Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5604. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tuto rial part 3\xylylene reactant opt min 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 0.94277 -0.74386 -1.01203 C 0.94328 0.74397 -1.01254 C 1.96805 1.41633 -0.1951 C 2.87242 0.72907 0.52839 C 2.87224 -0.72922 0.5285 C 1.96758 -1.41635 -0.19475 C 0.05664 -1.47004 -1.71384 C 0.05812 1.47027 -1.71547 H 1.95855 2.50644 -0.20728 H 3.62851 1.22882 1.13237 H 3.6283 -1.22907 1.13243 H 1.95778 -2.50647 -0.20673 H -0.71836 -1.03932 -2.3326 H -0.71667 1.0396 -2.33452 H 0.05051 2.55008 -1.72727 H 0.04828 -2.54986 -1.72487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4878 estimate D2E/DX2 ! ! R2 R(1,6) 1.4732 estimate D2E/DX2 ! ! R3 R(1,7) 1.3435 estimate D2E/DX2 ! ! R4 R(2,3) 1.4732 estimate D2E/DX2 ! ! R5 R(2,8) 1.3435 estimate D2E/DX2 ! ! R6 R(3,4) 1.3467 estimate D2E/DX2 ! ! R7 R(3,9) 1.0902 estimate D2E/DX2 ! ! R8 R(4,5) 1.4583 estimate D2E/DX2 ! ! R9 R(4,10) 1.0891 estimate D2E/DX2 ! ! R10 R(5,6) 1.3467 estimate D2E/DX2 ! ! R11 R(5,11) 1.0891 estimate D2E/DX2 ! ! R12 R(6,12) 1.0902 estimate D2E/DX2 ! ! R13 R(7,13) 1.0812 estimate D2E/DX2 ! ! R14 R(7,16) 1.0799 estimate D2E/DX2 ! ! R15 R(8,14) 1.0812 estimate D2E/DX2 ! ! R16 R(8,15) 1.0799 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1569 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.7205 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1223 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1566 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.7204 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.1228 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.161 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.3643 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.4746 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6824 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.0021 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.3155 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6819 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.316 estimate D2E/DX2 ! ! A15 A(6,5,11) 122.0021 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.1611 estimate D2E/DX2 ! ! A17 A(1,6,12) 116.364 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4748 estimate D2E/DX2 ! ! A19 A(1,7,13) 123.8053 estimate D2E/DX2 ! ! A20 A(1,7,16) 123.4286 estimate D2E/DX2 ! ! A21 A(13,7,16) 112.7647 estimate D2E/DX2 ! ! A22 A(2,8,14) 123.803 estimate D2E/DX2 ! ! A23 A(2,8,15) 123.4286 estimate D2E/DX2 ! ! A24 A(14,8,15) 112.7669 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0343 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8787 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8044 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.04 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1009 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.7781 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.7423 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.3787 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 0.2155 estimate D2E/DX2 ! ! D10 D(2,1,7,16) 179.748 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -179.9504 estimate D2E/DX2 ! ! D12 D(6,1,7,16) -0.4179 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0521 estimate D2E/DX2 ! ! D14 D(1,2,3,9) 179.8201 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.7966 estimate D2E/DX2 ! ! D16 D(8,2,3,9) -0.3312 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -0.22 estimate D2E/DX2 ! ! D18 D(1,2,8,15) -179.7464 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 179.94 estimate D2E/DX2 ! ! D20 D(3,2,8,15) 0.4136 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.077 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9577 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -179.7887 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1766 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0099 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 179.958 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -179.9767 estimate D2E/DX2 ! ! D28 D(10,4,5,11) -0.0089 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0812 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.7917 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.9525 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -0.1746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942773 -0.743858 -1.012025 2 6 0 0.943276 0.743973 -1.012535 3 6 0 1.968053 1.416329 -0.195101 4 6 0 2.872416 0.729073 0.528392 5 6 0 2.872240 -0.729223 0.528496 6 6 0 1.967582 -1.416353 -0.194746 7 6 0 0.056642 -1.470042 -1.713840 8 6 0 0.058123 1.470272 -1.715469 9 1 0 1.958552 2.506437 -0.207275 10 1 0 3.628509 1.228817 1.132371 11 1 0 3.628302 -1.229072 1.132426 12 1 0 1.957776 -2.506466 -0.206732 13 1 0 -0.718355 -1.039315 -2.332599 14 1 0 -0.716670 1.039603 -2.334515 15 1 0 0.050508 2.550078 -1.727265 16 1 0 0.048277 -2.549862 -1.724868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473238 0.000000 4 C 2.875053 2.469060 1.346713 0.000000 5 C 2.469061 2.875063 2.438143 1.458296 0.000000 6 C 1.473237 2.526854 2.832682 2.438136 1.346712 7 C 1.343546 2.485923 3.780370 4.218091 3.674844 8 C 2.485923 1.343548 2.441774 3.674851 4.218105 9 H 3.499121 2.187580 1.090217 2.129642 3.441755 10 H 3.962709 3.470760 2.134117 1.089133 2.184154 11 H 3.470759 3.962717 3.393656 2.184159 1.089133 12 H 2.187582 3.499126 3.922826 3.441756 2.129647 13 H 2.142558 2.771949 4.220885 4.919970 4.601564 14 H 2.771906 2.142533 3.453513 4.601544 4.919944 15 H 3.486792 2.137730 2.703681 4.045641 4.878980 16 H 2.137737 3.486802 4.664375 4.878971 4.045633 6 7 8 9 10 6 C 0.000000 7 C 2.441766 0.000000 8 C 3.780375 2.940315 0.000000 9 H 3.922820 4.658260 2.638166 0.000000 10 H 3.393647 5.304997 4.573418 2.493135 0.000000 11 H 2.134116 4.573407 5.305011 4.305449 2.457889 12 H 1.090223 2.638155 4.658263 5.012903 4.305448 13 H 3.453524 1.081207 2.698480 4.924956 6.003804 14 H 4.220846 2.698438 1.081202 3.719350 5.561985 15 H 4.664372 4.020147 1.079897 2.439858 4.767110 16 H 2.703673 1.079909 4.020157 5.614125 5.938038 11 12 13 14 15 11 H 0.000000 12 H 2.493138 0.000000 13 H 5.561999 3.719344 0.000000 14 H 6.003778 4.924909 2.078920 0.000000 15 H 5.938048 5.614119 3.720393 1.799680 0.000000 16 H 4.767095 2.439837 1.799670 3.720359 5.099941 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620128 0.743913 0.001156 2 6 0 -0.620134 -0.743918 0.001207 3 6 0 0.690695 -1.416345 0.000479 4 6 0 1.848882 -0.729151 -0.001243 5 6 0 1.848888 0.729145 -0.000786 6 6 0 0.690701 1.416337 0.001168 7 6 0 -1.750469 1.470160 -0.002080 8 6 0 -1.750486 -1.470154 -0.001190 9 1 0 0.675618 -2.506453 0.003591 10 1 0 2.816566 -1.228947 -0.002459 11 1 0 2.816572 1.228942 -0.001538 12 1 0 0.675621 2.506450 0.004913 13 1 0 -2.742199 1.039487 -0.001504 14 1 0 -2.742189 -1.039432 0.000120 15 1 0 -1.763852 -2.549962 0.002807 16 1 0 -1.763826 2.549979 0.001810 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179389 2.3554240 1.3599723 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.171872577815 1.405792659096 0.002184816636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.171882489021 -1.405800787134 0.002280398469 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.305223749305 -2.676503321034 0.000905004637 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 3.493879688348 -1.377894793676 -0.002349826839 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.493891542948 1.377885158393 -0.001485110977 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.305236169564 2.676489838316 0.002206516379 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 C7 Shell 7 SP 6 bf 25 - 28 -3.307907489298 2.778200219267 -0.003929904732 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 C8 Shell 8 SP 6 bf 29 - 32 -3.307939139426 -2.778189288837 -0.002249605388 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 H9 Shell 9 S 6 bf 33 - 33 1.276732518182 -4.736510174307 0.006786758845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 5.322538895350 -2.322372317033 -0.004647671742 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 H11 Shell 11 S 6 bf 35 - 35 5.322549646987 2.322364449415 -0.002906898576 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 H12 Shell 12 S 6 bf 36 - 36 1.276739088321 4.736503466412 0.009283692593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.182005956883 1.964345203161 -0.002841241349 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 -5.181985957777 -1.964242229906 0.000227461068 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 -3.333197136136 -4.818729100359 0.005303796219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -3.333147825673 4.818762596267 0.003420373830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6525131476 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872979095638E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0035 ********************************************************************** 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) Virtual (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 -- -1.08617 -1.00913 -0.98672 -0.89938 -0.83271 Alpha occ. eigenvalues -- -0.76397 -0.71648 -0.62557 -0.60198 -0.58929 Alpha occ. eigenvalues -- -0.52460 -0.52043 -0.50299 -0.48943 -0.48361 Alpha occ. eigenvalues -- -0.44503 -0.42320 -0.39627 -0.39490 -0.31565 Alpha virt. eigenvalues -- -0.02496 0.04210 0.04233 0.09836 0.14374 Alpha virt. eigenvalues -- 0.14651 0.15761 0.17108 0.19250 0.20055 Alpha virt. eigenvalues -- 0.20138 0.21492 0.21784 0.22044 0.22216 Alpha virt. eigenvalues -- 0.22515 0.22714 0.23021 0.23114 0.24265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08617 -1.00913 -0.98672 -0.89938 -0.83271 1 1 C 1S 0.39171 -0.30150 -0.30425 -0.14536 -0.16563 2 1PX 0.05150 0.18259 -0.00306 0.16521 -0.24543 3 1PY -0.04419 0.01656 -0.20391 -0.09639 0.06954 4 1PZ -0.00017 0.00025 0.00019 0.00025 -0.00027 5 2 C 1S 0.39170 -0.30151 0.30424 0.14535 -0.16563 6 1PX 0.05150 0.18259 0.00306 -0.16522 -0.24543 7 1PY 0.04419 -0.01655 -0.20391 -0.09639 -0.06953 8 1PZ -0.00018 0.00018 -0.00016 -0.00009 -0.00014 9 3 C 1S 0.35042 0.13674 0.37861 -0.28233 -0.21156 10 1PX -0.00330 0.17994 -0.03892 -0.19314 0.15738 11 1PY 0.11802 0.05515 0.00102 -0.01406 -0.01189 12 1PZ -0.00002 -0.00012 0.00007 0.00010 -0.00028 13 4 C 1S 0.33464 0.36929 0.17384 -0.28896 0.28448 14 1PX -0.11574 -0.02824 -0.08455 0.07209 0.19077 15 1PY 0.04676 0.06057 -0.11985 0.18965 0.12405 16 1PZ 0.00021 0.00014 0.00013 -0.00014 -0.00023 17 5 C 1S 0.33464 0.36930 -0.17382 0.28897 0.28447 18 1PX -0.11574 -0.02824 0.08454 -0.07209 0.19077 19 1PY -0.04676 -0.06056 -0.11986 0.18965 -0.12406 20 1PZ 0.00016 0.00010 -0.00017 0.00025 -0.00029 21 6 C 1S 0.35042 0.13675 -0.37860 0.28233 -0.21156 22 1PX -0.00330 0.17994 0.03893 0.19314 0.15737 23 1PY -0.11802 -0.05516 0.00102 -0.01406 0.01189 24 1PZ -0.00010 -0.00011 -0.00002 -0.00005 -0.00027 25 7 C 1S 0.18898 -0.33467 -0.30635 -0.34925 0.29581 26 1PX 0.08812 -0.06630 -0.11077 -0.03724 -0.10960 27 1PY -0.06189 0.08585 0.00846 0.00923 0.00968 28 1PZ 0.00030 -0.00048 -0.00049 -0.00047 0.00024 29 8 C 1S 0.18898 -0.33469 0.30634 0.34925 0.29580 30 1PX 0.08812 -0.06630 0.11077 0.03724 -0.10960 31 1PY 0.06188 -0.08585 0.00846 0.00923 -0.00967 32 1PZ 0.00024 -0.00041 0.00042 0.00046 0.00030 33 9 H 1S 0.10976 0.03175 0.17496 -0.11617 -0.08731 34 10 H 1S 0.09876 0.14300 0.06997 -0.14208 0.19340 35 11 H 1S 0.09876 0.14301 -0.06996 0.14208 0.19340 36 12 H 1S 0.10976 0.03175 -0.17495 0.11617 -0.08732 37 13 H 1S 0.06783 -0.14929 -0.09040 -0.13830 0.19980 38 14 H 1S 0.06784 -0.14930 0.09039 0.13831 0.19979 39 15 H 1S 0.06285 -0.11399 0.13925 0.15541 0.14342 40 16 H 1S 0.06285 -0.11398 -0.13925 -0.15541 0.14343 6 7 8 9 10 O O O O O Eigenvalues -- -0.76397 -0.71648 -0.62557 -0.60198 -0.58929 1 1 C 1S -0.22562 0.19667 0.09954 0.02537 -0.21225 2 1PX 0.03469 0.16371 -0.13714 0.17010 0.14870 3 1PY 0.30872 0.11159 0.08475 0.25969 -0.08030 4 1PZ 0.00010 0.00016 -0.00008 0.00011 0.00072 5 2 C 1S -0.22562 -0.19668 0.09953 0.02537 0.21226 6 1PX 0.03469 -0.16371 -0.13713 0.17010 -0.14869 7 1PY -0.30872 0.11159 -0.08475 -0.25969 -0.08030 8 1PZ 0.00010 0.00004 -0.00008 0.00009 -0.00044 9 3 C 1S 0.27462 -0.14261 0.00878 -0.07144 -0.17417 10 1PX 0.03775 0.28503 -0.06579 -0.28458 0.02457 11 1PY -0.20856 0.01799 -0.28346 0.09847 0.21978 12 1PZ 0.00031 -0.00042 0.00040 0.00008 -0.00082 13 4 C 1S -0.09117 0.23889 0.02958 0.02955 0.18619 14 1PX -0.10717 0.08577 0.35336 0.11337 0.14415 15 1PY -0.20452 -0.14430 -0.14021 0.30629 -0.08114 16 1PZ 0.00026 -0.00012 -0.00035 -0.00033 -0.00042 17 5 C 1S -0.09116 -0.23889 0.02959 0.02955 -0.18619 18 1PX -0.10717 -0.08578 0.35337 0.11337 -0.14413 19 1PY 0.20453 -0.14430 0.14021 -0.30629 -0.08114 20 1PZ 0.00036 0.00001 -0.00024 -0.00054 0.00039 21 6 C 1S 0.27462 0.14261 0.00877 -0.07144 0.17417 22 1PX 0.03775 -0.28503 -0.06578 -0.28457 -0.02459 23 1PY 0.20856 0.01799 0.28346 -0.09847 0.21979 24 1PZ 