Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9104. 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 24-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_pdt_opt freq2_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.34912 0.98677 1.70399 C -0.4585 -0.40077 1.16431 C 0.46055 1.40404 -0.52837 C 0.14043 1.91118 0.86225 H -0.65725 1.17289 2.72547 H 0.29398 2.95574 1.08707 H 0.8212 2.1799 -1.23303 H -0.84815 -1.13566 1.89096 C 1.37631 0.18838 -0.40878 C 0.85148 -0.82244 0.54312 C 2.51005 0.08542 -1.10291 C 1.44086 -1.98645 0.82733 H 2.85669 0.83878 -1.79642 H 3.17248 -0.76769 -1.03823 H 2.36795 -2.31002 0.37603 H 1.03355 -2.70972 1.51809 S -1.62994 -0.25691 -0.2982 O -0.78837 0.97703 -1.11433 O -1.56085 -1.51584 -1.02621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 estimate D2E/DX2 ! ! R2 R(1,4) 1.3427 estimate D2E/DX2 ! ! R3 R(1,5) 1.0831 estimate D2E/DX2 ! ! R4 R(2,8) 1.1045 estimate D2E/DX2 ! ! R5 R(2,10) 1.5099 estimate D2E/DX2 ! ! R6 R(2,17) 1.8793 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,7) 1.1084 estimate D2E/DX2 ! ! R9 R(3,9) 1.5267 estimate D2E/DX2 ! ! R10 R(3,18) 1.4441 estimate D2E/DX2 ! ! R11 R(4,6) 1.0795 estimate D2E/DX2 ! ! R12 R(9,10) 1.4844 estimate D2E/DX2 ! ! R13 R(9,11) 1.3333 estimate D2E/DX2 ! ! R14 R(10,12) 1.3353 estimate D2E/DX2 ! ! R15 R(11,13) 1.081 estimate D2E/DX2 ! ! R16 R(11,14) 1.082 estimate D2E/DX2 ! ! R17 R(12,15) 1.0807 estimate D2E/DX2 ! ! R18 R(12,16) 1.0799 estimate D2E/DX2 ! ! R19 R(17,18) 1.702 estimate D2E/DX2 ! ! R20 R(17,19) 1.4559 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.105 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.6755 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2184 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.9819 estimate D2E/DX2 ! ! A5 A(1,2,10) 110.1661 estimate D2E/DX2 ! ! A6 A(1,2,17) 104.8244 estimate D2E/DX2 ! ! A7 A(8,2,10) 113.0121 estimate D2E/DX2 ! ! A8 A(8,2,17) 110.061 estimate D2E/DX2 ! ! A9 A(10,2,17) 104.0055 estimate D2E/DX2 ! ! A10 A(4,3,7) 114.7173 estimate D2E/DX2 ! ! A11 A(4,3,9) 108.7547 estimate D2E/DX2 ! ! A12 A(4,3,18) 106.7858 estimate D2E/DX2 ! ! A13 A(7,3,9) 114.3307 estimate D2E/DX2 ! ! A14 A(7,3,18) 103.3213 estimate D2E/DX2 ! ! A15 A(9,3,18) 108.3664 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.9723 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.9821 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0274 estimate D2E/DX2 ! ! A19 A(3,9,10) 112.3586 estimate D2E/DX2 ! ! A20 A(3,9,11) 122.0558 estimate D2E/DX2 ! ! A21 A(10,9,11) 125.5854 estimate D2E/DX2 ! ! A22 A(2,10,9) 112.3594 estimate D2E/DX2 ! ! A23 A(2,10,12) 122.6039 estimate D2E/DX2 ! ! A24 A(9,10,12) 125.0333 estimate D2E/DX2 ! ! A25 A(9,11,13) 123.5607 estimate D2E/DX2 ! ! A26 A(9,11,14) 123.389 estimate D2E/DX2 ! ! A27 A(13,11,14) 113.0465 estimate D2E/DX2 ! ! A28 A(10,12,15) 123.4199 estimate D2E/DX2 ! ! A29 A(10,12,16) 123.6077 estimate D2E/DX2 ! ! A30 A(15,12,16) 112.9645 estimate D2E/DX2 ! ! A31 A(2,17,18) 96.918 estimate D2E/DX2 ! ! A32 A(2,17,19) 107.0593 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.3253 estimate D2E/DX2 ! ! A34 A(3,18,17) 116.5781 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 178.9758 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 50.7197 estimate D2E/DX2 ! ! D3 D(4,1,2,17) -60.6202 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -0.6668 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -128.9229 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 119.7372 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 2.081 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.498 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -178.3028 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.1182 estimate D2E/DX2 ! ! D11 D(1,2,10,9) -49.9865 estimate D2E/DX2 ! ! D12 D(1,2,10,12) 130.6555 estimate D2E/DX2 ! ! D13 D(8,2,10,9) -178.7723 estimate D2E/DX2 ! ! D14 D(8,2,10,12) 1.8698 estimate D2E/DX2 ! ! D15 D(17,2,10,9) 61.8848 estimate D2E/DX2 ! ! D16 D(17,2,10,12) -117.4731 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 53.7435 estimate D2E/DX2 ! ! D18 D(1,2,17,19) 168.6047 estimate D2E/DX2 ! ! D19 D(8,2,17,18) 176.7169 estimate D2E/DX2 ! ! D20 D(8,2,17,19) -68.4219 estimate D2E/DX2 ! ! D21 D(10,2,17,18) -61.9499 estimate D2E/DX2 ! ! D22 D(10,2,17,19) 52.9113 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 177.3741 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -1.1646 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -53.1846 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 128.2767 estimate D2E/DX2 ! ! D27 D(18,3,4,1) 63.5587 estimate D2E/DX2 ! ! D28 D(18,3,4,6) -114.98 estimate D2E/DX2 ! ! D29 D(4,3,9,10) 50.429 estimate D2E/DX2 ! ! D30 D(4,3,9,11) -129.7335 estimate D2E/DX2 ! ! D31 D(7,3,9,10) -179.9161 estimate D2E/DX2 ! ! D32 D(7,3,9,11) -0.0787 estimate D2E/DX2 ! ! D33 D(18,3,9,10) -65.2983 estimate D2E/DX2 ! ! D34 D(18,3,9,11) 114.5392 estimate D2E/DX2 ! ! D35 D(4,3,18,17) -59.7567 estimate D2E/DX2 ! ! D36 D(7,3,18,17) 178.8942 estimate D2E/DX2 ! ! D37 D(9,3,18,17) 57.2438 estimate D2E/DX2 ! ! D38 D(3,9,10,2) -0.1534 estimate D2E/DX2 ! ! D39 D(3,9,10,12) 179.1861 estimate D2E/DX2 ! ! D40 D(11,9,10,2) -179.984 estimate D2E/DX2 ! ! D41 D(11,9,10,12) -0.6445 estimate D2E/DX2 ! ! D42 D(3,9,11,13) -0.4657 estimate D2E/DX2 ! ! D43 D(3,9,11,14) -179.7146 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 179.3495 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 0.1005 estimate D2E/DX2 ! ! D46 D(2,10,12,15) 178.7473 estimate D2E/DX2 ! ! D47 D(2,10,12,16) -0.1582 estimate D2E/DX2 ! ! D48 D(9,10,12,15) -0.5275 estimate D2E/DX2 ! ! D49 D(9,10,12,16) -179.433 estimate D2E/DX2 ! ! D50 D(2,17,18,3) 3.5718 estimate D2E/DX2 ! ! D51 D(19,17,18,3) -107.8112 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349122 0.986770 1.703987 2 6 0 -0.458504 -0.400770 1.164308 3 6 0 0.460551 1.404040 -0.528371 4 6 0 0.140429 1.911184 0.862249 5 1 0 -0.657252 1.172890 2.725470 6 1 0 0.293976 2.955741 1.087071 7 1 0 0.821201 2.179898 -1.233031 8 1 0 -0.848149 -1.135660 1.890959 9 6 0 1.376310 0.188376 -0.408778 10 6 0 0.851483 -0.822444 0.543123 11 6 0 2.510045 0.085422 -1.102913 12 6 0 1.440860 -1.986447 0.827330 13 1 0 2.856693 0.838780 -1.796422 14 1 0 3.172481 -0.767690 -1.038227 15 1 0 2.367946 -2.310023 0.376026 16 1 0 1.033546 -2.709719 1.518092 17 16 0 -1.629937 -0.256909 -0.298201 18 8 0 -0.788368 0.977034 -1.114334 19 8 0 -1.560852 -1.515842 -1.026208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492811 0.000000 3 C 2.411039 2.639538 0.000000 4 C 1.342656 2.407300 1.514430 0.000000 5 H 1.083057 2.225564 3.448245 2.157073 0.000000 6 H 2.161251 3.440691 2.246147 1.079454 2.601489 7 H 3.379243 3.747629 1.108409 2.219427 4.343917 8 H 2.188309 1.104495 3.743785 3.364341 2.462164 9 C 2.842239 2.487616 1.526681 2.472039 3.863697 10 C 2.462176 1.509883 2.501631 2.842562 3.319680 11 C 4.106818 3.766823 2.503853 3.579155 5.086342 12 C 3.579467 2.497100 3.780785 4.108998 4.241040 13 H 4.748896 4.614427 2.769290 3.949262 5.736458 14 H 4.795785 4.262610 3.511542 4.470069 5.709476 15 H 4.473788 3.500779 4.272043 4.797586 5.177103 16 H 3.950995 2.771754 4.630264 4.751898 4.403545 17 S 2.682533 1.879331 2.679901 3.030094 3.483250 18 O 2.852361 2.683163 1.444121 2.375327 3.847031 19 O 3.896835 2.693867 3.586032 4.266747 4.703282 6 7 8 9 10 6 H 0.000000 7 H 2.502553 0.000000 8 H 4.323222 4.851697 0.000000 9 C 3.326758 2.225691 3.462669 0.000000 10 C 3.857639 3.488509 2.191692 1.484357 0.000000 11 C 4.236239 2.693688 4.661735 1.333333 2.506887 12 C 5.080160 4.689083 2.663589 2.502396 1.335306 13 H 4.400406 2.501846 5.587580 2.130755 3.500572 14 H 5.163973 3.775545 4.988086 2.129906 2.809039 15 H 5.703964 5.014068 3.743984 2.800224 2.130839 16 H 5.729763 5.614457 2.481425 3.497037 2.132022 17 S 3.992686 3.580505 2.485119 3.041057 2.680504 18 O 3.151656 2.012879 3.674076 2.409486 2.945233 19 O 5.282177 4.401755 3.026937 3.451449 2.960230 11 12 13 14 15 11 C 0.000000 12 C 3.026819 0.000000 13 H 1.081049 4.107379 0.000000 14 H 1.082038 2.822088 1.804253 0.000000 15 H 2.818796 1.080678 3.856600 2.241914 0.000000 16 H 4.106401 1.079898 5.186686 3.857627 1.801304 17 S 4.231336 3.699718 4.855414 4.885873 4.544549 18 O 3.416816 4.185897 3.710907 4.328762 4.794605 19 O 4.375172 3.559122 5.064798 4.792110 4.246462 16 17 18 19 16 H 0.000000 17 S 4.050844 0.000000 18 O 4.882744 1.702036 0.000000 19 O 3.824880 1.455912 2.611308 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 0.349122 -0.986770 1.703987 2 6 0 0.458504 0.400770 1.164308 3 6 0 -0.460551 -1.404040 -0.528371 4 6 0 -0.140430 -1.911184 0.862249 5 1 0 0.657252 -1.172890 2.725470 6 1 0 -0.293977 -2.955741 1.087071 7 1 0 -0.821202 -2.179898 -1.233031 8 1 0 0.848149 1.135660 1.890959 9 6 0 -1.376310 -0.188376 -0.408778 10 6 0 -0.851483 0.822444 0.543123 11 6 0 -2.510045 -0.085421 -1.102913 12 6 0 -1.440859 1.986447 0.827330 13 1 0 -2.856693 -0.838779 -1.796422 14 1 0 -3.172481 0.767691 -1.038227 15 1 0 -2.367945 2.310024 0.376026 16 1 0 -1.033545 2.709719 1.518092 17 16 0 1.629937 0.256908 -0.298201 18 8 0 0.788368 -0.977034 -1.114334 19 8 0 1.560853 1.515841 -1.026208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572488 1.1201889 0.9690342 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.659744370620 -1.864725389702 3.220068849894 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 0.866447293425 0.757345137857 2.200223340224 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 -0.870316126906 -2.653250888613 -0.998476400662 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 -0.265373546355 -3.611614365945 1.629414554251 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 H5 Shell 5 S 6 bf 17 - 17 1.242025563366 -2.216441417181 5.150391969292 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 H6 Shell 6 S 6 bf 18 - 18 -0.555536001612 -5.585540926655 2.054266562899 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 H7 Shell 7 S 6 bf 19 - 19 -1.551846359382 -4.119409792969 -2.330090817461 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 20 - 20 1.602770108583 2.146085723216 3.573394724412 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 C9 Shell 9 SP 6 bf 21 - 24 -2.600849053045 -0.355978265717 -0.772478383252 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 C10 Shell 10 SP 6 bf 25 - 28 -1.609069101027 1.554194363910 1.026353812368 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -4.743297643612 -0.161422666926 -2.084203432503 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 -2.722829465933 3.753841633603 1.563427207417 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 -5.398367916199 -1.585062742363 -3.394745513194 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 -5.995119711476 1.450725802921 -1.961964607871 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 -4.474767897932 4.365312257404 0.710586244741 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 -1.953117087261 5.120627369303 2.868778210421 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 3.080134753248 0.485486487725 -0.563518136656 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 1.489799021894 -1.846327300644 -2.105785994666 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 2.949583838975 2.864525122134 -1.939251989480 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 352.8246297461 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=1902639. 