Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2308. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 2\Cyclohexadiene B3LYP MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 0.68106 0.20124 -0.00892 C 1.82758 -0.49763 -0.0488 C 3.13646 0.196 -0.35327 C 3.13646 1.65882 0.12695 C 1.82758 2.35245 -0.17751 C 0.68106 1.65358 -0.2174 H -0.26967 -0.29969 0.15967 H 1.82559 -1.57881 0.07186 H 3.9784 -0.34472 0.09481 H 3.302 1.68916 1.21769 H 1.82559 3.43362 -0.29818 H -0.26967 2.1545 -0.38599 H 3.9784 2.19954 -0.32112 H 3.302 0.16566 -1.444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 estimate D2E/DX2 ! ! R2 R(1,6) 1.4672 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.5123 estimate D2E/DX2 ! ! R5 R(2,8) 1.0879 estimate D2E/DX2 ! ! R6 R(3,4) 1.5396 estimate D2E/DX2 ! ! R7 R(3,9) 1.0964 estimate D2E/DX2 ! ! R8 R(3,14) 1.1036 estimate D2E/DX2 ! ! R9 R(4,5) 1.5123 estimate D2E/DX2 ! ! R10 R(4,10) 1.1036 estimate D2E/DX2 ! ! R11 R(4,13) 1.0964 estimate D2E/DX2 ! ! R12 R(5,6) 1.3433 estimate D2E/DX2 ! ! R13 R(5,11) 1.0879 estimate D2E/DX2 ! ! R14 R(6,12) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7143 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.7298 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.5457 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4015 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8097 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.669 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.9001 estimate D2E/DX2 ! ! A8 A(2,3,9) 110.8646 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.4322 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.9452 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.5344 estimate D2E/DX2 ! ! A12 A(9,3,14) 105.9721 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.9001 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.5343 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.9452 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.4322 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.8646 estimate D2E/DX2 ! ! A18 A(10,4,13) 105.9722 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.4015 estimate D2E/DX2 ! ! A20 A(4,5,11) 118.669 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.8097 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.7143 estimate D2E/DX2 ! ! A23 A(1,6,12) 118.5457 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.7298 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.9352 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -177.9034 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.8852 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.917 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -13.8045 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 167.3498 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 167.3498 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -11.4959 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 30.104 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 153.2433 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -90.8163 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -153.8425 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -30.7032 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 85.2372 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -42.243 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 78.0362 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -165.901 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -165.901 estimate D2E/DX2 ! ! D19 