0.00040 0.00039 0.00053 -0.00011 0.00105 25 7 C 1S 0.17168 -0.25660 -0.08913 0.03273 0.03266 26 1PX -0.05865 0.21608 0.25992 0.18589 -0.26375 27 1PY 0.17946 -0.06803 -0.09530 0.29000 0.24898 28 1PZ 0.00023 -0.00006 0.00025 0.00047 0.00007 29 8 C 1S 0.17167 0.25660 -0.08913 0.03273 -0.03267 30 1PX -0.05865 -0.21608 0.25991 0.18589 0.26376 31 1PY -0.17946 -0.06803 0.09529 -0.29002 0.24898 32 1PZ 0.00029 0.00027 0.00001 0.00041 -0.00020 33 9 H 1S 0.25023 -0.07844 0.18689 -0.08950 -0.24454 34 10 H 1S -0.04306 0.19620 0.26424 -0.00954 0.20820 35 11 H 1S -0.04306 -0.19620 0.26425 -0.00954 -0.20819 36 12 H 1S 0.25023 0.07844 0.18688 -0.08951 0.24455 37 13 H 1S 0.07760 -0.21248 -0.18338 -0.17969 0.11056 38 14 H 1S 0.07760 0.21247 -0.18337 -0.17970 -0.11056 39 15 H 1S 0.18711 0.16720 -0.10482 0.19886 -0.19267 40 16 H 1S 0.18710 -0.16720 -0.10483 0.19885 0.19267 11 12 13 14 15 O O O O O Eigenvalues -- -0.52460 -0.52043 -0.50299 -0.48943 -0.48361 1 1 C 1S -0.04434 -0.05587 -0.00979 -0.00004 -0.06535 2 1PX -0.17467 -0.31478 0.15140 -0.00288 0.01637 3 1PY 0.01922 0.23701 0.04288 0.00071 0.17558 4 1PZ 0.00020 -0.00325 0.00084 0.41174 -0.00163 5 2 C 1S 0.04433 -0.05586 0.00978 -0.00020 -0.06535 6 1PX 0.17467 -0.31478 -0.15140 -0.00259 0.01641 7 1PY 0.01922 -0.23701 0.04284 -0.00075 -0.17559 8 1PZ -0.00016 -0.00305 0.00009 0.41174 -0.00170 9 3 C 1S 0.06558 -0.02589 0.07050 -0.00039 0.07025 10 1PX 0.03239 0.20788 0.10567 0.00148 -0.19850 11 1PY 0.45527 0.05487 -0.10406 -0.00081 -0.16556 12 1PZ -0.00097 -0.00243 0.00047 0.36477 -0.00026 13 4 C 1S 0.03010 0.05115 -0.06305 0.00047 0.01586 14 1PX -0.30864 -0.28049 -0.13879 -0.00144 0.01269 15 1PY 0.02592 0.07410 0.01613 0.00287 0.39495 16 1PZ 0.00020 -0.00141 0.00058 0.35657 -0.00076 17 5 C 1S -0.03010 0.05114 0.06305 0.00046 0.01585 18 1PX 0.30864 -0.28050 0.13879 -0.00158 0.01267 19 1PY 0.02593 -0.07410 0.01607 -0.00310 -0.39495 20 1PZ 0.00000 -0.00152 0.00001 0.35657 -0.00100 21 6 C 1S -0.06558 -0.02589 -0.07049 -0.00029 0.07025 22 1PX -0.03239 0.20789 -0.10570 0.00138 -0.19847 23 1PY 0.45526 -0.05486 -0.10404 0.00054 0.16559 24 1PZ 0.00134 -0.00251 0.00003 0.36477 -0.00019 25 7 C 1S -0.02293 0.02361 -0.04011 -0.00042 -0.02867 26 1PX 0.14649 0.33677 0.17518 0.00101 -0.13777 27 1PY -0.03089 -0.11991 0.45621 -0.00141 -0.29354 28 1PZ 0.00040 -0.00121 0.00109 0.26502 -0.00168 29 8 C 1S 0.02294 0.02361 0.04010 -0.00056 -0.02867 30 1PX -0.14649 0.33678 -0.17517 0.00174 -0.13776 31 1PY -0.03090 0.11990 0.45625 0.00049 0.29348 32 1PZ -0.00019 -0.00148 -0.00046 0.26502 -0.00167 33 9 H 1S -0.29657 -0.06041 0.10361 0.00111 0.16474 34 10 H 1S -0.19204 -0.18462 -0.13547 -0.00208 -0.12249 35 11 H 1S 0.19204 -0.18463 0.13545 -0.00214 -0.12251 36 12 H 1S 0.29656 -0.06040 -0.10360 0.00109 0.16477 37 13 H 1S -0.09596 -0.18703 -0.24661 -0.00062 0.18471 38 14 H 1S 0.09596 -0.18703 0.24663 -0.00126 0.18469 39 15 H 1S 0.02697 -0.08281 -0.30716 -0.00009 -0.23294 40 16 H 1S -0.02696 -0.08281 0.30713 -0.00072 -0.23298 16 17 18 19 20 O O O O O Eigenvalues -- -0.44503 -0.42320 -0.39627 -0.39490 -0.31565 1 1 C 1S -0.06409 0.02332 -0.00012 -0.00065 -0.00027 2 1PX -0.29141 -0.12170 0.00060 0.00066 0.00050 3 1PY -0.01287 -0.37194 -0.00115 -0.00029 -0.00009 4 1PZ -0.00057 -0.00087 -0.36030 -0.34969 -0.23248 5 2 C 1S 0.06409 0.02332 -0.00013 0.00068 0.00024 6 1PX 0.29142 -0.12169 0.00028 -0.00057 -0.00040 7 1PY -0.01287 0.37194 0.00113 0.00013 -0.00013 8 1PZ 0.00060 -0.00119 -0.36030 0.34969 0.23248 9 3 C 1S 0.02342 -0.02995 -0.00033 -0.00037 0.00021 10 1PX -0.34176 0.11546 0.00049 0.00092 -0.00032 11 1PY 0.04960 -0.29101 0.00002 0.00096 -0.00080 12 1PZ 0.00081 -0.00160 0.22544 0.43027 -0.36627 13 4 C 1S 0.02575 0.01972 -0.00015 0.00025 -0.00010 14 1PX 0.29230 -0.06086 0.00069 -0.00007 -0.00048 15 1PY 0.00801 0.28046 0.00006 0.00014 -0.00009 16 1PZ -0.00011 -0.00236 0.44464 0.26143 -0.32261 17 5 C 1S -0.02575 0.01972 -0.00017 -0.00026 0.00009 18 1PX -0.29230 -0.06086 0.00070 0.00009 0.00046 19 1PY 0.00803 -0.28046 -0.00036 0.00004 -0.00032 20 1PZ 0.00043 -0.00232 0.44465 -0.26143 0.32261 21 6 C 1S -0.02342 -0.02995 -0.00027 0.00033 -0.00022 22 1PX 0.34176 0.11546 0.00033 -0.00069 0.00027 23 1PY 0.04959 0.29101 -0.00017 0.00155 -0.00097 24 1PZ -0.00040 -0.00098 0.22545 -0.43027 0.36627 25 7 C 1S 0.03684 -0.02488 0.00071 0.00059 0.00100 26 1PX 0.30524 0.02290 0.00063 0.00028 0.00091 27 1PY 0.07059 0.20351 0.00104 0.00055 0.00051 28 1PZ 0.00050 -0.00026 -0.34878 -0.35247 -0.45576 29 8 C 1S -0.03684 -0.02488 0.00077 -0.00062 -0.00095 30 1PX -0.30524 0.02289 0.00039 -0.00005 -0.00053 31 1PY 0.07058 -0.20350 -0.00096 0.00047 0.00060 32 1PZ -0.00008 -0.00058 -0.34878 0.35246 0.45576 33 9 H 1S -0.02487 0.24132 0.00029 -0.00015 0.00003 34 10 H 1S 0.23249 -0.14914 -0.00002 -0.00021 -0.00012 35 11 H 1S -0.23248 -0.14914 0.00002 0.00007 0.00012 36 12 H 1S 0.02486 0.24132 0.00031 0.00043 0.00001 37 13 H 1S -0.21181 -0.11592 -0.00046 -0.00003 -0.00030 38 14 H 1S 0.21180 -0.11591 -0.00043 -0.00002 0.00030 39 15 H 1S -0.07610 0.16782 0.00045 0.00010 0.00008 40 16 H 1S 0.07611 0.16783 0.00051 0.00000 -0.00010 21 22 23 24 25 V V V V V Eigenvalues -- -0.02496 0.04210 0.04233 0.09836 0.14374 1 1 C 1S -0.00011 -0.00042 0.00042 0.00057 -0.11803 2 1PX 0.00022 0.00044 -0.00043 -0.00040 0.11585 3 1PY -0.00020 -0.00022 0.00009 0.00118 0.49793 4 1PZ -0.24635 -0.37401 0.35489 0.44473 -0.00114 5 2 C 1S -0.00008 -0.00043 -0.00043 -0.00055 0.11804 6 1PX 0.00006 0.00025 0.00017 -0.00004 -0.11582 7 1PY 0.00022 0.00010 0.00004 0.00117 0.49792 8 1PZ -0.24635 -0.37419 -0.35470 -0.44473 0.00110 9 3 C 1S 0.00030 -0.00021 0.00037 0.00017 0.06675 10 1PX -0.00054 0.00041 -0.00051 -0.00016 -0.08064 11 1PY -0.00067 0.00094 -0.00034 0.00129 0.18289 12 1PZ -0.36693 0.42593 -0.24847 0.34500 -0.00121 13 4 C 1S -0.00006 -0.00017 -0.00020 0.00026 0.07966 14 1PX 0.00054 -0.00025 0.00073 -0.00032 0.02060 15 1PY 0.00023 -0.00013 -0.00004 0.00090 0.29093 16 1PZ 0.33220 -0.25441 0.46490 -0.33391 0.00077 17 5 C 1S -0.00007 -0.00019 0.00022 -0.00020 -0.07966 18 1PX 0.00051 -0.00018 -0.00069 0.00018 -0.02059 19 1PY -0.00045 0.00025 0.00027 0.00073 0.29093 20 1PZ 0.33220 -0.25464 -0.46478 0.33391 -0.00063 21 6 C 1S 0.00034 -0.00014 -0.00031 -0.00012 -0.06676 22 1PX -0.00051 0.00024 0.00040 0.00005 0.08067 23 1PY 0.00086 -0.00125 -0.00053 0.00148 0.18291 24 1PZ -0.36693 0.42605 0.24826 -0.34499 0.00144 25 7 C 1S -0.00103 -0.00054 0.00059 0.00020 -0.01465 26 1PX -0.00074 -0.00018 0.00030 -0.00020 -0.01399 27 1PY -0.00039 -0.00058 0.00044 0.00084 0.10447 28 1PZ 0.44081 0.33725 -0.31050 -0.26775 0.00081 29 8 C 1S -0.00100 -0.00054 -0.00061 -0.00032 0.01465 30 1PX -0.00035 0.00008 -0.00010 0.00026 0.01401 31 1PY 0.00044 0.00061 0.00045 0.00079 0.10446 32 1PZ 0.44081 0.33741 0.31033 0.26775 -0.00078 33 9 H 1S -0.00009 0.00038 -0.00022 0.00079 0.19882 34 10 H 1S -0.00009 0.00019 0.00008 0.00030 0.07593 35 11 H 1S -0.00009 0.00024 -0.00010 -0.00025 -0.07594 36 12 H 1S -0.00008 0.00042 0.00015 -0.00086 -0.19883 37 13 H 1S 0.00029 0.00012 -0.00027 -0.00003 0.09230 38 14 H 1S 0.00029 0.00016 0.00026 0.00002 -0.09228 39 15 H 1S 0.00045 0.00049 0.00036 0.00074 0.15411 40 16 H 1S 0.00044 0.00052 -0.00035 -0.00071 -0.15412 26 27 28 29 30 V V V V V Eigenvalues -- 0.14651 0.15761 0.17108 0.19250 0.20055 1 1 C 1S 0.15696 -0.38128 -0.19727 -0.19043 -0.22409 2 1PX 0.40123 -0.17107 -0.25969 0.01535 0.23163 3 1PY 0.11720 0.27306 -0.14145 -0.12248 -0.07092 4 1PZ 0.00037 0.00052 0.00014 0.00063 0.00108 5 2 C 1S 0.15694 0.38128 0.19727 -0.19044 0.22420 6 1PX 0.40124 0.17107 0.25970 0.01536 -0.23175 7 1PY -0.11724 0.27306 -0.14145 0.12249 -0.07100 8 1PZ -0.00012 -0.00059 -0.00023 0.00050 -0.00093 9 3 C 1S -0.17187 -0.11855 -0.15530 0.27665 -0.21025 10 1PX 0.39277 0.16421 0.36023 0.15781 -0.21279 11 1PY -0.15091 -0.12408 -0.02859 0.28467 -0.10664 12 1PZ -0.00023 0.00023 -0.00062 -0.00063 0.00040 13 4 C 1S 0.01005 -0.18188 0.15377 -0.17620 0.34228 14 1PX 0.12814 0.03518 0.12023 0.35764 -0.15374 15 1PY 0.01606 -0.36726 0.37353 0.11106 -0.03345 16 1PZ -0.00025 -0.00026 -0.00009 -0.00041 0.00019 17 5 C 1S 0.01006 0.18188 -0.15377 -0.17618 -0.34221 18 1PX 0.12814 -0.03517 -0.12023 0.35764 0.15392 19 1PY -0.01608 -0.36726 0.37353 -0.11106 -0.03342 20 1PZ -0.00017 0.00002 0.00032 -0.00037 -0.00019 21 6 C 1S -0.17187 0.11855 0.15530 0.27664 0.21038 22 1PX 0.39276 -0.16420 -0.36022 0.15780 0.21283 23 1PY 0.15090 -0.12408 -0.02858 -0.28466 -0.10659 24 1PZ -0.00016 -0.00032 0.00050 -0.00084 -0.00045 25 7 C 1S 0.05359 0.06433 0.03869 0.12516 0.16834 26 1PX 0.15201 0.03528 -0.01855 0.07509 0.25969 27 1PY -0.01265 0.01888 -0.05348 -0.17395 -0.13983 28 1PZ 0.00042 0.00008 -0.00014 0.00004 0.00044 29 8 C 1S 0.05359 -0.06433 -0.03869 0.12516 -0.16840 30 1PX 0.15200 -0.03529 0.01855 0.07513 -0.25987 31 1PY 0.01264 0.01887 -0.05348 0.17394 -0.13991 32 1PZ 0.00041 -0.00009 0.00009 0.00002 -0.00023 33 9 H 1S -0.00563 -0.03659 0.13252 0.06840 0.06630 34 10 H 1S -0.16782 -0.07671 -0.07866 -0.13121 -0.15993 35 11 H 1S -0.16782 0.07671 0.07866 -0.13123 0.15971 36 12 H 1S -0.00562 0.03659 -0.13253 0.06840 -0.06645 37 13 H 1S 0.14051 -0.01152 -0.10599 -0.11426 0.05317 38 14 H 1S 0.14051 0.01152 0.10598 -0.11424 -0.05324 39 15 H 1S -0.05666 0.10994 -0.04035 0.09071 -0.00787 40 16 H 1S -0.05665 -0.10994 0.04036 0.09072 0.00784 31 32 33 34 35 V V V V V Eigenvalues -- 0.20138 0.21492 0.21784 0.22044 0.22216 1 1 C 1S -0.19057 -0.19853 0.11923 -0.12848 0.00960 2 1PX 0.19716 0.23348 -0.16170 -0.05334 -0.04628 3 1PY -0.12553 -0.12654 0.09401 -0.14237 0.05148 4 1PZ 0.00082 0.00085 -0.00039 0.00005 -0.00012 5 2 C 1S -0.19042 0.19855 0.11922 -0.12846 -0.00957 6 1PX 0.19702 -0.23348 -0.16168 -0.05337 0.04618 7 1PY 0.12550 -0.12656 -0.09405 0.14227 0.05147 8 1PZ 0.00057 -0.00074 -0.00029 0.00010 0.00010 9 3 C 1S -0.17983 0.12530 -0.08819 0.24587 -0.24712 10 1PX -0.03930 0.18226 0.09455 -0.03795 -0.07456 11 1PY 0.10742 0.07576 0.31165 -0.11528 0.15554 12 1PZ -0.00064 -0.00004 -0.00073 0.00053 -0.00047 13 4 C 1S -0.13013 -0.30451 -0.08857 -0.06757 -0.08602 14 1PX -0.24382 -0.04883 0.07373 0.02642 -0.25879 15 1PY 0.07004 0.11275 0.03467 0.06671 -0.10037 16 1PZ 0.00049 -0.00007 -0.00002 -0.00013 0.00046 17 5 C 1S -0.13036 0.30449 -0.08864 -0.06756 0.08595 18 1PX -0.24372 0.04882 0.07364 0.02636 0.25883 19 1PY -0.07006 0.11274 -0.03462 -0.06668 -0.10041 20 1PZ 0.00041 0.00015 -0.00004 -0.00016 -0.00050 21 6 C 1S -0.17970 -0.12534 -0.08827 0.24582 0.24716 22 1PX -0.03915 -0.18224 0.09453 -0.03800 0.07460 23 1PY -0.10751 0.07572 -0.31175 0.11527 0.15544 24 1PZ -0.00075 0.00004 -0.00088 0.00058 0.00058 25 7 C 1S 0.10902 0.09552 -0.08373 -0.02373 -0.01447 26 1PX 0.25945 0.27772 -0.02658 0.31266 -0.18625 27 1PY -0.14999 -0.15951 0.32008 0.21547 -0.19699 28 1PZ 0.00032 0.00033 0.00014 0.00058 -0.00052 29 8 C 1S 0.10891 -0.09552 -0.08373 -0.02376 0.01438 30 1PX 0.25930 -0.27776 -0.02666 0.31252 0.18635 31 1PY 0.14989 -0.15950 -0.31993 -0.21536 -0.19723 32 1PZ 0.00016 -0.00009 0.00018 0.00036 0.00039 33 9 H 1S 0.24168 -0.02165 0.34638 -0.27663 0.30772 34 10 H 1S 0.33644 0.31135 0.01438 0.05596 0.21452 35 11 H 1S 0.33656 -0.31133 0.01448 0.05599 -0.21448 36 12 H 1S 0.24165 0.02171 0.34653 -0.27658 -0.30765 37 13 H 1S 0.08036 0.11684 0.16613 0.34310 -0.24530 38 14 H 1S 0.08034 -0.11687 0.16600 0.34296 0.24553 39 15 H 1S 0.05193 -0.06938 -0.25390 -0.18302 -0.21262 40 16 H 1S 0.05193 0.06939 -0.25404 -0.18315 0.21247 36 37 38 39 40 V V V V V Eigenvalues -- 0.22515 0.22714 0.23021 0.23114 0.24265 1 1 C 1S 0.09571 -0.03208 -0.08561 -0.14762 -0.00745 2 1PX 0.03016 -0.10874 0.09887 0.10347 0.20820 3 1PY 0.05584 0.05424 0.23242 -0.14463 -0.06880 4 1PZ -0.00025 -0.00009 0.00036 0.00015 0.00002 5 2 C 1S 0.09568 0.03204 0.08580 -0.14752 0.00746 6 1PX 0.03018 0.10876 -0.09902 0.10331 -0.20822 7 1PY -0.05589 0.05427 0.23225 0.14488 -0.06882 8 1PZ -0.00030 0.00005 -0.00031 0.00004 0.00008 9 3 C 1S 0.11500 -0.02078 0.20306 -0.08241 0.10572 10 1PX 0.19550 -0.05056 -0.01877 -0.17567 0.01057 11 1PY -0.09139 -0.33621 -0.13862 -0.00858 0.08622 12 1PZ 0.00008 0.00064 0.00052 0.00010 -0.00003 13 4 C 1S -0.24777 0.05533 0.06154 0.18839 -0.04269 14 1PX -0.08618 -0.34919 0.11985 0.01922 0.11882 15 1PY 0.19762 0.18094 0.07412 -0.14526 -0.00946 16 1PZ 0.00006 0.00033 -0.00028 0.00001 -0.00017 17 5 C 1S -0.24776 -0.05529 -0.06182 0.18834 0.04268 18 1PX -0.08616 0.34919 -0.11988 0.01902 -0.11882 19 1PY -0.19765 0.18096 0.07389 0.14531 -0.00946 20 1PZ -0.00008 -0.00018 0.00030 0.00011 0.00016 21 6 C 1S 0.11504 0.02078 -0.20290 -0.08265 -0.10571 22 1PX 0.19550 0.05052 0.01902 -0.17566 -0.01055 23 1PY 0.09143 -0.33617 -0.13861 0.00850 0.08621 24 1PZ 0.00016 -0.00083 -0.00058 0.00003 0.00006 25 7 C 1S 0.20733 0.06985 -0.08034 0.37856 0.39865 26 1PX -0.20500 -0.08920 -0.11055 0.02972 -0.15320 27 1PY 0.09360 0.09582 -0.33464 0.10425 0.00010 28 1PZ 0.00055 0.00019 -0.00083 0.00133 0.00104 29 8 C 1S 0.20730 -0.06979 0.07991 0.37861 -0.39872 30 1PX -0.20499 0.08921 0.11053 0.02987 0.15321 31 1PY -0.09353 0.09581 -0.33462 -0.10468 0.00009 32 1PZ 