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) = -0.323588533021E-01 A.U. after 20 cycles NFock= 19 Conv=0.40D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17307 -1.11267 -1.03892 -1.01202 -0.98350 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79889 -0.78177 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54780 -0.52784 -0.51910 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39726 -0.38787 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00887 -0.00173 0.01788 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06334 0.11377 0.11653 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13605 0.14834 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22820 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26767 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17307 -1.11267 -1.03892 -1.01202 -0.98350 1 1 C 1S 0.19200 -0.24192 -0.09640 0.42540 -0.11806 2 1PX -0.01442 0.03867 0.01886 -0.01317 0.04376 3 1PY 0.03313 0.01104 -0.05244 -0.00769 0.12815 4 1PZ -0.08723 0.08992 0.00064 -0.06073 0.04415 5 2 C 1S 0.28086 -0.14216 -0.20758 0.26623 0.19900 6 1PX -0.00431 0.07520 0.09087 0.02386 -0.04843 7 1PY -0.04008 0.08366 -0.03700 -0.11087 0.09287 8 1PZ -0.09241 -0.01359 -0.00233 0.05632 -0.02588 9 3 C 1S 0.22342 -0.33407 0.13874 -0.14186 -0.26740 10 1PX 0.06399 -0.04652 0.18651 0.03312 0.13110 11 1PY 0.07641 -0.04934 -0.00399 -0.08538 0.04345 12 1PZ 0.03638 -0.04560 -0.08126 0.13518 -0.07854 13 4 C 1S 0.17483 -0.27801 0.00477 0.27681 -0.30041 14 1PX 0.01783 -0.01215 0.01513 0.06699 0.02350 15 1PY 0.08759 -0.09797 -0.02362 0.08484 -0.02184 16 1PZ -0.02623 0.03713 -0.06060 0.12411 0.02413 17 5 H 1S 0.04960 -0.06932 -0.03825 0.16657 -0.03875 18 6 H 1S 0.04186 -0.08235 0.00579 0.09555 -0.12745 19 7 H 1S 0.05776 -0.11220 0.05474 -0.08314 -0.13206 20 8 H 1S 0.08801 -0.03195 -0.09523 0.10512 0.10480 21 9 C 1S 0.17639 -0.24554 -0.24629 -0.37338 -0.20960 22 1PX 0.07432 -0.05252 0.06636 0.10894 0.06555 23 1PY -0.00757 0.03900 -0.10344 -0.02043 0.14310 24 1PZ 0.03172 -0.02201 -0.04877 0.09201 0.09312 25 10 C 1S 0.20703 -0.17598 -0.39832 -0.10738 0.30636 26 1PX 0.06393 0.00087 0.04200 0.13476 0.01813 27 1PY -0.05387 0.06569 -0.04450 -0.02537 0.15537 28 1PZ -0.01205 0.01201 -0.01090 0.10156 0.08498 29 11 C 1S 0.04775 -0.10517 -0.19776 -0.38429 -0.23517 30 1PX 0.03652 -0.05630 -0.05612 -0.10650 -0.06222 31 1PY -0.00327 0.01255 -0.02144 0.00553 0.05232 32 1PZ 0.01942 -0.03228 -0.05839 -0.06047 -0.01987 33 12 C 1S 0.06491 -0.06301 -0.30867 -0.12946 0.35014 34 1PX 0.02931 -0.01289 -0.04939 0.01617 0.06913 35 1PY -0.04180 0.04181 0.11171 0.04102 -0.07971 36 1PZ -0.00969 0.00960 0.02885 0.04082 -0.00373 37 13 H 1S 0.01492 -0.03800 -0.05864 -0.14593 -0.11135 38 14 H 1S 0.01418 -0.03211 -0.08930 -0.14873 -0.06589 39 15 H 1S 0.01770 -0.02294 -0.11711 -0.07408 0.11963 40 16 H 1S 0.02278 -0.01768 -0.11011 -0.03089 0.14826 41 17 S 1S 0.52363 0.27529 0.06844 0.03631 0.07438 42 1PX -0.16413 0.03696 -0.04457 -0.00553 -0.08433 43 1PY 0.11639 0.25329 -0.13539 0.00448 -0.14250 44 1PZ -0.07539 -0.14118 -0.08504 0.10360 0.03359 45 1D 0 -0.00739 -0.00605 -0.00680 0.00883 0.00353 46 1D+1 -0.00535 0.00452 0.01423 -0.01370 0.00090 47 1D-1 -0.03226 -0.04491 0.01442 -0.00071 0.03588 48 1D+2 -0.03510 -0.04625 -0.00449 0.00586 0.01435 49 1D-2 0.01172 -0.00735 0.01863 -0.00315 0.01021 50 18 O 1S 0.30082 -0.21567 0.60742 -0.26028 0.34509 51 1PX -0.03876 0.12742 -0.06877 0.07620 0.07524 52 1PY 0.09015 0.06119 0.01334 -0.00371 0.07361 53 1PZ 0.11818 -0.08204 0.09935 -0.00181 0.02977 54 19 O 1S 0.39628 0.50359 -0.06007 -0.05314 -0.24215 55 1PX -0.01768 0.01549 -0.00395 -0.00007 -0.02208 56 1PY -0.20287 -0.19126 -0.00580 0.01456 0.03566 57 1PZ 0.11892 0.11171 -0.02587 0.01020 -0.02473 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79889 -0.78177 -0.71130 1 1 C 1S -0.12176 0.29828 -0.19104 -0.15813 -0.23641 2 1PX -0.06779 -0.02337 -0.07402 0.05040 -0.09739 3 1PY -0.14731 -0.21909 -0.18198 0.02665 -0.05517 4 1PZ -0.03709 0.03158 -0.12968 -0.05556 -0.15013 5 2 C 1S -0.25413 -0.25359 -0.25984 0.11407 0.14311 6 1PX -0.09725 0.02547 -0.00991 0.20740 -0.15366 7 1PY 0.07364 -0.09295 -0.00719 0.09500 0.20636 8 1PZ -0.00912 0.07602 -0.23578 -0.02909 -0.08230 9 3 C 1S 0.29087 -0.27950 -0.07791 0.18779 -0.12154 10 1PX 0.05509 0.08617 -0.09392 -0.02406 0.15166 11 1PY -0.10890 -0.05133 0.04000 -0.19325 -0.17707 12 1PZ 0.03269 0.04366 0.22749 0.01285 0.11045 13 4 C 1S 0.24478 0.25746 0.20448 0.09797 0.25372 14 1PX -0.04537 0.09329 -0.03766 -0.03850 -0.04313 15 1PY -0.05197 -0.00896 -0.04217 -0.10088 -0.18142 16 1PZ -0.10947 0.22475 -0.01648 -0.16450 -0.06092 17 5 H 1S -0.07007 0.16997 -0.15520 -0.09672 -0.21095 18 6 H 1S 0.13044 0.14175 0.11747 0.08658 0.22412 19 7 H 1S 0.14416 -0.12929 -0.11479 0.16654 -0.05012 20 8 H 1S -0.10477 -0.11203 -0.21336 0.12163 0.08068 21 9 C 1S -0.13214 -0.09599 0.13886 -0.23078 -0.18987 22 1PX 0.15612 -0.21673 0.08157 -0.10679 -0.08196 23 1PY -0.04165 0.10688 0.06968 -0.15815 0.15113 24 1PZ 0.09459 -0.06597 0.12674 -0.15696 0.06402 25 10 C 1S 0.13921 -0.08709 0.10099 -0.23434 0.21441 26 1PX -0.10221 -0.17581 -0.08188 0.05842 0.15816 27 1PY 0.16718 0.16083 -0.08132 0.21375 -0.01266 28 1PZ 0.03944 0.00587 -0.14273 0.11813 0.08646 29 11 C 1S -0.34293 0.26840 -0.15565 0.18062 0.19699 30 1PX -0.02574 -0.05544 0.06135 -0.11023 -0.19201 31 1PY 0.00344 0.04801 0.02958 -0.05128 0.06729 32 1PZ -0.01156 -0.00377 0.06917 -0.10093 -0.07644 33 12 C 1S 0.35745 0.25595 -0.04407 0.23121 -0.22788 34 1PX 0.01892 -0.05852 -0.02289 -0.01641 0.15188 35 1PY -0.02915 0.02652 -0.05054 0.15034 -0.18578 36 1PZ -0.00136 -0.01492 -0.05663 0.06248 -0.01134 37 13 H 1S -0.14975 0.11606 -0.12186 0.16333 0.13555 38 14 H 1S -0.14258 0.16709 -0.07962 0.10322 0.18457 39 15 H 1S 0.14673 0.15821 -0.00970 0.13264 -0.20948 40 16 H 1S 0.15739 0.11025 -0.06686 0.18568 -0.15584 41 17 S 1S -0.21768 -0.00712 0.33607 0.32349 -0.13907 42 1PX 0.08115 0.04390 -0.06036 -0.02781 -0.02142 43 1PY 0.12337 -0.07293 -0.15259 -0.02180 0.03153 44 1PZ -0.08693 -0.13917 -0.05457 0.14793 0.01495 45 1D 0 -0.01272 -0.00579 -0.00589 0.00958 -0.00410 46 1D+1 0.00620 0.02020 0.01365 -0.01445 -0.00826 47 1D-1 -0.03082 0.00422 0.03081 0.01175 0.00713 48 1D+2 -0.01380 -0.01988 0.00466 0.00801 -0.00044 49 1D-2 -0.01009 0.01290 0.01617 -0.00282 -0.00903 50 18 O 1S -0.03117 0.24648 -0.15903 -0.17751 0.10962 51 1PX -0.16351 0.16532 0.24949 0.00998 0.05312 52 1PY -0.14714 0.05502 0.23748 -0.00810 -0.10404 53 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01876 54 19 O 1S 0.26595 0.06966 -0.32416 -0.28601 0.10071 55 1PX 0.01779 0.01647 -0.01964 -0.00503 -0.01563 56 1PY 0.00709 -0.02068 -0.10726 -0.07453 0.07164 57 1PZ -0.00610 -0.03374 0.01859 0.08737 -0.01639 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59767 -0.55691 1 1 C 1S -0.00888 -0.06805 -0.12835 -0.07033 -0.03095 2 1PX -0.03982 -0.12335 0.06291 -0.08351 0.07898 3 1PY 0.09751 0.11953 0.12471 -0.29104 0.02458 4 1PZ -0.31172 -0.11194 -0.12710 -0.11761 0.32119 5 2 C 1S -0.03927 0.09075 0.18347 0.01989 0.02695 6 1PX -0.03363 -0.18234 0.27126 0.01901 -0.00251 7 1PY -0.25490 0.00556 0.01500 0.21077 0.06961 8 1PZ -0.14119 0.11379 0.12728 -0.22299 -0.02384 9 3 C 1S -0.00314 -0.00591 -0.10816 -0.15315 0.04858 10 1PX 0.22470 -0.26002 0.09584 0.08073 -0.06584 11 1PY 0.11256 0.07952 -0.04495 0.33923 0.11807 12 1PZ 0.16901 0.21144 0.14533 -0.11523 -0.00680 13 4 C 1S -0.07381 0.04115 0.12624 0.07907 -0.01366 14 1PX 0.09114 -0.13074 -0.02216 0.11029 -0.12055 15 1PY 0.35211 0.07483 -0.15503 -0.02742 -0.30871 16 1PZ -0.13595 -0.06276 -0.11783 0.30752 0.00087 17 5 H 1S -0.21397 -0.13905 -0.14713 -0.09860 0.21433 18 6 H 1S -0.28110 -0.02113 0.15132 0.08756 0.21429 19 7 H 1S -0.17247 -0.06727 -0.12242 -0.20656 -0.01250 20 8 H 1S -0.19351 0.05575 0.21479 0.01741 0.03514 21 9 C 1S -0.13269 0.04307 0.17113 0.09121 -0.01358 22 1PX 0.08417 0.01096 -0.16857 0.06475 0.31233 23 1PY 0.06226 -0.27684 0.14537 -0.07128 0.03425 24 1PZ 0.08878 -0.03535 0.01451 -0.17527 0.13896 25 10 C 1S -0.06096 -0.09330 -0.18174 -0.07525 -0.00216 26 1PX -0.00780 0.14849 -0.10181 0.22569 0.07933 27 1PY -0.08567 -0.04045 -0.11643 0.00481 -0.20114 28 1PZ -0.04560 0.18324 -0.13797 -0.02418 -0.15636 29 11 C 1S 0.10157 0.00862 -0.07299 0.00772 0.00770 30 1PX -0.23598 0.03134 0.22597 0.14490 -0.29884 31 1PY 0.11042 -0.19825 0.15240 -0.11165 0.15329 32 1PZ -0.09442 -0.04264 0.26156 -0.05625 -0.15497 33 12 C 1S 0.06493 0.07260 0.03305 0.03991 0.00623 34 1PX -0.13414 0.04682 -0.22181 0.09507 -0.20721 35 1PY 0.11244 0.17270 0.18261 0.22699 0.19320 36 1PZ -0.02164 0.17914 -0.04523 0.10991 -0.07715 37 13 H 1S 0.08686 0.09861 -0.26670 0.04155 0.07030 38 14 H 1S 0.19874 -0.10807 -0.03527 -0.11722 0.21935 39 15 H 1S 0.13870 -0.00552 0.18873 -0.02053 0.19684 40 16 H 1S 0.03645 0.19264 0.03209 0.19029 0.00997 41 17 S 1S -0.06531 -0.17029 -0.07822 -0.07118 -0.07181 42 1PX -0.06073 -0.04111 -0.00458 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1.12114 30 1PX 1.03335 31 1PY 1.12304 32 1PZ 1.03427 33 12 C 1S 1.12039 34 1PX 1.10701 35 1PY 1.04188 36 1PZ 1.09079 37 13 H 1S 0.84308 38 14 H 1S 0.83929 39 15 H 1S 0.83724 40 16 H 1S 0.83918 41 17 S 1S 1.85374 42 1PX 1.03351 43 1PY 0.76827 44 1PZ 0.80306 45 1D 0 0.06484 46 1D+1 0.05169 47 1D-1 0.06993 48 1D+2 0.08306 49 1D-2 0.09450 50 18 O 1S 1.88037 51 1PX 1.42504 52 1PY 1.61771 53 1PZ 1.64928 54 19 O 1S 1.88302 55 1PX 1.73923 56 1PY 1.41146 57 1PZ 1.61899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095658 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250181 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835807 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851080 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821093 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047104 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912363 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311801 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360063 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839294 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839184 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822603 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572407 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 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 6.652702 Mulliken charges: 1 1 C -0.095658 2 C -0.414573 3 C 0.156569 4 C -0.250181 5 H 0.149665 6 H 0.164193 7 H 0.148920 8 H 0.178907 9 C -0.047104 10 C 0.087637 11 C -0.311801 12 C -0.360063 13 H 0.156916 14 H 0.160706 15 H 0.162765 16 H 0.160816 17 S 1.177397 18 O -0.572407 19 O -0.652702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054006 2 C -0.235666 3 C 0.305489 4 C -0.085988 9 C -0.047104 10 C 0.087637 11 C 0.005821 12 C -0.036482 17 S 1.177397 18 O -0.572407 19 O -0.652702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7582 Y= -1.5133 Z= 3.4999 Tot= 3.8877 N-N= 3.528246297461D+02 E-N=-6.337213636814D+02 KE=-3.453664250984D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173067 -0.998824 2 O -1.112670 -0.981460 3 O -1.038917 -0.956342 4 O -1.012023 -1.000948 5 O -0.983497 -0.946083 6 O -0.903103 -0.878567 7 O -0.865722 -0.847386 8 O -0.798888 -0.728243 9 O -0.781769 -0.749504 10 O -0.711299 -0.715796 11 O -0.645869 -0.621740 12 O -0.637446 -0.551004 13 O -0.613027 -0.595391 14 O -0.597672 -0.544844 15 O -0.556914 -0.514837 16 O -0.547795 -0.455870 17 O -0.527841 -0.491495 18 O -0.519102 -0.510239 19 O -0.504813 -0.471567 20 O -0.494274 -0.421057 21 O -0.472671 -0.400577 22 O -0.467085 -0.398294 23 O -0.452904 -0.421665 24 O -0.433328 -0.421732 25 O -0.409215 -0.345654 26 O -0.397257 -0.289706 27 O -0.387870 -0.366403 28 O -0.360098 -0.364134 29 O -0.321849 -0.278961 30 V -0.008874 -0.212813 31 V -0.001725 -0.250364 32 V 0.017876 -0.190039 33 V 0.034463 -0.195012 34 V 0.041637 -0.142561 35 V 0.063336 -0.236733 36 V 0.113768 -0.216512 37 V 0.116529 -0.147299 38 V 0.126981 -0.229995 39 V 0.135480 -0.201785 40 V 0.136046 -0.215816 41 V 0.148344 -0.241087 42 V 0.183331 -0.238031 43 V 0.188819 -0.256862 44 V 0.201564 -0.213176 45 V 0.202662 -0.185841 46 V 0.203851 -0.173583 47 V 0.204284 -0.194544 48 V 0.206964 -0.168991 49 V 0.209822 -0.164567 50 V 0.211848 -0.214825 51 V 0.213487 -0.223726 52 V 0.221160 -0.246299 53 V 0.223844 -0.241891 54 V 0.228197 -0.129162 55 V 0.232260 -0.122803 56 V 0.235158 -0.246379 57 V 0.267666 -0.036082 Total kinetic energy from orbitals=-3.453664250984D+01 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 -0.000000094 0.000011158 0.000009038 2 6 -0.000027036 -0.000029033 -0.000013270 3 6 -0.000015989 -0.000002687 -0.000007704 4 6 0.000006222 -0.000003415 0.000001497 5 1 0.000002033 -0.000003874 -0.000000737 6 1 