0.50321 0.58055 0.61113 0.72952 0.75595 Eigenvalues --- 0.77298 Eigenvectors required to have negative eigenvalues: R12 D1 D13 D21 D3 1 0.75199 0.21782 -0.20697 0.20351 0.18548 D14 D27 D24 D28 R19 1 -0.18222 -0.17648 0.16760 -0.15202 -0.14889 RFO step: Lambda0=1.939334009D-06 Lambda=-2.48856688D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00552853 RMS(Int)= 0.00002820 Iteration 2 RMS(Cart)= 0.00003469 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79569 0.00017 0.00000 0.00011 0.00012 2.79580 R2 2.81012 0.00006 0.00000 -0.00006 -0.00006 2.81005 R3 2.53475 0.00001 0.00000 0.00007 0.00007 2.53483 R4 2.62049 0.00015 0.00000 0.00133 0.00133 2.62182 R5 2.06061 0.00004 0.00000 0.00001 0.00001 2.06062 R6 2.66538 -0.00014 0.00000 -0.00146 -0.00146 2.66392 R7 2.06062 0.00003 0.00000 -0.00002 -0.00002 2.06060 R8 2.63111 0.00024 0.00000 0.00149 0.00149 2.63260 R9 2.04913 0.00003 0.00000 0.00009 0.00009 2.04922 R10 2.81166 -0.00016 0.00000 -0.00015 -0.00015 2.81152 R11 2.06329 -0.00008 0.00000 -0.00018 -0.00018 2.06311 R12 3.62908 0.00017 0.00000 -0.01027 -0.01027 3.61881 R13 2.53208 0.00004 0.00000 0.00005 0.00005 2.53214 R14 2.04204 0.00000 0.00000 0.00004 0.00004 2.04209 R15 2.04382 0.00000 0.00000 0.00005 0.00005 2.04386 R16 2.04098 0.00001 0.00000 -0.00001 -0.00001 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69517 0.00019 0.00000 0.00020 0.00020 2.69537 R19 2.77872 0.00058 0.00000 0.00237 0.00237 2.78109 A1 2.01140 0.00009 0.00000 -0.00001 -0.00001 2.01139 A2 2.11880 -0.00006 0.00000 0.00021 0.00020 2.11900 A3 2.15283 -0.00004 0.00000 -0.00014 -0.00014 2.15269 A4 2.08746 0.00006 0.00000 0.00033 0.00033 2.08779 A5 2.02910 -0.00003 0.00000 -0.00025 -0.00025 2.02885 A6 2.10282 0.00000 0.00000 -0.00100 -0.00100 2.10182 A7 2.08969 -0.00021 0.00000 -0.00043 -0.00043 2.08926 A8 2.10312 0.00013 0.00000 -0.00020 -0.00020 2.10292 A9 2.08332 0.00008 0.00000 0.00057 0.00057 2.08389 A10 2.05823 0.00022 0.00000 0.00035 0.00035 2.05859 A11 2.10155 -0.00010 0.00000 0.00062 0.00062 2.10218 A12 2.11201 -0.00012 0.00000 -0.00090 -0.00090 2.11112 A13 2.08540 0.00003 0.00000 0.00068 0.00068 2.08608 A14 2.11182 -0.00019 0.00000 -0.00094 -0.00094 2.11088 A15 1.67610 0.00032 0.00000 -0.00209 -0.00209 1.67401 A16 2.04510 0.00020 0.00000 0.00083 0.00083 2.04593 A17 1.63242 -0.00020 0.00000 0.00077 0.00077 1.63319 A18 1.66981 -0.00025 0.00000 -0.00046 -0.00046 1.66935 A19 2.00985 -0.00009 0.00000 -0.00009 -0.00009 2.00976 A20 2.16639 0.00006 0.00000 0.00013 0.00013 2.16652 A21 2.10684 0.00003 0.00000 0.00000 0.00000 2.10684 A22 2.15563 0.00000 0.00000 -0.00001 -0.00001 2.15563 A23 2.15397 0.00000 0.00000 0.00002 0.00002 2.15399 A24 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 A25 2.15191 0.00000 0.00000 0.00005 0.00005 2.15195 A26 2.15877 0.00000 0.00000 0.00006 0.00006 2.15883 A27 1.97247 0.00000 0.00000 -0.00011 -0.00011 1.97236 A28 2.28169 -0.00006 0.00000 -0.00074 -0.00074 2.28096 A29 2.09523 0.00095 0.00000 0.00088 0.00088 2.09611 D1 -0.47609 0.00011 0.00000 0.00001 0.00001 -0.47608 D2 3.03957 0.00003 0.00000 0.00282 0.00282 3.04239 D3 2.64714 0.00008 0.00000 0.00313 0.00313 2.65026 D4 -0.12039 0.00000 0.00000 0.00594 0.00594 -0.11445 D5 -0.01487 -0.00010 0.00000 0.00001 0.00001 -0.01485 D6 3.11082 -0.00011 0.00000 0.00292 0.00292 3.11374 D7 -3.13769 -0.00007 0.00000 -0.00318 -0.00318 -3.14087 D8 -0.01201 -0.00008 0.00000 -0.00027 -0.00027 -0.01228 D9 0.02169 0.00002 0.00000 -0.00238 -0.00238 0.01931 D10 -3.13069 0.00001 0.00000 -0.00186 -0.00186 -3.13255 D11 -3.13979 -0.00001 0.00000 0.00100 0.00100 -3.13879 D12 -0.00898 -0.00002 0.00000 0.00151 0.00151 -0.00747 D13 0.49154 -0.00006 0.00000 0.00131 0.00131 0.49285 D14 -2.77822 -0.00013 0.00000 0.00081 0.00081 -2.77741 D15 -3.04012 0.00002 0.00000 -0.00144 -0.00144 -3.04156 D16 -0.02671 -0.00005 0.00000 -0.00194 -0.00194 -0.02864 D17 0.02435 -0.00012 0.00000 -0.00279 -0.00279 0.02156 D18 3.00600 -0.00008 0.00000 -0.00231 -0.00231 3.00369 D19 -2.99053 -0.00006 0.00000 -0.00224 -0.00224 -2.99277 D20 -0.00888 -0.00002 0.00000 -0.00176 -0.00176 -0.01064 D21 -0.53583 0.00014 0.00000 0.00285 0.00285 -0.53298 D22 2.91748 -0.00003 0.00000 0.00058 0.00059 2.91807 D23 1.16625 0.00010 0.00000 0.00265 0.00265 1.16889 D24 2.76671 0.00010 0.00000 0.00223 0.00223 2.76894 D25 -0.06316 -0.00008 0.00000 -0.00004 -0.00004 -0.06320 D26 -1.81440 0.00006 0.00000 0.00202 0.00202 -1.81238 D27 0.51594 -0.00010 0.00000 -0.00151 -0.00151 0.51443 D28 -2.61033 -0.00009 0.00000 -0.00431 -0.00431 -2.61464 D29 -2.92565 0.00001 0.00000 0.00036 0.00036 -2.92528 D30 0.23127 0.00002 0.00000 -0.00244 -0.00244 0.22883 D31 -1.21135 -0.00036 0.00000 0.00036 0.00036 -1.21099 D32 1.94556 -0.00034 0.00000 -0.00244 -0.00244 1.94312 D33 -1.11079 -0.00050 0.00000 -0.01145 -0.01145 -1.12224 D34 0.98638 -0.00046 0.00000 -0.01092 -0.01092 0.97546 D35 3.04190 -0.00032 0.00000 -0.01003 -0.01003 3.03188 D36 3.13434 0.00001 0.00000 -0.00092 -0.00092 3.13342 D37 -0.00489 0.00001 0.00000 -0.00116 -0.00116 -0.00605 D38 -0.02401 -0.00001 0.00000 0.00215 0.00215 -0.02186 D39 3.11995 0.00000 0.00000 0.00190 0.00190 3.12185 D40 -1.84244 -0.00061 0.00000 -0.00791 -0.00791 -1.85035 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.034231 0.001800 NO RMS Displacement 0.005521 0.001200 NO Predicted change in Energy=-1.148145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714709 0.845007 0.686953 2 6 0 0.270299 0.053792 1.456749 3 6 0 0.109822 -1.319785 1.568238 4 6 0 -0.553414 -2.030745 0.547519 5 6 0 -1.003876 -1.315383 -0.559777 6 6 0 -1.413722 0.105598 -0.397424 7 1 0 0.861083 0.602147 2.191138 8 1 0 0.594249 -1.869651 2.375701 9 1 0 -0.574635 -3.114892 0.557561 10 1 0 -1.333509 -1.830006 -1.464443 11 6 0 -2.359662 0.638987 -1.182380 12 6 0 -0.957087 2.132135 0.976501 13 1 0 -0.447181 2.669228 1.762632 14 1 0 -1.672745 2.741072 0.444932 15 1 0 -2.856146 0.094213 -1.972619 16 1 0 -2.703304 1.660420 -1.090905 17 16 0 1.624839 0.001105 -0.431559 18 8 0 1.998772 1.365546 -0.612917 19 8 0 0.734704 -0.863158 -1.223127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479476 0.000000 3 C 2.478475 1.387406 0.000000 4 C 2.883645 2.418779 1.409685 0.000000 5 C 2.511023 2.750371 2.401831 1.393113 0.000000 6 C 1.487016 2.505308 2.866484 2.489379 1.487790 7 H 2.191957 1.090434 2.155510 3.410924 3.836995 8 H 3.454651 2.156165 1.090422 2.164563 3.387957 9 H 3.964488 3.400443 2.170797 1.084402 2.161232 10 H 3.488139 3.828088 3.397158 2.167218 1.091749 11 C 2.498544 3.771492 4.183424 3.658217 2.458729 12 C 1.341374 2.461021 3.661174 4.204348 3.774615 13 H 2.134581 2.729258 4.032402 4.855669 4.645494 14 H 2.138100 3.467084 4.574923 4.902414 4.232216 15 H 3.496108 4.640782 4.830530 4.021084 2.722864 16 H 2.789299 4.232506 4.885319 4.575058 3.467788 17 S 2.727035 2.324492 2.835351 3.135569 2.942741 18 O 3.053457 2.998639 3.941646 4.403981 4.025680 19 O 2.943982 2.870227 2.896671 2.481470 1.914994 6 7 8 9 10 6 C 0.000000 7 H 3.481659 0.000000 8 H 3.952693 2.493000 0.000000 9 H 3.462314 4.306535 2.494505 0.000000 10 H 2.211680 4.908653 4.297038 2.513030 0.000000 11 C 1.339948 4.664245 5.261064 4.506142 2.688582 12 C 2.490589 2.668698 4.514277 5.277601 4.668882 13 H 3.488874 2.483545 4.697004 5.909694 5.607379 14 H 2.778917 3.747602 5.488706 5.959098 4.965436 15 H 2.135874 5.604700 5.888113 4.680326 2.505850 16 H 2.135745 4.959496 5.945807 5.481996 3.768148 17 S 3.040549 2.796983 3.527400 3.940238 3.629276 18 O 3.644039 3.120871 4.622880 5.297807 4.694757 19 O 2.497200 3.717566 3.739561 3.155237 2.295765 11 12 13 14 15 11 C 0.000000 12 C 2.976151 0.000000 13 H 4.056176 1.080035 0.000000 14 H 2.745681 1.079600 1.800972 0.000000 15 H 1.080626 4.056706 5.136722 3.775031 0.000000 16 H 1.081565 2.746990 3.774978 2.142115 1.803825 17 S 4.104494 3.631840 4.028228 4.376039 4.739490 18 O 4.455123 3.442530 3.650412 4.060930 5.199549 19 O 3.439942 4.083173 4.773820 4.644212 3.791108 16 17 18 19 16 H 0.000000 17 S 4.681974 0.000000 18 O 4.735498 1.426329 0.000000 19 O 4.266828 1.471690 2.633884 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 -0.772379 0.802071 0.683332 2 6 0 0.270170 0.092966 1.457356 3 6 0 0.210545 -1.287375 1.583843 4 6 0 -0.402485 -2.055634 0.573306 5 6 0 -0.907494 -1.386877 -0.539569 6 6 0 -1.419228 0.002152 -0.390415 7 1 0 0.821847 0.690719 2.183572 8 1 0 0.736389 -1.791825 2.395037 9 1 0 -0.344642 -3.138280 0.594763 10 1 0 -1.201731 -1.933801 -1.437464 11 6 0 -2.404081 0.456810 -1.177061 12 6 0 -1.106923 2.071165 0.960394 13 1 0 -0.634918 2.652352 1.738796 14 1 0 -1.866778 2.620650 0.425396 15 1 0 -2.862153 -0.131104 -1.959544 16 1 0 -2.820914 1.451435 -1.094873 17 16 0 1.618744 0.118803 -0.435775 18 8 0 1.891693 1.504825 -0.632897 19 8 0 0.791338 -0.816408 -1.214652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955506 1.1019409 0.9365805 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 349.5664477187 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_exo\aoz15_ex_3_extra_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003916 0.000544 0.002914 Ang= -0.56 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) = 0.953630347374E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 -0.000040897 0.000023818 0.000010462 2 6 0.000074429 0.000296496 -0.000197814 3 6 -0.000037679 -0.000221089 -0.000011353 4 6 -0.000001021 -0.000062481 0.000294551 5 6 0.000167943 0.000116281 -0.000286157 6 6 -0.000035579 0.000006146 0.000049974 7 1 0.000019722 -0.000002421 -0.000010631 8 1 0.000019117 -0.000008474 -0.000015599 9 1 0.000032071 -0.000011816 -0.000013707 10 1 0.000005279 0.000022108 -0.000022320 11 6 0.000009490 0.000007860 -0.000001470 12 6 -0.000009600 0.000003427 0.000006206 13 1 -0.000002715 -0.000000150 -0.000000645 14 1 0.000000414 0.000000838 0.000001070 15 1 -0.000002236 -0.000001140 0.000000518 16 1 -0.000000179 0.000002440 -0.000001119 17 16 0.000334309 0.000024168 0.000128049 18 8 -0.000144789 -0.000005695 0.000134863 19 8 -0.000388080 -0.000190315 -0.000064879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388080 RMS 0.000115946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491393 RMS 0.000110354 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 --- -0.04780 0.00170 0.00644 0.01013 0.01142 Eigenvalues --- 0.01691 0.01766 0.01921 0.02010 0.02079 Eigenvalues --- 0.02418 0.02869 0.03827 0.04424 0.04532 Eigenvalues --- 0.05059 0.06647 0.07852 0.08221 0.08540 Eigenvalues --- 0.08596 0.10200 0.10457 0.10688 0.10807 Eigenvalues --- 0.10917 0.13680 0.14482 0.14902 0.15654 Eigenvalues --- 0.17931 0.19674 0.26038 0.26385 0.26849 Eigenvalues --- 0.26899 0.27284 0.27933 0.27999 0.28062 Eigenvalues --- 0.31767 0.37041 0.37441 0.39387 0.45955 Eigenvalues --- 0.50327 0.58077 0.61405 0.73011 0.75597 Eigenvalues --- 0.77310 Eigenvectors required to have negative eigenvalues: R12 D13 D1 D14 R19 1 -0.77952 0.20137 -0.19818 0.17715 0.16293 D21 D27 D3 D24 R6 1 -0.15611 0.14529 -0.13234 -0.13114 -0.12994 RFO step: Lambda0=3.312741732D-06 Lambda=-5.26971027D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232684 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79580 -0.00006 0.00000 -0.00020 -0.00020 2.79560 R2 2.81005 -0.00007 0.00000 -0.00012 -0.00012 2.80993 R3 2.53483 0.00001 0.00000 0.00002 0.00002 2.53485 R4 2.62182 0.00028 0.00000 -0.00039 -0.00039 2.62142 R5 2.06062 0.00000 0.00000 0.00003 0.00003 2.06065 R6 2.66392 -0.00003 0.00000 0.00074 0.00074 2.66466 R7 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R8 2.63260 0.00019 0.00000 -0.00057 -0.00057 2.63203 R9 2.04922 0.00001 0.00000 0.00007 0.00007 2.04930 R10 2.81152 0.00006 0.00000 -0.00020 -0.00020 2.81132 R11 2.06311 0.00001 0.00000 -0.00005 -0.00005 2.06306 R12 3.61881 -0.00029 0.00000 0.00666 0.00666 3.62547 R13 2.53214 0.00000 0.00000 0.00008 0.00008 2.53222 R14 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R15 2.04386 0.00000 0.00000 -0.00001 -0.00001 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 2.69537 -0.00006 0.00000 -0.00006 -0.00006 2.69531 R19 2.78109 0.00027 0.00000 -0.00042 -0.00042 2.78067 A1 2.01139 -0.00006 0.00000 0.00012 0.00012 2.01151 A2 2.11900 0.00003 0.00000 -0.00017 -0.00017 2.11883 A3 2.15269 0.00002 0.00000 0.00005 0.00005 2.15274 A4 2.08779 0.00002 0.00000 0.00039 0.00039 2.08818 A5 2.02885 -0.00001 0.00000 0.00012 0.00012 2.02897 A6 2.10182 -0.00002 0.00000 0.00024 0.00024 2.10205 A7 2.08926 0.00002 0.00000 0.00012 0.00012 2.08938 A8 2.10292 0.00000 0.00000 0.00022 0.00022 2.10313 A9 2.08389 -0.00002 0.00000 -0.00039 -0.00039 2.08350 A10 2.05859 -0.00012 0.00000 0.00018 0.00018 2.05877 A11 2.10218 0.00005 0.00000 -0.00044 -0.00044 2.10174 A12 2.11112 0.00006 0.00000 0.00004 0.00004 2.11115 A13 2.08608 0.00003 0.00000 0.00073 0.00073 2.08681 A14 2.11088 0.00009 0.00000 0.00048 0.00048 2.11136 A15 1.67401 -0.00022 0.00000 -0.00147 -0.00147 1.67254 A16 2.04593 -0.00011 0.00000 -0.00031 -0.00032 2.04562 A17 1.63319 0.00006 0.00000 -0.00081 -0.00080 1.63238 A18 1.66935 0.00012 0.00000 -0.00068 -0.00068 1.66866 A19 2.00976 0.00007 0.00000 0.00040 0.00040 2.01015 A20 2.16652 -0.00004 0.00000 -0.00025 -0.00024 2.16627 A21 2.10684 -0.00003 0.00000 -0.00014 -0.00014 2.10670 A22 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A23 2.15399 0.00000 0.00000 0.00002 0.00002 2.15401 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97236 0.00000 0.00000 0.00002 0.00002 1.97238 A28 2.28096 0.00007 0.00000 0.00016 0.00016 2.28112 A29 2.09611 -0.00049 0.00000 -0.00029 -0.00029 2.09582 D1 -0.47608 -0.00007 0.00000 0.00040 0.00040 -0.47568 D2 3.04239 -0.00005 0.00000 -0.00176 -0.00176 3.04063 D3 2.65026 -0.00002 0.00000 0.00053 0.00053 2.65079 D4 -0.11445 0.00000 0.00000 -0.00163 -0.00163 -0.11608 D5 -0.01485 0.00007 0.00000 0.00217 0.00217 -0.01269 D6 3.11374 0.00011 0.00000 0.00319 0.00319 3.11692 D7 -3.14087 0.00001 0.00000 0.00204 0.00204 -3.13883 D8 -0.01228 0.00006 0.00000 0.00306 0.00306 -0.00922 D9 0.01931 -0.00003 0.00000 0.00019 0.00019 0.01949 D10 -3.13255 -0.00003 0.00000 0.00020 0.00020 -3.13235 D11 -3.13879 0.00003 0.00000 0.00032 0.00032 -3.13847 D12 -0.00747 0.00003 0.00000 0.00034 0.00034 -0.00713 D13 0.49285 0.00003 0.00000 -0.00187 -0.00187 0.49099 D14 -2.77741 0.00001 0.00000 -0.00243 -0.00243 -2.77984 D15 -3.04156 0.00001 0.00000 0.00036 0.00036 -3.04120 D16 -0.02864 -0.00001 0.00000 -0.00020 -0.00020 -0.02884 D17 0.02156 0.00004 0.00000 0.00044 0.00044 0.02200 D18 3.00369 -0.00002 0.00000 -0.00106 -0.00106 3.00263 D19 -2.99277 0.00006 0.00000 0.00095 0.00095 -2.99182 D20 -0.01064 -0.00001 0.00000 -0.00055 -0.00055 -0.01119 D21 -0.53298 -0.00003 0.00000 0.00235 0.00235 -0.53062 D22 2.91807 -0.00005 0.00000 -0.00095 -0.00095 2.91712 D23 1.16889 -0.00008 0.00000 0.00069 0.00069 1.16958 D24 2.76894 0.00004 0.00000 0.00391 0.00391 2.77284 D25 -0.06320 0.00001 0.00000 0.00061 0.00061 -0.06260 D26 -1.81238 -0.00001 0.00000 0.00224 0.00224 -1.81014 D27 0.51443 0.00002 0.00000 -0.00360 -0.00360 0.51083 D28 -2.61464 -0.00002 0.00000 -0.00458 -0.00458 -2.61922 D29 -2.92528 0.00007 0.00000 -0.00029 -0.00029 -2.92558 D30 0.22883 0.00003 0.00000 -0.00127 -0.00127 0.22756 D31 -1.21099 0.00023 0.00000 -0.00154 -0.00154 -1.21253 D32 1.94312 0.00019 0.00000 -0.00251 -0.00251 1.94061 D33 -1.12224 0.00022 0.00000 0.00127 0.00127 -1.12096 D34 0.97546 0.00023 0.00000 0.00169 0.00169 0.97715 D35 3.03188 0.00015 0.00000 0.00117 0.00117 3.03305 D36 3.13342 -0.00002 0.00000 -0.00024 -0.00024 3.13318 D37 -0.00605 -0.00002 0.00000 -0.00032 -0.00032 -0.00637 D38 -0.02186 0.00002 0.00000 0.00083 0.00083 -0.02103 D39 3.12185 0.00002 0.00000 0.00075 0.00075 3.12260 D40 -1.85035 0.00038 0.00000 0.00769 0.00769 -1.84266 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.008183 0.001800 NO RMS Displacement 0.002328 0.001200 NO Predicted change in Energy=-9.783476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715501 0.845024 0.687330 2 6 0 0.270054 0.054307 1.456733 3 6 0 0.111065 -1.319248 1.568015 4 6 0 -0.553677 -2.030775 0.548131 5 6 0 -1.006527 -1.316010 -0.558197 6 6 0 -1.414474 0.105530 -0.396924 7 1 0 0.862009 0.603113 2.189864 8 1 0 0.597895 -1.869245 2.373944 9 1 0 -0.572745 -3.115005 0.557795 10 1 0 -1.336658 -1.830464 -1.462748 11 6 0 -2.358402 0.639958 -1.183667 12 6 0 -0.958224 2.132041 0.977143 13 1 0 -0.448080 2.669243 1.763046 14 1 0 -1.674429 2.740745 0.446039 15 1 0 -2.854868 0.095339 -1.974019 16 1 0 -2.700294 1.662099 -1.093611 17 16 0 1.626499 -0.001688 -0.433048 18 8 0 1.995198 1.364902 -0.608587 19 8 0 0.734938 -0.864237 -1.224464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479369 0.000000 3 C 2.478486 1.387197 0.000000 4 C 2.883710 2.419020 1.410076 0.000000 5 C 2.511196 2.750886 2.402040 1.392812 0.000000 6 C 1.486951 2.505256 2.866749 2.489558 1.487685 7 H 2.191955 1.090449 2.155478 3.411278 3.837486 8 H 3.454986 2.156109 1.090423 2.164671 3.387874 9 H 3.964718 3.400433 2.170917 1.084441 2.161016 10 H 3.488111 3.828480 3.397465 2.167215 1.091725 11 C 2.498361 3.771403 4.184317 3.659095 2.458575 12 C 1.341386 2.460823 3.661135 4.204372 3.774739 13 H 2.134585 2.728999 4.032213 4.855650 4.645673 14 H 2.138111 3.466909 4.574971 4.902439 4.232239 15 H 3.495955 4.640785 4.831544 4.022075 2.722650 16 H 2.789044 4.232283 4.886351 4.576090 3.467658 17 S 2.730775 2.326876 2.834918 3.135773 2.945493 18 O 3.049190 2.993214 3.936015 4.400611 4.024945 19 O 2.946236 2.872048 2.897273 2.482626 1.918518 6 7 8 9 10 6 C 0.000000 7 H 3.481586 0.000000 8 H 3.953110 2.493230 0.000000 9 H 3.462924 4.306573 2.494136 0.000000 10 H 2.211360 4.908973 4.297000 2.513206 0.000000 11 C 1.339992 4.664024 5.262356 4.507883 2.687905 12 C 2.490576 2.668625 4.514736 5.277872 4.668804 13 H 3.488841 2.483425 4.697354 5.909797 5.607378 14 H 2.778942 3.747520 5.489287 5.959530 4.965230 15 H 2.135899 5.604546 5.889477 4.682358 2.505011 16 H 2.135793 4.959099 5.947468 5.484007 3.767462 17 S 3.043077 2.798196 3.524911 3.938424 3.631116 18 O 3.640973 3.113803 4.616021 5.293803 4.694808 19 O 2.499049 3.718454 3.738631 3.154749 2.298236 11 12 13 14 15 11 C 0.000000 12 C 2.975888 0.000000 13 H 4.055915 1.080036 0.000000 14 H 2.745372 1.079602 1.800986 0.000000 15 H 1.080622 4.056448 5.136464 3.774691 0.000000 16 H 1.081560 2.746575 3.774559 2.141588 1.803815 17 S 4.105433 3.636239 4.032442 4.380623 4.739900 18 O 4.450853 3.438857 3.646307 4.058490 5.196088 19 O 3.439916 4.085530 4.776006 4.646668 3.790690 16 17 18 19 16 H 0.000000 17 S 4.682485 0.000000 18 O 4.729822 1.426297 0.000000 19 O 4.266183 1.471465 2.633747 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 -0.777033 0.799645 0.682515 2 6 0 0.270137 0.098044 1.456933 3 6 0 0.219444 -1.282236 1.585675 4 6 0 -0.391348 -2.056231 0.577618 5 6 0 -0.902740 -1.392931 -0.535233 6 6 0 -1.420000 -0.005710 -0.389408 7 1 0 0.820042 0.700554 2.180581 8 1 0 0.750730 -1.782385 2.395988 9 1 0 -0.325544 -3.138430 0.600579 10 1 0 -1.194937 -1.942883 -1.431914 11 6 0 -2.405694 0.443442 -1.178234 12 6 0 -1.118587 2.067284 0.957744 13 1 0 -0.649143 2.652494 1.734679 14 1 0 -1.882131 2.611471 0.422578 15 1 0 -2.860939 -0.148148 -1.959590 16 1 0 -2.826131 1.436789 -1.099060 17 16 0 1.619894 0.124582 -0.438273 18 8 0 1.879963 1.513501 -0.632150 19 8 0 0.795622 -0.814828 -1.214993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952538 1.1018803 0.9365424 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 349.5574264049 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_exo\aoz15_ex_3_extra_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000872 -0.000193 -0.002589 Ang= 0.31 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) = 0.953552446083E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.000040174 0.000011702 -0.000035946 2 6 -0.000049301 -0.000088135 0.000070276 3 6 0.000016810 0.000065819 0.000028877 4 6 -0.000081086 0.000027169 -0.000064307 5 6 -0.000047022 -0.000054697 0.000081142 6 6 0.000041942 -0.000026316 -0.000021578 7 1 0.000013702 0.000003243 -0.000019331 8 1 0.000009856 -0.000002396 -0.000005199 9 1 -0.000000865 0.000000579 0.000004822 10 1 0.000018651 -0.000000459 0.000004749 11 6 -0.000015097 -0.000004239 0.000010250 12 6 -0.000016210 -0.000004833 0.000016280 13 1 0.000002425 0.000000550 -0.000001830 14 1 -0.000001296 -0.000000740 0.000001284 15 1 0.000001870 0.000000952 -0.000002082 16 1 -0.000002117 -0.000000738 0.000002400 17 16 -0.000082227 -0.000014299 -0.000010446 18 8 0.000042627 0.000007976 -0.000036101 19 8 0.000107165 0.000078860 -0.000023260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107165 RMS 0.000037537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107088 RMS 0.000029463 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05513 0.00108 0.00911 0.01048 0.01272 Eigenvalues --- 0.01691 0.01821 0.01930 0.02017 0.02106 Eigenvalues --- 0.02429 0.02872 0.04000 0.04423 0.04549 Eigenvalues --- 0.05128 0.06661 0.07851 0.08216 0.08540 Eigenvalues --- 0.08596 0.10207 0.10459 0.10688 0.10807 Eigenvalues --- 0.10918 0.13684 0.14515 0.14902 0.15657 Eigenvalues --- 0.17935 0.19792 0.26039 0.26385 0.26849 Eigenvalues --- 0.26899 0.27284 0.27933 0.28001 0.28063 Eigenvalues --- 0.31837 0.37062 0.37438 0.39401 0.45955 Eigenvalues --- 0.50324 0.58081 0.61446 0.72978 0.75596 Eigenvalues --- 0.77305 Eigenvectors required to have negative eigenvalues: R12 D13 D14 D1 D27 1 0.77629 -0.19774 -0.18316 0.18080 -0.17099 D21 D24 R19 D28 R6 1 0.16831 0.16440 -0.16383 -0.13992 0.13149 RFO step: Lambda0=2.925303975D-07 Lambda=-5.59429180D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107683 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79560 0.00001 0.00000 0.00008 0.00008 2.79568 R2 2.80993 0.00002 0.00000 0.00006 0.00006 2.80999 R3 2.53485 0.00000 0.00000 -0.00002 -0.00002 2.53483 R4 2.62142 -0.00007 0.00000 0.00012 0.00012 2.62155 R5 2.06065 0.00000 0.00000 -0.00002 -0.00002 2.06063 R6 2.66466 0.00002 0.00000 -0.00019 -0.00019 2.66447 R7 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R8 2.63203 -0.00005 0.00000 0.00016 0.00016 2.63219 R9 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.81132 -0.00004 0.00000 0.00002 0.00002 2.81134 R11 2.06306 -0.00001 0.00000 -0.00001 -0.00001 2.06305 R12 3.62547 0.00010 0.00000 -0.00158 -0.00158 3.62390 R13 2.53222 0.00000 0.00000 -0.00002 -0.00002 2.53220 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 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 2.69531 0.00002 0.00000 0.00005 0.00005 2.69536 R19 2.78067 -0.00005 0.00000 0.00015 0.00015 2.78082 A1 2.01151 0.00001 0.00000 -0.00007 -0.00007 2.01143 A2 2.11883 -0.00001 0.00000 0.00002 0.00002 2.11886 A3 2.15274 0.00000 0.00000 0.00004 0.00004 2.15278 A4 2.08818 -0.00001 0.00000 -0.00034 -0.00034 2.08784 A5 2.02897 0.00000 0.00000 0.00004 0.00004 2.02901 A6 2.10205 0.00001 0.00000 0.00008 0.00008 2.10214 A7 2.08938 -0.00001 0.00000 -0.00014 -0.00014 2.08924 A8 2.10313 0.00001 0.00000 0.00000 0.00000 2.10314 A9 2.08350 0.00001 0.00000 0.00011 0.00011 2.08361 A10 2.05877 0.00003 0.00000 -0.00004 -0.00004 2.05873 A11 2.10174 -0.00002 0.00000 0.00005 0.00005 2.10179 A12 2.11115 -0.00001 0.00000 -0.00002 -0.00002 2.11113 A13 2.08681 -0.00001 0.00000 -0.00027 -0.00028 2.08653 A14 2.11136 -0.00002 0.00000 -0.00013 -0.00013 2.11123 A15 1.67254 0.00008 0.00000 0.00107 0.00107 1.67361 A16 2.04562 0.00003 0.00000 0.00019 0.00019 2.04581 A17 1.63238 -0.00004 0.00000 -0.00029 -0.00029 1.63210 A18 1.66866 -0.00003 0.00000 -0.00011 -0.00011 1.66856 A19 2.01015 -0.00001 0.00000 -0.00014 -0.00014 2.01001 A20 2.16627 0.00000 0.00000 0.00004 0.00004 2.16632 A21 2.10670 0.00000 0.00000 0.00009 0.00009 2.10679 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 1.97357 0.00000 0.00000 0.00001 0.00001 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 2.28112 -0.00001 0.00000 -0.00012 -0.00012 2.28100 A29 2.09582 0.00011 0.00000 -0.00009 -0.00009 2.09573 D1 -0.47568 0.00001 0.00000 -0.00165 -0.00165 -0.47733 D2 3.04063 0.00000 0.00000 -0.00106 -0.00106 3.03957 D3 2.65079 -0.00001 0.00000 -0.00234 -0.00234 2.64845 D4 -0.11608 -0.00002 0.00000 -0.00175 -0.00175 -0.11783 D5 -0.01269 -0.00002 0.00000 0.00092 0.00092 -0.01177 D6 3.11692 -0.00003 0.00000 0.00052 0.00052 3.11745 D7 -3.13883 0.00000 0.00000 0.00162 0.00162 -3.13721 D8 -0.00922 -0.00001 0.00000 0.00123 0.00123 -0.00799 D9 0.01949 0.00001 0.00000 0.00045 0.00045 0.01994 D10 -3.13235 0.00001 0.00000 0.00040 0.00040 -3.13195 D11 -3.13847 -0.00001 0.00000 -0.00030 -0.00030 -3.13877 D12 -0.00713 -0.00001 0.00000 -0.00035 -0.00035 -0.00747 D13 0.49099 0.00000 0.00000 0.00091 0.00091 0.49189 D14 -2.77984 -0.00001 0.00000 0.00073 0.00073 -2.77912 D15 -3.04120 0.00001 0.00000 0.00028 0.00028 -3.04092 D16 -0.02884 0.00000 0.00000 0.00010 0.00010 -0.02875 D17 0.02200 0.00000 0.00000 0.00057 0.00057 0.02257 D18 3.00263 0.00000 0.00000 0.00046 0.00046 3.00309 D19 -2.99182 0.00001 0.00000 0.00076 0.00076 -2.99106 D20 -0.01119 0.00000 0.00000 0.00065 0.00065 -0.01054 D21 -0.53062 -0.00001 0.00000 -0.00130 -0.00130 -0.53193 D22 2.91712 0.00000 0.00000 -0.00054 -0.00054 2.91658 D23 1.16958 -0.00001 0.00000 -0.00106 -0.00106 1.16852 D24 2.77284 -0.00001 0.00000 -0.00120 -0.00120 2.77164 D25 -0.06260 0.00000 0.00000 -0.00043 -0.00043 -0.06303 D26 -1.81014 0.00000 0.00000 -0.00095 -0.00095 -1.81109 D27 0.51083 0.00001 0.00000 0.00047 0.00047 0.51130 D28 -2.61922 0.00002 0.00000 0.00085 0.00085 -2.61837 D29 -2.92558 -0.00001 0.00000 -0.00032 -0.00032 -2.92589 D30 0.22756 0.00001 0.00000 0.00006 0.00006 0.22762 D31 -1.21253 -0.00006 0.00000 -0.00057 -0.00057 -1.21310 D32 1.94061 -0.00005 0.00000 -0.00019 -0.00019 1.94041 D33 -1.12096 -0.00004 0.00000 0.00049 0.00049 -1.12047 D34 0.97715 -0.00005 0.00000 0.00031 0.00031 0.97746 D35 3.03305 -0.00003 0.00000 0.00045 0.00045 3.03350 D36 3.13318 0.00000 0.00000 0.00014 0.00014 3.13332 D37 -0.00637 0.00000 0.00000 0.00022 0.00022 -0.00615 D38 -0.02103 -0.00001 0.00000 -0.00028 -0.00028 -0.02131 D39 3.12260 -0.00001 0.00000 -0.00019 -0.00019 3.12241 D40 -1.84266 -0.00010 0.00000 -0.00258 -0.00258 -1.84524 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003241 0.001800 NO RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-1.334489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715219 0.845066 0.687169 2 6 0 0.270824 0.054408 1.456091 3 6 0 0.110990 -1.319054 1.568149 4 6 0 -0.554247 -2.030519 0.548685 5 6 0 -1.006066 -1.315944 -0.558295 6 6 0 -1.413965 0.105659 -0.397336 7 1 0 0.863365 0.603289 2.188679 8 1 0 0.597677 -1.868931 2.374245 9 1 0 -0.574441 -3.114721 0.559007 10 1 0 -1.336056 -1.830738 -1.462700 11 6 0 -2.357838 0.640060 -1.184146 12 6 0 -0.959066 2.131607 0.978093 13 1 0 -0.449266 2.668622 1.764344 14 1 0 -1.675898 2.740105 0.447604 15 1 0 -2.854190 0.095446 -1.974574 16 1 0 -2.699743 1.662203 -1.094122 17 16 0 1.626001 -0.001404 -0.433187 18 8 0 1.996495 1.364524 -0.610302 19 8 0 0.734419 -0.864045 -1.224631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479412 0.000000 3 C 2.478338 1.387263 0.000000 4 C 2.883415 2.418894 1.409976 0.000000 5 C 2.511123 2.750648 2.401997 1.392897 0.000000 6 C 1.486983 2.505261 2.866780 2.489443 1.487698 7 H 2.192011 1.090440 2.155580 3.411180 3.837199 8 H 3.454808 2.156171 1.090422 2.164650 3.387857 9 H 3.964361 3.400384 2.170854 1.084439 2.161079 10 H 3.488166 3.828208 3.397324 2.167212 1.091721 11 C 2.498409 3.771432 4.184300 3.658912 2.458644 12 C 1.341375 2.460867 3.660635 4.203756 3.774693 13 H 2.134572 2.729041 4.031617 4.854975 4.645584 14 H 2.138100 3.466950 4.574425 4.901752 4.232262 15 H 3.495999 4.640783 4.831562 4.021978 2.722762 16 H 2.789094 4.232358 4.886287 4.575824 3.467709 17 S 2.730022 2.325725 2.834926 3.136058 2.944732 18 O 3.050681 2.994048 3.937304 4.401800 4.025293 19 O 2.945758 2.871367 2.897467 2.483137 1.917683 6 7 8 9 10 6 C 0.000000 7 H 3.481571 0.000000 8 H 3.953147 2.493371 0.000000 9 H 3.462693 4.306590 2.494182 0.000000 10 H 2.211493 4.908615 4.296851 2.513159 0.000000 11 C 1.339982 4.664059 5.262343 4.507491 2.688210 12 C 2.490623 2.668807 4.514089 5.277076 4.669023 13 H 3.488880 2.483679 4.696537 5.908940 5.607536 14 H 2.778999 3.747690 5.488561 5.958574 4.965617 15 H 2.135892 5.604534 5.889516 4.682037 2.505381 16 H 2.135782 4.959215 5.947390 5.483498 3.767774 17 S 3.042062 2.796685 3.525164 3.939434 3.630447 18 O 3.641610 3.114122 4.617298 5.295341 4.694909 19 O 2.498059 3.717577 3.739038 3.155951 2.297399 11 12 13 14 15 11 C 0.000000 12 C 2.975996 0.000000 13 H 4.056021 1.080033 0.000000 14 H 2.745512 1.079600 1.800984 0.000000 15 H 1.080624 4.056562 5.136576 3.774856 0.000000 16 H 1.081563 2.746702 3.774700 2.141740 1.803823 17 S 4.104436 3.636485 4.032979 4.381119 4.738921 18 O 4.451332 3.441912 3.649844 4.061755 