D(9,3,4,10) -45.6218 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 70.441 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 78.0362 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -161.6846 estimate D2E/DX2 ! ! D23 D(14,3,4,13) -45.6218 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 30.104 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -153.8425 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -90.8163 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 85.2372 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 153.2433 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -30.7032 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.9352 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 176.8852 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -177.9034 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.917 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681056 0.201238 -0.008916 2 6 0 1.827577 -0.497635 -0.048804 3 6 0 3.136462 0.195996 -0.353267 4 6 0 3.136462 1.658820 0.126949 5 6 0 1.827577 2.352451 -0.177514 6 6 0 0.681056 1.653578 -0.217402 7 1 0 -0.269668 -0.299686 0.159672 8 1 0 1.825585 -1.578808 0.071858 9 1 0 3.978399 -0.344725 0.094805 10 1 0 3.301999 1.689156 1.217685 11 1 0 1.825585 3.433624 -0.298176 12 1 0 -0.269668 2.154502 -0.385990 13 1 0 3.978399 2.199541 -0.321123 14 1 0 3.301999 0.165659 -1.444003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343326 0.000000 3 C 2.479440 1.512284 0.000000 4 C 2.858675 2.528709 1.539630 0.000000 5 C 2.443492 2.852991 2.528709 1.512284 0.000000 6 C 1.467228 2.443492 2.858675 2.479440 1.343326 7 H 1.087760 2.116857 3.480018 3.929191 3.397935 8 H 2.117790 1.087887 2.247011 3.493375 3.939161 9 H 3.343846 2.161028 1.096360 2.173496 3.460484 10 H 3.253889 2.925743 2.173665 1.103643 2.135524 11 H 3.441212 3.939161 3.493375 2.247011 1.087887 12 H 2.204836 3.397935 3.929191 3.480018 2.116857 13 H 3.868224 3.460484 2.173496 1.096360 2.161028 14 H 2.988324 2.135523 1.103643 2.173666 2.925743 6 7 8 9 10 6 C 0.000000 7 H 2.204836 0.000000 8 H 3.441212 2.456410 0.000000 9 H 3.868224 4.248801 2.481551 0.000000 10 H 2.988324 4.222758 3.764612 2.419721 0.000000 11 H 2.117790 4.305498 5.026072 4.366344 2.742408 12 H 1.087760 2.514117 4.305498 4.952108 3.942731 13 H 3.343846 4.952108 4.366344 2.578039 1.756684 14 H 3.253889 3.942731 2.742407 1.756684 3.066859 11 12 13 14 11 H 0.000000 12 H 2.456410 0.000000 13 H 2.481551 4.248801 0.000000 14 H 3.764613 4.222759 2.419722 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260165 0.726172 0.104243 2 6 0 0.113643 1.425043 0.064355 3 6 0 -1.195241 0.731410 -0.240108 4 6 0 -1.195239 -0.731414 0.240108 5 6 0 0.113647 -1.425043 -0.064355 6 6 0 1.260167 -0.726168 -0.104243 7 1 0 2.210888 1.227097 0.272831 8 1 0 0.115634 2.506216 0.185017 9 1 0 -2.037179 1.272130 0.207964 10 1 0 -1.360776 -0.761750 1.330844 11 1 0 0.115640 -2.506216 -0.185017 12 1 0 2.210892 -1.227091 -0.272831 13 1 0 -2.037175 -1.272136 -0.207964 14 1 0 -1.360778 0.761747 -1.330844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547973 5.0412210 2.6741117 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381366968342 1.372265401673 0.196990721270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.381366968342 1.372265401673 0.196990721270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.381366968342 1.372265401673 0.196990721270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381366968342 1.372265401673 0.196990721270 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.214754598604 