0.000001347 0.000001717 -0.000001258 7 1 -0.000000701 -0.000002519 0.000001321 8 1 -0.000000002 0.000002434 0.000000548 9 6 0.000012181 -0.000000197 0.000003530 10 6 0.000004728 0.000004044 -0.000007433 11 6 -0.000004025 0.000005848 0.000014081 12 6 -0.000005609 -0.000001279 -0.000001300 13 1 -0.000004007 -0.000002148 -0.000002974 14 1 -0.000004019 -0.000002396 -0.000003908 15 1 0.000002413 0.000001383 0.000002881 16 1 0.000002655 0.000001655 0.000000119 17 16 0.000010611 -0.000009505 0.000037461 18 8 0.000005019 -0.000003452 -0.000034636 19 8 0.000014276 0.000032266 0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037461 RMS 0.000011159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028596 RMS 0.000006986 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01288 0.01764 Eigenvalues --- 0.01905 0.02064 0.02945 0.02945 0.02971 Eigenvalues --- 0.02971 0.04926 0.05187 0.05382 0.06930 Eigenvalues --- 0.08033 0.08294 0.10581 0.11370 0.12553 Eigenvalues --- 0.14148 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18151 0.20708 0.21659 Eigenvalues --- 0.24997 0.25000 0.28274 0.28580 0.29757 Eigenvalues --- 0.30985 0.31958 0.32769 0.33190 0.33854 Eigenvalues --- 0.35627 0.35749 0.35868 0.35913 0.36007 Eigenvalues --- 0.36060 0.37393 0.51683 0.58270 0.58725 Eigenvalues --- 0.93347 RFO step: Lambda=-3.55962148D-08 EMin= 8.58826147D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014663 RMS(Int)= 0.00000001 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 2.82100 0.00001 0.00000 0.00003 0.00003 2.82103 R2 2.53725 0.00001 0.00000 0.00001 0.00001 2.53726 R3 2.04668 0.00000 0.00000 -0.00001 -0.00001 2.04668 R4 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R5 2.85326 0.00000 0.00000 0.00001 0.00001 2.85327 R6 3.55142 -0.00003 0.00000 -0.00011 -0.00011 3.55131 R7 2.86186 0.00001 0.00000 0.00002 0.00002 2.86187 R8 2.09459 0.00000 0.00000 -0.00001 -0.00001 2.09458 R9 2.88501 0.00000 0.00000 0.00000 0.00000 2.88501 R10 2.72899 0.00000 0.00000 -0.00002 -0.00002 2.72897 R11 2.03987 0.00000 0.00000 0.00000 0.00000 2.03988 R12 2.80503 0.00000 0.00000 -0.00001 -0.00001 2.80502 R13 2.51963 -0.00001 0.00000 -0.00002 -0.00002 2.51961 R14 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04288 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04071 R19 3.21638 0.00000 0.00000 0.00000 0.00000 3.21638 R20 2.75127 -0.00003 0.00000 -0.00003 -0.00003 2.75124 A1 2.02641 0.00000 0.00000 -0.00001 -0.00001 2.02641 A2 2.07128 0.00000 0.00000 -0.00002 -0.00002 2.07126 A3 2.18547 0.00001 0.00000 0.00002 0.00002 2.18550 A4 1.98936 0.00000 0.00000 0.00000 0.00000 1.98936 A5 1.92276 0.00000 0.00000 -0.00006 -0.00006 1.92270 A6 1.82953 0.00000 0.00000 -0.00002 -0.00002 1.82951 A7 1.97243 0.00000 0.00000 0.00003 0.00003 1.97246 A8 1.92093 0.00001 0.00000 0.00004 0.00004 1.92096 A9 1.81524 0.00000 0.00000 0.00000 0.00000 1.81524 A10 2.00219 0.00000 0.00000 0.00001 0.00001 2.00220 A11 1.89813 -0.00001 0.00000 -0.00005 -0.00005 1.89808 A12 1.86376 0.00001 0.00000 0.00006 0.00006 1.86383 A13 1.99545 0.00000 0.00000 -0.00001 -0.00001 1.99544 A14 1.80330 0.00000 0.00000 -0.00001 -0.00001 1.80329 A15 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 A16 2.00665 0.00000 0.00000 0.00002 0.00002 2.00667 A17 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 A18 2.07742 0.00000 0.00000 -0.00002 -0.00002 2.07740 A19 1.96103 0.00001 0.00000 0.00002 0.00002 1.96104 A20 2.13028 0.00000 0.00000 -0.00001 -0.00001 2.13026 A21 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A22 1.96104 0.00000 0.00000 0.00001 0.00001 1.96105 A23 2.13984 0.00000 0.00000 -0.00001 -0.00001 2.13983 A24 2.18224 0.00000 0.00000 0.00000 0.00000 2.18224 A25 2.15654 0.00000 0.00000 -0.00001 -0.00001 2.15653 A26 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15736 0.00000 0.00000 0.00001 0.00001 2.15737 A30 1.97160 0.00000 0.00000 0.00000 0.00000 1.97160 A31 1.69154 0.00002 0.00000 0.00012 0.00012 1.69165 A32 1.86854 -0.00001 0.00000 -0.00006 -0.00006 1.86848 A33 1.94299 -0.00002 0.00000 -0.00023 -0.00023 1.94276 A34 2.03467 -0.00002 0.00000 -0.00010 -0.00010 2.03457 D1 3.12372 0.00000 0.00000 0.00003 0.00003 3.12375 D2 0.88523 0.00000 0.00000 0.00003 0.00003 0.88526 D3 -1.05802 0.00001 0.00000 0.00006 0.00006 -1.05796 D4 -0.01164 0.00000 0.00000 0.00007 0.00007 -0.01156 D5 -2.25013 0.00000 0.00000 0.00008 0.00008 -2.25005 D6 2.08981 0.00001 0.00000 0.00011 0.00011 2.08992 D7 0.03632 0.00000 0.00000 0.00000 0.00000 0.03632 D8 -3.13283 0.00000 0.00000 0.00003 0.00003 -3.13280 D9 -3.11197 0.00000 0.00000 -0.00005 -0.00005 -3.11202 D10 0.00206 0.00000 0.00000 -0.00001 -0.00001 0.00205 D11 -0.87243 0.00000 0.00000 -0.00006 -0.00006 -0.87249 D12 2.28037 0.00000 0.00000 -0.00014 -0.00014 2.28023 D13 -3.12016 0.00000 0.00000 -0.00004 -0.00004 -3.12020 D14 0.03263 0.00000 0.00000 -0.00012 -0.00012 0.03251 D15 1.08009 -0.00001 0.00000 -0.00010 -0.00010 1.07999 D16 -2.05029 -0.00001 0.00000 -0.00018 -0.00018 -2.05048 D17 0.93800 0.00000 0.00000 0.00000 0.00000 0.93801 D18 2.94271 -0.00002 0.00000 -0.00022 -0.00022 2.94249 D19 3.08429 0.00001 0.00000 0.00002 0.00002 3.08431 D20 -1.19419 -0.00001 0.00000 -0.00020 -0.00020 -1.19439 D21 -1.08123 0.00001 0.00000 0.00008 0.00008 -1.08115 D22 0.92348 -0.00001 0.00000 -0.00015 -0.00015 0.92333 D23 3.09576 0.00000 0.00000 0.00004 0.00004 3.09580 D24 -0.02033 0.00000 0.00000 0.00000 0.00000 -0.02032 D25 -0.92825 0.00000 0.00000 -0.00001 -0.00001 -0.92826 D26 2.23885 0.00000 0.00000 -0.00005 -0.00005 2.23880 D27 1.10931 0.00000 0.00000 0.00001 0.00001 1.10932 D28 -2.00678 0.00000 0.00000 -0.00003 -0.00003 -2.00681 D29 0.88015 0.00000 0.00000 -0.00001 -0.00001 0.88014 D30 -2.26428 0.00000 0.00000 -0.00013 -0.00013 -2.26441 D31 -3.14013 0.00000 0.00000 -0.00005 -0.00005 -3.14018 D32 -0.00137 0.00000 0.00000 -0.00017 -0.00017 -0.00155 D33 -1.13967 0.00000 0.00000 -0.00006 -0.00006 -1.13973 D34 1.99909 0.00000 0.00000 -0.00018 -0.00018 1.99890 D35 -1.04295 0.00001 0.00000 0.00007 0.00007 -1.04288 D36 3.12229 0.00000 0.00000 0.00004 0.00004 3.12233 D37 0.99909 0.00000 0.00000 0.00005 0.00005 0.99914 D38 -0.00268 0.00000 0.00000 0.00004 0.00004 -0.00264 D39 3.12739 0.00000 0.00000 0.00012 0.00012 3.12751 D40 -3.14131 0.00000 0.00000 0.00016 0.00016 -3.14115 D41 -0.01125 0.00000 0.00000 0.00025 0.00025 -0.01100 D42 -0.00813 0.00000 0.00000 -0.00008 -0.00008 -0.00821 D43 -3.13661 0.00001 0.00000 0.00024 0.00024 -3.13637 D44 3.13024 -0.00001 0.00000 -0.00022 -0.00022 3.13002 D45 0.00175 0.00000 0.00000 0.00010 0.00010 0.00186 D46 3.11973 0.00000 0.00000 0.00016 0.00016 3.11989 D47 -0.00276 0.00000 0.00000 -0.00002 -0.00002 -0.00278 D48 -0.00921 0.00000 0.00000 0.00007 0.00007 -0.00914 D49 -3.13170 0.00000 0.00000 -0.00011 -0.00011 -3.13181 D50 0.06234 -0.00001 0.00000 -0.00006 -0.00006 0.06228 D51 -1.88166 0.00000 0.00000 0.00002 0.00002 -1.88164 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.779811D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8793 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,18) 1.4441 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4844 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,13) 1.081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.082 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.702 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.105 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6755 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2184 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9819 -DE/DX = 0.0 ! ! A5 A(1,2,10) 110.1661 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8244 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.0121 -DE/DX = 0.0 ! ! A8 A(8,2,17) 110.061 -DE/DX = 0.0 ! ! A9 A(10,2,17) 104.0055 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7173 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.7547 -DE/DX = 0.0 ! ! A12 A(4,3,18) 106.7858 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.3307 -DE/DX = 0.0 ! ! A14 A(7,3,18) 103.3213 -DE/DX = 0.0 ! ! A15 A(9,3,18) 108.3664 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9723 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9821 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0274 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.3586 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.0558 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.5854 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.3594 -DE/DX = 0.0 ! ! A23 A(2,10,12) 122.6039 -DE/DX = 0.0 ! ! A24 A(9,10,12) 125.0333 -DE/DX = 0.0 ! ! A25 A(9,11,13) 123.5607 -DE/DX = 0.0 ! ! A26 A(9,11,14) 123.389 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.0465 -DE/DX = 0.0 ! ! A28 A(10,12,15) 123.4199 -DE/DX = 0.0 ! ! A29 A(10,12,16) 123.6077 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9645 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.918 -DE/DX = 0.0 ! ! A32 A(2,17,19) 107.0593 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.3253 -DE/DX = 0.0 ! ! A34 A(3,18,17) 116.5781 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9758 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.7197 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -60.6202 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6668 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -128.9229 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 119.7372 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.081 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3028 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1182 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -49.9865 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 130.6555 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -178.7723 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) 1.8698 -DE/DX = 0.0 ! ! D15 D(17,2,10,9) 61.8848 -DE/DX = 0.0 ! ! D16 D(17,2,10,12) -117.4731 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 53.7435 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) 168.6047 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 176.7169 -DE/DX = 0.0 ! ! D20 D(8,2,17,19) -68.4219 -DE/DX = 0.0 ! ! D21 D(10,2,17,18) -61.9499 -DE/DX = 0.0 ! ! D22 D(10,2,17,19) 52.9113 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3741 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1646 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -53.1846 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 128.2767 -DE/DX = 0.0 ! ! D27 D(18,3,4,1) 63.5587 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) -114.98 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 50.429 -DE/DX = 0.0 ! ! D30 D(4,3,9,11) -129.7335 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -179.9161 -DE/DX = 0.0 ! ! D32 D(7,3,9,11) -0.0787 -DE/DX = 0.0 ! ! D33 D(18,3,9,10) -65.2983 -DE/DX = 0.0 ! ! D34 D(18,3,9,11) 114.5392 -DE/DX = 0.0 ! ! D35 D(4,3,18,17) -59.7567 -DE/DX = 0.0 ! ! D36 D(7,3,18,17) 178.8942 -DE/DX = 0.0 ! ! D37 D(9,3,18,17) 57.2438 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -0.1534 -DE/DX = 0.0 ! ! D39 D(3,9,10,12) 179.1861 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) -179.984 -DE/DX = 0.0 ! ! D41 D(11,9,10,12) -0.6445 -DE/DX = 0.0 ! ! D42 D(3,9,11,13) -0.4657 -DE/DX = 0.0 ! ! D43 D(3,9,11,14) -179.7146 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.3495 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 0.1005 -DE/DX = 0.0 ! ! D46 D(2,10,12,15) 178.7473 -DE/DX = 0.0 ! ! D47 D(2,10,12,16) -0.1582 -DE/DX = 0.0 ! ! D48 D(9,10,12,15) -0.5275 -DE/DX = 0.0 ! ! D49 D(9,10,12,16) -179.433 -DE/DX = 0.0 ! ! D50 D(2,17,18,3) 3.5718 -DE/DX = 0.0 ! ! D51 D(19,17,18,3) -107.8112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349122 0.986770 1.703987 2 6 0 -0.458504 -0.400770 1.164308 3 6 0 0.460551 1.404040 -0.528371 4 6 0 0.140429 1.911184 0.862249 5 1 0 -0.657252 1.172890 2.725470 6 1 0 0.293976 2.955741 1.087071 7 1 0 0.821201 2.179898 -1.233031 8 1 0 -0.848149 -1.135660 1.890959 9 6 0 1.376310 0.188376 -0.408778 10 6 0 0.851483 -0.822444 0.543123 11 6 0 2.510045 0.085422 -1.102913 12 6 0 