5.196243 19 O 3.438899 4.085807 4.776486 4.647138 3.789612 16 17 18 19 16 H 0.000000 17 S 4.681504 0.000000 18 O 4.730469 1.426322 0.000000 19 O 4.265258 1.471547 2.633771 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 -0.776598 0.799900 0.682456 2 6 0 0.270192 0.097387 1.456644 3 6 0 0.217665 -1.282870 1.585600 4 6 0 -0.393635 -2.056036 0.577354 5 6 0 -0.902982 -1.392079 -0.536148 6 6 0 -1.419345 -0.004505 -0.390357 7 1 0 0.820712 0.699361 2.180256 8 1 0 0.748056 -1.783582 2.396150 9 1 0 -0.329689 -3.138339 0.600589 10 1 0 -1.194927 -1.941810 -1.433041 11 6 0 -2.404285 0.445590 -1.179572 12 6 0 -1.118524 2.067112 0.959129 13 1 0 -0.649406 2.651496 1.736879 14 1 0 -1.882041 2.611771 0.424410 15 1 0 -2.859419 -0.145378 -1.961464 16 1 0 -2.824110 1.439186 -1.100253 17 16 0 1.619645 0.123852 -0.437365 18 8 0 1.882576 1.512132 -0.632146 19 8 0 0.795122 -0.814797 -1.214894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952729 1.1017214 0.9366681 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 349.5585254295 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_exo\aoz15_ex_3_extra_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 0.000210 0.000354 Ang= -0.05 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) = 0.953542263284E-02 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 -0.000011151 0.000013943 -0.000005833 2 6 0.000019018 0.000032460 -0.000012854 3 6 -0.000004463 -0.000032670 -0.000006502 4 6 0.000013266 -0.000006840 0.000014595 5 6 0.000008275 0.000015746 -0.000026846 6 6 -0.000001958 -0.000002658 0.000008489 7 1 -0.000003502 0.000001440 0.000006578 8 1 -0.000001840 -0.000000607 0.000000769 9 1 0.000001350 -0.000000850 -0.000000034 10 1 0.000001717 0.000004936 -0.000002866 11 6 -0.000003299 -0.000001214 0.000004844 12 6 0.000001821 -0.000001058 -0.000003377 13 1 -0.000000263 0.000000033 0.000000276 14 1 0.000000218 0.000000242 -0.000000339 15 1 0.000000031 -0.000000111 -0.000000186 16 1 0.000000013 0.000000233 -0.000000121 17 16 0.000032809 0.000009784 0.000014223 18 8 -0.000009455 0.000001868 0.000009340 19 8 -0.000042588 -0.000034675 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042588 RMS 0.000012802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038283 RMS 0.000010044 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05542 0.00215 0.00978 0.01055 0.01253 Eigenvalues --- 0.01692 0.01834 0.01931 0.02005 0.02096 Eigenvalues --- 0.02452 0.02871 0.04024 0.04421 0.04550 Eigenvalues --- 0.05291 0.06647 0.07848 0.08241 0.08540 Eigenvalues --- 0.08596 0.10208 0.10458 0.10688 0.10808 Eigenvalues --- 0.10918 0.13685 0.14564 0.14901 0.15676 Eigenvalues --- 0.17935 0.20160 0.26040 0.26384 0.26849 Eigenvalues --- 0.26899 0.27283 0.27933 0.28006 0.28067 Eigenvalues --- 0.31819 0.37086 0.37432 0.39424 0.45937 Eigenvalues --- 0.50324 0.58088 0.61546 0.72977 0.75596 Eigenvalues --- 0.77306 Eigenvectors required to have negative eigenvalues: R12 D1 D13 D14 D21 1 0.77652 0.20972 -0.20461 -0.18481 0.17090 R19 D3 D24 D27 R6 1 -0.16745 0.16662 0.16298 -0.15126 0.13227 RFO step: Lambda0=3.029294605D-08 Lambda=-6.86361044D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085791 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00001 0.00000 0.00000 0.00000 2.79568 R2 2.80999 -0.00001 0.00000 -0.00002 -0.00002 2.80997 R3 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.62155 0.00004 0.00000 -0.00003 -0.00003 2.62152 R5 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R6 2.66447 0.00000 0.00000 0.00006 0.00006 2.66453 R7 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R8 2.63219 0.00001 0.00000 -0.00005 -0.00005 2.63214 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R11 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R12 3.62390 -0.00003 0.00000 0.00033 0.00033 3.62423 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 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 2.69536 0.00000 0.00000 -0.00002 -0.00002 2.69534 R19 2.78082 0.00003 0.00000 -0.00004 -0.00004 2.78078 A1 2.01143 -0.00001 0.00000 0.00000 0.00000 2.01143 A2 2.11886 0.00001 0.00000 0.00001 0.00001 2.11887 A3 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A4 2.08784 0.00000 0.00000 0.00014 0.00014 2.08798 A5 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A6 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A7 2.08924 0.00000 0.00000 0.00005 0.00005 2.08929 A8 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A9 2.08361 0.00000 0.00000 -0.00004 -0.00004 2.08357 A10 2.05873 -0.00001 0.00000 -0.00001 -0.00001 2.05872 A11 2.10179 0.00000 0.00000 -0.00002 -0.00002 2.10177 A12 2.11113 0.00000 0.00000 0.00003 0.00003 2.11116 A13 2.08653 0.00000 0.00000 -0.00004 -0.00004 2.08649 A14 2.11123 0.00001 0.00000 0.00009 0.00009 2.11132 A15 1.67361 -0.00003 0.00000 -0.00019 -0.00019 1.67342 A16 2.04581 -0.00001 0.00000 -0.00002 -0.00002 2.04579 A17 1.63210 0.00002 0.00000 0.00022 0.00022 1.63231 A18 1.66856 0.00001 0.00000 -0.00013 -0.00013 1.66843 A19 2.01001 0.00001 0.00000 0.00005 0.00005 2.01007 A20 2.16632 -0.00001 0.00000 -0.00002 -0.00002 2.16630 A21 2.10679 -0.00001 0.00000 -0.00004 -0.00004 2.10675 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 -0.00001 -0.00001 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 2.28100 0.00001 0.00000 0.00008 0.00008 2.28108 A29 2.09573 -0.00003 0.00000 0.00009 0.00009 2.09582 D1 -0.47733 0.00000 0.00000 0.00101 0.00101 -0.47632 D2 3.03957 0.00000 0.00000 0.00075 0.00075 3.04032 D3 2.64845 0.00000 0.00000 0.00115 0.00115 2.64961 D4 -0.11783 0.00001 0.00000 0.00089 0.00089 -0.11694 D5 -0.01177 0.00000 0.00000 -0.00109 -0.00109 -0.01286 D6 3.11745 0.00001 0.00000 -0.00124 -0.00124 3.11620 D7 -3.13721 0.00000 0.00000 -0.00124 -0.00124 -3.13844 D8 -0.00799 0.00000 0.00000 -0.00139 -0.00139 -0.00938 D9 0.01994 0.00000 0.00000 -0.00012 -0.00012 0.01982 D10 -3.13195 0.00000 0.00000 -0.00014 -0.00014 -3.13209 D11 -3.13877 0.00000 0.00000 0.00004 0.00004 -3.13873 D12 -0.00747 0.00000 0.00000 0.00001 0.00001 -0.00747 D13 0.49189 0.00000 0.00000 -0.00029 -0.00029 0.49160 D14 -2.77912 0.00000 0.00000 -0.00026 -0.00026 -2.77938 D15 -3.04092 0.00000 0.00000 -0.00002 -0.00002 -3.04094 D16 -0.02875 0.00000 0.00000 0.00001 0.00001 -0.02874 D17 0.02257 0.00000 0.00000 -0.00028 -0.00028 0.02230 D18 3.00309 0.00000 0.00000 -0.00024 -0.00024 3.00285 D19 -2.99106 0.00000 0.00000 -0.00031 -0.00031 -2.99137 D20 -0.01054 0.00000 0.00000 -0.00027 -0.00027 -0.01081 D21 -0.53193 0.00000 0.00000 0.00016 0.00016 -0.53176 D22 2.91658 0.00000 0.00000 0.00004 0.00004 2.91663 D23 1.16852 0.00000 0.00000 0.00030 0.00030 1.16882 D24 2.77164 0.00000 0.00000 0.00013 0.00013 2.77178 D25 -0.06303 0.00000 0.00000 0.00001 0.00001 -0.06302 D26 -1.81109 0.00000 0.00000 0.00027 0.00027 -1.81083 D27 0.51130 0.00000 0.00000 0.00057 0.00057 0.51187 D28 -2.61837 0.00000 0.00000 0.00072 0.00072 -2.61766 D29 -2.92589 0.00001 0.00000 0.00071 0.00071 -2.92519 D30 0.22762 0.00000 0.00000 0.00085 0.00085 0.22847 D31 -1.21310 0.00002 0.00000 0.00067 0.00067 -1.21242 D32 1.94041 0.00002 0.00000 0.00082 0.00082 1.94123 D33 -1.12047 0.00001 0.00000 0.00019 0.00019 -1.12028 D34 0.97746 0.00001 0.00000 0.00016 0.00016 0.97762 D35 3.03350 0.00001 0.00000 0.00016 0.00016 3.03366 D36 3.13332 0.00000 0.00000 0.00002 0.00002 3.13333 D37 -0.00615 0.00000 0.00000 -0.00001 -0.00001 -0.00616 D38 -0.02131 0.00000 0.00000 -0.00014 -0.00014 -0.02145 D39 3.12241 0.00000 0.00000 -0.00016 -0.00016 3.12225 D40 -1.84524 0.00003 0.00000 0.00019 0.00019 -1.84506 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002362 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-1.917166D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715208 0.845117 0.687022 2 6 0 0.270387 0.054324 1.456377 3 6 0 0.110731 -1.319173 1.568075 4 6 0 -0.554053 -2.030596 0.548242 5 6 0 -1.005920 -1.315863 -0.558583 6 6 0 -1.414172 0.105589 -0.397246 7 1 0 0.862584 0.603120 2.189310 8 1 0 0.597211 -1.869142 2.374234 9 1 0 -0.573855 -3.114808 0.558264 10 1 0 -1.335596 -1.830415 -1.463234 11 6 0 -2.358684 0.639723 -1.183474 12 6 0 -0.958389 2.131938 0.977275 13 1 0 -0.448409 2.669062 1.763338 14 1 0 -1.674790 2.740577 0.446363 15 1 0 -2.855216 0.095034 -1.973737 16 1 0 -2.700992 1.661696 -1.093088 17 16 0 1.626401 -0.001424 -0.432719 18 8 0 1.996907 1.364584 -0.609107 19 8 0 0.734841 -0.863710 -1.224534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479411 0.000000 3 C 2.478423 1.387249 0.000000 4 C 2.883567 2.418947 1.410007 0.000000 5 C 2.511151 2.750715 2.401997 1.392870 0.000000 6 C 1.486974 2.505251 2.866664 2.489385 1.487691 7 H 2.191999 1.090443 2.155557 3.411221 3.837280 8 H 3.454899 2.156153 1.090423 2.164653 3.387854 9 H 3.964538 3.400404 2.170871 1.084439 2.161071 10 H 3.488116 3.828256 3.397360 2.167236 1.091716 11 C 2.498390 3.771408 4.184053 3.658706 2.458612 12 C 1.341377 2.460876 3.660906 4.204076 3.774712 13 H 2.134576 2.729056 4.031970 4.855348 4.645617 14 H 2.138103 3.466958 4.574701 4.902094 4.232258 15 H 3.495983 4.640768 4.831279 4.021695 2.722717 16 H 2.789074 4.232317 4.886016 4.575624 3.467683 17 S 2.730126 2.326062 2.834942 3.135954 2.944945 18 O 3.050470 2.993974 3.937046 4.401603 4.025459 19 O 2.945637 2.871548 2.897520 2.483064 1.917858 6 7 8 9 10 6 C 0.000000 7 H 3.481584 0.000000 8 H 3.953015 2.493331 0.000000 9 H 3.462670 4.306583 2.494158 0.000000 10 H 2.211473 4.908682 4.296905 2.513238 0.000000 11 C 1.339983 4.664073 5.262034 4.507301 2.688225 12 C 2.490611 2.668756 4.514425 5.277479 4.668898 13 H 3.488871 2.483600 4.697000 5.909407 5.607420 14 H 2.778986 3.747647 5.488915 5.959036 4.965438 15 H 2.135894 5.604565 5.889150 4.681743 2.505437 16 H 2.135784 4.959213 5.947040 5.483308 3.767778 17 S 3.042663 2.797129 3.525137 3.939078 3.630508 18 O 3.642172 3.114106 4.616975 5.294953 4.695010 19 O 2.498440 3.717828 3.739113 3.155708 2.297434 11 12 13 14 15 11 C 0.000000 12 C 2.975966 0.000000 13 H 4.055992 1.080035 0.000000 14 H 2.745482 1.079601 1.800985 0.000000 15 H 1.080623 4.056526 5.136543 3.774810 0.000000 16 H 1.081561 2.746671 3.774664 2.141725 1.803817 17 S 4.105557 3.635995 4.032245 4.380550 4.740140 18 O 4.452695 3.440817 3.648250 4.060633 5.197795 19 O 3.439751 4.085206 4.775766 4.646408 3.790647 16 17 18 19 16 H 0.000000 17 S 4.682776 0.000000 18 O 4.732101 1.426312 0.000000 19 O 4.266135 1.471525 2.633791 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 -0.775982 0.800567 0.682215 2 6 0 0.270233 0.097494 1.456671 3 6 0 0.217124 -1.282723 1.585667 4 6 0 -0.394529 -2.055738 0.577476 5 6 0 -0.903933 -1.391635 -0.535880 6 6 0 -1.419776 -0.003894 -0.389914 7 1 0 0.821019 0.699240 2.180275 8 1 0 0.747306 -1.783626 2.396237 9 1 0 -0.330815 -3.138055 0.600685 10 1 0 -1.196216 -1.941182 -1.432770 11 6 0 -2.405340 0.446249 -1.178323 12 6 0 -1.116432 2.068377 0.957979 13 1 0 -0.646533 2.652822 1.735215 14 1 0 -1.879399 2.613502 0.422948 15 1 0 -2.861263 -0.144756 -1.959727 16 1 0 -2.824948 1.439916 -1.098768 17 16 0 1.619874 0.122779 -0.437636 18 8 0 1.883557 1.510941 -0.632165 19 8 0 0.794528 -0.815254 -1.214994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954749 1.1016504 0.9364686 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 349.5554144551 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_exo\aoz15_ex_3_extra_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000112 0.000291 Ang= 0.04 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) = 0.953540212720E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 0.000003558 0.000000217 -0.000002818 2 6 -0.000001544 0.000003092 0.000002077 3 6 0.000000652 -0.000002605 0.000001496 4 6 -0.000004214 -0.000000182 -0.000000072 5 6 -0.000003710 0.000000529 -0.000001975 6 6 0.000003768 -0.000000480 -0.000001917 7 1 0.000000448 0.000000644 -0.000000531 8 1 0.000001326 -0.000000475 -0.000000767 9 1 0.000000936 -0.000000233 0.000000482 10 1 0.000000795 0.000001259 -0.000000537 11 6 -0.000002004 -0.000000849 0.000001844 12 6 -0.000001119 -0.000000520 0.000001034 13 1 0.000000224 0.000000091 -0.000000146 14 1 -0.000000161 -0.000000026 0.000000108 15 1 0.000000190 0.000000070 -0.000000202 16 1 -0.000000244 -0.000000076 0.000000207 17 16 0.000002802 0.000004740 0.000001860 18 8 -0.000000119 0.000000685 0.000000607 19 8 -0.000001583 -0.000005881 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005881 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006133 RMS 0.000001069 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05450 0.00213 0.01030 0.01063 0.01220 Eigenvalues --- 0.01692 0.01836 0.01930 0.01989 0.02093 Eigenvalues --- 0.02444 0.02872 0.04008 0.04419 0.04544 Eigenvalues --- 0.05339 0.06644 0.07844 0.08241 0.08540 Eigenvalues --- 0.08596 0.10207 0.10458 0.10688 0.10809 Eigenvalues --- 0.10918 0.13686 0.14577 0.14901 0.15683 Eigenvalues --- 0.17935 0.20310 0.26041 0.26384 0.26849 Eigenvalues --- 0.26899 0.27282 0.27933 0.28007 0.28069 Eigenvalues --- 0.31775 0.37098 0.37429 0.39431 0.45928 Eigenvalues --- 0.50323 0.58095 0.61585 0.72974 0.75596 Eigenvalues --- 0.77307 Eigenvectors required to have negative eigenvalues: R12 D1 D13 D14 R19 1 -0.77753 -0.20774 0.20457 0.18606 0.16859 D21 D24 D3 D27 R6 1 -0.16721 -0.16365 -0.16238 0.14961 -0.13279 RFO step: Lambda0=7.426628756D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R2 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R3 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.66453 0.00000 0.00000 0.00001 0.00001 2.66453 R7 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R8 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62423 0.00000 0.00000 0.00003 0.00003 3.62425 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 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 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 A1 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A2 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A3 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A4 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A5 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A6 2.10212 0.00000 0.00000 0.00001 0.00001 2.10212 A7 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A8 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A9 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A10 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A11 