2.692941226870 0.121613325282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.214754598604 2.692941226870 0.121613325282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.214754598604 2.692941226870 0.121613325282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.214754598604 2.692941226870 0.121613325282 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.258677929256 1.382165464181 -0.453738362315 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.258677929256 1.382165464181 -0.453738362315 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.258677929256 1.382165464181 -0.453738362315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.258677929256 1.382165464181 -0.453738362315 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.258674425088 -1.382171276429 0.453738362315 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.258674425088 -1.382171276429 0.453738362315 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.258674425088 -1.382171276429 0.453738362315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.258674425088 -1.382171276429 0.453738362315 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.214761425933 -2.692940768297 -0.121613325282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.214761425933 -2.692940768297 -0.121613325282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.214761425933 -2.692940768297 -0.121613325282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.214761425933 -2.692940768297 -0.121613325282 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.381370447396 -1.372259450160 -0.196990721270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.381370447396 -1.372259450160 -0.196990721270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.381370447396 -1.372259450160 -0.196990721270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.381370447396 -1.372259450160 -0.196990721270 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.177973756348 2.318876852504 0.515575870561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.177973756348 2.318876852504 0.515575870561 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.218516343130 4.736062103910 0.349631459928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.218516343130 4.736062103910 0.349631459928 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.849709575685 2.403978051636 0.392995005499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.849709575685 2.403978051636 0.392995005499 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.571493947278 -1.439498404937 2.514930685594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.571493947278 -1.439498404937 2.514930685594 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.218528350320 -4.736061635794 -0.349631459928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.218528350320 -4.736061635794 -0.349631459928 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.177979635310 -2.318866346107 -0.515575870561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.177979635310 -2.318866346107 -0.515575870561 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849703480942 -2.403987897573 -0.392995005499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.849703480942 -2.403987897573 -0.392995005499 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.571497596787 1.439493689334 -2.514930685594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.571497596787 1.439493689334 -2.514930685594 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5621815941 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418911865 