1.440860 -1.986447 0.827330 13 1 0 2.856693 0.838780 -1.796422 14 1 0 3.172481 -0.767690 -1.038227 15 1 0 2.367946 -2.310023 0.376026 16 1 0 1.033546 -2.709719 1.518092 17 16 0 -1.629937 -0.256909 -0.298201 18 8 0 -0.788368 0.977034 -1.114334 19 8 0 -1.560852 -1.515842 -1.026208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492811 0.000000 3 C 2.411039 2.639538 0.000000 4 C 1.342656 2.407300 1.514430 0.000000 5 H 1.083057 2.225564 3.448245 2.157073 0.000000 6 H 2.161251 3.440691 2.246147 1.079454 2.601489 7 H 3.379243 3.747629 1.108409 2.219427 4.343917 8 H 2.188309 1.104495 3.743785 3.364341 2.462164 9 C 2.842239 2.487616 1.526681 2.472039 3.863697 10 C 2.462176 1.509883 2.501631 2.842562 3.319680 11 C 4.106818 3.766823 2.503853 3.579155 5.086342 12 C 3.579467 2.497100 3.780785 4.108998 4.241040 13 H 4.748896 4.614427 2.769290 3.949262 5.736458 14 H 4.795785 4.262610 3.511542 4.470069 5.709476 15 H 4.473788 3.500779 4.272043 4.797586 5.177103 16 H 3.950995 2.771754 4.630264 4.751898 4.403545 17 S 2.682533 1.879331 2.679901 3.030094 3.483250 18 O 2.852361 2.683163 1.444121 2.375327 3.847031 19 O 3.896835 2.693867 3.586032 4.266747 4.703282 6 7 8 9 10 6 H 0.000000 7 H 2.502553 0.000000 8 H 4.323222 4.851697 0.000000 9 C 3.326758 2.225691 3.462669 0.000000 10 C 3.857639 3.488509 2.191692 1.484357 0.000000 11 C 4.236239 2.693688 4.661735 1.333333 2.506887 12 C 5.080160 4.689083 2.663589 2.502396 1.335306 13 H 4.400406 2.501846 5.587580 2.130755 3.500572 14 H 5.163973 3.775545 4.988086 2.129906 2.809039 15 H 5.703964 5.014068 3.743984 2.800224 2.130839 16 H 5.729763 5.614457 2.481425 3.497037 2.132022 17 S 3.992686 3.580505 2.485119 3.041057 2.680504 18 O 3.151656 2.012879 3.674076 2.409486 2.945233 19 O 5.282177 4.401755 3.026937 3.451449 2.960230 11 12 13 14 15 11 C 0.000000 12 C 3.026819 0.000000 13 H 1.081049 4.107379 0.000000 14 H 1.082038 2.822088 1.804253 0.000000 15 H 2.818796 1.080678 3.856600 2.241914 0.000000 16 H 4.106401 1.079898 5.186686 3.857627 1.801304 17 S 4.231336 3.699718 4.855414 4.885873 4.544549 18 O 3.416816 4.185897 3.710907 4.328762 4.794605 19 O 4.375172 3.559122 5.064798 4.792110 4.246462 16 17 18 19 16 H 0.000000 17 S 4.050844 0.000000 18 O 4.882744 1.702036 0.000000 19 O 3.824880 1.455912 2.611308 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 0.349122 -0.986770 1.703987 2 6 0 0.458504 0.400770 1.164308 3 6 0 -0.460551 -1.404040 -0.528371 4 6 0 -0.140430 -1.911184 0.862249 5 1 0 0.657252 -1.172890 2.725470 6 1 0 -0.293977 -2.955741 1.087071 7 1 0 -0.821202 -2.179898 -1.233031 8 1 0 0.848149 1.135660 1.890959 9 6 0 -1.376310 -0.188376 -0.408778 10 6 0 -0.851483 0.822444 0.543123 11 6 0 -2.510045 -0.085421 -1.102913 12 6 0 -1.440859 1.986447 0.827330 13 1 0 -2.856693 -0.838779 -1.796422 14 1 0 -3.172481 0.767691 -1.038227 15 1 0 -2.367945 2.310024 0.376026 16 1 0 -1.033545 2.709719 1.518092 17 16 0 1.629937 0.256908 -0.298201 18 8 0 0.788368 -0.977034 -1.114334 19 8 0 1.560853 1.515841 -1.026208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572488 1.1201889 0.9690342 1|1| IMPERIAL COLLEGE-CHWS-120|FOpt|RPM6|ZDO|C8H8O2S1|ST4215|24-Oct-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-0.349122,0.98677,1.703987|C,-0. 458504,-0.40077,1.164308|C,0.460551,1.40404,-0.528371|C,0.140429,1.911 184,0.862249|H,-0.657252,1.17289,2.72547|H,0.293976,2.955741,1.087071| H,0.821201,2.179898,-1.233031|H,-0.848149,-1.13566,1.890959|C,1.37631, 0.188376,-0.408778|C,0.851483,-0.822444,0.543123|C,2.510045,0.085422,- 1.102913|C,1.44086,-1.986447,0.82733|H,2.856693,0.83878,-1.796422|H,3. 172481,-0.76769,-1.038227|H,2.367946,-2.310023,0.376026|H,1.033546,-2. 709719,1.518092|S,-1.629937,-0.256909,-0.298201|O,-0.788368,0.977034,- 1.114334|O,-1.560852,-1.515842,-1.026208||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.0323589|RMSD=3.968e-009|RMSF=1.116e-005|Dipole=0.2983131, 0.595387,1.376962|PG=C01 [X(C8H8O2S1)]||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 17:23:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_pdt_optfreq2_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.349122,0.98677,1.703987 C,0,-0.458504,-0.40077,1.164308 C,0,0.460551,1.40404,-0.528371 C,0,0.140429,1.911184,0.862249 H,0,-0.657252,1.17289,2.72547 H,0,0.293976,2.955741,1.087071 H,0,0.821201,2.179898,-1.233031 H,0,-0.848149,-1.13566,1.890959 C,0,1.37631,0.188376,-0.408778 C,0,0.851483,-0.822444,0.543123 C,0,2.510045,0.085422,-1.102913 C,0,1.44086,-1.986447,0.82733 H,0,2.856693,0.83878,-1.796422 H,0,3.172481,-0.76769,-1.038227 H,0,2.367946,-2.310023,0.376026 H,0,1.033546,-2.709719,1.518092 S,0,-1.629937,-0.256909,-0.298201 O,0,-0.788368,0.977034,-1.114334 O,0,-1.560852,-1.515842,-1.026208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.5099 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8793 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.4441 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4844 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.082 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.702 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.105 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6755 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2184 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9819 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 110.1661 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.8244 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 113.0121 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 110.061 calculate D2E/DX2 analytically ! ! A9 A(10,2,17) 104.0055 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7173 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.7547 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 106.7858 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 114.3307 calculate D2E/DX2 analytically ! ! A14 A(7,3,18) 103.3213 calculate D2E/DX2 analytically ! ! A15 A(9,3,18) 108.3664 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9723 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9821 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0274 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 112.3586 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 122.0558 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 125.5854 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 112.3594 calculate D2E/DX2 analytically ! ! A23 A(2,10,12) 122.6039 calculate D2E/DX2 analytically ! ! A24 A(9,10,12) 125.0333 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 123.5607 calculate D2E/DX2 analytically ! ! A26 A(9,11,14) 123.389 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 113.0465 calculate D2E/DX2 analytically ! ! A28 A(10,12,15) 123.4199 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 123.6077 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 112.9645 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 96.918 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 107.0593 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.3253 calculate D2E/DX2 analytically ! ! A34 A(3,18,17) 116.5781 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 178.9758 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 50.7197 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -60.6202 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6668 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -128.9229 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 119.7372 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.081 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.498 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.3028 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.1182 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -49.9865 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,12) 130.6555 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) -178.7723 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,12) 1.8698 calculate D2E/DX2 analytically ! ! D15 D(17,2,10,9) 61.8848 calculate D2E/DX2 analytically ! ! D16 D(17,2,10,12) -117.4731 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 53.7435 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) 168.6047 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) 176.7169 calculate D2E/DX2 analytically ! ! D20 D(8,2,17,19) -68.4219 calculate D2E/DX2 analytically ! ! D21 D(10,2,17,18) -61.9499 calculate D2E/DX2 analytically ! ! D22 D(10,2,17,19) 52.9113 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.3741 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -1.1646 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -53.1846 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 128.2767 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,1) 63.5587 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,6) -114.98 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) 50.429 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,11) -129.7335 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,10) -179.9161 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,11) -0.0787 calculate D2E/DX2 analytically ! ! D33 D(18,3,9,10) -65.2983 calculate D2E/DX2 analytically ! ! D34 D(18,3,9,11) 114.5392 calculate D2E/DX2 analytically ! ! D35 D(4,3,18,17) -59.7567 calculate D2E/DX2 analytically ! ! D36 D(7,3,18,17) 178.8942 calculate D2E/DX2 analytically ! ! D37 D(9,3,18,17) 57.2438 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,2) -0.1534 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,12) 179.1861 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,2) -179.984 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,12) -0.6445 calculate D2E/DX2 analytically ! ! D42 D(3,9,11,13) -0.4657 calculate D2E/DX2 analytically ! ! D43 D(3,9,11,14) -179.7146 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 179.3495 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 0.1005 calculate D2E/DX2 analytically ! ! D46 D(2,10,12,15) 178.7473 calculate D2E/DX2 analytically ! ! D47 D(2,10,12,16) -0.1582 calculate D2E/DX2 analytically ! ! D48 D(9,10,12,15) -0.5275 calculate D2E/DX2 analytically ! ! D49 D(9,10,12,16) -179.433 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,3) 3.5718 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,3) -107.8112 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349122 0.986770 1.703987 2 6 0 -0.458504 -0.400770 1.164308 3 6 0 0.460551 1.404040 -0.528371 4 6 0 0.140429 1.911184 0.862249 5 1 0 -0.657252 1.172890 2.725470 6 1 0 0.293976 2.955741 1.087071 7 1 0 0.821201 2.179898 -1.233031 8 1 0 -0.848149 -1.135660 1.890959 9 6 0 1.376310 0.188376 -0.408778 10 6 0 0.851483 -0.822444 0.543123 11 6 0 2.510045 0.085422 -1.102913 12 6 0 1.440860 -1.986447 0.827330 13 1 0 2.856693 0.838780 -1.796422 14 1 0 3.172481 -0.767690 -1.038227 15 1 0 2.367946 -2.310023 0.376026 16 1 0 1.033546 -2.709719 1.518092 17 16 0 -1.629937 -0.256909 -0.298201 18 8 0 -0.788368 0.977034 -1.114334 19 8 0 -1.560852 -1.515842 -1.026208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492811 0.000000 3 C 2.411039 2.639538 0.000000 4 C 1.342656 2.407300 1.514430 0.000000 5 H 1.083057 2.225564 3.448245 2.157073 0.000000 6 H 2.161251 3.440691 2.246147 1.079454 2.601489 7 H 3.379243 3.747629 1.108409 2.219427 4.343917 8 H 2.188309 1.104495 3.743785 3.364341 2.462164 9 C 2.842239 2.487616 1.526681 2.472039 3.863697 10 C 2.462176 1.509883 2.501631 2.842562 3.319680 11 C 4.106818 3.766823 2.503853 3.579155 5.086342 12 C 3.579467 2.497100 3.780785 4.108998 4.241040 13 H 4.748896 4.614427 2.769290 3.949262 5.736458 14 H 4.795785 4.262610 3.511542 4.470069 5.709476 15 H 4.473788 3.500779 4.272043 4.797586 5.177103 16 H 3.950995 2.771754 4.630264 4.751898 4.403545 17 S 2.682533 1.879331 2.679901 3.030094 3.483250 18 O 2.852361 2.683163 1.444121 2.375327 3.847031 19 O 3.896835 2.693867 3.586032 4.266747 4.703282 6 7 8 9 10 6 H 0.000000 7 H 2.502553 0.000000 8 H 4.323222 4.851697 0.000000 9 C 3.326758 2.225691 3.462669 0.000000 10 C 3.857639 3.488509 2.191692 1.484357 0.000000 11 C 4.236239 2.693688 4.661735 1.333333 2.506887 12 