2.10177 0.00000 0.00000 -0.00001 -0.00001 2.10176 A12 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A13 2.08649 0.00000 0.00000 -0.00002 -0.00002 2.08647 A14 2.11132 0.00000 0.00000 0.00002 0.00002 2.11134 A15 1.67342 0.00000 0.00000 -0.00003 -0.00003 1.67339 A16 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A17 1.63231 0.00000 0.00000 0.00005 0.00005 1.63236 A18 1.66843 0.00000 0.00000 0.00000 0.00000 1.66842 A19 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A20 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A21 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 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 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 D1 -0.47632 0.00000 0.00000 0.00007 0.00007 -0.47625 D2 3.04032 0.00000 0.00000 0.00004 0.00004 3.04036 D3 2.64961 0.00000 0.00000 0.00003 0.00003 2.64964 D4 -0.11694 0.00000 0.00000 0.00000 0.00000 -0.11694 D5 -0.01286 0.00000 0.00000 -0.00009 -0.00009 -0.01295 D6 3.11620 0.00000 0.00000 -0.00020 -0.00020 3.11600 D7 -3.13844 0.00000 0.00000 -0.00005 -0.00005 -3.13849 D8 -0.00938 0.00000 0.00000 -0.00016 -0.00016 -0.00954 D9 0.01982 0.00000 0.00000 0.00003 0.00003 0.01985 D10 -3.13209 0.00000 0.00000 0.00001 0.00001 -3.13208 D11 -3.13873 0.00000 0.00000 -0.00002 -0.00002 -3.13875 D12 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D13 0.49160 0.00000 0.00000 -0.00004 -0.00004 0.49156 D14 -2.77938 0.00000 0.00000 -0.00006 -0.00006 -2.77944 D15 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D16 -0.02874 0.00000 0.00000 -0.00003 -0.00003 -0.02876 D17 0.02230 0.00000 0.00000 0.00003 0.00003 0.02233 D18 3.00285 0.00000 0.00000 0.00000 0.00000 3.00285 D19 -2.99137 0.00000 0.00000 0.00005 0.00005 -2.99132 D20 -0.01081 0.00000 0.00000 0.00002 0.00002 -0.01080 D21 -0.53176 0.00000 0.00000 -0.00006 -0.00006 -0.53182 D22 2.91663 0.00000 0.00000 -0.00004 -0.00004 2.91659 D23 1.16882 0.00000 0.00000 -0.00002 -0.00002 1.16880 D24 2.77178 0.00000 0.00000 -0.00002 -0.00002 2.77175 D25 -0.06302 0.00000 0.00000 0.00000 0.00000 -0.06302 D26 -1.81083 0.00000 0.00000 0.00002 0.00002 -1.81081 D27 0.51187 0.00000 0.00000 0.00009 0.00009 0.51196 D28 -2.61766 0.00000 0.00000 0.00019 0.00019 -2.61746 D29 -2.92519 0.00000 0.00000 0.00007 0.00007 -2.92512 D30 0.22847 0.00000 0.00000 0.00018 0.00018 0.22864 D31 -1.21242 0.00000 0.00000 0.00010 0.00010 -1.21233 D32 1.94123 0.00000 0.00000 0.00020 0.00020 1.94143 D33 -1.12028 0.00000 0.00000 -0.00011 -0.00011 -1.12039 D34 0.97762 0.00000 0.00000 -0.00013 -0.00013 0.97748 D35 3.03366 0.00000 0.00000 -0.00013 -0.00013 3.03353 D36 3.13333 0.00000 0.00000 0.00003 0.00003 3.13336 D37 -0.00616 0.00000 0.00000 0.00004 0.00004 -0.00612 D38 -0.02145 0.00000 0.00000 -0.00008 -0.00008 -0.02153 D39 3.12225 0.00000 0.00000 -0.00007 -0.00007 3.12217 D40 -1.84506 0.00000 0.00000 0.00012 0.00012 -1.84494 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.207828D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 -DE/DX = 0.0 ! ! R2 R(1,6) 1.487 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3872 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4877 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,11) 1.34 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0806 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(12,13) 1.08 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2466 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.4021 -DE/DX = 0.0 ! ! A3 A(6,1,12) 123.3447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6324 -DE/DX = 0.0 ! ! A5 A(1,2,7) 116.2525 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.4424 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7077 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.5005 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.3797 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.956 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4225 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.9607 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5471 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.9699 -DE/DX = 0.0 ! ! A15 A(4,5,19) 95.8801 -DE/DX = 0.0 ! ! A16 A(6,5,10) 117.2152 -DE/DX = 0.0 ! ! A17 A(6,5,19) 93.5245 -DE/DX = 0.0 ! ! A18 A(10,5,19) 95.5938 -DE/DX = 0.0 ! ! A19 A(1,6,5) 115.1683 -DE/DX = 0.0 ! ! A20 A(1,6,11) 124.1198 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.708 -DE/DX = 0.0 ! ! A22 A(6,11,15) 123.5074 -DE/DX = 0.0 ! ! A23 A(6,11,16) 123.4153 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0771 -DE/DX = 0.0 ! ! A25 A(1,12,13) 123.2969 -DE/DX = 0.0 ! ! A26 A(1,12,14) 123.6917 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6961 -DE/DX = 0.0 ! ! A29 A(5,19,17) 120.0816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.291 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 174.1976 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 151.8113 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -6.7001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.7368 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 178.5453 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.8196 -DE/DX = 0.0 ! ! D8 D(12,1,6,11) -0.5374 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 1.1358 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) -179.4558 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -179.8362 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) -0.4278 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 28.1665 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -159.2468 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -174.2332 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) -1.6465 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.2775 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 172.0506 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -171.3927 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -0.6196 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.4678 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 167.1104 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) 66.9682 -DE/DX = 0.0 ! ! D24 D(9,4,5,6) 158.8112 -DE/DX = 0.0 ! ! D25 D(9,4,5,10) -3.6106 -DE/DX = 0.0 ! ! D26 D(9,4,5,19) -103.7528 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 29.3281 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) -149.9807 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) -167.6009 -DE/DX = 0.0 ! ! D30 D(10,5,6,11) 13.0902 -DE/DX = 0.0 ! ! D31 D(19,5,6,1) -69.4668 -DE/DX = 0.0 ! ! D32 D(19,5,6,11) 111.2244 -DE/DX = 0.0 ! ! D33 D(4,5,19,17) -64.1873 -DE/DX = 0.0 ! ! D34 D(6,5,19,17) 56.0134 -DE/DX = 0.0 ! ! D35 D(10,5,19,17) 173.8159 -DE/DX = 0.0 ! ! D36 D(1,6,11,15) 179.5267 -DE/DX = 0.0 ! ! D37 D(1,6,11,16) -0.3528 -DE/DX = 0.0 ! ! D38 D(5,6,11,15) -1.2289 -DE/DX = 0.0 ! ! D39 D(5,6,11,16) 178.8915 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) -105.7139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715208 0.845117 0.687022 2 6 0 0.270387 0.054324 1.456377 3 6 0 0.110731 -1.319173 1.568075 4 6 0 -0.554053 -2.030596 0.548242 5 6 0 -1.005920 -1.315863 -0.558583 6 6 0 -1.414172 0.105589 -0.397246 7 1 0 0.862584 0.603120 2.189310 8 1 0 0.597211 -1.869142 2.374234 9 1 0 -0.573855 -3.114808 0.558264 10 1 0 -1.335596 -1.830415 -1.463234 11 6 0 -2.358684 0.639723 -1.183474 12 6 0 -0.958389 2.131938 0.977275 13 1 0 -0.448409 2.669062 1.763338 14 1 0 -1.674790 2.740577 0.446363 15 1 0 -2.855216 0.095034 -1.973737 16 1 0 -2.700992 1.661696 -1.093088 17 16 0 1.626401 -0.001424 -0.432719 18 8 0 1.996907 1.364584 -0.609107 19 8 0 0.734841 -0.863710 -1.224534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479411 0.000000 3 C 2.478423 1.387249 0.000000 4 C 2.883567 2.418947 1.410007 0.000000 5 C 2.511151 2.750715 2.401997 1.392870 0.000000 6 C 1.486974 2.505251 2.866664 2.489385 1.487691 7 H 2.191999 1.090443 2.155557 3.411221 3.837280 8 H 3.454899 2.156153 1.090423 2.164653 3.387854 9 H 3.964538 3.400404 2.170871 1.084439 2.161071 10 H 3.488116 3.828256 3.397360 2.167236 1.091716 11 C 2.498390 3.771408 4.184053 3.658706 2.458612 12 C 1.341377 2.460876 3.660906 4.204076 3.774712 13 H 2.134576 2.729056 4.031970 4.855348 4.645617 14 H 2.138103 3.466958 4.574701 4.902094 4.232258 15 H 3.495983 4.640768 4.831279 4.021695 2.722717 16 H 2.789074 4.232317 4.886016 4.575624 3.467683 17 S 2.730126 2.326062 2.834942 3.135954 2.944945 18 O 3.050470 2.993974 3.937046 4.401603 4.025459 19 O 2.945637 2.871548 2.897520 2.483064 1.917858 6 7 8 9 10 6 C 0.000000 7 H 3.481584 0.000000 8 H 3.953015 2.493331 0.000000 9 H 3.462670 4.306583 2.494158 0.000000 10 H 2.211473 4.908682 4.296905 2.513238 0.000000 11 C 1.339983 4.664073 5.262034 4.507301 2.688225 12 C 2.490611 2.668756 4.514425 5.277479 4.668898 13 H 3.488871 2.483600 4.697000 5.909407 5.607420 14 H 2.778986 3.747647 5.488915 5.959036 4.965438 15 H 2.135894 5.604565 5.889150 4.681743 2.505437 16 H 2.135784 4.959213 5.947040 5.483308 3.767778 17 S 3.042663 2.797129 3.525137 3.939078 3.630508 18 O 3.642172 3.114106 4.616975 5.294953 4.695010 19 O 2.498440 3.717828 3.739113 3.155708 2.297434 11 12 13 14 15 11 C 0.000000 12 C 2.975966 0.000000 13 H 4.055992 1.080035 0.000000 14 H 2.745482 1.079601 1.800985 0.000000 15 H 1.080623 4.056526 5.136543 3.774810 0.000000 16 H 1.081561 2.746671 3.774664 2.141725 1.803817 17 S 4.105557 3.635995 4.032245 4.380550 4.740140 18 O 4.452695 3.440817 3.648250 4.060633 5.197795 19 O 3.439751 4.085206 4.775766 4.646408 3.790647 16 17 18 19 16 H 0.000000 17 S 4.682776 0.000000 18 O 4.732101 1.426312 0.000000 19 O 4.266135 1.471525 2.633791 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 -0.775982 0.800567 0.682215 2 6 0 0.270233 0.097494 1.456671 3 6 0 0.217124 -1.282723 1.585667 4 6 0 -0.394529 -2.055738 0.577476 5 6 0 -0.903933 -1.391635 -0.535880 6 6 0 -1.419776 -0.003894 -0.389914 7 1 0 0.821019 0.699240 2.180275 8 1 0 0.747306 -1.783626 2.396237 9 1 0 -0.330815 -3.138055 0.600685 10 1 0 -1.196216 -1.941182 -1.432770 11 6 0 -2.405340 0.446249 -1.178323 12 6 0 -1.116432 2.068377 0.957979 13 1 0 -0.646533 2.652822 1.735215 14 1 0 -1.879399 2.613502 0.422948 15 1 0 -2.861263 -0.144756 -1.959727 16 1 0 -2.824948 1.439916 -1.098768 17 16 0 1.619874 0.122779 -0.437636 18 8 0 1.883557 1.510941 -0.632165 19 8 0 0.794528 -0.815254 -1.214994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954749 1.1016504 0.9364686 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.12207 -0.26233 -0.25375 -0.26370 -0.35630 2 1PX 0.03358 -0.00493 0.00987 0.11115 -0.06796 3 1PY -0.03009 0.07158 0.01764 -0.11335 -0.12600 4 1PZ -0.01255 0.01808 0.00648 0.07668 -0.13453 5 2 C 1S 0.13613 -0.25192 -0.18785 0.16744 -0.33901 6 1PX -0.00151 0.06306 0.05363 0.03938 0.04867 7 1PY -0.01139 0.07124 0.01116 -0.16974 -0.05827 8 1PZ -0.05514 0.04924 0.02276 0.03358 0.00312 9 3 C 1S 0.09750 -0.28305 -0.16294 0.39602 -0.11295 10 1PX -0.00429 0.03996 0.03123 -0.01927 -0.03164 11 1PY 0.03262 -0.04337 -0.03445 -0.00731 -0.12226 12 1PZ -0.03772 0.08731 0.03376 -0.06431 -0.04833 13 4 C 1S 0.07804 -0.28542 -0.14943 0.33856 0.18681 14 1PX 0.00906 -0.00758 0.01283 0.05064 -0.06064 15 1PY 0.04381 -0.11363 -0.05612 0.06452 0.01345 16 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11476 17 5 C 1S 0.08535 -0.30690 -0.16303 0.07351 0.37937 18 1PX 0.02478 -0.03351 0.03789 0.08471 -0.03942 19 1PY 0.03189 -0.05140 -0.02828 -0.11765 0.01501 20 1PZ 0.02667 -0.07935 -0.05412 0.10504 0.00061 21 6 C 1S 0.09644 -0.29671 -0.24429 -0.34325 0.25807 22 1PX 0.03862 -0.04826 0.00090 0.09984 -0.08180 23 1PY -0.00441 0.03579 -0.00904 -0.13128 -0.13769 24 1PZ 0.01846 -0.03499 -0.02842 0.05446 -0.14813 25 7 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 26 8 H 1S 0.02571 -0.08307 -0.04976 0.15432 -0.04954 27 9 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07648 28 10 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17540 29 11 C 1S 0.02796 -0.12918 -0.14398 -0.36940 0.27122 30 1PX 0.01888 -0.05783 -0.04949 -0.08634 0.05892 31 1PY -0.00558 0.02881 0.01939 0.01332 -0.08018 32 1PZ 0.01252 -0.04590 -0.04694 -0.07873 0.02174 33 12 C 1S 0.04180 -0.10384 -0.14568 -0.28325 -0.36016 34 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05871 35 1PY -0.02798 0.06515 0.07022 0.08497 0.10815 36 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 37 13 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 38 14 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 39 15 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12841 40 16 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 41 17 S 1S 0.61124 0.09347 0.11894 -0.00069 -0.01375 42 1PX -0.10426 0.14124 -0.14537 0.02204 0.02977 43 1PY 0.13465 0.27099 -0.30287 0.02925 0.03421 44 1PZ -0.12865 -0.01758 -0.14970 0.05175 -0.03984 45 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 46 1D+1 0.02007 -0.00939 0.03637 -0.00885 0.00191 47 1D-1 0.01505 -0.02116 0.04635 -0.00977 -0.00683 48 1D+2 -0.05948 -0.04308 0.01943 -0.00414 -0.00795 49 1D-2 0.05839 0.00226 0.02862 -0.00222 0.00451 50 18 O 1S 0.47368 0.42963 -0.33878 0.05214 0.09466 51 1PX -0.07193 -0.01591 0.00632 0.00253 0.00487 52 1PY -0.25712 -0.15231 0.07581 -0.01189 -0.02036 53 1PZ 0.02069 0.02006 -0.03885 0.01026 -0.00906 54 19 O 1S 0.37404 -0.27267 0.59731 -0.10082 0.01966 55 1PX 0.09394 0.01976 0.13302 -0.02326 -0.05901 56 1PY 0.16054 -0.01285 0.12030 -0.03724 -0.02316 57 1PZ 0.11543 -0.08209 0.09270 0.00980 0.00277 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.14364 -0.12559 -0.21662 -0.03473 -0.20506 2 1PX 0.04414 -0.13574 0.14326 0.08776 -0.13449 3 1PY -0.15775 0.24441 0.14889 0.02411 0.07248 4 1PZ -0.02109 0.00192 0.22552 0.04798 -0.10414 5 2 C 1S 0.26472 -0.26041 0.27558 0.04583 -0.13658 6 1PX 0.06618 0.04454 0.12062 0.06004 0.12146 7 1PY -0.15823 -0.10307 0.05338 0.10342 -0.22551 8 1PZ 0.07082 0.06083 0.16306 -0.06815 0.08528 9 3 C 1S 0.29883 0.26217 -0.04297 -0.15155 0.21144 10 1PX 0.07644 -0.01650 0.08192 -0.01038 0.11089 11 1PY 0.13492 -0.25075 0.19090 0.00725 0.01524 12 1PZ 0.09299 -0.02093 0.09139 -0.08066 0.13660 13 4 C 1S -0.24214 0.32344 -0.10589 0.11439 -0.23693 14 1PX 0.09568 0.09883 -0.06963 -0.05355 0.02410 15 1PY 0.02695 -0.08058 -0.00928 -0.05519 0.13168 16 1PZ 0.19830 0.16183 -0.17870 -0.08841 0.07239 17 5 C 1S -0.33546 -0.18359 0.25068 0.03587 