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18471 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73481 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43742 -0.41426 Alpha occ. eigenvalues -- -0.40957 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14122 Alpha virt. eigenvalues -- 0.15344 0.16855 0.17390 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23454 0.25636 0.26988 0.34214 0.40885 Alpha virt. eigenvalues -- 0.48232 0.48783 0.53099 0.55219 0.58231 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60877 0.63740 0.64307 Alpha virt. eigenvalues -- 0.64832 0.66197 0.72457 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85020 0.85167 0.86527 0.87667 Alpha virt. eigenvalues -- 0.90949 0.91247 0.94336 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06328 1.06650 1.08648 1.16667 1.25078 Alpha virt. eigenvalues -- 1.34531 1.38599 1.41102 1.50860 1.51744 Alpha virt. eigenvalues -- 1.57889 1.59858 1.70361 1.72761 1.85290 Alpha virt. eigenvalues -- 1.86097 1.90216 1.93351 1.94364 2.00715 Alpha virt. eigenvalues -- 2.03640 2.05494 2.18147 2.18776 2.22656 Alpha virt. eigenvalues -- 2.23829 2.32793 2.38339 2.38946 2.52028 Alpha virt. eigenvalues -- 2.53028 2.55996 2.60911 2.67934 2.69187 Alpha virt. eigenvalues -- 2.74450 2.94593 3.17484 4.09923 4.16096 Alpha virt. eigenvalues -- 4.17207 4.37333 4.38661 4.60238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18471 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00113 0.00184 0.11380 -0.10152 0.69261 2 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 3 2PX 0.00011 -0.00001 0.00022 -0.00023 -0.00009 4 2PY 0.00001 -0.00005 -0.00003 0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 7 3PX -0.00016 0.00100 -0.00165 0.00203 0.00130 8 3PY 0.00034 0.00138 0.00028 -0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 0.00003 0.00000 -0.00001 0.00004 15 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00003 16 2 C 1S 0.02273 0.02483 0.69244 -0.69401 -0.11414 17 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 18 2PX 0.00013 0.00007 -0.00007 0.00010 -0.00020 19 2PY 0.00013 -0.00001 -0.00011 0.00011 0.00021 20 2PZ 0.00001 0.00003 -0.00002 0.00005 0.00002 21 3S 0.00313 0.00423 -0.01050 0.01072 0.00524 22 3PX -0.00192 -0.00161 -0.00001 -0.00002 0.00117 23 3PY -0.00130 -0.00170 0.00188 -0.00162 -0.00154 24 3PZ -0.00036 -0.00042 0.00038 -0.00025 -0.00013 25 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00665 0.00665 0.00096 28 4XY -0.00007 -0.00012 -0.00011 0.00008 0.00001 29 4XZ -0.00003 -0.00006 0.00001 -0.00003 -0.00002 30 4YZ -0.00005 0.00004 0.00001 -0.00002 0.00001 31 3 C 1S 0.70172 0.70185 -0.02282 0.02496 0.00257 32 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 33 2PX 0.00008 0.00004 -0.00019 0.00010 -0.00006 34 2PY 0.00001 -0.00005 0.00006 0.00013 -0.00001 35 2PZ -0.00004 0.00003 0.00000 0.00012 0.00002 36 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 37 3PX -0.00104 -0.00116 0.00164 -0.00116 -0.00021 38 3PY -0.00112 0.00207 0.00003 -0.00056 -0.00004 39 3PZ 0.00020 -0.00102 -0.00014 -0.00065 -0.00015 40 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 41 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 42 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 43 4XY -0.00006 -0.00002 -0.00014 0.00010 0.00004 44 4XZ -0.00003 -0.00006 -0.00006 0.00004 0.00003 45 4YZ 0.00012 -0.00003 -0.00006 0.00002 0.00002 46 4 C 1S 0.70174 -0.70183 -0.02281 -0.02496 0.00257 47 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 48 2PX 0.00008 -0.00004 -0.00019 -0.00010 -0.00006 49 2PY -0.00001 -0.00005 -0.00006 0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 0.00302 -0.00067 52 3PX -0.00104 0.00116 0.00164 0.00116 -0.00021 53 3PY 0.00112 0.00207 -0.00003 -0.00056 0.00004 54 3PZ -0.00020 -0.00102 0.00014 -0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 0.00021 -0.00004 58 4XY 0.00006 -0.00002 0.00014 0.00010 -0.00004 59 4XZ 0.00003 -0.00006 0.00006 0.00004 -0.00003 60 4YZ 0.00012 0.00003 -0.00006 -0.00002 0.00002 61 5 C 1S 0.02273 -0.02483 0.69218 0.69427 -0.11414 62 2S 0.00084 -0.00113 0.03443 0.03454 -0.00615 63 2PX 0.00013 -0.00007 -0.00007 -0.00010 -0.00020 64 2PY -0.00013 -0.00001 0.00011 0.00011 -0.00021 65 2PZ -0.00001 0.00003 0.00002 0.00005 -0.00002 66 3S 0.00313 -0.00423 -0.01049 -0.01073 0.00524 67 3PX -0.00192 0.00161 -0.00001 0.00002 0.00117 68 3PY 0.00130 -0.00170 -0.00188 -0.00162 0.00154 69 3PZ 0.00036 -0.00042 -0.00038 -0.00025 0.00013 70 4XX -0.00050 0.00047 -0.00638 -0.00647 0.00087 71 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 72 4ZZ -0.00041 0.00031 -0.00665 -0.00665 0.00096 73 4XY 0.00007 -0.00012 0.00011 0.00008 -0.00001 74 4XZ 0.00003 -0.00006 -0.00001 -0.00003 0.00002 75 4YZ -0.00005 -0.00004 0.00001 0.00002 0.00001 76 6 C 1S 0.00113 -0.00184 0.11377 0.10157 0.69261 77 2S -0.00011 -0.00020 0.00516 0.00470 0.03442 78 2PX 0.00011 0.00001 0.00022 0.00023 -0.00009 79 2PY -0.00001 -0.00005 0.00003 0.00019 -0.00008 80 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 0.00226 0.00254 0.00299 -0.00823 82 3PX -0.00016 -0.00100 -0.00165 -0.00203 0.00130 83 3PY -0.00034 0.00138 -0.00028 -0.00033 0.00074 84 3PZ -0.00002 0.00014 0.00023 0.00018 -0.00014 85 4XX 0.00000 -0.00005 -0.00123 -0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 87 4ZZ -0.00011 -0.00004 -0.00124 -0.00107 -0.00677 88 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 89 4XZ -0.00001 0.00003 0.00000 -0.00001 -0.00004 90 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 91 7 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 94 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 95 9 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 96 2S 0.00174 0.00209 0.00044 0.00025 0.00012 97 10 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 98 2S 0.00211 -0.00196 0.00015 0.00040 -0.00006 99 11 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 100 2S 0.00037 -0.00020 0.00095 0.00109 0.00008 101 12 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00013 0.00033 0.00051 0.00041 0.00116 103 13 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73481 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09471 0.10589 -0.07316 0.07803 2 2S 0.03505 0.18077 -0.20690 0.14547 -0.15888 3 2PX -0.00018 -0.05350 -0.00091 -0.06342 0.00987 4 2PY -0.00030 -0.02014 0.03759 0.08559 -0.09618 5 2PZ -0.00005 -0.00799 0.00639 0.00081 -0.01616 6 3S -0.01717 0.11808 -0.15158 0.09249 -0.11540 7 3PX 0.00370 -0.00463 -0.00865 0.01138 -0.02714 8 3PY 0.00300 -0.00393 0.00713 0.02163 -0.03018 9 3PZ 0.00070 -0.00060 0.00036 0.00231 -0.00820 10 4XX -0.00623 0.00269 0.00132 0.00646 -0.00334 11 4YY -0.00607 0.00294 -0.00518 -0.00708 0.00683 12 4ZZ -0.00651 -0.01015 0.01031 -0.00654 0.00636 13 4XY -0.00015 -0.00048 -0.00095 -0.00506 -0.00048 14 4XZ -0.00001 0.00140 -0.00130 0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 -0.00033 0.00010 16 2 C 1S -0.10190 -0.09271 0.01520 -0.12679 0.01448 17 2S -0.00550 0.17663 -0.02994 0.24689 -0.02806 18 2PX -0.00015 0.01119 -0.10978 0.02208 -0.16966 19 2PY 0.00014 -0.05462 0.01062 -0.02039 0.00572 