0.00071 -0.00028 0.00077 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0.01559 0.00070 26 1PX 0.00006 0.02520 -0.02905 0.01907 0.00067 27 1PY -0.00003 -0.00933 0.01446 -0.00759 0.00009 28 1PZ -0.01138 0.00025 -0.00062 0.00039 -0.23094 29 8 C 1S 0.00065 0.00395 -0.00163 -0.00007 0.00007 30 1PX 0.00044 0.00618 -0.00149 -0.00293 0.00005 31 1PY -0.00011 0.00521 -0.00187 -0.00257 0.00004 32 1PZ -0.23094 0.00006 -0.00004 0.00004 -0.01138 33 9 H 1S 0.00020 0.04871 -0.00316 -0.07552 -0.00017 34 10 H 1S -0.00079 -0.01917 0.00188 0.02391 0.00010 35 11 H 1S 0.00010 0.57122 0.70871 0.36724 -0.00045 36 12 H 1S -0.00010 -0.01684 0.01580 -0.00329 0.00018 37 13 H 1S 0.00001 -0.00723 0.01107 -0.00431 -0.00023 38 14 H 1S -0.00021 -0.00208 0.00035 0.00314 0.00002 39 15 H 1S -0.00011 -0.00150 0.00151 -0.00131 -0.00003 40 16 H 1S -0.00002 0.00485 -0.00625 0.00095 -0.00010 21 22 23 24 25 21 6 C 1S 1.11379 22 1PX -0.01215 0.97904 23 1PY 0.06506 -0.00219 1.07030 24 1PZ -0.00005 0.00000 0.00008 1.00636 25 7 C 1S -0.02007 0.01398 -0.00715 -0.00009 1.12387 26 1PX -0.02798 0.02553 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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 36 37 38 39 40 36 12 H 1S 0.84924 37 13 H 1S 0.00000 0.84167 38 14 H 1S 0.00000 0.00000 0.84167 39 15 H 1S 0.00000 0.00000 0.00000 0.84365 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84365 Gross orbital populations: 1 1 1 C 1S 1.08951 2 1PX 0.94783 3 1PY 0.94895 4 1PZ 0.95138 5 2 C 1S 1.08951 6 1PX 0.94783 7 1PY 0.94895 8 1PZ 0.95138 9 3 C 1S 1.11379 10 1PX 0.97904 11 1PY 1.07030 12 1PZ 1.00636 13 4 C 1S 1.10722 14 1PX 1.04554 15 1PY 0.99084 16 1PZ 0.99458 17 5 C 1S 1.10722 18 1PX 1.04554 19 1PY 0.99084 20 1PZ 0.99458 21 6 C 1S 1.11379 22 1PX 0.97904 23 1PY 1.07030 24 1PZ 1.00636 25 7 C 1S 1.12387 26 1PX 1.07576 27 1PY 1.11896 28 1PZ 1.04768 29 8 C 1S 1.12387 30 1PX 1.07576 31 1PY 1.11896 32 1PZ 1.04768 33 9 H 1S 0.84924 34 10 H 1S 0.85384 35 11 H 1S 0.85384 36 12 H 1S 0.84924 37 13 H 1S 0.84167 38 14 H 1S 0.84167 39 15 H 1S 0.84365 40 16 H 1S 0.84365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937674 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138175 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169489 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366270 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366267 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853838 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853837 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849235 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841668 0.000000 0.000000 0.000000 14 H 0.000000 0.841669 0.000000 0.000000 15 H 0.000000 0.000000 0.843652 0.000000 16 H 0.000000 0.000000 0.000000 0.843652 Mulliken charges: 1 1 C 0.062326 2 C 0.062324 3 C -0.169490 4 C -0.138173 5 C -0.138175 6 C -0.169489 7 C -0.366270 8 C -0.366267 9 H 0.150764 10 H 0.146162 11 H 0.146163 12 H 0.150765 13 H 0.158332 14 H 0.158331 15 H 0.156348 16 H 0.156348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062326 2 C 0.062324 3 C -0.018725 4 C 0.007989 5 C 0.007988 6 C -0.018724 7 C -0.051590 8 C -0.051588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2431 Y= 0.0001 Z= 0.0145 Tot= 0.2436 N-N= 1.866525131476D+02 E-N=-3.231094643474D+02 KE=-2.480595040369D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086175 -1.081203 2 O -1.009126 -0.999883 3 O -0.986722 -0.982554 4 O -0.899381 -0.888448 5 O -0.832710 -0.832061 6 O -0.763975 -0.752255 7 O -0.716476 -0.712465 8 O -0.625567 -0.604331 9 O -0.601976 -0.556291 10 O -0.589294 -0.589846 11 O -0.524602 -0.505947 12 O -0.520427 -0.476562 13 O -0.502986 -0.505959 14 O -0.489430 -0.472679 15 O -0.483608 -0.467995 16 O -0.445035 -0.422772 17 O -0.423195 -0.419210 18 O -0.396270 -0.399882 19 O -0.394901 -0.395037 20 O -0.315652 -0.337596 21 V -0.024956 -0.291010 22 V 0.042096 -0.252181 23 V 0.042329 -0.247888 24 V 0.098362 -0.215643 25 V 0.143735 -0.196855 26 V 0.146515 -0.192415 27 V 0.157615 -0.207665 28 V 0.171075 -0.177447 29 V 0.192497 -0.180611 30 V 0.200548 -0.189158 31 V 0.201377 -0.206978 32 V 0.214922 -0.188954 33 V 0.217842 -0.200535 34 V 0.220441 -0.217596 35 V 0.222156 -0.214041 36 V 0.225145 -0.216073 37 V 0.227138 -0.182134 38 V 0.230214 -0.198128 39 V 0.231143 -0.220878 40 V 0.242646 -0.220015 Total kinetic energy from orbitals=-2.480595040369D+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 -0.000438386 0.000222542 0.000074294 2 6 -0.000438993 -0.000221201 0.000075982 3 6 0.000203114 0.000128045 -0.000150430 4 6 0.000157145 -0.000036152 0.000177572 5 6 0.000155727 0.000036772 0.000177254 6 6 0.000200670 -0.000131730 -0.000148349 7 6 -0.000083646 -0.000147971 -0.000876033 8 6 -0.000074966 0.000139309 -0.000876527 9 1 -0.000105130 -0.000089294 0.000063077 10 1 -0.000150512 -0.000115488 -0.000131950 11 1 -0.000150048 0.000116055 -0.000132119 12 1 -0.000103803 0.000092018 0.000062053 13 1 0.000455958 -0.000044364 0.000570602 14 1 0.000450898 0.000046338 0.000569528 15 1 -0.000040289 -0.000198229 0.000272905 16 1 -0.000037739 0.000203350 0.000272140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876527 RMS 0.000281706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671046 RMS 0.000157609 Search for a local minimum. Step number 1 out of a maximum of 82 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 --- 0.01033 0.01454 0.01589 0.01769 0.01850 Eigenvalues --- 0.01998 0.02075 0.02182 0.02433 0.02836 Eigenvalues --- 0.02836 0.02836 0.02836 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32828 0.34062 0.34787 0.34788 Eigenvalues --- 0.34913 0.34913 0.35076 0.35849 0.35849 Eigenvalues --- 0.36005 0.36007 0.36612 0.53135 0.54844 Eigenvalues --- 0.56417 0.56418 RFO step: Lambda=-1.49788105D-05 EMin= 1.03250577D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00155384 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81159 -0.00021 0.00000 -0.00063 -0.00063 2.81096 R2 2.78401 0.00006 0.00000 0.00017 0.00017 2.78418 R3 2.53893 -0.00021 0.00000 -0.00037 -0.00037 2.53856 R4 2.78402 0.00006 0.00000 0.00016 0.00016 2.78418 R5 2.53894 -0.00021 0.00000 -0.00037 -0.00037 2.53857 R6 2.54492 0.00004 0.00000 0.00007 0.00007 2.54499 R7 2.06021 -0.00009 0.00000 -0.00026 -0.00026 2.05996 R8 2.75578 -0.00013 0.00000 -0.00036 -0.00036 2.75542 R9 2.05816 -0.00023 0.00000 -0.00066 -0.00066 2.05750 R10 2.54492 0.00004 0.00000 0.00007 0.00007 2.54499 R11 2.05816 -0.00023 0.00000 -0.00066 -0.00066 2.05750 R12 2.06022 -0.00009 0.00000 -0.00026 -0.00026 2.05996 R13 2.04319 -0.00067 0.00000 -0.00187 -0.00187 2.04131 R14 2.04073 -0.00021 0.00000 -0.00057 -0.00057 2.04016 R15 2.04318 -0.00067 0.00000 -0.00186 -0.00186 2.04131 R16 2.04071 -0.00020 0.00000 -0.00056 -0.00056 2.04015 A1 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04477 A2 2.14188 0.00005 0.00000 0.00019 0.00019 2.14206 A3 2.09653 -0.00005 0.00000 -0.00018 -0.00018 2.09635 A4 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 A5 2.14187 0.00005 0.00000 0.00019 0.00019 2.14206 A6 2.09654 -0.00005 0.00000 -0.00018 -0.00018 2.09636 A7 2.13211 0.00001 0.00000 0.00006 0.00006 2.13217 A8 2.03094 -0.00005 0.00000 -0.00031 -0.00031 2.03063 A9 2.12013 0.00004 0.00000 0.00026 0.00026 2.12039 A10 2.10630 -0.00001 0.00000 -0.00005 -0.00005 2.10625 A11 2.12934 0.00002 0.00000 0.00010 0.00010 2.12944 A12 2.04754 0.00000 0.00000 -0.00004 -0.00004 2.04750 A13 2.10630 -0.00001 0.00000 -0.00005 -0.00005 2.10625 A14 2.04755 -0.00001 0.00000 -0.00005 -0.00005 2.04750 A15 2.12934 0.00002 0.00000 0.00010 0.00010 2.12944 A16 2.13211 0.00001 0.00000 0.00006 0.00005 2.13217 A17 2.03094 -0.00005 0.00000 -0.00031 -0.00031 2.03063 A18 2.12013 0.00004 0.00000 0.00026 0.00026 2.12039 A19 2.16081 -0.00024 0.00000 -0.00146 -0.00148 2.15933 A20 2.15423 -0.00002 0.00000 -0.00010 -0.00012 2.15411 A21 1.96811 0.00026 0.00000 0.00164 0.00162 1.96973 A22 2.16077 -0.00023 0.00000 -0.00143 -0.00145 2.15932 A23 2.15424 -0.00002 0.00000 -0.00011 -0.00012 2.15411 A24 1.96815 0.00026 0.00000 0.00162 0.00160 1.96975 D1 -0.00060 0.00000 0.00000 0.00001 0.00001 -0.00059 D2 -3.13948 -0.00002 0.00000 -0.00175 -0.00175 -3.14123 D3 3.13818 0.00003 0.00000 0.00177 0.00177 3.13995 D4 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D5 0.00176 0.00002 0.00000 0.00063 0.00063 0.00239 D6 -3.13772 -0.00004 0.00000 -0.00244 -0.00244 -3.14016 D7 -3.13709 -0.00001 0.00000 -0.00109 -0.00109 -3.13818 D8 0.00661 -0.00007 0.00000 -0.00415 -0.00415 0.00246 D9 0.00376 -0.00015 0.00000 -0.00574 -0.00574 -0.00198 D10 3.13719 0.00019 0.00000 0.00616 0.00616 -3.13983 D11 -3.14073 -0.00012 0.00000 -0.00392 -0.00392 3.13854 D12 -0.00729 0.00021 0.00000 0.00798 0.00798 0.00068 D13 -0.00091 -0.00002 0.00000 -0.00064 -0.00064 -0.00155 D14 3.13845 0.00005 0.00000 0.00247 0.00247 3.14093 D15 3.13804 0.00001 0.00000 0.00107 0.00107 3.13911 D16 -0.00578 0.00007 0.00000 0.00419 0.00419 -0.00159 D17 -0.00384 0.00015 0.00000 0.00579 0.00579 0.00195 D18 -3.13717 -0.00019 0.00000 -0.00622 -0.00622 3.13980 D19 3.14055 0.00013 0.00000 0.00398 0.00398 -3.13866 D20 0.00722 -0.00021 0.00000 -0.00803 -0.00803 -0.00081 D21 0.00134 0.00002 0.00000 0.00066 0.00066 0.00200 D22 -3.14085 0.00002 0.00000 0.00122 0.00122 -3.13963 D23 -3.13790 -0.00005 0.00000 -0.00261 -0.00261 -3.14052 D24 0.00308 -0.00004 0.00000 -0.00205 -0.00205 0.00103 D25 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00018 D26 3.14086 0.00000 0.00000 0.00052 0.00052 3.14138 D27 -3.14119 0.00000 0.00000 -0.00054 -0.00054 3.14146 D28 -0.00015 0.00000 0.00000 -0.00002 -0.00002 -0.00017 D29 -0.00142 -0.00002 0.00000 -0.00065 -0.00065 -0.00207 D30 3.13796 0.00005 0.00000 0.00257 0.00257 3.14052 D31 3.14076 -0.00002 0.00000 -0.00120 -0.00120 3.13957 D32 -0.00305 0.00004 0.00000 0.00202 0.00202 -0.00103 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.004418 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-7.489534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943114 -0.743696 -1.012963 2 6 0 0.943625 0.743800 -1.013482 3 6 0 1.968541 1.416191 -0.196094 4 6 0 2.872560 0.728978 0.527936 5 6 0 2.872374 -0.729128 0.528051 6 6 0 1.968051 -1.416221 -0.195712 7 6 0 0.058397 -1.469985 -1.716077 8 6 0 0.059888 1.470205 -1.717711 9 1 0 1.957275 2.506164 -0.206594 10 1 0 3.627779 1.228520 1.132545 11 1 0 3.627570 -1.228768 1.132607 12 1 0 1.956499 -2.506195 -0.206035 13 1 0 -0.717619 -1.038368 -2.331197 14 1 0 -0.715982 1.038674 -2.333077 15 1 0 0.049077 2.549729 -1.724927 16 1 0 0.046856 -2.549510 -1.722556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487496 0.000000 3 C 2.526635 1.473325 0.000000 4 C 2.875048 2.469207 1.346748 0.000000 5 C 2.469207 2.875051 2.437969 1.458106 0.000000 6 C 1.473325 2.526636 2.832412 2.437967 1.346749 7 C 1.343350 2.485581 3.780080 4.217884 3.674704 8 C 2.485581 1.343351 2.441555 3.674707 4.217890 9 H 3.498620 2.187346 1.090082 2.129711 3.441544 10 H 3.962356 3.470601 2.133910 1.088784 2.183675 11 H 3.470601 3.962359 3.393175 2.183676 1.088783 12 H 2.187347 3.498621 3.922416 3.441544 2.129713 13 H 2.140702 2.769878 4.218883 4.918083 4.599890 14 H 2.769863 2.140695 3.451938 4.599884 4.918077 15 H 3.486092 2.137229 2.703069 4.045069 4.878302 16 H 2.137233 3.486097 4.663661 4.878299 4.045068 6 7 8 9 10 6 C 0.000000 7 C 2.441552 0.000000 8 C 3.780082 2.940191 0.000000 9 H 3.922415 4.657686 2.637568 0.000000 10 H 3.393173 5.304438 4.572988 2.493241 0.000000 11 H 2.133911 4.572984 5.304444 4.305005 2.457289 12 H 1.090083 2.637565 4.657687 5.012358 4.305005 13 H 3.451941 1.080217 2.697002 4.922672 6.001565 14 H 4.218871 2.696984 1.080217 3.717762 5.560111 15 H 4.663660 4.019734 1.079602 2.438946 4.766325 16 H 2.703069 1.079606 4.019739 5.613170 5.937013 11 12 13 14 15 11 H 0.000000 12 H 2.493243 0.000000 13 H 5.560114 3.717760 0.000000 14 H 6.001558 4.922657 2.077043 0.000000 15 H 5.937016 5.613168 3.718847 1.799568 0.000000 16 H 4.766322 2.438944 1.799561 3.718834 5.099240 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620315 0.743748 0.000960 2 6 0 -0.620317 -0.743748 0.001016 3 6 0 0.690593 -1.416207 0.000827 4 6 0 1.848845 -0.729054 -0.001156 5 6 0 1.848848 0.729052 -0.000708 6 6 0 0.690596 1.416205 0.001495 7 6 0 -1.750361 1.470096 -0.000737 8 6 0 -1.750367 -1.470094 0.000150 9 1 0 0.675182 -2.506180 0.001521 10 1 0 2.816241 -1.228646 -0.003103 11 1 0 2.816244 1.228643 -0.002178 12 1 0 0.675184 2.506178 0.002851 13 1 0 -2.740618 1.038532 -0.003960 14 1 0 -2.740618 -1.038510 -0.002402 15 1 0 -1.763375 -2.549617 -0.001435 16 1 0 -1.763367 2.549623 -0.002383 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2186499 2.3558245 1.3602323 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6698617878 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylylene reactant opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872918665980E-01 A.U. after 9 cycles NFock= 8 Conv=0.92D-08 -V/T= 1.0035 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 0.000129154 0.000136249 0.000041457 2 6 0.000128169 -0.000135570 0.000041394 3 6 0.000031731 