0.13538 18 1PX -0.05836 0.05450 -0.02303 -0.03267 -0.13169 19 1PY 0.12474 -0.14168 -0.12685 -0.11892 0.20567 20 1PZ -0.05989 0.06648 -0.16671 0.07627 -0.11323 21 6 C 1S 0.11452 -0.15043 -0.23553 -0.10149 0.18764 22 1PX -0.15809 -0.17226 -0.10649 -0.04911 0.04393 23 1PY 0.10557 0.14105 -0.17721 -0.00790 -0.17910 24 1PZ -0.11528 -0.08505 -0.21663 -0.03610 -0.06268 25 7 H 1S 0.11424 -0.11201 0.24348 0.04734 -0.06642 26 8 H 1S 0.15837 0.17143 -0.00710 -0.11081 0.18937 27 9 H 1S -0.11858 0.19702 -0.04710 0.08135 -0.18727 28 10 H 1S -0.14882 -0.07830 0.24036 0.01708 0.07499 29 11 C 1S 0.37685 0.25398 0.17506 0.10573 -0.22436 30 1PX 0.01631 -0.06091 -0.11027 -0.06738 0.15780 31 1PY -0.00807 0.06977 -0.04452 0.01533 -0.12659 32 1PZ 0.01200 -0.02090 -0.14253 -0.05517 0.09118 33 12 C 1S -0.31329 0.32633 0.18664 -0.00419 0.24493 34 1PX -0.01843 -0.05539 0.03903 0.02797 -0.09308 35 1PY 0.03381 0.06700 0.13314 0.01890 0.20261 36 1PZ 0.00026 -0.01790 0.10705 0.02074 0.00348 37 13 H 1S -0.13801 0.15016 0.18450 0.01920 0.16158 38 14 H 1S -0.12192 0.20297 0.08705 -0.00998 0.20651 39 15 H 1S 0.16671 0.11900 0.18435 0.08556 -0.14790 40 16 H 1S 0.16067 0.17272 0.08386 0.07089 -0.19840 41 17 S 1S 0.04862 -0.00908 -0.07791 0.48626 0.16514 42 1PX -0.00663 0.04608 0.00324 -0.00173 0.02102 43 1PY -0.02471 -0.02005 0.01870 -0.05945 -0.01557 44 1PZ 0.02892 -0.06762 0.04457 0.06961 -0.00786 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 47 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05660 0.04159 0.08321 -0.46898 -0.14909 51 1PX 0.00089 0.01636 0.00747 -0.04840 -0.00601 52 1PY -0.00395 -0.00394 0.03588 -0.22338 -0.09511 53 1PZ 0.00642 -0.01891 0.01489 0.05225 0.00176 54 19 O 1S -0.05033 0.05062 0.13596 -0.46264 -0.15590 55 1PX 0.06763 0.08123 -0.09721 0.18365 0.01979 56 1PY 0.04201 -0.00061 -0.08558 0.16085 0.08154 57 1PZ -0.00740 -0.02128 -0.03068 0.16084 0.04602 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.10777 0.00371 -0.20189 0.07748 0.01244 2 1PX 0.01858 -0.20462 -0.02357 -0.15941 0.02569 3 1PY -0.13195 0.01901 -0.13041 0.00002 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-0.05160 -0.07817 44 1PZ 0.22378 0.05495 0.19164 -0.01760 -0.04101 45 1D 0 -0.02785 -0.01572 -0.01900 -0.00639 0.01883 46 1D+1 -0.00694 -0.00166 -0.01653 -0.00018 -0.00071 47 1D-1 0.03850 0.01424 0.04613 0.00329 0.00693 48 1D+2 -0.01764 -0.01376 -0.01095 0.00042 0.02012 49 1D-2 0.04271 0.02791 0.04998 0.00845 0.00591 50 18 O 1S 0.15558 -0.02205 0.11524 0.02896 0.04480 51 1PX 0.18862 0.15493 0.36814 0.03619 0.13902 52 1PY 0.18129 -0.07418 0.10709 0.03685 0.07090 53 1PZ 0.18300 0.09336 0.19438 -0.02584 -0.06805 54 19 O 1S -0.03165 0.06164 0.01909 -0.03926 -0.03519 55 1PX 0.14945 0.02175 0.22500 0.03981 0.08640 56 1PY -0.22486 -0.11544 -0.27637 -0.01797 0.03497 57 1PZ 0.30930 0.03268 0.14432 0.08261 -0.03472 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01098 -0.05921 -0.01309 0.00027 0.02217 2 1PX -0.04339 -0.19064 -0.05800 0.34508 -0.21438 3 1PY -0.04396 0.19173 -0.08702 0.12201 -0.15441 4 1PZ 0.15221 0.04065 0.38588 -0.00609 -0.05711 5 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0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 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 6.610833 Mulliken charges: 1 1 C 0.069572 2 C -0.345800 3 C -0.005661 4 C -0.339803 5 C 0.122758 6 C -0.021843 7 H 0.167766 8 H 0.136607 9 H 0.166726 10 H 0.143172 11 C -0.319875 12 C -0.358011 13 H 0.161016 14 H 0.158951 15 H 0.156597 16 H 0.161126 17 S 1.169952 18 O -0.612418 19 O -0.610833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069572 2 C -0.178034 3 C 0.130946 4 C -0.173076 5 C 0.265930 6 C -0.021843 11 C -0.002152 12 C -0.038044 17 S 1.169952 18 O -0.612418 19 O -0.610833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= -1.0778 Z= 1.4842 Tot= 1.9349 N-N= 3.495554144551D+02 E-N=-6.274446593355D+02 KE=-3.453929339340D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168411 -0.927403 2 O -1.107197 -1.027389 3 O -1.071309 -0.931027 4 O -1.014354 -1.021959 5 O -0.990057 -1.003303 6 O -0.899026 -0.909160 7 O -0.848099 -0.862475 8 O -0.772123 -0.773505 9 O -0.748550 -0.638211 10 O -0.716585 -0.719272 11 O -0.633577 -0.629358 12 O -0.607321 -0.580558 13 O -0.601200 -0.604277 14 O -0.586707 -0.497761 15 O -0.546542 -0.405670 16 O -0.539331 -0.464977 17 O -0.525064 -0.511760 18 O -0.518667 -0.434570 19 O -0.510342 -0.528879 20 O -0.490992 -0.485150 21 O -0.471884 -0.380354 22 O -0.454004 -0.435142 23 O -0.443487 -0.394767 24 O -0.433311 -0.382290 25 O -0.426181 -0.355286 26 O -0.402674 -0.386101 27 O -0.369117 -0.361202 28 O -0.350109 -0.281333 29 O -0.307683 -0.336508 30 V -0.030770 -0.282000 31 V -0.015048 -0.177740 32 V 0.022352 -0.140901 33 V 0.028399 -0.244933 34 V 0.044692 -0.247384 35 V 0.084179 -0.212004 36 V 0.101585 -0.068025 37 V 0.133936 -0.221186 38 V 0.138734 -0.224530 39 V 0.152073 -0.239699 40 V 0.166333 -0.180796 41 V 0.173050 -0.214223 42 V 0.188409 -0.249075 43 V 0.195937 -0.212920 44 V 0.208029 -0.210119 45 V 0.209866 -0.233961 46 V 0.211691 -0.217181 47 V 0.214690 -0.225431 48 V 0.219738 -0.241869 49 V 0.222779 -0.243514 50 V 0.227004 -0.244670 51 V 0.228416 -0.232245 52 V 0.238944 -0.253143 53 V 0.275043 -0.067952 54 V 0.285029 -0.126672 55 V 0.290429 -0.107164 56 V 0.297710 -0.108782 57 V 0.326592 -0.045361 Total kinetic energy from orbitals=-3.453929339340D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|AOZ15|26-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.7152083062, 0.8451169094,0.6870220019|C,0.2703867625,0.0543239278,1.4563765259|C,0 .1107307888,-1.3191727812,1.5680746551|C,-0.554053458,-2.030596267,0.5 482417609|C,-1.0059196677,-1.3158630335,-0.5585827046|C,-1.414172307,0 .1055886537,-0.3972462164|H,0.8625837092,0.6031199442,2.1893102179|H,0 .5972109187,-1.8691421387,2.3742336175|H,-0.5738551902,-3.1148079425,0 .5582636663|H,-1.3355955273,-1.830414856,-1.4632336492|C,-2.3586835444 ,0.6397225421,-1.183474402|C,-0.9583891929,2.1319383764,0.977275279|H, -0.4484086075,2.6690620826,1.763337666|H,-1.6747902764,2.7405770364,0. 4463629862|H,-2.8552158481,0.0950339227,-1.9737373779|H,-2.7009924413, 1.6616958656,-1.0930881616|S,1.6264008633,-0.0014242836,-0.4327194668| O,1.9969074643,1.3645835379,-0.6091074315|O,0.7348408604,-0.8637104963 ,-1.2245339666||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8 .376e-009|RMSF=1.829e-006|Dipole=-0.2767736,-0.4111601,0.57779|PG=C01 [X(C8H8O2S1)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 15:14:44 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_exo\aoz15_ex_3_extra_exo_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7152083062,0.8451169094,0.6870220019 C,0,0.2703867625,0.0543239278,1.4563765259 C,0,0.1107307888,-1.3191727812,1.5680746551 C,0,-0.554053458,-2.030596267,0.5482417609 C,0,-1.0059196677,-1.3158630335,-0.5585827046 C,0,-1.414172307,0.1055886537,-0.3972462164 H,0,0.8625837092,0.6031199442,2.1893102179 H,0,0.5972109187,-1.8691421387,2.3742336175 H,0,-0.5738551902,-3.1148079425,0.5582636663 H,0,-1.3355955273,-1.830414856,-1.4632336492 C,0,-2.3586835444,0.6397225421,-1.183474402 C,0,-0.9583891929,2.1319383764,0.977275279 H,0,-0.4484086075,2.6690620826,1.763337666 H,0,-1.6747902764,2.7405770364,0.4463629862 H,0,-2.8552158481,0.0950339227,-1.9737373779 H,0,-2.7009924413,1.6616958656,-1.0930881616 S,0,1.6264008633,-0.0014242836,-0.4327194668 O,0,1.9969074643,1.3645835379,-0.6091074315 O,0,0.7348408604,-0.8637104963,-1.2245339666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.487 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3414 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3872 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.41 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4877 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9179 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.34 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.08 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.2466 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.4021 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 123.3447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6324 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 116.2525 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.4424 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7077 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 120.5005 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.3797 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.956 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.4225 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.9607 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5471 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.9699 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 95.8801 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 117.2152 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 93.5245 calculate D2E/DX2 analytically ! ! A18 A(10,5,19) 95.5938 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.1683 calculate D2E/DX2 analytically ! ! A20 A(1,6,11) 124.1198 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.708 calculate D2E/DX2 analytically ! ! A22 A(6,11,15) 123.5074 calculate D2E/DX2 analytically ! ! A23 A(6,11,16) 123.4153 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 123.2969 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 123.6917 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6961 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 120.0816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -27.291 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 174.1976 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 151.8113 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -6.7001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.7368 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 178.5453 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -179.8196 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,11) -0.5374 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) 1.1358 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) -179.4558 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) -179.8362 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) -0.4278 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 28.1665 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -159.2468 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -174.2332 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) -1.6465 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 1.2775 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 172.0506 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -171.3927 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -0.6196 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -30.4678 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 167.1104 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) 66.9682 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,6) 158.8112 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,10) -3.6106 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,19) -103.7528 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 29.3281 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) -149.9807 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,1) -167.6009 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,11) 13.0902 calculate D2E/DX2 analytically ! ! D31 D(19,5,6,1) -69.4668 calculate D2E/DX2 analytically ! ! D32 D(19,5,6,11) 111.2244 calculate D2E/DX2 analytically ! ! D33 D(4,5,19,17) -64.1873 calculate D2E/DX2 analytically ! ! D34 D(6,5,19,17) 56.0134 calculate D2E/DX2 analytically ! ! D35 D(10,5,19,17) 173.8159 calculate D2E/DX2 analytically ! ! D36 D(1,6,11,15) 179.5267 calculate D2E/DX2 analytically ! ! D37 D(1,6,11,16) -0.3528 calculate D2E/DX2 analytically ! ! D38 D(5,6,11,15) -1.2289 calculate D2E/DX2 analytically ! ! D39 D(5,6,11,16) 178.8915 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) -105.7139 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 -0.715208 0.845117 0.687022 2 6 0 0.270387 0.054324 1.456377 3 6 0 0.110731 -1.319173 1.568075 4 6 0 -0.554053 -2.030596 0.548242 5 6 0 -1.005920 -1.315863 -0.558583 6 6 0 -1.414172 0.105589 -0.397246 7 1 0 0.862584 0.603120 2.189310 8 1 0 0.597211 -1.869142 2.374234 9 1 0 -0.573855 -3.114808 0.558264 10 1 0 -1.335596 -1.830415 -1.463234 11 6 0 -2.358684 0.639723 -1.183474 12 6 0 -0.958389 2.131938 0.977275 13 1 0 -0.448409 2.669062 1.763338 14 1 0 -1.674790 2.740577 0.446363 15 1 0 -2.855216 0.095034 -1.973737 16 1 0 -2.700992 1.661696 -1.093088 17 16 0 1.626401 -0.001424 -0.432719 18 8 0 1.996907 1.364584 -0.609107 19 8 0 0.734841 -0.863710 -1.224534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479411 0.000000 3 C 2.478423 1.387249 0.000000 4 C 2.883567 2.418947 1.410007 0.000000 5 C 2.511151 2.750715 2.401997 1.392870 0.000000 6 C 1.486974 2.505251 2.866664 2.489385 1.487691 7 H 2.191999 1.090443 2.155557 3.411221 3.837280 8 H 3.454899 2.156153 1.090423 2.164653 3.387854 9 H 3.964538 3.400404 2.170871 1.084439 2.161071 10 H 3.488116 3.828256 3.397360 2.167236 1.091716 11 C 2.498390 3.771408 4.184053 3.658706 2.458612 12 C 1.341377 2.460876 3.660906 4.204076 3.774712 13 H 2.134576 2.729056 4.031970 4.855348 4.645617 14 H 2.138103 3.466958 4.574701 4.902094 4.232258 15 H 3.495983 4.640768 4.831279 4.021695 2.722717 16 H 2.789074 4.232317 4.886016 4.575624 3.467683 17 S 2.730126 2.326062 2.834942 3.135954 2.944945 18 O 3.050470 2.993974 3.937046 4.401603 4.025459 19 O 2.945637 2.871548 2.897520 2.483064 1.917858 6 7 8 9 10 6 C 0.000000 7 H 3.481584 0.000000 8 H 3.953015 2.493331 0.000000 9 H 3.462670 4.306583 2.494158 0.000000 10 H 2.211473 4.908682 4.296905 2.513238 0.000000 11 C 1.339983 4.664073 5.262034 4.507301 2.688225 12 C 2.490611 2.668756 4.514425 5.277479 4.668898 13 H 3.488871 2.483600 4.697000 5.909407 5.607420 14 H 2.778986 3.747647 5.488915 5.959036 4.965438 15 H 2.135894 5.604565 5.889150 4.681743 2.505437 16 H 2.135784 4.959213 5.947040 5.483308 3.767778 17 S 3.042663 2.797129 3.525137 3.939078 3.630508 18 O 3.642172 3.114106 4.616975 5.294953 4.695010 19 O 2.498440 3.717828 3.739113 3.155708 2.297434 11 12 13 14 15 11 C 0.000000 12 C 2.975966 0.000000 