20 2PZ -0.00001 -0.00629 -0.01062 -0.00578 -0.03169 21 3S 0.00799 0.11312 -0.02380 0.19780 -0.04087 22 3PX 0.00095 -0.00119 -0.01982 -0.00003 -0.04194 23 3PY -0.00296 -0.00356 0.00226 0.00033 0.00748 24 3PZ -0.00020 -0.00043 -0.00185 -0.00085 -0.00809 25 4XX 0.00065 0.00303 0.00194 0.00255 0.00213 26 4YY 0.00076 0.00222 -0.00019 0.00092 -0.00025 27 4ZZ 0.00087 -0.00972 0.00191 -0.01192 0.00209 28 4XY 0.00005 -0.00075 0.00968 -0.00131 0.00816 29 4XZ -0.00003 0.00183 0.00154 0.00233 0.00231 30 4YZ -0.00001 0.00157 0.00077 0.00205 0.00182 31 3 C 1S 0.00187 -0.08895 -0.11096 -0.06272 -0.10246 32 2S 0.00027 0.16568 0.21507 0.12105 0.20647 33 2PX -0.00004 0.03693 -0.02490 0.04251 -0.01910 34 2PY 0.00000 -0.01987 -0.04046 0.06396 0.09800 35 2PZ 0.00001 0.01383 0.01053 0.00032 -0.04018 36 3S -0.00313 0.13095 0.18364 0.10489 0.20508 37 3PX -0.00096 0.00843 -0.01144 0.00690 -0.00975 38 3PY 0.00038 -0.00475 -0.00567 0.01380 0.03514 39 3PZ -0.00051 -0.00131 0.00141 -0.00217 -0.01683 40 4XX 0.00009 0.00171 -0.00510 0.00599 0.00011 41 4YY 0.00005 0.00109 0.00325 -0.00634 -0.01019 42 4ZZ 0.00003 -0.00287 0.00019 -0.00083 0.00339 43 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 44 4XZ -0.00002 0.00126 -0.00145 0.00135 -0.00163 45 4YZ 0.00004 -0.00109 -0.00195 0.00305 0.00533 46 4 C 1S -0.00187 -0.08895 -0.11096 0.06272 0.10246 47 2S -0.00027 0.16568 0.21507 -0.12106 -0.20647 48 2PX 0.00004 0.03693 -0.02490 -0.04251 0.01910 49 2PY 0.00000 0.01987 0.04046 0.06396 0.09800 50 2PZ 0.00001 -0.01383 -0.01053 0.00032 -0.04018 51 3S 0.00313 0.13095 0.18364 -0.10489 -0.20508 52 3PX 0.00096 0.00843 -0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00475 0.00567 0.01380 0.03514 54 3PZ -0.00051 0.00131 -0.00141 -0.00217 -0.01683 55 4XX -0.00009 0.00171 -0.00510 -0.00599 -0.00011 56 4YY -0.00005 0.00109 0.00325 0.00634 0.01019 57 4ZZ -0.00003 -0.00287 0.00019 0.00083 -0.00339 58 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 59 4XZ -0.00002 -0.00126 0.00145 0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 -0.00305 -0.00533 61 5 C 1S 0.10190 -0.09271 0.01520 0.12679 -0.01448 62 2S 0.00550 0.17663 -0.02994 -0.24689 0.02806 63 2PX 0.00015 0.01119 -0.10978 -0.02208 0.16966 64 2PY 0.00014 0.05462 -0.01063 -0.02039 0.00572 65 2PZ -0.00001 0.00629 0.01062 -0.00578 -0.03169 66 3S -0.00799 0.11312 -0.02380 -0.19780 0.04087 67 3PX -0.00095 -0.00119 -0.01982 0.00003 0.04194 68 3PY -0.00296 0.00356 -0.00226 0.00033 0.00748 69 3PZ -0.00020 0.00043 0.00185 -0.00085 -0.00809 70 4XX -0.00065 0.00303 0.00194 -0.00255 -0.00213 71 4YY -0.00076 0.00222 -0.00019 -0.00092 0.00025 72 4ZZ -0.00087 -0.00972 0.00191 0.01192 -0.00209 73 4XY 0.00005 0.00075 -0.00968 -0.00131 0.00816 74 4XZ -0.00003 -0.00183 -0.00154 0.00233 0.00231 75 4YZ 0.00001 0.00157 0.00077 -0.00205 -0.00182 76 6 C 1S -0.69475 -0.09471 0.10589 0.07316 -0.07803 77 2S -0.03505 0.18077 -0.20690 -0.14547 0.15888 78 2PX 0.00018 -0.05350 -0.00091 0.06342 -0.00987 79 2PY -0.00030 0.02014 -0.03759 0.08559 -0.09618 80 2PZ -0.00005 0.00799 -0.00639 0.00081 -0.01616 81 3S 0.01717 0.11808 -0.15158 -0.09249 0.11540 82 3PX -0.00370 -0.00463 -0.00865 -0.01138 0.02714 83 3PY 0.00300 0.00393 -0.00713 0.02163 -0.03018 84 3PZ 0.00070 0.00060 -0.00036 0.00231 -0.00820 85 4XX 0.00623 0.00269 0.00132 -0.00646 0.00334 86 4YY 0.00607 0.00294 -0.00518 0.00708 -0.00683 87 4ZZ 0.00651 -0.01015 0.01031 0.00654 -0.00636 88 4XY -0.00015 0.00048 0.00095 -0.00506 -0.00048 89 4XZ -0.00001 -0.00140 0.00130 0.00131 -0.00073 90 4YZ -0.00008 0.00181 -0.00267 0.00033 -0.00010 91 7 H 1S -0.00029 0.03725 -0.06327 0.04174 -0.07657 92 2S 0.00046 0.00411 -0.01426 0.00203 -0.02253 93 8 H 1S 0.00006 0.03672 -0.00651 0.07585 -0.00979 94 2S 0.00021 0.00377 -0.00150 0.01736 -0.00453 95 9 H 1S 0.00007 0.04002 0.07234 0.03992 0.09786 96 2S 0.00016 0.00579 0.01531 0.00892 0.03810 97 10 H 1S -0.00009 0.04333 0.06717 -0.03748 -0.09615 98 2S 0.00010 0.00153 0.01503 -0.00566 -0.03500 99 11 H 1S -0.00006 0.03672 -0.00651 -0.07585 0.00979 100 2S -0.00021 0.00377 -0.00150 -0.01736 0.00453 101 12 H 1S 0.00029 0.03725 -0.06327 -0.04174 0.07657 102 2S -0.00046 0.00411 -0.01426 -0.00203 0.02253 103 13 H 1S -0.00007 0.04002 0.07234 -0.03992 -0.09786 104 2S -0.00016 0.00579 0.01531 -0.00892 -0.03810 105 14 H 1S 0.00009 0.04333 0.06717 0.03748 0.09615 106 2S -0.00010 0.00153 0.01503 0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43742 -0.41426 1 1 C 1S 0.05787 -0.00560 0.06298 -0.02965 -0.00780 2 2S -0.11980 0.01182 -0.13235 0.05837 0.01359 3 2PX -0.13460 0.19484 -0.08084 0.10989 -0.15817 4 2PY 0.14376 0.10992 -0.06823 0.02101 0.22249 5 2PZ 0.00803 0.02667 -0.00182 0.07403 0.02816 6 3S -0.09809 0.01758 -0.11924 0.09698 0.01676 7 3PX -0.05082 0.06871 -0.05137 0.02026 -0.06040 8 3PY 0.03556 0.03500 -0.02467 0.00015 0.08067 9 3PZ 0.00030 0.00776 0.00009 0.03212 0.01111 10 4XX 0.00362 0.00226 -0.00445 0.00392 0.00124 11 4YY -0.00408 0.00214 0.00883 -0.00341 -0.00362 12 4ZZ 0.00435 0.00015 0.00409 -0.00326 -0.00104 13 4XY -0.00691 -0.00126 -0.00955 0.01039 -0.00194 14 4XZ -0.00089 0.00036 -0.00406 -0.00107 -0.00080 15 4YZ -0.00283 0.00094 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2.12191 69 3PZ 0.09041 -0.05174 0.43114 0.07711 0.17715 70 4XX -0.06224 0.07563 -0.10569 0.04459 -0.00203 71 4YY 0.03732 -0.05751 -0.07417 0.05161 0.05162 72 4ZZ 0.02566 -0.01575 0.20055 -0.09782 -0.03645 73 4XY 0.05218 -0.01436 0.06212 0.01294 -0.02144 74 4XZ -0.10922 0.25968 -0.04856 0.04186 0.07285 75 4YZ -0.09488 0.36638 0.19068 -0.32484 -0.05476 76 6 C 1S 0.03246 0.00037 0.01322 0.03129 0.03640 77 2S 0.61047 0.04580 0.23010 0.44581 0.72717 78 2PX -0.08668 -0.08300 0.07160 -0.03682 -0.14241 79 2PY -0.01285 -0.00514 0.17121 -0.01015 0.03400 80 2PZ 0.11267 -0.11505 0.01057 0.01690 -0.05261 81 3S -3.51218 0.06999 -1.21984 -3.63987 -4.44586 82 3PX 1.94874 0.04015 1.02608 2.50265 2.95001 83 3PY -1.52100 0.05133 -0.52007 -0.86424 -1.82264 84 3PZ -0.34122 0.01629 -0.23239 -0.34407 -0.36230 85 4XX 0.04994 -0.10270 -0.01935 0.02577 -0.03689 86 4YY 0.09617 0.04831 -0.01177 -0.04723 -0.01129 87 4ZZ -0.14503 0.03601 0.09003 -0.00256 0.00930 88 4XY -0.05800 0.04986 -0.04549 -0.00211 0.05777 89 4XZ 0.33764 -0.38806 -0.04921 0.14740 -0.19456 90 4YZ -0.35026 -0.02120 0.02746 0.16757 0.12924 91 7 H 1S 0.22724 0.02110 -0.22446 0.27418 0.33986 92 2S 0.53511 -0.05185 -0.27184 0.63747 0.84867 93 8 H 1S -0.07314 -0.04811 0.41627 -0.25077 -0.01195 94 2S -0.26247 -0.11232 0.87917 -0.54276 -0.27873 95 9 H 1S -0.09097 -0.04204 -0.12901 0.03999 -0.58335 96 2S -0.25038 0.07446 -0.36669 -0.04212 -0.53181 97 10 H 1S -0.00738 -0.15734 0.23994 -0.09884 0.32188 98 2S -0.16394 -0.17525 0.25045 -0.19253 0.20617 99 11 H 1S 0.07314 -0.04811 0.41628 0.25076 0.01195 100 2S 0.26247 -0.11232 0.87917 0.54275 0.27873 101 12 H 1S -0.22724 0.02110 -0.22446 -0.27417 -0.33986 102 2S -0.53511 -0.05185 -0.27184 -0.63747 -0.84867 103 13 H 1S 0.09097 -0.04204 -0.12901 -0.03999 0.58335 104 2S 0.25038 0.07446 -0.36669 0.04212 0.53181 105 14 H 1S 0.00738 -0.15734 0.23994 0.09884 -0.32188 106 2S 0.16394 -0.17525 0.25045 0.19253 -0.20617 76 77 78 79 80 V V V V V