0.000064212 0.000058703 4 6 0.000036871 0.000064277 0.000037247 5 6 0.000036548 -0.000064241 0.000035862 6 6 0.000031960 -0.000064921 0.000058769 7 6 -0.000464731 -0.000232417 -0.000059663 8 6 -0.000464206 0.000228835 -0.000056656 9 1 -0.000008565 -0.000022519 -0.000007368 10 1 -0.000014486 -0.000014887 -0.000050853 11 1 -0.000014487 0.000014900 -0.000050578 12 1 -0.000008694 0.000023290 -0.000007025 13 1 0.000177255 0.000023836 0.000000430 14 1 0.000177166 -0.000022691 -0.000000613 15 1 0.000113148 -0.000041349 -0.000021182 16 1 0.000113169 0.000042995 -0.000019923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464731 RMS 0.000125017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245753 RMS 0.000062521 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.04D-06 DEPred=-7.49D-06 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0306D-02 Trust test= 8.07D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01033 0.01367 0.01589 0.01769 0.01846 Eigenvalues --- 0.02027 0.02075 0.02182 0.02414 0.02799 Eigenvalues --- 0.02836 0.02836 0.04160 0.14726 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.22000 0.22425 0.24445 0.24910 Eigenvalues --- 0.25000 0.32551 0.32945 0.34062 0.34787 Eigenvalues --- 0.34799 0.34913 0.35003 0.35170 0.35849 Eigenvalues --- 0.35993 0.36006 0.36775 0.53135 0.54834 Eigenvalues --- 0.56417 0.58267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.72594678D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83752 0.16248 Iteration 1 RMS(Cart)= 0.00113099 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81096 0.00006 0.00010 -0.00002 0.00008 2.81104 R2 2.78418 0.00007 -0.00003 0.00021 0.00018 2.78436 R3 2.53856 0.00025 0.00006 0.00026 0.00032 2.53888 R4 2.78418 0.00007 -0.00003 0.00021 0.00018 2.78436 R5 2.53857 0.00024 0.00006 0.00026 0.00032 2.53888 R6 2.54499 0.00001 -0.00001 0.00004 0.00003 2.54501 R7 2.05996 -0.00002 0.00004 -0.00013 -0.00008 2.05987 R8 2.75542 0.00006 0.00006 0.00003 0.00009 2.75551 R9 2.05750 -0.00005 0.00011 -0.00029 -0.00019 2.05732 R10 2.54499 0.00001 -0.00001 0.00004 0.00003 2.54501 R11 2.05750 -0.00004 0.00011 -0.00029 -0.00019 2.05732 R12 2.05996 -0.00002 0.00004 -0.00013 -0.00009 2.05987 R13 2.04131 -0.00012 0.00030 -0.00080 -0.00050 2.04081 R14 2.04016 -0.00004 0.00009 -0.00026 -0.00017 2.03999 R15 2.04131 -0.00012 0.00030 -0.00080 -0.00050 2.04082 R16 2.04015 -0.00004 0.00009 -0.00026 -0.00016 2.03999 A1 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04473 A2 2.14206 0.00005 -0.00003 0.00023 0.00020 2.14226 A3 2.09635 -0.00004 0.00003 -0.00019 -0.00016 2.09619 A4 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04473 A5 2.14206 0.00005 -0.00003 0.00023 0.00020 2.14226 A6 2.09636 -0.00004 0.00003 -0.00020 -0.00017 2.09619 A7 2.13217 0.00001 -0.00001 0.00005 0.00004 2.13221 A8 2.03063 -0.00002 0.00005 -0.00017 -0.00012 2.03051 A9 2.12039 0.00001 -0.00004 0.00012 0.00008 2.12047 A10 2.10625 0.00000 0.00001 -0.00002 -0.00001 2.10624 A11 2.12944 -0.00001 -0.00002 -0.00001 -0.00002 2.12941 A12 2.04750 0.00001 0.00001 0.00002 0.00003 2.04753 A13 2.10625 0.00000 0.00001 -0.00001 0.00000 2.10624 A14 2.04750 0.00001 0.00001 0.00002 0.00003 2.04753 A15 2.12944 -0.00001 -0.00002 -0.00001 -0.00002 2.12941 A16 2.13217 0.00001 -0.00001 0.00005 0.00004 2.13221 A17 2.03063 -0.00002 0.00005 -0.00016 -0.00011 2.03051 A18 2.12039 0.00001 -0.00004 0.00012 0.00008 2.12047 A19 2.15933 -0.00005 0.00024 -0.00070 -0.00046 2.15888 A20 2.15411 -0.00005 0.00002 -0.00030 -0.00028 2.15384 A21 1.96973 0.00010 -0.00026 0.00100 0.00074 1.97047 A22 2.15932 -0.00005 0.00024 -0.00068 -0.00045 2.15887 A23 2.15411 -0.00005 0.00002 -0.00030 -0.00028 2.15384 A24 1.96975 0.00010 -0.00026 0.00099 0.00073 1.97048 D1 -0.00059 0.00000 0.00000 0.00001 0.00000 -0.00059 D2 -3.14123 -0.00002 0.00028 -0.00162 -0.00134 3.14062 D3 3.13995 0.00002 -0.00029 0.00162 0.00134 3.14129 D4 -0.00069 0.00000 0.00000 0.00000 -0.00001 -0.00069 D5 0.00239 -0.00002 -0.00010 -0.00062 -0.00073 0.00166 D6 -3.14016 0.00001 0.00040 -0.00039 0.00000 -3.14015 D7 -3.13818 -0.00004 0.00018 -0.00220 -0.00202 -3.14020 D8 0.00246 -0.00001 0.00067 -0.00197 -0.00129 0.00117 D9 -0.00198 0.00008 0.00093 0.00056 0.00149 -0.00049 D10 -3.13983 -0.00008 -0.00100 -0.00100 -0.00200 3.14135 D11 3.13854 0.00010 0.00064 0.00222 0.00286 3.14140 D12 0.00068 -0.00006 -0.00130 0.00066 -0.00063 0.00005 D13 -0.00155 0.00002 0.00010 0.00061 0.00072 -0.00083 D14 3.14093 -0.00001 -0.00040 0.00039 -0.00001 3.14092 D15 3.13911 0.00004 -0.00017 0.00220 0.00202 3.14114 D16 -0.00159 0.00001 -0.00068 0.00197 0.00129 -0.00030 D17 0.00195 -0.00008 -0.00094 -0.00056 -0.00150 0.00045 D18 3.13980 0.00008 0.00101 0.00102 0.00203 -3.14136 D19 -3.13866 -0.00010 -0.00065 -0.00223 -0.00288 -3.14154 D20 -0.00081 0.00006 0.00130 -0.00066 0.00065 -0.00016 D21 0.00200 -0.00002 -0.00011 -0.00064 -0.00074 0.00126 D22 -3.13963 -0.00003 -0.00020 -0.00094 -0.00113 -3.14076 D23 -3.14052 0.00001 0.00042 -0.00040 0.00002 -3.14049 D24 0.00103 -0.00001 0.00033 -0.00070 -0.00037 0.00066 D25 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D26 3.14138 -0.00001 -0.00008 -0.00028 -0.00037 3.14101 D27 3.14146 0.00001 0.00009 0.00028 0.00037 -3.14136 D28 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D29 -0.00207 0.00002 0.00011 0.00064 0.00075 -0.00132 D30 3.14052 -0.00001 -0.00042 0.00040 -0.00002 3.14051 D31 3.13957 0.00003 0.00019 0.00094 0.00113 3.14070 D32 -0.00103 0.00001 -0.00033 0.00069 0.00037 -0.00066 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002701 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-1.126376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941945 -0.743718 -1.011724 2 6 0 0.942452 0.743821 -1.012239 3 6 0 1.967823 1.416213 -0.195251 4 6 0 2.872700 0.729001 0.527733 5 6 0 2.872516 -0.729150 0.527845 6 6 0 1.967337 -1.416244 -0.194873 7 6 0 0.057848 -1.470323 -1.715615 8 6 0 0.059338 1.470540 -1.717245 9 1 0 1.956486 2.506140 -0.205808 10 1 0 3.628766 1.228527 1.131117 11 1 0 3.628558 -1.228774 1.131178 12 1 0 1.955715 -2.506170 -0.205251 13 1 0 -0.716518 -1.038554 -2.332244 14 1 0 -0.714874 1.038866 -2.334135 15 1 0 0.050070 2.549983 -1.725576 16 1 0 0.047841 -2.549766 -1.723198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875177 2.469330 1.346762 0.000000 5 C 2.469330 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343519 2.485899 3.780424 4.218178 3.674889 8 C 2.485899 1.343520 2.441666 3.674889 4.218180 9 H 3.498625 2.187319 1.090037 2.129731 3.441579 10 H 3.962389 3.470619 2.133825 1.088685 2.183656 11 H 3.470619 3.962389 3.393142 2.183655 1.088684 12 H 2.187320 3.498625 3.922415 3.441578 2.129731 13 H 2.140374 2.769739 4.218804 4.917947 4.599674 14 H 2.769734 2.140372 3.451678 4.599673 4.917945 15 H 3.486186 2.137152 2.702796 4.044825 4.878199 16 H 2.137154 3.486188 4.663684 4.878200 4.044827 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637439 0.000000 10 H 3.393142 5.304633 4.573025 2.493228 0.000000 11 H 2.133825 4.573024 5.304634 4.304990 2.457300 12 H 1.090037 2.637438 4.657961 5.012311 4.304990 13 H 3.451679 1.079953 2.697356 4.922554 6.001335 14 H 4.218799 2.697350 1.079954 3.717370 5.559780 15 H 4.663682 4.020326 1.079515 2.438450 4.765921 16 H 2.702798 1.079516 4.020327 5.613162 5.936804 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 5.559781 3.717368 0.000000 14 H 6.001332 4.922548 2.077422 0.000000 15 H 5.936802 5.613160 3.719315 1.799711 0.000000 16 H 4.765923 2.438452 1.799706 3.719309 5.099750 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620398 0.743769 -0.000058 2 6 0 -0.620397 -0.743770 -0.000006 3 6 0 0.690620 -1.416229 0.000196 4 6 0 1.848888 -0.729075 -0.000618 5 6 0 1.848888 0.729076 -0.000167 6 6 0 0.690619 1.416229 0.000866 7 6 0 -1.750445 1.470431 -0.000583 8 6 0 -1.750445 -1.470432 0.000302 9 1 0 0.675119 -2.506156 0.000894 10 1 0 2.816184 -1.228649 -0.001230 11 1 0 2.816183 1.228651 -0.000306 12 1 0 0.675117 2.506155 0.002223 13 1 0 -2.740352 1.038713 -0.001443 14 1 0 -2.740351 -1.038708 0.000131 15 1 0 -1.762939 -2.549875 0.000554 16 1 0 -1.762942 2.549875 -0.000410 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180359 2.3557492 1.3600967 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6664764014 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylylene reactant opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906408871E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0035 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 0.000072559 0.000065016 0.000001277 2 6 0.000072547 -0.000064829 0.000000526 3 6 -0.000014432 -0.000001957 0.000030528 4 6 -0.000006212 0.000026926 -0.000016117 5 6 -0.000006522 -0.000026863 -0.000016402 6 6 -0.000013964 0.000002017 0.000030043 7 6 -0.000087945 -0.000064970 -0.000043508 8 6 -0.000087461 0.000063547 -0.000043033 9 1 -0.000011591 -0.000003260 0.000009140 10 1 0.000006496 0.000003275 -0.000005504 11 1 0.000006556 -0.000003362 -0.000005371 12 1 -0.000011737 0.000003312 0.000009332 13 1 0.000005361 0.000032954 -0.000002460 14 1 0.000005443 -0.000032262 -0.000002332 15 1 0.000035268 -0.000005813 0.000026794 16 1 0.000035636 0.000006270 0.000027089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087945 RMS 0.000034616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054709 RMS 0.000017010 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.13D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-03 DXNew= 5.0454D-01 2.1836D-02 Trust test= 1.09D+00 RLast= 7.28D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01033 0.01298 0.01589 0.01769 0.01973 Eigenvalues --- 0.02023 0.02075 0.02182 0.02300 0.02801 Eigenvalues --- 0.02836 0.02836 0.04250 0.13015 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16099 0.22000 0.22433 0.24445 0.24854 Eigenvalues --- 0.25000 0.32552 0.34062 0.34349 0.34787 Eigenvalues --- 0.34831 0.34913 0.35061 0.35183 0.35849 Eigenvalues --- 0.36006 0.36017 0.36736 0.53135 0.54917 Eigenvalues --- 0.56417 0.56756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.15816497D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11602 -0.10222 -0.01380 Iteration 1 RMS(Cart)= 0.00045304 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81104 -0.00004 0.00000 -0.00014 -0.00014 2.81091 R2 2.78436 -0.00001 0.00002 -0.00002 0.00000 2.78437 R3 2.53888 0.00005 0.00003 0.00011 0.00014 2.53902 R4 2.78436 -0.00001 0.00002 -0.00002 0.00000 2.78437 R5 2.53888 0.00005 0.00003 0.00011 0.00014 2.53902 R6 2.54501 -0.00002 0.00000 -0.00003 -0.00002 2.54499 R7 2.05987 0.00000 -0.00001 -0.00002 -0.00003 2.05984 R8 2.75551 0.00002 0.00001 0.00007 0.00007 2.75558 R9 2.05732 0.00000 -0.00003 0.00000 -0.00003 2.05728 R10 2.54501 -0.00002 0.00000 -0.00003 -0.00002 2.54499 R11 2.05732 0.00000 -0.00003 0.00000 -0.00003 2.05728 R12 2.05987 0.00000 -0.00001 -0.00002 -0.00003 2.05984 R13 2.04081 0.00001 -0.00008 0.00000 -0.00009 2.04073 R14 2.03999 -0.00001 -0.00003 -0.00003 -0.00006 2.03993 R15 2.04082 0.00001 -0.00008 -0.00001 -0.00009 2.04073 R16 2.03999 -0.00001 -0.00003 -0.00003 -0.00006 2.03993 A1 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 A2 2.14226 0.00000 0.00003 0.00003 0.00005 2.14232 A3 2.09619 -0.00001 -0.00002 -0.00005 -0.00007 2.09612 A4 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 A5 2.14226 0.00000 0.00003 0.00003 0.00005 2.14232 A6 2.09619 -0.00001 -0.00002 -0.00005 -0.00007 2.09612 A7 2.13221 0.00000 0.00001 -0.00001 0.00000 2.13221 A8 2.03051 0.00000 -0.00002 -0.00003 -0.00005 2.03047 A9 2.12047 0.00000 0.00001 0.00003 0.00005 2.12051 A10 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10623 A11 2.12941 0.00000 0.00000 -0.00001 -0.00001 2.12940 A12 2.04753 0.00000 0.00000 0.00002 0.00003 2.04756 A13 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10623 A14 2.04753 0.00000 0.00000 0.00002 0.00003 2.04756 A15 2.12941 0.00000 0.00000 -0.00001 -0.00001 2.12940 A16 2.13221 0.00000 0.00001 -0.00001 0.00000 2.13221 A17 2.03051 0.00000 -0.00002 -0.00003 -0.00005 2.03047 A18 2.12047 0.00000 0.00001 0.00003 0.00005 2.12051 A19 2.15888 -0.00001 -0.00007 -0.00012 -0.00019 2.15869 A20 2.15384 -0.00004 -0.00003 -0.00028 -0.00032 2.15352 A21 1.97047 0.00005 0.00011 0.00040 0.00051 1.97098 A22 2.15887 -0.00001 -0.00007 -0.00011 -0.00018 2.15869 A23 2.15384 -0.00004 -0.00003 -0.00028 -0.00032 2.15352 A24 1.97048 0.00005 0.00011 0.00039 0.00050 1.97098 D1 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D2 3.14062 0.00001 -0.00018 0.00070 0.00052 3.14114 D3 3.14129 -0.00001 0.00018 -0.00070 -0.00052 3.14077 D4 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D5 0.00166 -0.00002 -0.00008 -0.00096 -0.00103 0.00063 D6 -3.14015 -0.00001 -0.00003 -0.00066 -0.00069 -3.14084 D7 -3.14020 0.00000 -0.00025 -0.00028 -0.00053 -3.14073 D8 0.00117 0.00000 -0.00021 0.00002 -0.00019 0.00098 D9 -0.00049 0.00001 0.00009 0.00048 0.00058 0.00009 D10 3.14135 0.00001 -0.00015 0.00042 0.00028 -3.14156 D11 3.14140 0.00000 0.00028 -0.00023 0.00004 3.14144 D12 0.00005 -0.00001 0.00004 -0.00029 -0.00026 -0.00021 D13 -0.00083 