C 5.080160 4.689083 2.663589 2.502396 1.335306 13 H 4.400406 2.501846 5.587580 2.130755 3.500572 14 H 5.163973 3.775545 4.988086 2.129906 2.809039 15 H 5.703964 5.014068 3.743984 2.800224 2.130839 16 H 5.729763 5.614457 2.481425 3.497037 2.132022 17 S 3.992686 3.580505 2.485119 3.041057 2.680504 18 O 3.151656 2.012879 3.674076 2.409486 2.945233 19 O 5.282177 4.401755 3.026937 3.451449 2.960230 11 12 13 14 15 11 C 0.000000 12 C 3.026819 0.000000 13 H 1.081049 4.107379 0.000000 14 H 1.082038 2.822088 1.804253 0.000000 15 H 2.818796 1.080678 3.856600 2.241914 0.000000 16 H 4.106401 1.079898 5.186686 3.857627 1.801304 17 S 4.231336 3.699718 4.855414 4.885873 4.544549 18 O 3.416816 4.185897 3.710907 4.328762 4.794605 19 O 4.375172 3.559122 5.064798 4.792110 4.246462 16 17 18 19 16 H 0.000000 17 S 4.050844 0.000000 18 O 4.882744 1.702036 0.000000 19 O 3.824880 1.455912 2.611308 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 0.349122 -0.986770 1.703987 2 6 0 0.458504 0.400770 1.164308 3 6 0 -0.460551 -1.404040 -0.528371 4 6 0 -0.140430 -1.911184 0.862249 5 1 0 0.657252 -1.172890 2.725470 6 1 0 -0.293977 -2.955741 1.087071 7 1 0 -0.821202 -2.179898 -1.233031 8 1 0 0.848149 1.135660 1.890959 9 6 0 -1.376310 -0.188376 -0.408778 10 6 0 -0.851483 0.822444 0.543123 11 6 0 -2.510045 -0.085421 -1.102913 12 6 0 -1.440859 1.986447 0.827330 13 1 0 -2.856693 -0.838779 -1.796422 14 1 0 -3.172481 0.767691 -1.038227 15 1 0 -2.367945 2.310024 0.376026 16 1 0 -1.033545 2.709719 1.518092 17 16 0 1.629937 0.256908 -0.298201 18 8 0 0.788368 -0.977034 -1.114334 19 8 0 1.560853 1.515841 -1.026208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572488 1.1201889 0.9690342 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.659744370620 -1.864725389702 3.220068849894 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 0.866447293425 0.757345137857 2.200223340224 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 -0.870316126906 -2.653250888613 -0.998476400662 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 -0.265373546355 -3.611614365945 1.629414554251 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 H5 Shell 5 S 6 bf 17 - 17 1.242025563366 -2.216441417181 5.150391969292 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 H6 Shell 6 S 6 bf 18 - 18 -0.555536001612 -5.585540926655 2.054266562899 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 H7 Shell 7 S 6 bf 19 - 19 -1.551846359382 -4.119409792969 -2.330090817461 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 20 - 20 1.602770108583 2.146085723216 3.573394724412 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 C9 Shell 9 SP 6 bf 21 - 24 -2.600849053045 -0.355978265717 -0.772478383252 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 C10 Shell 10 SP 6 bf 25 - 28 -1.609069101027 1.554194363910 1.026353812368 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -4.743297643612 -0.161422666926 -2.084203432503 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 -2.722829465933 3.753841633603 1.563427207417 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 -5.398367916199 -1.585062742363 -3.394745513194 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 -5.995119711476 1.450725802921 -1.961964607871 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 -4.474767897932 4.365312257404 0.710586244741 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 -1.953117087261 5.120627369303 2.868778210421 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 3.080134753248 0.485486487725 -0.563518136656 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 1.489799021894 -1.846327300644 -2.105785994666 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 2.949583838975 2.864525122134 -1.939251989480 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 352.8246297461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_pdt_optfreq2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323588533020E-01 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.51D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.64D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.15D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17307 -1.11267 -1.03892 -1.01202 -0.98350 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79889 -0.78177 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54780 -0.52784 -0.51910 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39726 -0.38787 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00887 -0.00173 0.01788 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06334 0.11377 0.11653 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13605 0.14834 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22820 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26767 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17307 -1.11267 -1.03892 -1.01202 -0.98350 1 1 C 1S 0.19200 -0.24192 -0.09640 0.42540 -0.11806 2 1PX -0.01442 0.03867 0.01886 -0.01317 0.04376 3 1PY 0.03313 0.01104 -0.05244 -0.00769 0.12815 4 1PZ -0.08723 0.08992 0.00064 -0.06073 0.04415 5 2 C 1S 0.28086 -0.14216 -0.20758 0.26623 0.19900 6 1PX -0.00431 0.07520 0.09087 0.02386 -0.04843 7 1PY -0.04008 0.08366 -0.03700 -0.11087 0.09287 8 1PZ -0.09241 -0.01359 -0.00233 0.05632 -0.02588 9 3 C 1S 0.22342 -0.33407 0.13874 -0.14186 -0.26740 10 1PX 0.06399 -0.04652 0.18651 0.03312 0.13110 11 1PY 0.07641 -0.04934 -0.00399 -0.08538 0.04345 12 1PZ 0.03638 -0.04560 -0.08126 0.13518 -0.07854 13 4 C 1S 0.17483 -0.27801 0.00477 0.27681 -0.30041 14 1PX 0.01783 -0.01215 0.01513 0.06699 0.02350 15 1PY 0.08759 -0.09797 -0.02362 0.08484 -0.02184 16 1PZ -0.02623 0.03713 -0.06060 0.12411 0.02413 17 5 H 1S 0.04960 -0.06932 -0.03825 0.16657 -0.03875 18 6 H 1S 0.04186 -0.08235 0.00579 0.09555 -0.12745 19 7 H 1S 0.05776 -0.11220 0.05474 -0.08314 -0.13206 20 8 H 1S 0.08801 -0.03195 -0.09523 0.10512 0.10480 21 9 C 1S 0.17639 -0.24554 -0.24629 -0.37338 -0.20960 22 1PX 0.07432 -0.05252 0.06636 0.10894 0.06555 23 1PY -0.00757 0.03900 -0.10344 -0.02043 0.14310 24 1PZ 0.03172 -0.02201 -0.04877 0.09201 0.09312 25 10 C 1S 0.20703 -0.17598 -0.39832 -0.10738 0.30636 26 1PX 0.06393 0.00087 0.04200 0.13476 0.01813 27 1PY -0.05387 0.06569 -0.04450 -0.02537 0.15537 28 1PZ -0.01205 0.01201 -0.01090 0.10156 0.08498 29 11 C 1S 0.04775 -0.10517 -0.19776 -0.38429 -0.23517 30 1PX 0.03652 -0.05630 -0.05612 -0.10650 -0.06222 31 1PY -0.00327 0.01255 -0.02144 0.00553 0.05232 32 1PZ 0.01942 -0.03228 -0.05839 -0.06047 -0.01987 33 12 C 1S 0.06491 -0.06301 -0.30867 -0.12946 0.35014 34 1PX 0.02931 -0.01289 -0.04939 0.01617 0.06913 35 1PY -0.04180 0.04181 0.11171 0.04102 -0.07971 36 1PZ -0.00969 0.00960 0.02885 0.04082 -0.00373 37 13 H 1S 0.01492 -0.03800 -0.05864 -0.14593 -0.11135 38 14 H 1S 0.01418 -0.03211 -0.08930 -0.14873 -0.06589 39 15 H 1S 0.01770 -0.02294 -0.11711 -0.07408 0.11963 40 16 H 1S 0.02278 -0.01768 -0.11011 -0.03089 0.14826 41 17 S 1S 0.52363 0.27529 0.06844 0.03631 0.07438 42 1PX -0.16413 0.03696 -0.04457 -0.00553 -0.08433 43 1PY 0.11639 0.25329 -0.13539 0.00448 -0.14250 44 1PZ -0.07539 -0.14118 -0.08504 0.10360 0.03359 45 1D 0 -0.00739 -0.00605 -0.00680 0.00883 0.00353 46 1D+1 -0.00535 0.00452 0.01423 -0.01370 0.00090 47 1D-1 -0.03226 -0.04491 0.01442 -0.00071 0.03588 48 1D+2 -0.03510 -0.04625 -0.00449 0.00586 0.01435 49 1D-2 0.01172 -0.00735 0.01863 -0.00315 0.01021 50 18 O 1S 0.30082 -0.21567 0.60742 -0.26028 0.34509 51 1PX -0.03876 0.12742 -0.06877 0.07620 0.07524 52 1PY 0.09015 0.06119 0.01334 -0.00371 0.07361 53 1PZ 0.11818 -0.08204 0.09935 -0.00181 0.02977 54 19 O 1S 0.39628 0.50359 -0.06007 -0.05314 -0.24215 55 1PX -0.01768 0.01549 -0.00395 -0.00007 -0.02208 56 1PY -0.20287 -0.19126 -0.00580 0.01456 0.03566 57 1PZ 0.11892 0.11171 -0.02587 0.01020 -0.02473 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79889 -0.78177 -0.71130 1 1 C 1S -0.12176 0.29828 -0.19104 -0.15813 -0.23641 2 1PX -0.06779 -0.02337 -0.07402 0.05040 -0.09739 3 1PY -0.14731 -0.21909 -0.18198 0.02665 -0.05517 4 1PZ -0.03709 0.03158 -0.12968 -0.05556 -0.15013 5 2 C 1S -0.25413 -0.25359 -0.25984 0.11407 0.14311 6 1PX -0.09725 0.02547 -0.00991 0.20740 -0.15366 7 1PY 0.07364 -0.09295 -0.00719 0.09500 0.20636 8 1PZ -0.00912 0.07602 -0.23578 -0.02909 -0.08230 9 3 C 1S 0.29087 -0.27950 -0.07791 0.18779 -0.12154 10 1PX 0.05509 0.08617 -0.09392 -0.02406 0.15166 11 1PY -0.10890 -0.05133 0.04000 -0.19325 -0.17707 12 1PZ 0.03269 0.04366 0.22749 0.01285 0.11045 13 4 C 1S 0.24478 0.25746 0.20448 0.09797 0.25372 14 1PX -0.04537 0.09329 -0.03766 -0.03850 -0.04313 15 1PY -0.05197 -0.00896 -0.04217 -0.10088 -0.18142 16 1PZ -0.10947 0.22475 -0.01648 -0.16450 -0.06091 17 5 H 1S -0.07007 0.16997 -0.15520 -0.09672 -0.21095 18 6 H 1S 0.13044 0.14175 0.11747 0.08658 0.22412 19 7 H 1S 0.14416 -0.12929 -0.11479 0.16654 -0.05012 20 8 H 1S -0.10477 -0.11203 -0.21336 0.12163 0.08068 21 9 C 1S -0.13214 -0.09599 0.13886 -0.23078 -0.18987 22 1PX 0.15612 -0.21673 0.08157 -0.10679 -0.08196 23 1PY -0.04165 0.10688 0.06968 -0.15815 0.15113 24 1PZ 0.09459 -0.06597 0.12674 -0.15696 0.06402 25 10 C 1S 0.13921 -0.08709 0.10099 -0.23434 0.21441 26 1PX -0.10221 -0.17581 -0.08188 0.05842 0.15816 27 1PY 0.16718 0.16083 -0.08132 0.21375 -0.01266 28 1PZ 0.03944 0.00587 -0.14273 0.11813 0.08646 29 11 C 1S -0.34293 0.26840 -0.15565 0.18062 0.19699 30 1PX -0.02574 -0.05544 0.06135 -0.11023 -0.19201 31 1PY 0.00344 0.04801 0.02958 -0.05128 0.06729 32 1PZ -0.01156 -0.00377 0.06917 -0.10093 -0.07644 33 12 C 1S 0.35745 0.25595 -0.04407 0.23121 -0.22788 34 1PX 0.01892 -0.05852 -0.02289 -0.01641 0.15188 35 1PY -0.02915 0.02652 -0.05054 0.15034 -0.18578 36 1PZ -0.00136 -0.01492 -0.05663 0.06248 -0.01134 37 13 H 1S -0.14975 0.11606 -0.12186 0.16333 0.13555 38 14 H 1S -0.14258 0.16709 -0.07962 0.10322 0.18457 39 15 H 1S 0.14673 0.15821 -0.00970 0.13264 -0.20948 40 16 H 1S 0.15739 0.11025 -0.06686 0.18568 -0.15584 41 17 S 1S -0.21768 -0.00712 0.33607 0.32349 -0.13907 42 1PX 0.08115 0.04390 -0.06036 -0.02781 -0.02142 43 1PY 0.12337 -0.07293 -0.15259 -0.02180 0.03153 44 1PZ -0.08693 -0.13917 -0.05457 0.14793 0.01495 45 1D 0 -0.01272 -0.00579 -0.00589 0.00958 -0.00410 46 1D+1 0.00620 0.02020 0.01365 -0.01445 -0.00826 47 1D-1 -0.03082 0.00422 0.03081 0.01175 0.00713 48 1D+2 -0.01380 -0.01988 0.00466 0.00801 -0.00044 49 1D-2 -0.01009 0.01290 0.01617 -0.00282 -0.00903 50 18 O 1S -0.03117 0.24648 -0.15903 -0.17751 0.10962 51 1PX -0.16351 0.16532 0.24949 0.00998 0.05312 52 1PY -0.14714 0.05502 0.23748 -0.00810 -0.10404 53 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01876 54 19 O 1S 0.26595 0.06966 -0.32416 -0.28601 0.10071 55 1PX 0.01779 0.01647 -0.01964 -0.00503 -0.01563 56 1PY 0.00709 -0.02068 -0.10726 -0.07453 0.07164 57 1PZ -0.00610 -0.03374 0.01859 0.08737 -0.01639 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59767 -0.55691 1 1 C 1S -0.00888 -0.06805 -0.12835 -0.07033 -0.03095 2 1PX -0.03982 -0.12335 0.06291 -0.08351 0.07898 3 1PY 0.09751 0.11953 0.12471 -0.29104 0.02458 4 1PZ -0.31172 -0.11194 -0.12710 -0.11761 0.32119 5 2 C 1S -0.03927 0.09075 0.18347 0.01989 0.02695 6 1PX -0.03363 -0.18234 0.27126 0.01901 -0.00251 7 1PY -0.25490 0.00556 0.01500 0.21077 0.06961 8 1PZ -0.14119 0.11379 0.12728 -0.22299 -0.02384 9 3 C 1S -0.00314 -0.00591 -0.10816 -0.15315 0.04858 10 1PX 0.22470 -0.26002 0.09584 0.08073 -0.06584 11 1PY 0.11256 0.07952 -0.04495 0.33923 0.11807 12 1PZ 0.16901 0.21144 0.14533 -0.11523 -0.00680 13 4 C 1S -0.07381 0.04115 0.12624 0.07907 -0.01366 14 1PX 0.09114 -0.13074 -0.02216 0.11029 -0.12055 15 1PY 0.35211 0.07483 -0.15503 -0.02742 -0.30871 16 1PZ -0.13595 -0.06276 -0.11783 0.30752 0.00087 17 5 H 1S -0.21397 -0.13905 -0.14713 -0.09860 0.21433 18 6 H 1S -0.28110 -0.02113 0.15132 0.08756 0.21429 19 7 H 1S -0.17247 -0.06727 -0.12242 -0.20656 -0.01250 20 8 H 1S -0.19351 0.05575 0.21479 0.01741 0.03514 21 9 C 1S -0.13269 0.04307 0.17113 0.09121 -0.01358 22 1PX 0.08417 0.01096 -0.16857 0.06475 0.31233 23 1PY 0.06226 -0.27684 0.14537 -0.07128 0.03425 24 1PZ 0.08878 -0.03535 0.01451 -0.17527 0.13896 25 10 C 1S -0.06096 -0.09330 -0.18174 -0.07525 -0.00216 26 1PX -0.00780 0.14849 -0.10181 