13 H 4.055992 1.080035 0.000000 14 H 2.745482 1.079601 1.800985 0.000000 15 H 1.080623 4.056526 5.136543 3.774810 0.000000 16 H 1.081561 2.746671 3.774664 2.141725 1.803817 17 S 4.105557 3.635995 4.032245 4.380550 4.740140 18 O 4.452695 3.440817 3.648250 4.060633 5.197795 19 O 3.439751 4.085206 4.775766 4.646408 3.790647 16 17 18 19 16 H 0.000000 17 S 4.682776 0.000000 18 O 4.732101 1.426312 0.000000 19 O 4.266135 1.471525 2.633791 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 -0.775982 0.800567 0.682215 2 6 0 0.270233 0.097494 1.456671 3 6 0 0.217124 -1.282723 1.585667 4 6 0 -0.394529 -2.055738 0.577476 5 6 0 -0.903933 -1.391635 -0.535880 6 6 0 -1.419776 -0.003894 -0.389914 7 1 0 0.821019 0.699240 2.180275 8 1 0 0.747306 -1.783626 2.396237 9 1 0 -0.330815 -3.138055 0.600685 10 1 0 -1.196216 -1.941182 -1.432770 11 6 0 -2.405340 0.446249 -1.178323 12 6 0 -1.116432 2.068377 0.957979 13 1 0 -0.646533 2.652822 1.735215 14 1 0 -1.879399 2.613502 0.422948 15 1 0 -2.861263 -0.144756 -1.959727 16 1 0 -2.824948 1.439916 -1.098768 17 16 0 1.619874 0.122779 -0.437636 18 8 0 1.883557 1.510941 -0.632165 19 8 0 0.794528 -0.815254 -1.214994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954749 1.1016504 0.9364686 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.466392718297 1.512852475740 1.289200195090 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 0.510666418965 0.184237373202 2.752708713580 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 0.410304324212 -2.423994910943 2.996475502577 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.745551225597 -3.884782431250 1.091270687938 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 -1.708185761613 -2.629809109240 -1.012666917044 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 -2.682987967825 -0.007359247963 -0.736830191097 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 1.551501322746 1.321372345035 4.120121920833 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 1.412203305240 -3.370565293901 4.528231284918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.625149034591 -5.930064488423 1.135130580148 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.260520151400 -3.668302602535 -2.707543588499 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -4.545434302147 0.843288511438 -2.226708134958 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 C12 Shell 12 SP 6 bf 33 - 36 -2.109750377072 3.908665472253 1.810318631891 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 H13 Shell 13 S 6 bf 37 - 37 -1.221770592346 5.013107214030 3.279080806191 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 -3.551550090282 4.938803082740 0.799256389097 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 -5.407003951575 -0.273549628761 -3.703348088557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.338377803199 2.721047791927 -2.076370534255 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 3.061117998640 0.232018194494 -0.827011251327 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 3.559405943083 2.855265157532 -1.194617907053 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 1.501440141093 -1.540606198962 -2.296005802509 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 349.5554144551 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\TS_exo\aoz15_ex_3_extra_exo_TS.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) = 0.953540213175E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-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=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.12207 -0.26233 -0.25375 -0.26370 -0.35630 2 1PX 0.03358 -0.00493 0.00987 0.11115 -0.06796 3 1PY -0.03009 0.07158 0.01764 -0.11335 -0.12600 4 1PZ -0.01255 0.01808 0.00648 0.07668 -0.13453 5 2 C 1S 0.13613 -0.25192 -0.18785 0.16744 -0.33901 6 1PX -0.00151 0.06306 0.05363 0.03938 0.04867 7 1PY -0.01139 0.07124 0.01116 -0.16974 -0.05827 8 1PZ -0.05514 0.04924 0.02276 0.03358 0.00312 9 3 C 1S 0.09750 -0.28305 -0.16294 0.39602 -0.11295 10 1PX -0.00429 0.03996 0.03123 -0.01927 -0.03164 11 1PY 0.03262 -0.04337 -0.03445 -0.00731 -0.12226 12 1PZ -0.03772 0.08731 0.03376 -0.06431 -0.04833 13 4 C 1S 0.07804 -0.28542 -0.14943 0.33856 0.18681 14 1PX 0.00906 -0.00758 0.01283 0.05064 -0.06064 15 1PY 0.04381 -0.11363 -0.05612 0.06452 0.01345 16 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11476 17 5 C 1S 0.08535 -0.30690 -0.16303 0.07351 0.37937 18 1PX 0.02478 -0.03351 0.03789 0.08471 -0.03942 19 1PY 0.03189 -0.05140 -0.02828 -0.11765 0.01501 20 1PZ 0.02667 -0.07935 -0.05412 0.10504 0.00061 21 6 C 1S 0.09644 -0.29671 -0.24429 -0.34325 0.25807 22 1PX 0.03862 -0.04826 0.00090 0.09984 -0.08180 23 1PY -0.00441 0.03579 -0.00904 -0.13128 -0.13769 24 1PZ 0.01846 -0.03499 -0.02842 0.05446 -0.14813 25 7 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 26 8 H 1S 0.02571 -0.08307 -0.04976 0.15432 -0.04954 27 9 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07648 28 10 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17540 29 11 C 1S 0.02796 -0.12918 -0.14398 -0.36940 0.27122 30 1PX 0.01888 -0.05783 -0.04949 -0.08634 0.05892 31 1PY -0.00558 0.02881 0.01939 0.01332 -0.08018 32 1PZ 0.01252 -0.04590 -0.04694 -0.07873 0.02174 33 12 C 1S 0.04180 -0.10384 -0.14568 -0.28325 -0.36016 34 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05871 35 1PY -0.02798 0.06515 0.07022 0.08497 0.10815 36 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 37 13 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 38 14 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 39 15 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12841 40 16 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 41 17 S 1S 0.61124 0.09347 0.11894 -0.00069 -0.01375 42 1PX -0.10426 0.14124 -0.14537 0.02204 0.02977 43 1PY 0.13465 0.27099 -0.30287 0.02925 0.03421 44 1PZ -0.12865 -0.01758 -0.14970 0.05175 -0.03984 45 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 46 1D+1 0.02007 -0.00939 0.03637 -0.00885 0.00191 47 1D-1 0.01505 -0.02116 0.04635 -0.00977 -0.00683 48 1D+2 -0.05948 -0.04308 0.01943 -0.00414 -0.00795 49 1D-2 0.05839 0.00226 0.02862 -0.00222 0.00451 50 18 O 1S 0.47368 0.42963 -0.33878 0.05214 0.09466 51 1PX -0.07193 -0.01591 0.00632 0.00253 0.00487 52 1PY -0.25712 -0.15231 0.07581 -0.01189 -0.02036 53 1PZ 0.02069 0.02006 -0.03885 0.01026 -0.00906 54 19 O 1S 0.37404 -0.27267 0.59731 -0.10082 0.01966 55 1PX 0.09394 0.01976 0.13302 -0.02326 -0.05901 56 1PY 0.16054 -0.01285 0.12030 -0.03724 -0.02316 57 1PZ 0.11543 -0.08209 0.09270 0.00980 0.00277 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.14364 -0.12559 -0.21662 -0.03473 -0.20506 2 1PX 0.04414 -0.13574 0.14326 0.08776 -0.13449 3 1PY -0.15775 0.24441 0.14889 0.02411 0.07248 4 1PZ -0.02109 0.00192 0.22552 0.04798 -0.10414 5 2 C 1S 0.26472 -0.26041 0.27558 0.04583 -0.13658 6 1PX 0.06618 0.04454 0.12062 0.06004 0.12146 7 1PY -0.15823 -0.10307 0.05338 0.10342 -0.22551 8 1PZ 0.07082 0.06083 0.16306 -0.06815 0.08528 9 3 C 1S 0.29883 0.26217 -0.04297 -0.15155 0.21144 10 1PX 0.07644 -0.01650 0.08192 -0.01038 0.11089 11 1PY 0.13492 -0.25075 0.19090 0.00725 0.01524 12 1PZ 0.09299 -0.02093 0.09139 -0.08066 0.13660 13 4 C 1S -0.24214 0.32344 -0.10589 0.11439 -0.23693 14 1PX 0.09568 0.09883 -0.06963 -0.05355 0.02410 15 1PY 0.02695 -0.08058 -0.00928 -0.05519 0.13168 16 1PZ 0.19830 0.16183 -0.17870 -0.08841 0.07239 17 5 C 1S -0.33546 -0.18359 0.25068 0.03587 0.13538 18 1PX -0.05836 0.05450 -0.02303 -0.03267 -0.13169 19 1PY 0.12474 -0.14168 -0.12685 -0.11892 0.20567 20 1PZ -0.05989 0.06648 -0.16671 0.07627 -0.11323 21 6 C 1S 0.11452 -0.15043 -0.23553 -0.10149 0.18764 22 1PX -0.15809 -0.17226 -0.10649 -0.04911 0.04393 23 1PY 0.10557 0.14105 -0.17721 -0.00790 -0.17910 24 1PZ -0.11528 -0.08505 -0.21663 -0.03610 -0.06268 25 7 H 1S 0.11424 -0.11201 0.24348 0.04734 -0.06642 26 8 H 1S 0.15837 0.17143 -0.00710 -0.11081 0.18937 27 9 H 1S -0.11858 0.19702 -0.04710 0.08135 -0.18727 28 10 H 1S -0.14882 -0.07830 0.24036 0.01708 0.07499 29 11 C 1S 0.37685 0.25398 0.17506 0.10573 -0.22436 30 1PX 0.01631 -0.06091 -0.11027 -0.06738 0.15780 31 1PY -0.00807 0.06977 -0.04452 0.01533 -0.12659 32 1PZ 0.01200 -0.02090 -0.14253 -0.05517 0.09118 33 12 C 1S -0.31329 0.32633 0.18664 -0.00419 0.24493 34 1PX -0.01843 -0.05539 0.03903 0.02797 -0.09308 35 1PY 0.03381 0.06700 0.13314 0.01890 0.20261 36 1PZ 0.00026 -0.01790 0.10705 0.02074 0.00348 37 13 H 1S -0.13801 0.15016 0.18450 0.01920 0.16158 38 14 H 1S -0.12192 0.20297 0.08705 -0.00998 0.20651 39 15 H 1S 0.16671 0.11900 0.18435 0.08556 -0.14790 40 16 H 1S 0.16067 0.17272 0.08386 0.07089 -0.19840 41 17 S 1S 0.04862 -0.00908 -0.07791 0.48626 0.16514 42 1PX -0.00663 0.04608 0.00324 -0.00173 0.02102 43 1PY -0.02471 -0.02005 0.01870 -0.05945 -0.01557 44 1PZ 0.02892 -0.06762 0.04457 0.06961 -0.00786 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 47 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05660 0.04159 0.08321 -0.46898 -0.14909 51 1PX 0.00089 0.01636 0.00747 -0.04840 -0.00601 52 1PY -0.00395 -0.00394 0.03588 -0.22338 -0.09511 53 1PZ 0.00642 -0.01891 0.01489 0.05225 0.00176 54 19 O 1S -0.05033 0.05062 0.13596 -0.46264 -0.15590 55 1PX 0.06763 0.08123 -0.09721 0.18365 0.01979 56 1PY 0.04201 -0.00061 -0.08558 0.16085 0.08154 57 1PZ -0.00740 -0.02128 -0.03068 0.16084 0.04602 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.10777 0.00371 -0.20189 0.07748 0.01244 2 1PX 0.01858 -0.20462 -0.02357 -0.15941 0.02569 3 1PY -0.13195 0.01901 -0.13041 0.00002 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-0.05160 -0.07817 44 1PZ 0.22378 0.05495 0.19164 -0.01760 -0.04101 45 1D 0 -0.02785 -0.01572 -0.01900 -0.00639 0.01883 46 1D+1 -0.00694 -0.00166 -0.01653 -0.00018 -0.00071 47 1D-1 0.03850 0.01424 0.04613 0.00329 0.00693 48 1D+2 -0.01764 -0.01376 -0.01095 0.00042 0.02012 49 1D-2 0.04271 0.02791 0.04998 0.00845 0.00591 50 18 O 1S 0.15558 -0.02205 0.11524 0.02896 0.04480 51 1PX 0.18862 0.15493 0.36814 0.03619 0.13902 52 1PY 0.18129 -0.07418 0.10709 0.03685 0.07090 53 1PZ 0.18300 0.09336 0.19438 -0.02584 -0.06805 54 19 O 1S -0.03165 0.06164 0.01909 -0.03926 -0.03519 55 1PX 0.14945 0.02175 0.22500 0.03981 0.08640 56 1PY -0.22486 -0.11544 -0.27637 -0.01797 0.03497 57 1PZ 0.30930 0.03268 0.14432 0.08261 -0.03472 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.01098 -0.05921 -0.01309 0.00027 0.02217 2 1PX -0.04339 -0.19064 -0.05800 0.34508 -0.21438 3 1PY -0.04396 0.19173 -0.08702 0.12201 -0.15441 4 1PZ 0.15221 0.04065 0.38588 -0.00609 -0.05711 5 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0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 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 6.610833 Mulliken charges: 1 1 C 0.069572 2 C -0.345800 3 C -0.005661 4 C -0.339803 5 C 0.122757 6 C -0.021843 7 H 0.167766 8 H 0.136607 9 H 0.166726 10 H 0.143173 11 C -0.319875 12 C -0.358011 13 H 0.161016 14 H 0.158951 15 H 0.156597 16 H 0.161126 17 S 1.169952 18 O -0.612418 19 O -0.610833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069572 2 C -0.178034 3 C 0.130946 4 C -0.173076 5 C 0.265930 6 C -0.021843 11 C -0.002152 12 C -0.038044 17 S 1.169952 18 O -0.612418 19 O -0.610833 APT charges: 1 1 C 0.124524 2 C -0.604799 3 C 0.316031 4 C -0.749263 5 C 0.317539 6 C -0.021284 7 H 0.180117 8 H 0.156112 9 H 0.217135 10 H 0.142616 11 C -0.384215 12 C -0.441876 13 H 0.213619 14 H 0.158401 15 H 0.211954 16 H 0.162700 17 S 1.197293 18 O -0.678064 19 O -0.518535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124524 2 C -0.424682 3 C 0.472143 4 C -0.532129 5 C 0.460155 6 C -0.021284 11 C -0.009560 12 C -0.069856 17 S 1.197293 18 O -0.678064 19 O -0.518535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= -1.0778 Z= 1.4842 Tot= 1.9349 N-N= 3.495554144551D+02 E-N=-6.274446593135D+02 KE=-3.453929339466D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168411 -0.927403 2 O -1.107197 -1.027389 3 O -1.071309 -0.931027 4 O -1.014354 -1.021959 5 O -0.990057 -1.003303 6 O -0.899026 -0.909160 7 O -0.848099 -0.862475 8 O -0.772123 -0.773505 9 O -0.748550 -0.638211 10 O -0.716585 -0.719272 11 O -0.633577 -0.629358 12 O -0.607321 -0.580558 13 O -0.601200 -0.604277 14 O -0.586707 -0.497761 15 O -0.546542 -0.405670 16 O -0.539331 -0.464977 17 O -0.525064 -0.511760 18 O -0.518667 -0.434570 19 O -0.510342 -0.528879 20 O -0.490992 -0.485150 21 O -0.471884 -0.380354 22 O -0.454004 -0.435142 23 O -0.443487 -0.394767 24 O -0.433311 -0.382290 25 O -0.426181 -0.355286 26 O -0.402674 -0.386101 27 O -0.369117 -0.361202 28 O -0.350109 -0.281333 29 O -0.307683 -0.336508 30 V -0.030770 -0.282000 31 V -0.015048 -0.177740 32 V 0.022352 -0.140901 33 V 0.028399 -0.244933 34 V 0.044692 -0.247384 35 V 0.084179 -0.212004 36 V 0.101585 -0.068025 37 V 0.133936 -0.221186 38 V 0.138734 -0.224530 39 V 0.152073 -0.239699 40 V 0.166333 -0.180796 41 V 0.173050 -0.214223 42 V 0.188409 -0.249075 43 V 0.195937 -0.212920 44 V 0.208029 -0.210119 45 V 0.209866 -0.233961 46 V 0.211691 -0.217181 47 V 0.214690 -0.225431 48 V 0.219738 -0.241869 49 V 0.222779 -0.243514 50 V 0.227004 -0.244670 51 V 0.228416 -0.232245 52 V 0.238944 -0.253143 53 V 0.275043 -0.067952 54 V 0.285029 -0.126672 55 V 0.290429 -0.107164 56 V 0.297710 -0.108782 57 V 0.326592 -0.045361 Total kinetic energy from orbitals=-3.453929339466D+01 Exact polarizability: 93.851 11.208 130.082 19.079 6.225 92.207 Approx polarizability: 69.753 17.918 123.295 17.783 5.509 75.219 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 --- -482.8327 -1.3505 -1.2075 -0.0461 0.0571 0.4560 Low frequencies --- 1.9564 53.3881 97.6004 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9091858 14.0336664 46.6152344 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 -- -482.8327 53.3881 97.6004 Red. masses -- 9.3134 4.0847 6.4754 Frc consts -- 1.2792 0.0069 0.0363 IR Inten -- 36.8315 0.2384 1.