0.00002 0.00007 0.00096 0.00104 0.00021 D14 3.14092 0.00001 0.00003 0.00065 0.00069 -3.14158 D15 3.14114 0.00000 0.00025 0.00028 0.00053 -3.14152 D16 -0.00030 0.00000 0.00021 -0.00003 0.00018 -0.00012 D17 0.00045 -0.00001 -0.00009 -0.00049 -0.00058 -0.00013 D18 -3.14136 -0.00001 0.00015 -0.00043 -0.00028 3.14155 D19 -3.14154 0.00000 -0.00028 0.00024 -0.00004 -3.14158 D20 -0.00016 0.00001 -0.00004 0.00030 0.00026 0.00010 D21 0.00126 -0.00002 -0.00008 -0.00099 -0.00107 0.00019 D22 -3.14076 -0.00001 -0.00011 -0.00056 -0.00068 -3.14144 D23 -3.14049 -0.00001 -0.00003 -0.00067 -0.00070 -3.14120 D24 0.00066 -0.00001 -0.00007 -0.00024 -0.00031 0.00036 D25 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D26 3.14101 0.00000 -0.00004 0.00041 0.00038 3.14139 D27 -3.14136 0.00000 0.00004 -0.00041 -0.00038 3.14145 D28 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D29 -0.00132 0.00002 0.00008 0.00099 0.00107 -0.00025 D30 3.14051 0.00001 0.00003 0.00068 0.00071 3.14122 D31 3.14070 0.00001 0.00011 0.00056 0.00067 3.14137 D32 -0.00066 0.00001 0.00007 0.00024 0.00031 -0.00035 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-1.341500D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3435 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.08 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(8,14) 1.08 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1546 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1028 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1546 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7425 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1665 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3398 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4937 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6789 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0063 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3148 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6789 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3148 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1664 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3398 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4937 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.6945 -DE/DX = 0.0 ! ! A20 A(1,7,16) 123.4058 -DE/DX = 0.0 ! ! A21 A(13,7,16) 112.8996 -DE/DX = 0.0001 ! ! A22 A(2,8,14) 123.6942 -DE/DX = 0.0 ! ! A23 A(2,8,15) 123.4057 -DE/DX = 0.0 ! ! A24 A(14,8,15) 112.9001 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0336 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9443 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9825 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0396 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0953 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9175 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9204 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0668 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -0.0279 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -180.0138 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 179.9887 -DE/DX = 0.0 ! ! D12 D(6,1,7,16) 0.0028 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0477 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -180.0388 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -180.0261 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.0173 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 0.0257 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 180.0134 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -179.997 -DE/DX = 0.0 ! ! D20 D(3,2,8,15) -0.0094 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0722 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.9526 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9371 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0381 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0102 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9666 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 180.0135 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0098 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0756 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9378 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.9488 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941945 -0.743718 -1.011724 2 6 0 0.942452 0.743821 -1.012239 3 6 0 1.967823 1.416213 -0.195251 4 6 0 2.872700 0.729001 0.527733 5 6 0 2.872516 -0.729150 0.527845 6 6 0 1.967337 -1.416244 -0.194873 7 6 0 0.057848 -1.470323 -1.715615 8 6 0 0.059338 1.470540 -1.717245 9 1 0 1.956486 2.506140 -0.205808 10 1 0 3.628766 1.228527 1.131117 11 1 0 3.628558 -1.228774 1.131178 12 1 0 1.955715 -2.506170 -0.205251 13 1 0 -0.716518 -1.038554 -2.332244 14 1 0 -0.714874 1.038866 -2.334135 15 1 0 0.050070 2.549983 -1.725576 16 1 0 0.047841 -2.549766 -1.723198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875177 2.469330 1.346762 0.000000 5 C 2.469330 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343519 2.485899 3.780424 4.218178 3.674889 8 C 2.485899 1.343520 2.441666 3.674889 4.218180 9 H 3.498625 2.187319 1.090037 2.129731 3.441579 10 H 3.962389 3.470619 2.133825 1.088685 2.183656 11 H 3.470619 3.962389 3.393142 2.183655 1.088684 12 H 2.187320 3.498625 3.922415 3.441578 2.129731 13 H 2.140374 2.769739 4.218804 4.917947 4.599674 14 H 2.769734 2.140372 3.451678 4.599673 4.917945 15 H 3.486186 2.137152 2.702796 4.044825 4.878199 16 H 2.137154 3.486188 4.663684 4.878200 4.044827 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637439 0.000000 10 H 3.393142 5.304633 4.573025 2.493228 0.000000 11 H 2.133825 4.573024 5.304634 4.304990 2.457300 12 H 1.090037 2.637438 4.657961 5.012311 4.304990 13 H 3.451679 1.079953 2.697356 4.922554 6.001335 14 H 4.218799 2.697350 1.079954 3.717370 5.559780 15 H 4.663682 4.020326 1.079515 2.438450 4.765921 16 H 2.702798 1.079516 4.020327 5.613162 5.936804 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 5.559781 3.717368 0.000000 14 H 6.001332 4.922548 2.077422 0.000000 15 H 5.936802 5.613160 3.719315 1.799711 0.000000 16 H 4.765923 2.438452 1.799706 3.719309 5.099750 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620398 0.743769 -0.000058 2 6 0 -0.620397 -0.743770 -0.000006 3 6 0 0.690620 -1.416229 0.000196 4 6 0 1.848888 -0.729075 -0.000618 5 6 0 1.848888 0.729076 -0.000167 6 6 0 0.690619 1.416229 0.000866 7 6 0 -1.750445 1.470431 -0.000583 8 6 0 -1.750445 -1.470432 0.000302 9 1 0 0.675119 -2.506156 0.000894 10 1 0 2.816184 -1.228649 -0.001230 11 1 0 2.816183 1.228651 -0.000306 12 1 0 0.675117 2.506155 0.002223 13 1 0 -2.740352 1.038713 -0.001443 14 1 0 -2.740351 -1.038708 0.000131 15 1 0 -1.762939 -2.549875 0.000554 16 1 0 -1.762942 2.549875 -0.000410 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180359 2.3557492 1.3600967 ********************************************************************** 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) Virtual (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 -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 Alpha occ. eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17106 0.19249 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22522 0.22716 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 1 1 C 1S 0.39199 -0.30080 -0.30433 0.14476 -0.16614 2 1PX 0.05116 0.18270 -0.00275 -0.16521 -0.24530 3 1PY -0.04421 0.01644 -0.20405 0.09604 0.06973 4 1PZ 0.00003 0.00005 -0.00002 -0.00010 -0.00016 5 2 C 1S 0.39199 -0.30080 0.30433 -0.14476 -0.16614 6 1PX 0.05116 0.18270 0.00275 0.16521 -0.24530 7 1PY 0.04421 -0.01644 -0.20405 0.09604 -0.06973 8 1PZ 0.00002 -0.00002 0.00004 -0.00006 -0.00003 9 3 C 1S 0.35013 0.13723 0.37810 0.28296 -0.21155 10 1PX -0.00344 0.17977 -0.03912 0.19293 0.15747 11 1PY 0.11790 0.05534 0.00094 0.01403 -0.01199 12 1PZ -0.00006 -0.00006 -0.00004 -0.00009 -0.00004 13 4 C 1S 0.33429 0.36961 0.17344 0.28917 0.28443 14 1PX -0.11560 -0.02839 -0.08438 -0.07219 0.19075 15 1PY 0.04674 0.06063 -0.11961 -0.18981 0.12394 16 1PZ 0.00010 0.00008 0.00004 0.00003 -0.00006 17 5 C 1S 0.33429 0.36961 -0.17344 -0.28917 0.28443 18 1PX -0.11560 -0.02839 0.08438 0.07219 0.19075 19 1PY -0.04674 -0.06063 -0.11961 -0.18981 -0.12394 20 1PZ 0.00006 0.00004 -0.00008 -0.00014 -0.00012 21 6 C 1S 0.35013 0.13723 -0.37810 -0.28296 -0.21155 22 1PX -0.00344 0.17977 0.03911 -0.19293 0.15748 23 1PY -0.11790 -0.05534 0.00094 0.01403 0.01199 24 1PZ -0.00013 -0.00005 0.00008 0.00003 -0.00003 25 7 C 1S 0.18955 -0.33458 -0.30698 0.34884 0.29554 26 1PX 0.08809 -0.06596 -0.11074 0.03690 -0.10980 27 1PY -0.06204 0.08584 0.00853 -0.00931 0.00966 28 1PZ 0.00004 -0.00004 -0.00005 0.00000 -0.00007 29 8 C 1S 0.18955 -0.33458 0.30698 -0.34884 0.29554 30 1PX 0.08809 -0.06596 0.11074 -0.03690 -0.10980 31 1PY 0.06204 -0.08584 0.00853 -0.00931 -0.00965 32 1PZ -0.00002 0.00003 -0.00002 0.00001 -0.00002 33 9 H 1S 0.10972 0.03187 0.17482 0.11646 -0.08730 34 10 H 1S 0.09872 0.14314 0.06984 0.14222 0.19344 35 11 H 1S 0.09872 0.14314 -0.06984 -0.14222 0.19344 36 12 H 1S 0.10972 0.03187 -0.17482 -0.11646 -0.08730 37 13 H 1S 0.06830 -0.14965 -0.09083 0.13844 0.19991 38 14 H 1S 0.06830 -0.14965 0.09083 -0.13844 0.19991 39 15 H 1S 0.06309 -0.11399 0.13958 -0.15522 0.14326 40 16 H 1S 0.06309 -0.11399 -0.13958 0.15522 0.14326 6 7 8 9 10 O O O O O Eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 1 1 C 1S -0.22572 0.19674 0.09977 0.02535 -0.21247 2 1PX 0.03484 0.16366 -0.13664 0.17010 0.14850 3 1PY 0.30883 0.11171 0.08520 0.25913 -0.08047 4 1PZ 0.00007 0.00019 0.00007 0.00011 0.00025 5 2 C 1S -0.22572 -0.19674 0.09977 0.02534 0.21247 6 1PX 0.03484 -0.16367 -0.13664 0.17011 -0.14849 7 1PY -0.30883 0.11171 -0.08520 -0.25913 -0.08047 8 1PZ 0.00007 0.00001 0.00007 0.00010 0.00003 9 3 C 1S 0.27469 -0.14270 0.00852 -0.07175 -0.17408 10 1PX 0.03765 0.28508 -0.06660 -0.28404 0.02434 11 1PY -0.20848 0.01811 -0.28324 0.09935 0.21986 12 1PZ 0.00007 -0.00011 0.00013 0.00002 -0.00022 13 4 C 1S -0.09116 0.23900 0.02955 0.02953 0.18604 14 1PX -0.10726 0.08582 0.35381 0.11238 0.14410 15 1PY -0.20441 -0.14436 -0.13960 0.30649 -0.08106 16 1PZ 0.00009 -0.00006 -0.00018 -0.00014 -0.00017 17 5 C 1S -0.09115 -0.23900 0.02955 0.02953 -0.18604 18 1PX -0.10726 -0.08582 0.35382 0.11238 -0.14409 19 1PY 0.20441 -0.14436 0.13961 -0.30649 -0.08106 20 1PZ 0.00019 -0.00005 -0.00007 -0.00034 0.00014 21 6 C 1S 0.27469 0.14270 0.00852 -0.07175 0.17408 22 1PX 0.03766 -0.28508 -0.06660 -0.28404 -0.02435 23 1PY 0.20848 0.01812 0.28324 -0.09935 0.21986 24 1PZ 0.00017 0.00007 0.00027 -0.00017 0.00045 25 7 C 1S 0.17154 -0.25634 -0.08899 0.03319 0.03282 26 1PX -0.05843 0.21615 0.26024 0.18565 -0.26363 27 1PY 0.17952 -0.06777 -0.09446 0.29039 0.24921 28 1PZ 0.00000 0.00016 0.00022 0.00016 -0.00004 29 8 C 1S 0.17154 0.25634 -0.08899 0.03319 -0.03282 30 1PX -0.05843 -0.21615 0.26023 0.18565 0.26363 31 1PY -0.17952 -0.06777 0.09446 -0.29039 0.24921 32 1PZ 0.00004 0.00004 -0.00001 0.00010 -0.00008 33 9 H 1S 0.25024 -0.07863 0.18665 -0.09015 -0.24457 34 10 H 1S -0.04315 0.19634 0.26432 -0.01021 0.20810 35 11 H 1S -0.04314 -0.19634 0.26433 -0.01020 -0.20810 36 12 H 1S 0.25024 0.07863 0.18665 -0.09015 0.24457 37 13 H 1S 0.07733 -0.21248 -0.18365 -0.17959 0.11031 38 14 H 1S 0.07733 0.21248 -0.18365 -0.17959 -0.11031 39 15 H 1S 0.18708 0.16685 -0.10412 0.19941 -0.19282 40 16 H 1S 0.18708 -0.16685 -0.10412 0.19941 0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 1 1 C 1S -0.04429 -0.05564 -0.00969 -0.00031 -0.06539 2 1PX -0.17421 -0.31501 0.15117 -0.00036 0.01678 3 1PY 0.01934 0.23694 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0.00064 0.16519 24 1PZ 0.00069 -0.00027 0.00006 0.36466 -0.00171 25 7 C 1S -0.02306 0.02348 -0.03968 -0.00007 -0.02882 26 1PX 0.14690 0.33685 0.17542 -0.00104 -0.13752 27 1PY -0.02970 -0.12027 0.45635 -0.00194 -0.29345 28 1PZ 0.00023 0.00009 0.00048 0.26513 -0.00160 29 8 C 1S 0.02306 0.02348 0.03968 -0.00019 -0.02882 30 1PX -0.14689 0.33686 -0.17542 -0.00032 -0.13752 31 1PY -0.02969 0.12027 0.45636 0.00105 0.29344 32 1PZ -0.00002 -0.00017 0.00014 0.26513 -0.00159 33 9 H 1S -0.29614 -0.06035 0.10451 0.00106 0.16446 34 10 H 1S -0.19258 -0.18441 -0.13454 -0.00085 -0.12227 35 11 H 1S 0.19257 -0.18441 0.13454 -0.00090 -0.12227 36 12 H 1S 0.29614 -0.06035 -0.10451 0.00102 0.16446 37 13 H 1S -0.09652 -0.18686 -0.24678 0.00114 0.18455 38 14 H 1S 0.09651 -0.18686 0.24678 0.00051 0.18455 39 15 H 1S 0.02611 -0.08298 -0.30741 -0.00082 -0.23301 40 16 H 1S -0.02611 -0.08298 0.30740 -0.00143 -0.23302 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 1 1 C 1S 0.06397 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0.00016 17 5 C 1S 0.00993 -0.18148 -0.15370 -0.17685 -0.34099 18 1PX 0.12788 0.03523 -0.12016 0.35734 0.15432 19 1PY -0.01621 0.36624 0.37423 -0.11150 -0.03259 20 1PZ -0.00010 0.00006 0.00026 -0.00018 -0.00016 21 6 C 1S -0.17194 -0.11860 0.15495 0.27694 0.21006 22 1PX 0.39284 0.16435 -0.36031 0.15772 0.21180 23 1PY 0.15109 0.12382 -0.02850 -0.28526 -0.10631 24 1PZ 0.00016 0.00020 