0.22569 0.07933 27 1PY -0.08567 -0.04045 -0.11643 0.00481 -0.20114 28 1PZ -0.04560 0.18324 -0.13797 -0.02418 -0.15636 29 11 C 1S 0.10157 0.00862 -0.07299 0.00772 0.00770 30 1PX -0.23598 0.03134 0.22597 0.14490 -0.29884 31 1PY 0.11042 -0.19825 0.15240 -0.11165 0.15329 32 1PZ -0.09442 -0.04264 0.26156 -0.05625 -0.15497 33 12 C 1S 0.06493 0.07260 0.03305 0.03991 0.00623 34 1PX -0.13414 0.04682 -0.22181 0.09507 -0.20721 35 1PY 0.11244 0.17270 0.18261 0.22699 0.19320 36 1PZ -0.02164 0.17914 -0.04523 0.10991 -0.07715 37 13 H 1S 0.08686 0.09861 -0.26670 0.04155 0.07030 38 14 H 1S 0.19874 -0.10807 -0.03527 -0.11722 0.21935 39 15 H 1S 0.13870 -0.00552 0.18873 -0.02053 0.19684 40 16 H 1S 0.03645 0.19264 0.03209 0.19029 0.00997 41 17 S 1S -0.06531 -0.17029 -0.07822 -0.07118 -0.07181 42 1PX -0.06073 -0.04111 -0.00458 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0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.12304 32 1PZ 0.00000 1.03427 33 12 C 1S 0.00000 0.00000 1.12039 34 1PX 0.00000 0.00000 0.00000 1.10701 35 1PY 0.00000 0.00000 0.00000 0.00000 1.04188 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1PZ 1.09079 37 13 H 1S 0.00000 0.84308 38 14 H 1S 0.00000 0.00000 0.83929 39 15 H 1S 0.00000 0.00000 0.00000 0.83724 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83918 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 17 S 1S 1.85374 42 1PX 0.00000 1.03351 43 1PY 0.00000 0.00000 0.76827 44 1PZ 0.00000 0.00000 0.00000 0.80306 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06484 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 1D+1 0.05169 47 1D-1 0.00000 0.06993 48 1D+2 0.00000 0.00000 0.08306 49 1D-2 0.00000 0.00000 0.00000 0.09450 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88037 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.42504 52 1PY 0.00000 1.61771 53 1PZ 0.00000 0.00000 1.64928 54 19 O 1S 0.00000 0.00000 0.00000 1.88302 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73923 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 1.41146 57 1PZ 0.00000 1.61899 Gross orbital populations: 1 1 1 C 1S 1.10955 2 1PX 0.99172 3 1PY 0.94891 4 1PZ 1.04548 5 2 C 1S 1.13437 6 1PX 1.08974 7 1PY 1.06042 8 1PZ 1.13005 9 3 C 1S 1.10021 10 1PX 0.81673 11 1PY 0.97639 12 1PZ 0.95010 13 4 C 1S 1.12911 14 1PX 1.03398 15 1PY 1.07396 16 1PZ 1.01313 17 5 H 1S 0.85034 18 6 H 1S 0.83581 19 7 H 1S 0.85108 20 8 H 1S 0.82109 21 9 C 1S 1.10901 22 1PX 0.97873 23 1PY 0.97777 24 1PZ 0.98158 25 10 C 1S 1.08587 26 1PX 0.92596 27 1PY 0.95255 28 1PZ 0.94799 29 11 C 1S 1.12114 30 1PX 1.03335 31 1PY 1.12304 32 1PZ 1.03427 33 12 C 1S 1.12039 34 1PX 1.10701 35 1PY 1.04188 36 1PZ 1.09079 37 13 H 1S 0.84308 38 14 H 1S 0.83929 39 15 H 1S 0.83724 40 16 H 1S 0.83918 41 17 S 1S 1.85374 42 1PX 1.03351 43 1PY 0.76827 44 1PZ 0.80306 45 1D 0 0.06484 46 1D+1 0.05169 47 1D-1 0.06993 48 1D+2 0.08306 49 1D-2 0.09450 50 18 O 1S 1.88037 51 1PX 1.42504 52 1PY 1.61771 53 1PZ 1.64928 54 19 O 1S 1.88302 55 1PX 1.73923 56 1PY 1.41146 57 1PZ 1.61899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095658 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250181 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835807 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851080 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821093 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047104 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912363 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311801 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360063 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839294 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839184 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822603 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572407 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 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 6.652702 Mulliken charges: 1 1 C -0.095658 2 C -0.414573 3 C 0.156569 4 C -0.250181 5 H 0.149665 6 H 0.164193 7 H 0.148920 8 H 0.178907 9 C -0.047104 10 C 0.087637 11 C -0.311801 12 C -0.360063 13 H 0.156916 14 H 0.160706 15 H 0.162765 16 H 0.160816 17 S 1.177397 18 O -0.572407 19 O -0.652702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054006 2 C -0.235666 3 C 0.305489 4 C -0.085988 9 C -0.047104 10 C 0.087637 11 C 0.005821 12 C -0.036482 17 S 1.177397 18 O -0.572407 19 O -0.652702 APT charges: 1 1 C -0.051586 2 C -0.547122 3 C 0.368484 4 C -0.365512 5 H 0.173199 6 H 0.202669 7 H 0.104674 8 H 0.170784 9 C -0.046729 10 C 0.177661 11 C -0.393390 12 C -0.468704 13 H 0.202108 14 H 0.170113 15 H 0.175456 16 H 0.205935 17 S 1.409580 18 O -0.772897 19 O -0.714716 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121613 2 C -0.376337 3 C 0.473159 4 C -0.162844 9 C -0.046729 10 C 0.177661 11 C -0.021169 12 C -0.087313 17 S 1.409580 18 O -0.772897 19 O -0.714716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7582 Y= -1.5133 Z= 3.4999 Tot= 3.8877 N-N= 3.528246297461D+02 E-N=-6.337213636853D+02 KE=-3.453664251273D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173067 -0.998824 2 O -1.112670 -0.981460 3 O -1.038917 -0.956342 4 O -1.012023 -1.000948 5 O -0.983497 -0.946083 6 O -0.903103 -0.878567 7 O -0.865722 -0.847386 8 O -0.798888 -0.728243 9 O -0.781769 -0.749504 10 O -0.711299 -0.715796 11 O -0.645869 -0.621740 12 O -0.637446 -0.551004 13 O -0.613027 -0.595391 14 O -0.597672 -0.544844 15 O -0.556914 -0.514837 16 O -0.547795 -0.455870 17 O -0.527841 -0.491495 18 O -0.519102 -0.510239 19 O -0.504813 -0.471567 20 O -0.494274 -0.421057 21 O -0.472671 -0.400577 22 O -0.467085 -0.398294 23 O -0.452904 -0.421665 24 O -0.433328 -0.421732 25 O -0.409215 -0.345654 26 O -0.397257 -0.289706 27 O -0.387870 -0.366403 28 O -0.360098 -0.364134 29 O -0.321849 -0.278961 30 V -0.008874 -0.212813 31 V -0.001725 -0.250364 32 V 0.017876 -0.190039 33 V 0.034463 -0.195012 34 V 0.041637 -0.142561 35 V 0.063336 -0.236733 36 V 0.113768 -0.216512 37 V 0.116529 -0.147299 38 V 0.126981 -0.229995 39 V 0.135480 -0.201785 40 V 0.136046 -0.215816 41 V 0.148344 -0.241087 42 V 0.183331 -0.238031 43 V 0.188819 -0.256862 44 V 0.201564 -0.213176 45 V 0.202662 -0.185841 46 V 0.203851 -0.173583 47 V 0.204284 -0.194544 48 V 0.206964 -0.168991 49 V 0.209822 -0.164567 50 V 0.211848 -0.214824 51 V 0.213487 -0.223726 52 V 0.221160 -0.246299 53 V 0.223844 -0.241891 54 V 0.228197 -0.129162 55 V 0.232260 -0.122803 56 V 0.235158 -0.246379 57 V 0.267666 -0.036082 Total kinetic energy from orbitals=-3.453664251273D+01 Exact polarizability: 89.197 7.503 110.078 9.827 12.786 79.799 Approx polarizability: 63.283 7.844 92.954 10.001 9.840 63.864 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3707 -0.1027 -0.0305 0.9007 1.5275 1.9026 Low frequencies --- 55.7141 111.1704 177.5384 Diagonal vibrational polarizability: 31.2144442 11.5860714 24.4233350 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 -- 55.7141 111.1704 177.5384 Red. masses -- 4.0852 6.3263 5.3462 Frc consts -- 0.0075 0.0461 0.0993 IR Inten -- 0.3171 4.3191 4.9921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 2 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 3 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 4 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 5 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 6 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 7 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 8 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 9 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 10 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 11 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 12 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 13 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 14 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 15 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 16 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 17 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 19 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.3834 293.3236 302.7420 Red. masses -- 7.0808 6.4284 3.2768 Frc consts -- 0.2138 0.3259 0.1769 IR Inten -- 14.5976 5.3064 5.4911 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 3 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 4 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 5 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.14 6 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 7 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 9 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.02 -0.03 -0.01 10 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 11 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 12 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 13 1 0.10 0.15 -0.14 -0.13 0.16 0.15 -0.27 0.37 0.03 14 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 15 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 16 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 7 8 9 A A A Frequencies -- 345.4417 363.6855 392.4467 Red. masses -- 3.5131 6.8659 2.6572 Frc consts -- 0.2470 0.5351 0.2411 IR Inten -- 0.8971 35.0137 2.5118 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 5 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 6 1 0.13 0.01 -0.07 -0.51 0.18 0.22 -0.30 0.02 -0.03 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 8 1 -0.11 0.07 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 9 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 10 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 11 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 12 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 13 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 14 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 15 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 16 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4325 470.6348 512.2159 Red. masses -- 3.3256 2.9838 3.6147 Frc consts -- 0.3888 0.3894 0.5588 IR Inten -- 12.2021 7.9469 10.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 4 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.08 0.08 0.03 5 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 6 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 7 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 10 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 11 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 12 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 13 1 -0.23 -0.23 0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 14 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 15 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 16 1 -0.29 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 17 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 19 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 13 14 15 A A A Frequencies -- 562.0051 614.5625 618.2613 Red. masses -- 2.7397 1.8419 1.2962 Frc consts -- 0.5098 0.4099 0.2919 IR Inten -- 9.0224 6.3047 5.