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 2 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 3 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 4 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 5 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 6 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 7 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 8 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 9 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 10 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 11 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 12 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 13 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 14 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 15 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 16 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 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 -- 146.6875 181.2488 222.1671 Red. masses -- 6.8152 10.3130 5.5512 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2149 0.3192 14.9227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 2 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 3 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 4 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 5 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 6 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 7 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 8 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 9 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 10 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 11 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 12 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 13 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 14 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 15 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 16 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 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 -- 252.8224 296.5544 327.8711 Red. masses -- 4.6263 11.4259 3.0712 Frc consts -- 0.1742 0.5920 0.1945 IR Inten -- 13.9050 40.5987 16.2941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 3 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 5 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 6 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 7 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 8 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 9 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 10 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 11 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 12 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.19 13 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 14 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 15 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 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 0.07 10 11 12 A A A Frequencies -- 334.9918 401.4654 427.4544 Red. masses -- 7.2744 2.5835 3.0201 Frc consts -- 0.4810 0.2453 0.3251 IR Inten -- 72.0501 0.0323 2.6795 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 2 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 3 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 4 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 5 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 6 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 7 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 8 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 9 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 10 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 11 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 12 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 13 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 14 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 15 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 16 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 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 -- 455.3111 490.9790 550.0965 Red. masses -- 2.7440 3.6163 3.3719 Frc consts -- 0.3352 0.5136 0.6012 IR Inten -- 7.1858 3.2490 3.2686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 5 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 6 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 7 1 -0.08 0.10 0.02 0.16 -0.03 0.05 0.02 0.13 0.17 8 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 9 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 10 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 11 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 12 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 13 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 14 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.30 15 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 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 -- 596.8179 603.7283 720.9619 Red. masses -- 1.1846 1.4056 3.5493 Frc consts -- 0.2486 0.3018 1.0870 IR Inten -- 5.4538 5.3312 5.5896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 0.22 0.08 -0.20 2 6 0.06 0.02 -0.04 0.03 0.05 0.03 -0.02 0.03 0.07 3 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 0.02 0.02 -0.07 4 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 -0.04 -0.05 0.02 5 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 0.03 0.02 6 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 -0.24 -0.09 0.20 7 1 0.15 0.03 -0.12 0.08 0.05 -0.02 -0.27 -0.03 0.31 8 1 -0.11 0.02 0.05 0.01 0.00 -0.07 0.06 0.02 -0.09 9 1 0.13 0.02 -0.04 -0.03 0.05 0.02 -0.10 -0.05 0.05 10 1 -0.08 -0.02 0.01 0.13 0.04 -0.13 0.32 0.15 -0.14 11 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 12 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 13 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 -0.30 -0.17 0.30 14 1 0.43 0.19 -0.42 0.21 0.07 -0.19 0.03 -0.02 -0.03 15 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 0.30 0.16 -0.31 16 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 -0.06 0.00 0.00 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 -- 779.3105 823.6056 840.7434 Red. masses -- 1.4030 5.1096 2.8437 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2610 0.7736 1.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 6 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 7 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 8 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 9 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 10 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 11 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 12 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 13 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 14 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 15 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 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 -- 856.1177 916.8090 947.1515 Red. masses -- 2.6354 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6293 2.7879 7.9031 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 0.01 2 6 0.03 0.00 0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 3 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 0.02 0.00 0.04 4 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 5 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 6 6 -0.01 -0.03 -0.05 -0.02 0.01 0.02 0.00 0.04 0.00 7 1 0.03 -0.06 0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 8 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 0.06 0.08 0.06 9 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 10 1 -0.06 -0.17 0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 11 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 12 6 0.00 0.05 0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 13 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 14 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 15 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 16 1 0.02 0.01 0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 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 -- 949.8964 980.5288 989.3830 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4808 2.6658 47.8398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 2 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 4 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 5 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 6 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 7 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 8 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 9 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 10 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 11 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 12 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 13 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 14 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 15 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 16 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 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 -- 1028.5598 1039.6136 1138.6269 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0455 102.9305 7.8819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 6 0.02 0.01 -0.02 0.04 0.02 -0.03 0.01 0.02 0.01 7 1 -0.06 -0.01 0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 8 1 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.11 0.05 0.10 9 1 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 10 1 0.04 0.01 -0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 11 6 -0.04 -0.02 0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 12 6 0.11 0.05 -0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 13 1 -0.44 -0.22 0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 14 1 -0.45 -0.20 0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 15 1 0.14 0.08 -0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 16 1 0.16 0.08 -0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 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 -- 1146.1841 1168.0627 1182.6677 Red. masses -- 1.4810 9.6153 1.0942 Frc consts -- 1.1464 7.7294 0.9017 IR Inten -- 31.9830 180.9354 7.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 2 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 3 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 4 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 5 6 -0.02 -0.04 -0.08 -0.09 0.00 0.03 -0.02 0.00 -0.03 6 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 7 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 8 1 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 9 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 10 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 11 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 13 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 14 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 15 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -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 -- 1243.9566 1305.8655 1328.8553 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6712 15.7652 19.1412 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 2 6 -0.03 -0.01 -0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 3 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 4 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 5 6 -0.01 -0.02 -0.04 -0.02 0.09 0.00 0.01 0.01 0.04 6 6 -0.01 0.11 0.06 -0.02 -0.04 -0.04 0.02 -0.08 -0.02 7 1 -0.30 0.56 -0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 8 1 -0.02 -0.04 -0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 9 1 0.02 -0.02 0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 10 1 0.25 -0.55 0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 11 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.02 0.00 0.02 12 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 13 1 0.08 -0.13 0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 14 1 0.01 0.08 0.06 0.06 0.26 0.19 0.10 0.41 0.31 15 1 -0.11 0.11 -0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 16 1 0.07 0.02 0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 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 -- 1344.5220 1371.1342 1433.9784 Red. masses -- 1.3759 2.4257 4.2649 Frc consts -- 1.4654 2.6868 5.1670 IR Inten -- 4.7652 26.3494 10.1706 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 2 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.18 4 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 6 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 7 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 8 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 9 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 10 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 11 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 12 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 13 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 14 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 15 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 16 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 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 -- 1491.2280 1600.3757 1761.1628 Red. masses -- 9.7039 8.6316 9.9171 Frc consts -- 12.7141 13.0253 18.1231 IR Inten -- 233.3498 50.8490 3.2550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 2 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 3 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 4 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 5 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 6 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 7 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 8 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 9 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 10 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 11 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 12 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 13 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 14 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 15 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 16 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 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 -- 1767.6351 2723.0421 2728.1413 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6739 37.0294 40.8683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 9 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 10 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 11 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 12 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 13 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 14 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 15 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 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 -- 2736.1194 2743.3518 2753.0330 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1916 23.7593 127.