0.00003 -0.00045 -0.00016 25 7 C 1S 0.05395 -0.06423 0.03827 0.12445 0.16852 26 1PX 0.15187 -0.03535 -0.01828 0.07694 0.26104 27 1PY -0.01321 -0.01898 -0.05304 -0.17316 -0.14065 28 1PZ 0.00006 -0.00003 -0.00001 -0.00004 0.00013 29 8 C 1S 0.05395 0.06423 -0.03827 0.12445 -0.16854 30 1PX 0.15187 0.03535 0.01828 0.07695 -0.26108 31 1PY 0.01321 -0.01898 -0.05304 0.17316 -0.14067 32 1PZ 0.00006 0.00004 -0.00004 -0.00006 0.00007 33 9 H 1S -0.00561 0.03605 0.13245 0.06874 0.06646 34 10 H 1S -0.16746 0.07660 -0.07820 -0.13025 -0.15826 35 11 H 1S -0.16746 -0.07660 0.07820 -0.13025 0.15821 36 12 H 1S -0.00561 -0.03605 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0.30947 0.01550 0.05908 0.21633 35 11 H 1S 0.33586 -0.30947 0.01551 0.05908 -0.21633 36 12 H 1S 0.24083 0.02318 0.35612 -0.26505 -0.31043 37 13 H 1S 0.08077 0.11755 0.15125 0.34551 -0.24114 38 14 H 1S 0.08076 -0.11756 0.15124 0.34549 0.24118 39 15 H 1S 0.05251 -0.06925 -0.24916 -0.19757 -0.21190 40 16 H 1S 0.05251 0.06925 -0.24917 -0.19759 0.21189 36 37 38 39 40 V V V V V Eigenvalues -- 0.22522 0.22716 0.23028 0.23122 0.24285 1 1 C 1S 0.09659 0.03242 -0.08528 -0.14618 0.00812 2 1PX 0.03148 0.10882 0.09632 0.10384 -0.20761 3 1PY 0.05739 -0.05364 0.23307 -0.14358 0.06728 4 1PZ 0.00007 0.00000 0.00009 0.00004 -0.00010 5 2 C 1S 0.09658 -0.03242 0.08531 -0.14617 -0.00812 6 1PX 0.03149 -0.10882 -0.09634 0.10382 0.20761 7 1PY -0.05739 -0.05364 0.23305 0.14363 0.06728 8 1PZ 0.00002 0.00003 -0.00005 -0.00007 0.00000 9 3 C 1S 0.11359 0.02168 0.19982 -0.08224 -0.10511 10 1PX 0.19638 0.05016 -0.01988 -0.17370 -0.01001 11 1PY -0.09196 0.33529 -0.13892 -0.00891 -0.08480 12 1PZ -0.00003 -0.00020 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0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99461 17 5 C 1S 0.00000 1.10713 18 1PX 0.00000 0.00000 1.04554 19 1PY 0.00000 0.00000 0.00000 0.99087 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99461 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07584 27 1PY 0.00000 1.11886 28 1PZ 0.00000 0.00000 1.04769 29 8 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07584 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 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 31 32 33 34 35 31 1PY 1.11886 32 1PZ 0.00000 1.04769 33 9 H 1S 0.00000 0.00000 0.84926 34 10 H 1S 0.00000 0.00000 0.00000 0.85387 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 36 12 H 1S 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 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.84180 38 14 H 1S 0.00000 0.00000 0.84180 39 15 H 1S 0.00000 0.00000 0.00000 0.84359 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94793 3 1PY 0.94899 4 1PZ 0.95138 5 2 C 1S 1.08953 6 1PX 0.94793 7 1PY 0.94899 8 1PZ 0.95138 9 3 C 1S 1.11381 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04554 15 1PY 0.99087 16 1PZ 0.99461 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99461 21 6 C 1S 1.11381 22 1PX 0.97900 23 1PY 1.07029 24 1PZ 1.00633 25 7 C 1S 1.12369 26 1PX 1.07584 27 1PY 1.11886 28 1PZ 1.04769 29 8 C 1S 1.12369 30 1PX 1.07584 31 1PY 1.11886 32 1PZ 1.04769 33 9 H 1S 0.84926 34 10 H 1S 0.85387 35 11 H 1S 0.85387 36 12 H 1S 0.84926 37 13 H 1S 0.84180 38 14 H 1S 0.84180 39 15 H 1S 0.84359 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937826 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169424 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366074 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853873 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841800 0.000000 0.000000 0.000000 14 H 0.000000 0.841800 0.000000 0.000000 15 H 0.000000 0.000000 0.843591 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C 0.062175 2 C 0.062174 3 C -0.169424 4 C -0.138151 5 C -0.138151 6 C -0.169424 7 C -0.366074 8 C -0.366073 9 H 0.150737 10 H 0.146127 11 H 0.146127 12 H 0.150737 13 H 0.158200 14 H 0.158200 15 H 0.156409 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062175 2 C 0.062174 3 C -0.018686 4 C 0.007976 5 C 0.007976 6 C -0.018686 7 C -0.051465 8 C -0.051464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2462 Y= 0.0000 Z= 0.0002 Tot= 0.2462 N-N= 1.866664764014D+02 E-N=-3.231299793932D+02 KE=-2.480825570419D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086319 -1.081322 2 O -1.009424 -1.000135 3 O -0.986891 -0.982684 4 O -0.899559 -0.888593 5 O -0.832946 -0.832224 6 O -0.764115 -0.752317 7 O -0.716590 -0.712492 8 O -0.625641 -0.604300 9 O -0.602175 -0.556546 10 O -0.589354 -0.589840 11 O -0.524619 -0.505931 12 O -0.520473 -0.476473 13 O -0.503303 -0.506205 14 O -0.489485 -0.472686 15 O -0.483785 -0.468007 16 O -0.445080 -0.422635 17 O -0.423323 -0.419219 18 O -0.396358 -0.399903 19 O -0.394921 -0.395016 20 O -0.315706 -0.337598 21 V -0.025015 -0.291013 22 V 0.042011 -0.252201 23 V 0.042298 -0.247876 24 V 0.098307 -0.215643 25 V 0.143739 -0.196709 26 V 0.146440 -0.192318 27 V 0.157599 -0.207698 28 V 0.171055 -0.177247 29 V 0.192485 -0.180390 30 V 0.200496 -0.188902 31 V 0.201372 -0.206661 32 V 0.214892 -0.188813 33 V 0.217909 -0.200691 34 V 0.220566 -0.217492 35 V 0.222256 -0.214199 36 V 0.225215 -0.215709 37 V 0.227157 -0.182080 38 V 0.230277 -0.198171 39 V 0.231221 -0.221409 40 V 0.242853 -0.220060 Total kinetic energy from orbitals=-2.480825570419D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8|PK1615|08-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.9419448791,-0.7437182709,-1.011723 8592|C,0.9424521163,0.743820722,-1.0122386906|C,1.9678234457,1.4162130 783,-0.1952513177|C,2.8726997342,0.7290013823,0.5277329687|C,2.8725157 931,-0.7291504934,0.5278453791|C,1.9673371991,-1.4162444899,-0.1948725 336|C,0.0578482332,-1.4703228802,-1.7156153198|C,0.0593375587,1.470540 1451,-1.7172448796|H,1.9564863955,2.5061402779,-0.2058080852|H,3.62876 60958,1.2285267782,1.1311173478|H,3.6285584818,-1.2287736808,1.1311777 699|H,1.9557154532,-2.506170465,-0.2052509486|H,-0.7165182034,-1.03855 42253,-2.332243613|H,-0.7148740833,1.0388659568,-2.3341351462|H,0.0500 699708,2.5499829952,-1.7255756356|H,0.0478409303,-2.5497658303,-1.7231 984363||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=6.507e-00 9|RMSF=3.462e-005|Dipole=0.0757934,-0.0000066,0.0603263|PG=C01 [X(C8H8 )]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:01:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylylene reactant opt min pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9419448791,-0.7437182709,-1.0117238592 C,0,0.9424521163,0.743820722,-1.0122386906 C,0,1.9678234457,1.4162130783,-0.1952513177 C,0,2.8726997342,0.7290013823,0.5277329687 C,0,2.8725157931,-0.7291504934,0.5278453791 C,0,1.9673371991,-1.4162444899,-0.1948725336 C,0,0.0578482332,-1.4703228802,-1.7156153198 C,0,0.0593375587,1.4705401451,-1.7172448796 H,0,1.9564863955,2.5061402779,-0.2058080852 H,0,3.6287660958,1.2285267782,1.1311173478 H,0,3.6285584818,-1.2287736808,1.1311777699 H,0,1.9557154532,-2.506170465,-0.2052509486 H,0,-0.7165182034,-1.0385542253,-2.332243613 H,0,-0.7148740833,1.0388659568,-2.3341351462 H,0,0.0500699708,2.5499829952,-1.7255756356 H,0,0.0478409303,-2.5497658303,-1.7231984363 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3435 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1546 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7425 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1028 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1546 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7425 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1029 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1665 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3398 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4937 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6789 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0063 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.3148 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6789 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3148 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0063 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1664 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3398 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4937 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.6945 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 123.4058 calculate D2E/DX2 analytically ! ! A21 A(13,7,16) 112.8996 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 123.6942 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 123.4057 calculate D2E/DX2 analytically ! ! A24 A(14,8,15) 112.9001 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0336 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9443 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9825 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0396 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0953 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9175 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9204 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0668 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -0.0279 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) 179.9862 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 179.9887 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,16) 0.0028 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0477 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 179.9612 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 179.9739 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.0173 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) 0.0257 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) -179.9866 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -179.997 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,15) -0.0094 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0722 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.9526 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.9371 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0381 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0102 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9666 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.9865 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0098 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0756 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9378 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.9488 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.0378 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 0.941945 -0.743718 -1.011724 2 6 0 0.942452 0.743821 -1.012239 3 6 0 1.967823 1.416213 -0.195251 4 6 0 2.872700 0.729001 0.527733 5 6 0 2.872516 -0.729150 0.527845 6 6 0 1.967337 -1.416244 -0.194873 7 6 0 0.057848 -1.470323 -1.715615 8 6 0 0.059338 1.470540 -1.717245 9 1 0 1.956486 2.506140 -0.205808 10 1 0 3.628766 1.228527 1.131117 11 1 0 3.628558 -1.228774 1.131178 12 1 0 1.955715 -2.506170 -0.205251 13 1 0 -0.716518 -1.038554 -2.332244 14 1 0 -0.714874 1.038866 -2.334135 15 1 0 0.050070 2.549983 -1.725576 16 1 0 0.047841 -2.549766 -1.723198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875177 2.469330 1.346762 0.000000 5 C 2.469330 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343519 2.485899 3.780424 4.218178 3.674889 8 C 2.485899 1.343520 2.441666 3.674889 4.218180 9 H 3.498625 2.187319 1.090037 2.129731 3.441579 10 H 3.962389 3.470619 2.133825 1.088685 2.183656 11 H 3.470619 3.962389 3.393142 2.183655 1.088684 12 H 2.187320 3.498625 3.922415 3.441578 2.129731 13 H 2.140374 2.769739 4.218804 4.917947 4.599674 14 H 2.769734 2.140372 3.451678 4.599673 4.917945 15 H 3.486186 2.137152 2.702796 4.044825 4.878199 16 H 2.137154 3.486188 4.663684 4.878200 4.044827 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637439 0.000000 10 H 3.393142 5.304633 4.573025 2.493228 0.000000 11 H 2.133825 4.573024 5.304634 4.304990 2.457300 12 H 1.090037 2.637438 4.657961 5.012311 4.304990 13 H 3.451679 1.079953 2.697356 4.922554 6.001335 14 H 4.218799 2.697350 1.079954 3.717370 5.559780 15 H 4.663682 4.020326 1.079515 2.438450 4.765921 16 H 2.702798 1.079516 4.020327 5.613162 5.936804 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 5.559781 3.717368 0.000000 14 H 6.001332 4.922548 2.077422 0.000000 15 H 5.936802 5.613160 3.719315 1.799711 0.000000 16 H 4.765923 2.438452 1.799706 3.719309 5.099750 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620398 0.743769 -0.000058 2 6 0 -0.620397 -0.743770 -0.000006 3 6 0 0.690620 -1.416229 0.000196 4 6 0 1.848888 -0.729075 -0.000618 5 6 0 1.848888 0.729076 -0.000167 6 6 0 0.690619 1.416229 0.000866 7 6 0 -1.750445 1.470431 -0.000583 8 6 0 -1.750445 -1.470432 0.000302 9 1 0 0.675119 -2.506156 0.000894 10 1 0 2.816184 -1.228649 -0.001230 11 1 0 2.816183 1.228651 -0.000306 12 1 0 0.675117 2.506155 0.002223 13 1 0 -2.740352 1.038713 -0.001443 14 1 0 -2.740351 -1.038708 0.000131 15 1 0 -1.762939 -2.549875 0.000554 16 1 0 -1.762942 2.549875 -0.000410 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180359 