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.04 -0.09 0.10 0.02 0.00 0.02 2 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 -0.02 0.00 0.04 3 6 -0.10 0.04 -0.06 0.06 0.06 0.05 0.02 0.03 -0.03 4 6 0.07 0.08 -0.11 0.00 -0.03 0.07 -0.02 0.06 -0.02 5 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 0.02 -0.05 0.01 6 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 -0.11 0.07 -0.03 7 1 -0.13 0.06 -0.07 0.01 0.02 0.12 0.05 0.04 -0.05 8 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 0.02 0.02 9 6 -0.05 0.03 0.02 0.01 0.07 -0.07 -0.05 -0.03 0.04 10 6 0.15 -0.05 0.00 0.00 0.05 -0.06 -0.03 -0.03 0.05 11 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.01 12 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 0.01 0.00 0.00 13 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 -0.34 -0.29 0.47 14 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 0.34 0.32 -0.54 15 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 -0.02 -0.02 0.04 16 1 0.16 0.16 -0.39 0.28 0.29 -0.45 0.07 0.05 -0.10 17 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.01 18 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 0.06 -0.01 -0.03 19 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.3925 697.9192 751.2834 Red. masses -- 6.4315 3.5328 4.7998 Frc consts -- 1.5059 1.0139 1.5962 IR Inten -- 59.7029 47.3649 3.1239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 4 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 5 1 -0.25 0.07 0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 6 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 7 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 0.04 -0.06 0.00 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 10 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 11 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 12 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 13 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 14 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 15 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 16 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 19 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3212 837.5808 864.4389 Red. masses -- 2.3183 3.9199 1.8654 Frc consts -- 0.9214 1.6202 0.8213 IR Inten -- 14.0432 3.1049 15.1062 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 6 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 7 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 10 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 11 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 12 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 13 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 14 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 15 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 16 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.26 0.27 0.00 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0450 948.8174 966.8554 Red. masses -- 1.7887 1.5848 1.5876 Frc consts -- 0.9155 0.8406 0.8744 IR Inten -- 7.2868 9.8275 3.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 0.03 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 4 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 5 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 6 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 7 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 8 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 10 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 11 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 12 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 13 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 14 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 15 1 -0.01 0.18 0.08 -0.04 0.52 0.26 -0.01 0.19 0.09 16 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6138 1035.7778 1041.9905 Red. masses -- 1.3847 3.1596 1.4125 Frc consts -- 0.8649 1.9971 0.9036 IR Inten -- 14.8847 68.0441 131.6709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 4 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 5 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 6 1 -0.01 0.02 0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.11 7 1 -0.03 0.01 0.00 0.45 -0.13 0.00 0.09 -0.11 0.10 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 10 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 11 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 12 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 13 1 -0.10 -0.07 0.13 0.00 -0.26 0.32 0.37 0.26 -0.45 14 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 15 1 0.34 0.30 -0.49 0.03 -0.05 -0.09 0.10 0.07 -0.16 16 1 0.34 0.28 -0.50 -0.08 0.10 -0.02 0.08 0.11 -0.15 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8870 1073.9652 1091.8759 Red. masses -- 2.0673 2.3474 1.9601 Frc consts -- 1.3709 1.5952 1.3768 IR Inten -- 9.5728 138.9693 118.4897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 4 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 5 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 6 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 7 1 0.02 -0.44 0.60 -0.10 0.27 -0.33 -0.11 0.02 0.03 8 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.43 -0.64 9 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 10 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 11 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 12 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 13 1 0.01 -0.08 0.10 -0.10 0.09 -0.08 0.05 -0.01 -0.01 14 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 15 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 16 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 19 8 0.00 -0.10 0.05 0.01 -0.18 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4439 1145.9468 1195.4999 Red. masses -- 1.7406 1.1681 1.4567 Frc consts -- 1.2829 0.9038 1.2267 IR Inten -- 52.2280 3.5681 5.9752 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 6 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.71 -0.30 -0.06 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 10 6 0.05 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 12 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 13 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 14 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 15 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 16 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.03 -0.01 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6162 1225.3729 1258.1267 Red. masses -- 1.5036 2.2696 1.8260 Frc consts -- 1.2727 2.0079 1.7030 IR Inten -- 20.5465 13.9298 41.9101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 6 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 7 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 10 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 11 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 12 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 13 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.04 -0.01 14 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 15 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 16 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.4299 1312.7251 1330.4776 Red. masses -- 2.2493 2.4357 1.1570 Frc consts -- 2.2793 2.4730 1.2067 IR Inten -- 16.3798 0.3190 18.1939 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 -0.01 0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 3 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 4 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 5 1 -0.18 -0.60 -0.12 0.04 0.10 0.00 -0.01 -0.03 0.00 6 1 -0.22 -0.13 -0.58 -0.05 -0.05 -0.21 0.01 0.00 0.00 7 1 -0.04 -0.01 -0.03 0.13 -0.15 0.02 -0.06 0.04 -0.02 8 1 -0.10 0.03 -0.07 0.16 -0.07 0.04 0.05 -0.07 0.04 9 6 0.00 -0.01 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 10 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 12 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 13 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 14 1 -0.02 -0.02 -0.04 0.37 0.26 0.41 0.28 0.23 0.33 15 1 0.00 0.16 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 16 1 -0.09 0.07 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 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 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8232 1736.9346 1790.8793 Red. masses -- 1.4495 8.5752 9.7417 Frc consts -- 1.5583 15.2428 18.4085 IR Inten -- 40.1940 6.4393 6.4768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 7 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 10 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 11 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 12 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 13 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 14 1 0.22 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 15 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 16 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 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 -0.01 -0.01 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 43 44 45 A A A Frequencies -- 1803.4237 2705.4788 2720.2229 Red. masses -- 9.9226 1.0676 1.0705 Frc consts -- 19.0139 4.6040 4.6670 IR Inten -- 0.4988 55.5935 39.8753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 6 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 13 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 14 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 15 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 16 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 46 47 48 A A A Frequencies -- 2723.7115 2729.3805 2757.8672 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8810 75.9309 100.4080 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 5 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 7 1 0.03 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 0.03 0.06 0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 13 1 0.25 0.43 0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 14 1 -0.47 0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 15 1 0.11 -0.04 0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 1 0.03 0.07 0.06 0.20 0.45 0.40 0.00 0.00 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 -- 2773.0109 2781.0454 2789.7234 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5011 169.5120 124.1760 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 6 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 7 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 8 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 12 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 13 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 14 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 15 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 16 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 -- 1329.705521611.104391862.41227 X 0.99514 -0.07499 0.06378 Y 0.07168 0.99603 0.05269 Z -0.06748 -0.04786 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35725 1.12019 0.96903 Zero-point vibrational energy 353110.5 (Joules/Mol) 84.39543 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.16 159.95 255.44 325.71 422.03 (Kelvin) 435.58 497.01 523.26 564.64 640.88 677.14 736.96 808.60 884.22 889.54 906.99 1004.15 1080.93 1181.70 1205.09 1243.73 1341.00 1365.13 1391.09 1481.38 1490.25 1499.19 1526.38 1545.19 1570.96 1609.19 1648.76 1720.06 1724.54 1763.04 1810.16 1886.85 1888.72 1914.26 1943.53 2499.06 2576.67 2594.72 3892.58 3913.79 3918.81 3926.96 3967.95 3989.74 4001.30 4013.78 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112671 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.975 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.769 Vibrational 88.638 32.014 24.449 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143887D-45 -45.841978 -105.555055 Total V=0 0.104768D+17 16.020228 36.887938 Vib (Bot) 0.235063D-59 -59.628816 -137.300423 Vib (Bot) 1 0.370826D+01 0.569170 1.310562 Vib (Bot) 2 0.184186D+01 0.265257 0.610777 Vib (Bot) 3 0.113226D+01 0.053948 0.124219 Vib (Bot) 4 0.871389D+00 -0.059788 -0.137667 Vib (Bot) 5 0.650767D+00 -0.186575 -0.429604 Vib (Bot) 6 0.627208D+00 -0.202588 -0.466477 Vib (Bot) 7 0.535670D+00 -0.271102 -0.624236 Vib (Bot) 8 0.502740D+00 -0.298656 -0.687682 Vib (Bot) 9 0.456664D+00 -0.340403 -0.783808 Vib (Bot) 10 0.386414D+00 -0.412947 -0.950846 Vib (Bot) 11 0.358206D+00 -0.445868 -1.026648 Vib (Bot) 12 0.317372D+00 -0.498432 -1.147681 Vib (Bot) 13 0.276010D+00 -0.559076 -1.287320 Vib (Bot) 14 0.239323D+00 -0.621015 -1.429939 Vib (Bot) 15 0.236969D+00 -0.625308 -1.439824 Vib (V=0) 0.171155D+03 2.233390 5.142570 Vib (V=0) 1 0.424181D+01 0.627552 1.444991 Vib (V=0) 2 0.240852D+01 0.381751 0.879013 Vib (V=0) 3 0.173775D+01 0.239987 0.552590 Vib (V=0) 4 0.150465D+01 0.177435 0.408559 Vib (V=0) 5 0.132067D+01 0.120794 0.278138 Vib (V=0) 6 0.130212D+01 0.114650 0.263991 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120905D+01 0.082443 0.189832 Vib (V=0) 9 0.117716D+01 0.070834 0.163102 Vib (V=0) 10 0.113191D+01 0.053814 0.123910 Vib (V=0) 11 0.111507D+01 0.047302 0.108917 Vib (V=0) 12 0.109222D+01 0.038310 0.088213 Vib (V=0) 13 0.107112D+01 0.029839 0.068707 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022557 0.051940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715029D+06 5.854324 13.480079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000094 0.000011157 0.000009038 2 6 -0.000027035 -0.000029033 -0.000013271 3 6 -0.000015988 -0.000002688 -0.000007703 4 6 0.000006222 -0.000003415 0.000001497 5 1 0.000002033 -0.000003874 -0.000000737 6 1 0.000001347 0.000001717 -0.000001258 7 1 -0.000000701 -0.000002519 0.000001321 8 1 -0.000000003 0.000002435 0.000000548 9 6 0.000012180 -0.000000197 0.000003531 10 6 0.000004727 0.000004045 -0.000007433 11 6 -0.000004025 0.000005849 0.000014081 12 6 -0.000005609 -0.000001280 -0.000001299 13 1 -0.000004007 -0.000002148 -0.000002974 14 1 -0.000004019 -0.000002396 -0.000003909 15 1 0.000002413 0.000001383 0.000002880 16 1 0.000002655 0.000001655 0.000000119 17 16 0.000010611 -0.000009506 0.000037462 18 8 0.000005019 -0.000003452 -0.000034636 19 8 0.000014276 0.000032267 0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037462 RMS 0.000011159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028597 RMS 0.000006986 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02892 Eigenvalues --- 0.03558 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05750 0.08012 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09669 0.09932 0.10449 Eigenvalues --- 0.10644 0.10688 0.13702 0.14378 0.15110 Eigenvalues --- 0.15567 0.16561 0.20014 0.25077 0.25909 Eigenvalues --- 0.26107 0.26826 0.26915 0.27071 0.27924 Eigenvalues --- 0.28085 0.28588 0.30254 0.32571 0.34547 Eigenvalues --- 0.36375 0.43389 0.48688 0.64546 0.77296 Eigenvalues --- 0.78142 Angle between quadratic step and forces= 65.