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 8 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 9 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 10 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 13 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 14 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 15 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 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 -- 2771.0427 2779.5121 2788.2661 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3820 220.5236 122.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 8 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 9 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 10 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 11 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 13 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 14 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.43 0.30 -0.30 15 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 16 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 1393.111701638.215851927.17756 X 0.99026 -0.11584 0.07725 Y 0.11432 0.99316 0.02379 Z -0.07948 -0.01473 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) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29547 1.10165 0.93647 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.9 (Joules/Mol) 82.36996 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.42 211.05 260.78 319.65 (Kelvin) 363.75 426.68 471.73 481.98 577.62 615.01 655.09 706.41 791.47 858.69 868.63 1037.30 1121.25 1184.98 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.23 1649.10 1680.58 1701.59 1789.77 1878.85 1911.92 1934.46 1972.75 2063.17 2145.54 2302.58 2533.92 2543.23 3917.85 3925.18 3936.66 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 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 1.271 Vibration 9 0.716 1.606 1.236 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 0.115978D-43 -43.935625 -101.165515 Total V=0 0.276635D+17 16.441906 37.858889 Vib (Bot) 0.180458D-57 -57.743625 -132.959610 Vib (Bot) 1 0.387077D+01 0.587797 1.353453 Vib (Bot) 2 0.210370D+01 0.322984 0.743697 Vib (Bot) 3 0.138363D+01 0.141019 0.324709 Vib (Bot) 4 0.110767D+01 0.044411 0.102259 Vib (Bot) 5 0.889525D+00 -0.050842 -0.117067 Vib (Bot) 6 0.770935D+00 -0.112982 -0.260152 Vib (Bot) 7 0.642526D+00 -0.192109 -0.442348 Vib (Bot) 8 0.570622D+00 -0.243652 -0.561029 Vib (Bot) 9 0.556043D+00 -0.254892 -0.586910 Vib (Bot) 10 0.443488D+00 -0.353118 -0.813085 Vib (Bot) 11 0.408428D+00 -0.388885 -0.895440 Vib (Bot) 12 0.375010D+00 -0.425958 -0.980804 Vib (Bot) 13 0.337416D+00 -0.471834 -1.086438 Vib (Bot) 14 0.285255D+00 -0.544766 -1.254370 Vib (Bot) 15 0.251012D+00 -0.600306 -1.382256 Vib (Bot) 16 0.246381D+00 -0.608394 -1.400878 Vib (V=0) 0.430434D+03 2.633907 6.064794 Vib (V=0) 1 0.440293D+01 0.643742 1.482270 Vib (V=0) 2 0.266230D+01 0.425257 0.979191 Vib (V=0) 3 0.197120D+01 0.294730 0.678642 Vib (V=0) 4 0.171529D+01 0.234338 0.539583 Vib (V=0) 5 0.152042D+01 0.181963 0.418986 Vib (V=0) 6 0.141888D+01 0.151946 0.349868 Vib (V=0) 7 0.131415D+01 0.118645 0.273190 Vib (V=0) 8 0.125869D+01 0.099918 0.230071 Vib (V=0) 9 0.124779D+01 0.096140 0.221371 Vib (V=0) 10 0.116834D+01 0.067570 0.155586 Vib (V=0) 11 0.114561D+01 0.059037 0.135938 Vib (V=0) 12 0.112501D+01 0.051155 0.117788 Vib (V=0) 13 0.110320D+01 0.042654 0.098215 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750734D+06 5.875486 13.528806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003555 0.000000215 -0.000002816 2 6 -0.000001542 0.000003095 0.000002074 3 6 0.000000651 -0.000002609 0.000001494 4 6 -0.000004212 -0.000000181 -0.000000068 5 6 -0.000003709 0.000000532 -0.000001978 6 6 0.000003770 -0.000000480 -0.000001918 7 1 0.000000448 0.000000644 -0.000000531 8 1 0.000001326 -0.000000475 -0.000000768 9 1 0.000000935 -0.000000233 0.000000482 10 1 0.000000795 0.000001259 -0.000000537 11 6 -0.000002005 -0.000000850 0.000001845 12 6 -0.000001117 -0.000000519 0.000001033 13 1 0.000000224 0.000000091 -0.000000145 14 1 -0.000000162 -0.000000026 0.000000107 15 1 0.000000190 0.000000070 -0.000000202 16 1 -0.000000244 -0.000000076 0.000000207 17 16 0.000002802 0.000004739 0.000001862 18 8 -0.000000118 0.000000686 0.000000609 19 8 -0.000001587 -0.000005883 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000001829 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006135 RMS 0.000001069 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 --- -0.07496 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 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22374 0.25906 0.26451 0.26828 Eigenvalues --- 0.26896 0.27043 0.27599 0.27924 0.28068 Eigenvalues --- 0.28525 0.36632 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62496 0.75610 0.76644 Eigenvalues --- 0.81663 Eigenvectors required to have negative eigenvalues: R12 R19 D1 D13 R6 1 0.76461 -0.23252 0.18914 -0.18350 0.16937 D14 R8 R4 D21 D3 1 -0.16461 -0.16225 -0.15558 0.15018 0.14114 Angle between quadratic step and forces= 63.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R2 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R3 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.66453 0.00000 0.00000 0.00001 0.00001 2.66454 R7 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R8 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62423 0.00000 0.00000 0.00002 0.00002 3.62425 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 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 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 A1 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A2 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A3 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A4 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A5 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A6 2.10212 0.00000 0.00000 0.00001 0.00001 2.10212 A7 2.08929 0.00000 0.00000 0.00000 0.00000 2.08930 A8 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A9 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A10 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A11 2.10177 0.00000 0.00000 -0.00001 -0.00001 2.10176 A12 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A13 2.08649 0.00000 0.00000 -0.00002 -0.00002 2.08647 A14 2.11132 0.00000 0.00000 0.00002 0.00002 2.11134 A15 1.67342 0.00000 0.00000 -0.00003 -0.00003 1.67340 A16 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A17 1.63231 0.00000 0.00000 0.00004 0.00004 1.63235 A18 1.66843 0.00000 0.00000 -0.00002 -0.00002 1.66841 A19 2.01007 0.00000 0.00000 0.00001 0.00001 2.01007 A20 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A21 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10675 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 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 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 D1 -0.47632 0.00000 0.00000 0.00007 0.00007 -0.47625 D2 3.04032 0.00000 0.00000 0.00003 0.00003 3.04035 D3 2.64961 0.00000 0.00000 0.00002 0.00002 2.64963 D4 -0.11694 0.00000 0.00000 -0.00001 -0.00001 -0.11695 D5 -0.01286 0.00000 0.00000 -0.00008 -0.00008 -0.01294 D6 3.11620 0.00000 0.00000 -0.00018 -0.00018 3.11602 D7 -3.13844 0.00000 0.00000 -0.00004 -0.00004 -3.13848 D8 -0.00938 0.00000 0.00000 -0.00014 -0.00014 -0.00952 D9 0.01982 0.00000 0.00000 0.00003 0.00003 0.01985 D10 -3.13209 0.00000 0.00000 0.00001 0.00001 -3.13208 D11 -3.13873 0.00000 0.00000 -0.00002 -0.00002 -3.13875 D12 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D13 0.49160 0.00000 0.00000 -0.00004 -0.00004 0.49156 D14 -2.77938 0.00000 0.00000 -0.00006 -0.00006 -2.77944 D15 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D16 -0.02874 0.00000 0.00000 -0.00003 -0.00003 -0.02877 D17 0.02230 0.00000 0.00000 0.00003 0.00003 0.02233 D18 3.00285 0.00000 0.00000 -0.00001 -0.00001 3.00284 D19 -2.99137 0.00000 0.00000 0.00006 0.00006 -2.99131 D20 -0.01081 0.00000 0.00000 0.00001 0.00001 -0.01080 D21 -0.53176 0.00000 0.00000 -0.00005 -0.00005 -0.53181 D22 2.91663 0.00000 0.00000 -0.00005 -0.00005 2.91657 D23 1.16882 0.00000 0.00000 -0.00002 -0.00002 1.16880 D24 2.77178 0.00000 0.00000 -0.00001 -0.00001 2.77177 D25 -0.06302 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D26 -1.81083 0.00000 0.00000 0.00003 0.00003 -1.81080 D27 0.51187 0.00000 0.00000 0.00008 0.00008 0.51195 D28 -2.61766 0.00000 0.00000 0.00018 0.00018 -2.61748 D29 -2.92519 0.00000 0.00000 0.00009 0.00009 -2.92510 D30 0.22847 0.00000 0.00000 0.00018 0.00018 0.22865 D31 -1.21242 0.00000 0.00000 0.00009 0.00009 -1.21234 D32 1.94123 0.00000 0.00000 0.00019 0.00019 1.94142 D33 -1.12028 0.00000 0.00000 -0.00009 -0.00009 -1.12037 D34 0.97762 0.00000 0.00000 -0.00011 -0.00011 0.97750 D35 3.03366 0.00000 0.00000 -0.00011 -0.00011 3.03355 D36 3.13333 0.00000 0.00000 0.00003 0.00003 3.13336 D37 -0.00616 0.00000 0.00000 0.00004 0.00004 -0.00612 D38 -0.02145 0.00000 0.00000 -0.00008 -0.00008 -0.02153 D39 3.12225 0.00000 0.00000 -0.00007 -0.00007 3.12218 D40 -1.84506 0.00000 0.00000 0.00011 0.00011 -1.84495 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.167764D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 -DE/DX = 0.0 ! ! R2 R(1,6) 1.487 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3872 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.41 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4877 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,11) 1.34 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0806 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(12,13) 1.08 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2466 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.4021 -DE/DX = 0.0 ! ! A3 A(6,1,12) 123.3447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6324 -DE/DX = 0.0 ! ! A5 A(1,2,7) 116.2525 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.4424 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7077 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.5005 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.3797 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.956 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4225 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.9607 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5471 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.9699 -DE/DX = 0.0 ! ! A15 A(4,5,19) 95.8801 -DE/DX = 0.0 ! ! A16 A(6,5,10) 117.2152 -DE/DX = 0.0 ! ! A17 A(6,5,19) 93.5245 -DE/DX = 0.0 ! ! A18 A(10,5,19) 95.5938 -DE/DX = 0.0 ! ! A19 A(1,6,5) 115.1683 -DE/DX = 0.0 ! ! A20 A(1,6,11) 124.1198 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.708 -DE/DX = 0.0 ! ! A22 A(6,11,15) 123.5074 -DE/DX = 0.0 ! ! A23 A(6,11,16) 123.4153 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0771 -DE/DX = 0.0 ! ! A25 A(1,12,13) 123.2969 -DE/DX = 0.0 ! ! A26 A(1,12,14) 123.6917 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6961 -DE/DX = 0.0 ! ! A29 A(5,19,17) 120.0816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.291 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 174.1976 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 151.8113 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -6.7001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.7368 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 178.5453 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.8196 -DE/DX = 0.0 ! ! D8 D(12,1,6,11) -0.5374 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 1.1358 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) -179.4558 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -179.8362 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) -0.4278 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 28.1665 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -159.2468 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -174.2332 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) -1.6465 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.2775 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 172.0506 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -171.3927 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -0.6196 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.4678 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 167.1104 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) 66.9682 -DE/DX = 0.0 ! ! D24 D(9,4,5,6) 158.8112 -DE/DX = 0.0 ! ! D25 D(9,4,5,10) -3.6106 -DE/DX = 0.0 ! ! D26 D(9,4,5,19) -103.7528 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 29.3281 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) -149.9807 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) -167.6009 -DE/DX = 0.0 ! ! D30 D(10,5,6,11) 13.0902 -DE/DX = 0.0 ! ! D31 D(19,5,6,1) -69.4668 -DE/DX = 0.0 ! ! D32 D(19,5,6,11) 111.2244 -DE/DX = 0.0 ! ! D33 D(4,5,19,17) -64.1873 -DE/DX = 0.0 ! ! D34 D(6,5,19,17) 56.0134 -DE/DX = 0.0 ! ! D35 D(10,5,19,17) 173.8159 -DE/DX = 0.0 ! ! D36 D(1,6,11,15) 179.5267 -DE/DX = 0.0 ! ! D37 D(1,6,11,16) -0.3528 -DE/DX = 0.0 ! ! D38 D(5,6,11,15) -1.2289 -DE/DX = 0.0 ! ! D39 D(5,6,11,16) 178.8915 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) -105.7139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|AOZ15|26-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.7152083062,0.8451169094,0.6870220019|C,0.2 703867625,0.0543239278,1.4563765259|C,0.1107307888,-1.3191727812,1.568 0746551|C,-0.554053458,-2.030596267,0.5482417609|C,-1.0059196677,-1.31 58630335,-0.5585827046|C,-1.414172307,0.1055886537,-0.3972462164|H,0.8 625837092,0.6031199442,2.1893102179|H,0.5972109187,-1.8691421387,2.374 2336175|H,-0.5738551902,-3.1148079425,0.5582636663|H,-1.3355955273,-1. 830414856,-1.4632336492|C,-2.3586835444,0.6397225421,-1.183474402|C,-0 .9583891929,2.1319383764,0.977275279|H,-0.4484086075,2.6690620826,1.76 3337666|H,-1.6747902764,2.7405770364,0.4463629862|H,-2.8552158481,0.09 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EINSTEIN 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 Fri Jan 26 15:14:47 2018.