2.3557492 1.3600967 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.172381712108 1.405520061781 -0.000110210572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.172381097296 -1.405521576860 -0.000011451061 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.305081746533 -2.676284676222 0.000370977284 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 3.493892625380 -1.377752735959 -0.001168179568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.493892753885 1.377754867683 -0.000316350213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.305080494208 2.676284387749 0.001636710068 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 C7 Shell 7 SP 6 bf 25 - 28 -3.307861060545 2.778712447001 -0.001101889393 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 C8 Shell 8 SP 6 bf 29 - 32 -3.307861740379 -2.778714579520 0.000570397411 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 H9 Shell 9 S 6 bf 33 - 33 1.275789458705 -4.735947905674 0.001688902599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 5.321815626566 -2.321811024722 -0.002325065992 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 H11 Shell 11 S 6 bf 35 - 35 5.321815091085 2.321813558541 -0.000578328207 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 H12 Shell 12 S 6 bf 36 - 36 1.275786187020 4.735946528821 0.004201400037 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.178514931967 1.962883260337 -0.002726053203 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 -5.178512965549 -1.962873677844 0.000246754942 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 -3.331472799379 -4.818565167781 0.001046424001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -3.331477724545 4.818565254405 -0.000774057914 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6664764014 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\tutorial part 3\xylylene reactant opt min 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=898175. 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) = 0.872906408877E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) Virtual (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 -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 Alpha occ. eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17106 0.19249 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22522 0.22716 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 1 1 C 1S 0.39199 -0.30080 -0.30433 0.14476 -0.16614 2 1PX 0.05116 0.18270 -0.00275 -0.16521 -0.24530 3 1PY -0.04421 0.01644 -0.20405 0.09604 0.06973 4 1PZ 0.00003 0.00005 -0.00002 -0.00010 -0.00016 5 2 C 1S 0.39199 -0.30080 0.30433 -0.14476 -0.16614 6 1PX 0.05116 0.18270 0.00275 0.16521 -0.24530 7 1PY 0.04421 -0.01644 -0.20405 0.09604 -0.06973 8 1PZ 0.00002 -0.00002 0.00004 -0.00006 -0.00003 9 3 C 1S 0.35013 0.13723 0.37810 0.28296 -0.21155 10 1PX -0.00344 0.17977 -0.03912 0.19293 0.15747 11 1PY 0.11790 0.05534 0.00094 0.01403 -0.01199 12 1PZ -0.00006 -0.00006 -0.00004 -0.00009 -0.00004 13 4 C 1S 0.33429 0.36961 0.17344 0.28917 0.28443 14 1PX -0.11560 -0.02839 -0.08438 -0.07219 0.19075 15 1PY 0.04674 0.06063 -0.11961 -0.18981 0.12394 16 1PZ 0.00010 0.00008 0.00004 0.00003 -0.00006 17 5 C 1S 0.33429 0.36961 -0.17344 -0.28917 0.28443 18 1PX -0.11560 -0.02839 0.08438 0.07219 0.19075 19 1PY -0.04674 -0.06063 -0.11961 -0.18981 -0.12394 20 1PZ 0.00006 0.00004 -0.00008 -0.00014 -0.00012 21 6 C 1S 0.35013 0.13723 -0.37810 -0.28296 -0.21155 22 1PX -0.00344 0.17977 0.03911 -0.19293 0.15748 23 1PY -0.11790 -0.05534 0.00094 0.01403 0.01199 24 1PZ -0.00013 -0.00005 0.00008 0.00003 -0.00003 25 7 C 1S 0.18955 -0.33458 -0.30698 0.34884 0.29554 26 1PX 0.08809 -0.06596 -0.11074 0.03690 -0.10980 27 1PY -0.06204 0.08584 0.00853 -0.00931 0.00966 28 1PZ 0.00004 -0.00004 -0.00005 0.00000 -0.00007 29 8 C 1S 0.18955 -0.33458 0.30698 -0.34884 0.29554 30 1PX 0.08809 -0.06596 0.11074 -0.03690 -0.10980 31 1PY 0.06204 -0.08584 0.00853 -0.00931 -0.00965 32 1PZ -0.00002 0.00003 -0.00002 0.00001 -0.00002 33 9 H 1S 0.10972 0.03187 0.17482 0.11646 -0.08730 34 10 H 1S 0.09872 0.14314 0.06984 0.14222 0.19344 35 11 H 1S 0.09872 0.14314 -0.06984 -0.14222 0.19344 36 12 H 1S 0.10972 0.03187 -0.17482 -0.11646 -0.08730 37 13 H 1S 0.06830 -0.14965 -0.09083 0.13844 0.19991 38 14 H 1S 0.06830 -0.14965 0.09083 -0.13844 0.19991 39 15 H 1S 0.06309 -0.11399 0.13958 -0.15522 0.14326 40 16 H 1S 0.06309 -0.11399 -0.13958 0.15522 0.14326 6 7 8 9 10 O O O O O Eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 1 1 C 1S -0.22572 0.19674 0.09977 0.02535 -0.21247 2 1PX 0.03484 0.16366 -0.13664 0.17010 0.14850 3 1PY 0.30883 0.11171 0.08520 0.25913 -0.08047 4 1PZ 0.00007 0.00019 0.00007 0.00011 0.00025 5 2 C 1S -0.22572 -0.19674 0.09977 0.02534 0.21247 6 1PX 0.03484 -0.16367 -0.13664 0.17011 -0.14849 7 1PY -0.30883 0.11171 -0.08520 -0.25913 -0.08047 8 1PZ 0.00007 0.00001 0.00007 0.00010 0.00003 9 3 C 1S 0.27469 -0.14270 0.00852 -0.07175 -0.17408 10 1PX 0.03765 0.28508 -0.06660 -0.28404 0.02434 11 1PY -0.20848 0.01811 -0.28324 0.09935 0.21986 12 1PZ 0.00007 -0.00011 0.00013 0.00002 -0.00022 13 4 C 1S -0.09116 0.23900 0.02955 0.02953 0.18604 14 1PX -0.10726 0.08582 0.35381 0.11238 0.14410 15 1PY -0.20441 -0.14436 -0.13960 0.30649 -0.08106 16 1PZ 0.00009 -0.00006 -0.00018 -0.00014 -0.00017 17 5 C 1S -0.09115 -0.23900 0.02955 0.02953 -0.18604 18 1PX -0.10726 -0.08582 0.35382 0.11238 -0.14409 19 1PY 0.20441 -0.14436 0.13961 -0.30649 -0.08106 20 1PZ 0.00019 -0.00005 -0.00007 -0.00034 0.00014 21 6 C 1S 0.27469 0.14270 0.00852 -0.07175 0.17408 22 1PX 0.03766 -0.28508 -0.06660 -0.28404 -0.02435 23 1PY 0.20848 0.01812 0.28324 -0.09935 0.21986 24 1PZ 0.00017 0.00007 0.00027 -0.00017 0.00045 25 7 C 1S 0.17154 -0.25634 -0.08899 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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 21 22 23 24 25 21 6 C 1S 1.11381 22 1PX 0.00000 0.97900 23 1PY 0.00000 0.00000 1.07029 24 1PZ 0.00000 0.00000 0.00000 1.00633 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.12369 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 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 26 27 28 29 30 26 1PX 1.07584 27 1PY 0.00000 1.11886 28 1PZ 0.00000 0.00000 1.04769 29 8 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07584 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 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 31 32 33 34 35 31 1PY 1.11886 32 1PZ 0.00000 1.04769 33 9 H 1S 0.00000 0.00000 0.84926 34 10 H 1S 0.00000 0.00000 0.00000 0.85387 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 36 12 H 1S 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 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.84180 38 14 H 1S 0.00000 0.00000 0.84180 39 15 H 1S 0.00000 0.00000 0.00000 0.84359 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94793 3 1PY 0.94899 4 1PZ 0.95138 5 2 C 1S 1.08953 6 1PX 0.94793 7 1PY 0.94899 8 1PZ 0.95138 9 3 C 1S 1.11381 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04554 15 1PY 0.99087 16 1PZ 0.99461 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99461 21 6 C 1S 1.11381 22 1PX 0.97900 23 1PY 1.07029 24 1PZ 1.00633 25 7 C 1S 1.12369 26 1PX 1.07584 27 1PY 1.11886 28 1PZ 1.04769 29 8 C 1S 1.12369 30 1PX 1.07584 31 1PY 1.11886 32 1PZ 1.04769 33 9 H 1S 0.84926 34 10 H 1S 0.85387 35 11 H 1S 0.85387 36 12 H 1S 0.84926 37 13 H 1S 0.84180 38 14 H 1S 0.84180 39 15 H 1S 0.84359 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937826 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169424 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366074 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853873 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841800 0.000000 0.000000 0.000000 14 H 0.000000 0.841800 0.000000 0.000000 15 H 0.000000 0.000000 0.843591 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C 0.062175 2 C 0.062174 3 C -0.169424 4 C -0.138151 5 C -0.138151 6 C -0.169424 7 C -0.366074 8 C -0.366073 9 H 0.150737 10 H 0.146127 11 H 0.146127 12 H 0.150737 13 H 0.158200 14 H 0.158200 15 H 0.156409 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062175 2 C 0.062174 3 C -0.018686 4 C 0.007976 5 C 0.007976 6 C -0.018686 7 C -0.051465 8 C -0.051464 APT charges: 1 1 C 0.072335 2 C 0.072333 3 C -0.193733 4 C -0.153139 5 C -0.153139 6 C -0.193733 7 C -0.463455 8 C -0.463453 9 H 0.172889 10 H 0.178363 11 H 0.178363 12 H 0.172889 13 H 0.165560 14 H 0.165560 15 H 0.221157 16 H 0.221157 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072335 2 C 0.072333 3 C -0.020844 4 C 0.025224 5 C 0.025224 6 C -0.020844 7 C -0.076738 8 C -0.076737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2462 Y= 0.0000 Z= 0.0002 Tot= 0.2462 N-N= 1.866664764014D+02 E-N=-3.231299793914D+02 KE=-2.480825570387D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086319 -1.081322 2 O -1.009424 -1.000135 3 O -0.986891 -0.982684 4 O -0.899559 -0.888593 5 O -0.832946 -0.832224 6 O -0.764115 -0.752317 7 O -0.716590 -0.712492 8 O -0.625641 -0.604300 9 O -0.602175 -0.556546 10 O -0.589354 -0.589840 11 O -0.524619 -0.505931 12 O -0.520473 -0.476473 13 O -0.503303 -0.506205 14 O -0.489485 -0.472686 15 O -0.483785 -0.468007 16 O -0.445080 -0.422635 17 O -0.423323 -0.419219 18 O -0.396358 -0.399903 19 O -0.394921 -0.395016 20 O -0.315706 -0.337598 21 V -0.025015 -0.291013 22 V 0.042011 -0.252201 23 V 0.042298 -0.247876 24 V 0.098307 -0.215643 25 V 0.143739 -0.196709 26 V 0.146440 -0.192318 27 V 0.157599 -0.207698 28 V 0.171055 -0.177247 29 V 0.192485 -0.180390 30 V 0.200496 -0.188902 31 V 0.201372 -0.206661 32 V 0.214892 -0.188813 33 V 0.217909 -0.200691 34 V 0.220566 -0.217492 35 V 0.222256 -0.214199 36 V 0.225215 -0.215709 37 V 0.227157 -0.182080 38 V 0.230277 -0.198171 39 V 0.231221 -0.221409 40 V 0.242853 -0.220060 Total kinetic energy from orbitals=-2.480825570387D+01 Exact polarizability: 107.317 0.000 101.892 -0.020 -0.009 13.022 Approx polarizability: 84.767 0.000 65.476 -0.018 -0.003 8.422 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 --- -1.8481 -0.3483 -0.0032 0.2126 1.0876 1.1753 Low frequencies --- 4.0644 194.4094 337.0725 Diagonal vibrational polarizability: 2.6916544 2.6617401 10.7988239 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 -- 3.9298 194.4094 337.0725 Red. masses -- 3.1295 3.1735 2.5152 Frc consts -- 0.0000 0.0707 0.1684 IR Inten -- 0.0000 0.8167 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 8 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 14 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.2368 410.9140 419.7815 Red. masses -- 2.0937 2.2748 2.9192 Frc consts -- 0.1840 0.2263 0.3031 IR Inten -- 0.0000 9.3067 2.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 14 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.4956 553.9500 576.3185 Red. masses -- 4.7315 6.8546 1.0734 Frc consts -- 0.6250 1.2393 0.2101 IR Inten -- 0.4051 0.8634 12.3188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 7 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 8 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 13 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 14 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 15 1 -0.12 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.12 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.8741 707.7470 805.4700 Red. masses -- 1.1190 2.6664 1.2630 Frc consts -- 0.2333 0.7869 0.4828 IR Inten -- 0.0000 0.0000 73.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 12 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6000 836.5812 895.7865 Red. masses -- 5.9966 3.4499 1.5249 Frc consts -- 2.3618 1.4226 0.7209 IR Inten -- 1.9319 0.7495 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 0.08 3 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 4 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 6 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 0.10 7 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 8 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 9 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 0.56 10 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 0.39 11 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 -0.39 12 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.56 13 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 14 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 15 1 -0.02 -0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 16 1 0.02 -0.07 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.3939 954.0802 958.9183 Red. masses -- 1.5685 1.5648 1.4496 Frc consts -- 0.8365 0.8392 0.7853 IR Inten -- 5.9417 2.6847 0.