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043358 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82100 0.00001 0.00000 0.00008 0.00008 2.82109 R2 2.53725 0.00001 0.00000 -0.00001 -0.00001 2.53725 R3 2.04668 0.00000 0.00000 -0.00002 -0.00002 2.04666 R4 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R5 2.85326 0.00000 0.00000 0.00003 0.00003 2.85330 R6 3.55142 -0.00003 0.00000 -0.00026 -0.00026 3.55116 R7 2.86186 0.00001 0.00000 0.00003 0.00003 2.86189 R8 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R9 2.88501 0.00000 0.00000 0.00003 0.00003 2.88504 R10 2.72899 0.00000 0.00000 -0.00008 -0.00008 2.72892 R11 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R12 2.80503 0.00000 0.00000 -0.00001 -0.00001 2.80502 R13 2.51963 -0.00001 0.00000 -0.00002 -0.00002 2.51962 R14 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52336 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R19 3.21638 0.00000 0.00000 0.00018 0.00018 3.21656 R20 2.75127 -0.00003 0.00000 -0.00002 -0.00002 2.75125 A1 2.02641 0.00000 0.00000 -0.00003 -0.00003 2.02638 A2 2.07128 0.00000 0.00000 -0.00003 -0.00003 2.07125 A3 2.18547 0.00001 0.00000 0.00006 0.00006 2.18553 A4 1.98936 0.00000 0.00000 -0.00001 -0.00001 1.98935 A5 1.92276 0.00000 0.00000 -0.00018 -0.00018 1.92258 A6 1.82953 0.00000 0.00000 -0.00003 -0.00003 1.82951 A7 1.97243 0.00000 0.00000 0.00002 0.00002 1.97246 A8 1.92093 0.00001 0.00000 0.00005 0.00005 1.92098 A9 1.81524 0.00000 0.00000 0.00017 0.00017 1.81540 A10 2.00219 0.00000 0.00000 -0.00003 -0.00003 2.00216 A11 1.89813 -0.00001 0.00000 -0.00004 -0.00004 1.89809 A12 1.86376 0.00001 0.00000 0.00013 0.00013 1.86389 A13 1.99545 0.00000 0.00000 -0.00003 -0.00003 1.99541 A14 1.80330 0.00000 0.00000 0.00002 0.00002 1.80332 A15 1.89135 0.00000 0.00000 -0.00003 -0.00003 1.89132 A16 2.00665 0.00000 0.00000 0.00005 0.00005 2.00670 A17 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 A18 2.07742 0.00000 0.00000 -0.00005 -0.00005 2.07737 A19 1.96103 0.00001 0.00000 0.00003 0.00003 1.96106 A20 2.13028 0.00000 0.00000 -0.00002 -0.00002 2.13025 A21 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A22 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A23 2.13984 0.00000 0.00000 -0.00001 -0.00001 2.13983 A24 2.18224 0.00000 0.00000 0.00002 0.00002 2.18226 A25 2.15654 0.00000 0.00000 -0.00001 -0.00001 2.15653 A26 2.15354 0.00000 0.00000 0.00000 0.00000 2.15355 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15408 0.00000 0.00000 -0.00001 -0.00001 2.15408 A29 2.15736 0.00000 0.00000 0.00002 0.00002 2.15738 A30 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A31 1.69154 0.00002 0.00000 0.00018 0.00018 1.69172 A32 1.86854 -0.00001 0.00000 0.00008 0.00008 1.86861 A33 1.94299 -0.00002 0.00000 -0.00057 -0.00057 1.94242 A34 2.03467 -0.00002 0.00000 -0.00021 -0.00021 2.03446 D1 3.12372 0.00000 0.00000 0.00003 0.00003 3.12375 D2 0.88523 0.00000 0.00000 0.00017 0.00017 0.88539 D3 -1.05802 0.00001 0.00000 0.00007 0.00007 -1.05795 D4 -0.01164 0.00000 0.00000 0.00012 0.00012 -0.01152 D5 -2.25013 0.00000 0.00000 0.00026 0.00026 -2.24987 D6 2.08981 0.00001 0.00000 0.00016 0.00016 2.08997 D7 0.03632 0.00000 0.00000 -0.00002 -0.00002 0.03630 D8 -3.13283 0.00000 0.00000 0.00005 0.00005 -3.13279 D9 -3.11197 0.00000 0.00000 -0.00012 -0.00012 -3.11209 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 -0.87243 0.00000 0.00000 -0.00039 -0.00039 -0.87282 D12 2.28037 0.00000 0.00000 -0.00056 -0.00056 2.27981 D13 -3.12016 0.00000 0.00000 -0.00024 -0.00024 -3.12040 D14 0.03263 0.00000 0.00000 -0.00041 -0.00041 0.03223 D15 1.08009 -0.00001 0.00000 -0.00041 -0.00041 1.07968 D16 -2.05029 -0.00001 0.00000 -0.00058 -0.00058 -2.05088 D17 0.93800 0.00000 0.00000 0.00006 0.00006 0.93807 D18 2.94271 -0.00002 0.00000 -0.00046 -0.00046 2.94225 D19 3.08429 0.00001 0.00000 0.00006 0.00006 3.08435 D20 -1.19419 -0.00001 0.00000 -0.00046 -0.00046 -1.19465 D21 -1.08123 0.00001 0.00000 0.00021 0.00021 -1.08102 D22 0.92348 -0.00001 0.00000 -0.00031 -0.00031 0.92316 D23 3.09576 0.00000 0.00000 0.00013 0.00013 3.09590 D24 -0.02033 0.00000 0.00000 0.00007 0.00007 -0.02025 D25 -0.92825 0.00000 0.00000 0.00003 0.00003 -0.92822 D26 2.23885 0.00000 0.00000 -0.00003 -0.00003 2.23882 D27 1.10931 0.00000 0.00000 0.00004 0.00004 1.10935 D28 -2.00678 0.00000 0.00000 -0.00002 -0.00002 -2.00680 D29 0.88015 0.00000 0.00000 -0.00025 -0.00025 0.87990 D30 -2.26428 0.00000 0.00000 -0.00045 -0.00045 -2.26472 D31 -3.14013 0.00000 0.00000 -0.00036 -0.00036 -3.14049 D32 -0.00137 0.00000 0.00000 -0.00055 -0.00055 -0.00193 D33 -1.13967 0.00000 0.00000 -0.00037 -0.00037 -1.14004 D34 1.99909 0.00000 0.00000 -0.00056 -0.00056 1.99852 D35 -1.04295 0.00001 0.00000 0.00016 0.00016 -1.04280 D36 3.12229 0.00000 0.00000 0.00013 0.00013 3.12242 D37 0.99909 0.00000 0.00000 0.00017 0.00017 0.99926 D38 -0.00268 0.00000 0.00000 0.00041 0.00041 -0.00227 D39 3.12739 0.00000 0.00000 0.00059 0.00059 3.12797 D40 -3.14131 0.00000 0.00000 0.00061 0.00061 -3.14070 D41 -0.01125 0.00000 0.00000 0.00079 0.00079 -0.01046 D42 -0.00813 0.00000 0.00000 0.00005 0.00005 -0.00808 D43 -3.13661 0.00001 0.00000 0.00026 0.00026 -3.13635 D44 3.13024 -0.00001 0.00000 -0.00017 -0.00017 3.13007 D45 0.00175 0.00000 0.00000 0.00004 0.00004 0.00180 D46 3.11973 0.00000 0.00000 0.00023 0.00023 3.11996 D47 -0.00276 0.00000 0.00000 0.00012 0.00012 -0.00265 D48 -0.00921 0.00000 0.00000 0.00004 0.00004 -0.00917 D49 -3.13170 0.00000 0.00000 -0.00008 -0.00008 -3.13177 D50 0.06234 -0.00001 0.00000 -0.00016 -0.00016 0.06218 D51 -1.88166 0.00000 0.00000 -0.00017 -0.00017 -1.88183 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-3.544361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8793 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,18) 1.4441 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4844 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,13) 1.081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.082 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.702 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.105 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6755 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2184 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9819 -DE/DX = 0.0 ! ! A5 A(1,2,10) 110.1661 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8244 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.0121 -DE/DX = 0.0 ! ! A8 A(8,2,17) 110.061 -DE/DX = 0.0 ! ! A9 A(10,2,17) 104.0055 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7173 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.7547 -DE/DX = 0.0 ! ! A12 A(4,3,18) 106.7858 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.3307 -DE/DX = 0.0 ! ! A14 A(7,3,18) 103.3213 -DE/DX = 0.0 ! ! A15 A(9,3,18) 108.3664 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9723 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9821 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0274 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.3586 -DE/DX = 0.0 ! ! A20 A(3,9,11) 122.0558 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.5854 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.3594 -DE/DX = 0.0 ! ! A23 A(2,10,12) 122.6039 -DE/DX = 0.0 ! ! A24 A(9,10,12) 125.0333 -DE/DX = 0.0 ! ! A25 A(9,11,13) 123.5607 -DE/DX = 0.0 ! ! A26 A(9,11,14) 123.389 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.0465 -DE/DX = 0.0 ! ! A28 A(10,12,15) 123.4199 -DE/DX = 0.0 ! ! A29 A(10,12,16) 123.6077 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9645 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.918 -DE/DX = 0.0 ! ! A32 A(2,17,19) 107.0593 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.3253 -DE/DX = 0.0 ! ! A34 A(3,18,17) 116.5781 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9758 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.7197 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -60.6202 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6668 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -128.9229 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 119.7372 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.081 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3028 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1182 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -49.9865 -DE/DX = 0.0 ! ! D12 D(1,2,10,12) 130.6555 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -178.7723 -DE/DX = 0.0 ! ! D14 D(8,2,10,12) 1.8698 -DE/DX = 0.0 ! ! D15 D(17,2,10,9) 61.8848 -DE/DX = 0.0 ! ! D16 D(17,2,10,12) -117.4731 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 53.7435 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) 168.6047 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 176.7169 -DE/DX = 0.0 ! ! D20 D(8,2,17,19) -68.4219 -DE/DX = 0.0 ! ! D21 D(10,2,17,18) -61.9499 -DE/DX = 0.0 ! ! D22 D(10,2,17,19) 52.9113 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3741 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1646 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -53.1846 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 128.2767 -DE/DX = 0.0 ! ! D27 D(18,3,4,1) 63.5587 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) -114.98 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 50.429 -DE/DX = 0.0 ! ! D30 D(4,3,9,11) -129.7335 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -179.9161 -DE/DX = 0.0 ! ! D32 D(7,3,9,11) -0.0787 -DE/DX = 0.0 ! ! D33 D(18,3,9,10) -65.2983 -DE/DX = 0.0 ! ! D34 D(18,3,9,11) 114.5392 -DE/DX = 0.0 ! ! D35 D(4,3,18,17) -59.7567 -DE/DX = 0.0 ! ! D36 D(7,3,18,17) 178.8942 -DE/DX = 0.0 ! ! D37 D(9,3,18,17) 57.2438 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -0.1534 -DE/DX = 0.0 ! ! D39 D(3,9,10,12) 179.1861 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) -179.984 -DE/DX = 0.0 ! ! D41 D(11,9,10,12) -0.6445 -DE/DX = 0.0 ! ! D42 D(3,9,11,13) -0.4657 -DE/DX = 0.0 ! ! D43 D(3,9,11,14) -179.7146 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.3495 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 0.1005 -DE/DX = 0.0 ! ! D46 D(2,10,12,15) 178.7473 -DE/DX = 0.0 ! ! D47 D(2,10,12,16) -0.1582 -DE/DX = 0.0 ! ! D48 D(9,10,12,15) -0.5275 -DE/DX = 0.0 ! ! D49 D(9,10,12,16) -179.433 -DE/DX = 0.0 ! ! D50 D(2,17,18,3) 3.5718 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 17:23:05 2017.