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 2 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 8 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 9 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 1 -0.08 -0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 11 1 -0.08 0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 12 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7625 1029.2484 1036.8396 Red. masses -- 1.6672 1.3925 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0000 187.9551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 9 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 14 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1760 1163.5848 1194.5474 Red. masses -- 1.8779 1.4195 1.0639 Frc consts -- 1.3368 1.1324 0.8945 IR Inten -- 3.3526 16.1338 3.3875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 2 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 3 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 7 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 8 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 11 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0434 1314.9324 1330.0763 Red. masses -- 1.3563 1.2496 1.1719 Frc consts -- 1.2849 1.2730 1.2215 IR Inten -- 0.0110 7.4180 33.2053 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 0.00 -0.05 0.00 0.06 0.02 0.00 2 6 -0.07 0.09 0.00 0.00 -0.05 0.00 0.06 -0.02 0.00 3 6 0.01 -0.03 0.00 -0.07 0.04 0.00 0.02 0.02 0.00 4 6 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 0.05 0.00 5 6 0.00 -0.02 0.00 0.01 -0.05 0.00 -0.02 -0.05 0.00 6 6 -0.01 -0.03 0.00 0.07 0.04 0.00 0.02 -0.02 0.00 7 6 -0.01 -0.04 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 8 6 0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 9 1 0.67 -0.04 0.00 0.16 0.02 0.00 -0.21 0.02 0.00 10 1 0.00 -0.04 0.00 0.17 0.33 0.00 -0.06 -0.04 0.00 11 1 0.00 -0.04 0.00 -0.17 0.33 0.00 -0.06 0.04 0.00 12 1 -0.67 -0.04 0.00 -0.16 0.02 0.00 -0.21 -0.02 0.00 13 1 -0.04 0.08 0.00 -0.14 0.34 0.00 -0.18 0.46 0.00 14 1 0.04 0.08 0.00 0.14 0.34 0.00 -0.18 -0.46 0.00 15 1 -0.14 -0.02 0.00 0.43 -0.01 0.00 -0.44 0.02 0.00 16 1 0.14 -0.02 0.00 -0.43 -0.01 0.00 -0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6193 1378.1063 1414.8329 Red. masses -- 1.5159 1.7729 6.0052 Frc consts -- 1.6389 1.9839 7.0825 IR Inten -- 2.0652 4.1138 23.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 2 6 -0.07 0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 3 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.00 4 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 5 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 6 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.00 7 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 8 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 11 1 0.15 -0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 12 1 0.20 -0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 13 1 -0.15 0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 14 1 0.15 0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 0.34 -0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.7552 1748.8020 1748.8206 Red. masses -- 10.1084 9.7307 9.4634 Frc consts -- 17.5325 17.5337 17.0526 IR Inten -- 0.3058 1.3524 0.8897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.34 -0.30 0.00 0.33 -0.20 0.00 2 6 -0.14 -0.08 0.00 0.38 0.31 0.00 -0.30 -0.17 0.00 3 6 0.40 0.18 0.00 0.09 0.07 0.00 -0.22 -0.11 0.00 4 6 -0.31 -0.30 0.00 -0.12 -0.11 0.00 0.25 0.14 0.00 5 6 -0.31 0.30 0.00 -0.10 0.10 0.00 -0.26 0.15 0.00 6 6 0.40 -0.18 0.00 0.06 -0.06 0.00 0.23 -0.11 0.00 7 6 0.07 -0.06 0.00 -0.30 0.20 0.00 -0.29 0.18 0.00 8 6 0.07 0.06 0.00 -0.33 -0.22 0.00 0.26 0.16 0.00 9 1 -0.04 0.17 0.00 0.11 0.08 0.00 -0.03 -0.10 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.01 0.00 0.04 -0.19 0.00 11 1 -0.22 0.05 0.00 -0.08 0.01 0.00 -0.05 -0.19 0.00 12 1 -0.04 -0.17 0.00 0.11 -0.07 0.00 0.04 -0.11 0.00 13 1 0.03 0.01 0.00 -0.17 -0.09 0.00 -0.17 -0.10 0.00 14 1 0.03 -0.01 0.00 -0.19 0.10 0.00 0.15 -0.09 0.00 15 1 0.01 0.06 0.00 -0.02 -0.20 0.00 -0.03 0.16 0.00 16 1 0.01 -0.06 0.00 -0.02 0.18 0.00 0.03 0.18 0.00 34 35 36 A A A Frequencies -- 1766.0937 2726.8636 2726.9324 Red. masses -- 9.7968 1.0956 1.0941 Frc consts -- 18.0038 4.7999 4.7937 IR Inten -- 0.0329 42.6921 37.8472 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.34 0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 6 -0.19 0.12 0.00 0.04 0.05 0.00 -0.04 -0.05 0.00 8 6 0.19 0.12 0.00 0.04 -0.05 0.00 0.04 -0.05 0.00 9 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 10 1 -0.03 0.19 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 11 1 0.03 0.19 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 12 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 -0.10 -0.05 0.00 -0.50 -0.18 0.00 0.48 0.18 0.00 14 1 0.10 -0.05 0.00 -0.49 0.17 0.00 -0.49 0.18 0.00 15 1 -0.02 0.13 0.00 0.04 0.46 0.00 0.04 0.47 0.00 16 1 0.02 0.13 0.00 0.04 -0.47 0.00 -0.04 0.46 0.00 37 38 39 A A A Frequencies -- 2744.9744 2748.5870 2755.6136 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.7859 39.0627 98.1541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 6 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 11 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 15 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4389 2782.0030 2788.7643 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8081 4.8324 IR Inten -- 190.4090 238.4715 115.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 8 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 11 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 12 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 13 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 14 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.52 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82071 766.100741326.92124 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21804 2.35575 1.36010 Zero-point vibrational energy 325766.9 (Joules/Mol) 77.86016 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 5.65 279.71 484.97 555.71 591.21 (Kelvin) 603.97 681.25 797.01 829.19 855.89 1018.29 1158.89 1176.34 1203.65 1288.84 1368.84 1372.71 1379.67 1415.41 1480.86 1491.78 1581.47 1674.14 1718.69 1824.43 1891.89 1913.68 1948.99 1982.79 2035.63 2468.59 2516.13 2516.16 2541.01 3923.34 3923.44 3949.40 3954.60 3964.71 3977.41 4002.68 4012.40 Zero-point correction= 0.124078 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090387 Sum of electronic and zero-point Energies= 0.211369 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.177678 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.507 87.920 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.545 20.248 Vibration 1 0.593 1.987 9.867 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.923 Vibration 6 0.782 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.266034D-41 -41.575063 -95.730121 Total V=0 0.313881D+16 15.496765 35.682620 Vib (Bot) 0.235893D-54 -54.627285 -125.783971 Vib (Bot) 1 0.527310D+02 1.722066 3.965203 Vib (Bot) 2 0.102781D+01 0.011913 0.027431 Vib (Bot) 3 0.551892D+00 -0.258146 -0.594403 Vib (Bot) 4 0.466069D+00 -0.331549 -0.763421 Vib (Bot) 5 0.430263D+00 -0.366266 -0.843358 Vib (Bot) 6 0.418357D+00 -0.378453 -0.871419 Vib (Bot) 7 0.355181D+00 -0.449550 -1.035127 Vib (Bot) 8 0.282222D+00 -0.549409 -1.265061 Vib (Bot) 9 0.265380D+00 -0.576131 -1.326591 Vib (Bot) 10 0.252333D+00 -0.598026 -1.377005 Vib (V=0) 0.278320D+03 2.444544 5.628770 Vib (V=0) 1 0.532333D+02 1.726184 3.974685 Vib (V=0) 2 0.164298D+01 0.215631 0.496509 Vib (V=0) 3 0.124470D+01 0.095066 0.218898 Vib (V=0) 4 0.118354D+01 0.073181 0.168506 Vib (V=0) 5 0.115964D+01 0.064324 0.148111 Vib (V=0) 6 0.115194D+01 0.061429 0.141446 Vib (V=0) 7 0.111331D+01 0.046618 0.107341 Vib (V=0) 8 0.107415D+01 0.031065 0.071531 Vib (V=0) 9 0.106606D+01 0.027783 0.063972 Vib (V=0) 10 0.106006D+01 0.025332 0.058330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270286D+06 5.431824 12.507237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072558 0.000065015 0.000001277 2 6 0.000072547 -0.000064828 0.000000525 3 6 -0.000014433 -0.000001957 0.000030528 4 6 -0.000006212 0.000026925 -0.000016117 5 6 -0.000006523 -0.000026862 -0.000016402 6 6 -0.000013964 0.000002017 0.000030043 7 6 -0.000087945 -0.000064970 -0.000043508 8 6 -0.000087461 0.000063547 -0.000043034 9 1 -0.000011590 -0.000003260 0.000009139 10 1 0.000006496 0.000003275 -0.000005504 11 1 0.000006556 -0.000003362 -0.000005371 12 1 -0.000011737 0.000003313 0.000009332 13 1 0.000005361 0.000032954 -0.000002460 14 1 0.000005443 -0.000032262 -0.000002332 15 1 0.000035267 -0.000005813 0.000026794 16 1 0.000035636 0.000006270 0.000027089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087945 RMS 0.000034615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054709 RMS 0.000017010 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04434 0.04445 0.08569 0.08590 Eigenvalues --- 0.10410 0.10588 0.10771 0.10935 0.11209 Eigenvalues --- 0.11224 0.14609 0.14736 0.15350 0.16554 Eigenvalues --- 0.18512 0.26235 0.26378 0.26900 0.26945 Eigenvalues --- 0.27529 0.27964 0.28032 0.28088 0.37881 Eigenvalues --- 0.38724 0.39903 0.42610 0.66340 0.71788 Eigenvalues --- 0.75038 0.76620 Angle between quadratic step and forces= 60.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073545 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81104 -0.00004 0.00000 -0.00016 -0.00016 2.81089 R2 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R3 2.53888 0.00005 0.00000 0.00014 0.00014 2.53902 R4 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R5 2.53888 0.00005 0.00000 0.00014 0.00014 2.53902 R6 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R7 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R8 2.75551 0.00002 0.00000 0.00006 0.00006 2.75557 R9 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R10 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R11 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R12 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R13 2.04081 0.00001 0.00000 0.00001 0.00001 2.04082 R14 2.03999 -0.00001 0.00000 -0.00003 -0.00003 2.03996 R15 2.04082 0.00001 0.00000 0.00001 0.00001 2.04082 R16 2.03999 -0.00001 0.00000 -0.00003 -0.00003 2.03996 A1 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A2 2.14226 0.00000 0.00000 0.00004 0.00004 2.14230 A3 2.09619 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A4 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A5 2.14226 0.00000 0.00000 0.00004 0.00004 2.14230 A6 2.09619 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A7 2.13221 0.00000 0.00000 -0.00001 -0.00002 2.13219 A8 2.03051 0.00000 0.00000 -0.00002 -0.00002 2.03050 A9 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A10 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A11 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A12 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A14 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A15 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A16 2.13221 0.00000 0.00000 -0.00001 -0.00001 2.13219 A17 2.03051 0.00000 0.00000 -0.00002 -0.00002 2.03050 A18 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A19 2.15888 -0.00001 0.00000 -0.00021 -0.00021 2.15867 A20 2.15384 -0.00004 0.00000 -0.00042 -0.00042 2.15342 A21 1.97047 0.00005 0.00000 0.00063 0.00063 1.97110 A22 2.15887 -0.00001 0.00000 -0.00021 -0.00021 2.15867 A23 2.15384 -0.00004 0.00000 -0.00041 -0.00041 2.15342 A24 1.97048 0.00005 0.00000 0.00062 0.00062 1.97110 D1 -0.00059 0.00000 0.00000 0.00049 0.00049 -0.00009 D2 3.14062 0.00001 0.00000 0.00087 0.00087 3.14149 D3 3.14129 -0.00001 0.00000 0.00020 0.00020 3.14149 D4 -0.00069 0.00000 0.00000 0.00058 0.00058 -0.00011 D5 0.00166 -0.00002 0.00000 -0.00160 -0.00160 0.00007 D6 -3.14015 -0.00001 0.00000 -0.00138 -0.00138 -3.14153 D7 -3.14020 0.00000 0.00000 -0.00132 -0.00132 -3.14152 D8 0.00117 0.00000 0.00000 -0.00110 -0.00110 0.00007 D9 -0.00049 0.00001 0.00000 0.00048 0.00048 0.00000 D10 3.14135 0.00001 0.00000 0.00024 0.00024 3.14159 D11 3.14140 0.00000 0.00000 0.00019 0.00019 3.14158 D12 0.00005 -0.00001 0.00000 -0.00006 -0.00006 -0.00001 D13 -0.00083 0.00002 0.00000 0.00090 0.00090 0.00007 D14 3.14092 0.00001 0.00000 0.00074 0.00074 -3.14153 D15 3.14114 0.00000 0.00000 0.00053 0.00053 -3.14152 D16 -0.00030 0.00000 0.00000 0.00037 0.00037 0.00007 D17 0.00045 -0.00001 0.00000 -0.00045 -0.00045 0.00000 D18 -3.14136 -0.00001 0.00000 -0.00023 -0.00023 3.14159 D19 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14158 D20 -0.00016 0.00001 0.00000 0.00015 0.00015 -0.00001 D21 0.00126 -0.00002 0.00000 -0.00127 -0.00127 0.00000 D22 -3.14076 -0.00001 0.00000 -0.00083 -0.00083 3.14159 D23 -3.14049 -0.00001 0.00000 -0.00110 -0.00110 -3.14159 D24 0.00066 -0.00001 0.00000 -0.00066 -0.00066 0.00000 D25 -0.00018 0.00000 0.00000 0.00015 0.00015 -0.00003 D26 3.14101 0.00000 0.00000 0.00056 0.00056 3.14157 D27 -3.14136 0.00000 0.00000 -0.00026 -0.00026 3.14157 D28 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00003 D29 -0.00132 0.00002 0.00000 0.00131 0.00131 0.00000 D30 3.14051 0.00001 0.00000 0.00109 0.00109 -3.14159 D31 3.14070 0.00001 0.00000 0.00089 0.00089 3.14159 D32 -0.00066 0.00001 0.00000 0.00066 0.00066 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:01:35 2018.