Eigenvalues -- 1.72761 1.85290 1.86097 1.90216 1.93351 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4ZZ 0.31652 0.24974 0.17413 -0.05174 -0.32928 13 4XY 0.20396 0.44653 0.15830 -0.51981 -0.64357 14 4XZ -0.11675 -0.06717 -0.11413 -0.02468 -0.09510 15 4YZ 0.03523 0.15385 0.02046 -0.11125 0.10133 16 2 C 1S -0.05540 -0.04866 0.01039 0.00075 0.04234 17 2S -0.03654 0.17429 0.02886 -0.20475 -0.07112 18 2PX 0.14504 0.26493 0.33609 -0.40736 -0.19730 19 2PY -0.19882 -0.19957 -0.07907 0.19576 0.08632 20 2PZ -0.01230 -0.01304 0.02649 -0.02103 -0.00514 21 3S 2.46922 1.09043 0.24763 -0.62025 -1.60184 22 3PX 0.07873 0.46482 1.06727 -1.32612 0.20355 23 3PY -0.93091 -0.43666 -0.04538 -0.01372 0.79271 24 3PZ -0.17287 -0.04087 0.09429 -0.26728 0.12222 25 4XX 0.20735 0.69293 -0.20735 -0.12680 -0.60745 26 4YY 0.20380 -0.41008 0.35472 -0.05603 0.49055 27 4ZZ -0.36962 -0.37149 -0.02412 0.08764 0.19466 28 4XY -0.02917 -0.36428 -0.71640 0.67275 -0.03189 29 4XZ 0.01014 -0.02185 -0.14004 0.04595 -0.16774 30 4YZ 0.12066 -0.02328 0.00453 0.10224 0.02278 31 3 C 1S -0.02143 0.01296 -0.04021 0.00248 -0.04091 32 2S 0.13735 -0.05126 0.06120 -0.00528 -0.03380 33 2PX -0.10112 -0.07692 0.18142 -0.12323 0.11873 34 2PY -0.24728 -0.08376 0.09268 -0.14704 0.06042 35 2PZ 0.05283 -0.02016 0.04130 0.00253 0.03275 36 3S -0.26268 -0.13112 0.78755 -0.30372 1.33025 37 3PX -0.54916 -0.08234 0.40508 -0.48210 0.35049 38 3PY -0.71790 0.08259 0.28725 -0.69047 0.00584 39 3PZ 0.03637 0.11130 0.16000 0.06737 0.17220 40 4XX -0.56400 0.12130 0.18329 -0.33494 -0.04201 41 4YY 0.60419 -0.17993 -0.07468 0.32331 0.06788 42 4ZZ -0.13345 0.13030 -0.18099 0.00181 -0.12501 43 4XY -0.09438 -0.18077 0.34378 -0.14868 0.35467 44 4XZ -0.10002 -0.11248 0.20299 -0.08922 0.04021 45 4YZ -0.35737 -0.17959 0.05324 -0.18044 0.00551 46 4 C 1S 0.02143 0.01296 -0.04021 -0.00248 0.04091 47 2S -0.13735 -0.05126 0.06120 0.00528 0.03380 48 2PX 0.10112 -0.07692 0.18142 0.12323 -0.11873 49 2PY -0.24728 0.08376 -0.09268 -0.14704 0.06042 50 2PZ 0.05283 0.02015 -0.04130 0.00253 0.03275 51 3S 0.26268 -0.13113 0.78755 0.30372 -1.33025 52 3PX 0.54916 -0.08234 0.40508 0.48210 -0.35049 53 3PY -0.71790 -0.08259 -0.28725 -0.69047 0.00584 54 3PZ 0.03637 -0.11130 -0.16000 0.06737 0.17220 55 4XX 0.56400 0.12130 0.18329 0.33494 0.04201 56 4YY -0.60419 -0.17993 -0.07468 -0.32331 -0.06788 57 4ZZ 0.13345 0.13030 -0.18099 -0.00181 0.12501 58 4XY -0.09438 0.18077 -0.34377 -0.14867 0.35467 59 4XZ -0.10002 0.11248 -0.20299 -0.08922 0.04021 60 4YZ 0.35737 -0.17959 0.05324 0.18043 -0.00551 61 5 C 1S 0.05540 -0.04866 0.01039 -0.00075 -0.04234 62 2S 0.03654 0.17429 0.02886 0.20475 0.07112 63 2PX -0.14504 0.26493 0.33609 0.40736 0.19730 64 2PY -0.19882 0.19957 0.07907 0.19576 0.08632 65 2PZ -0.01230 0.01304 -0.02649 -0.02103 -0.00514 66 3S -2.46922 1.09044 0.24763 0.62025 1.60184 67 3PX -0.07873 0.46482 1.06727 1.32612 -0.20356 68 3PY -0.93091 0.43666 0.04538 -0.01372 0.79271 69 3PZ -0.17287 0.04087 -0.09429 -0.26728 0.12222 70 4XX -0.20735 0.69293 -0.20735 0.12680 0.60745 71 4YY -0.20380 -0.41008 0.35473 0.05603 -0.49055 72 4ZZ 0.36962 -0.37149 -0.02412 -0.08764 -0.19466 73 4XY -0.02917 0.36429 0.71640 0.67275 -0.03189 74 4XZ 0.01014 0.02185 0.14004 0.04595 -0.16774 75 4YZ -0.12066 -0.02328 0.00453 -0.10224 -0.02278 76 6 C 1S -0.04300 0.02455 0.02478 -0.00565 0.06885 77 2S -0.17439 -0.14720 -0.12656 -0.13328 -0.12438 78 2PX -0.12402 0.37523 0.23982 0.30257 0.09638 79 2PY -0.13872 0.31754 0.01370 0.35997 -0.04084 80 2PZ 0.01317 0.00276 -0.03288 0.01329 -0.02557 81 3S 2.08935 -0.94204 -1.05529 0.01368 -2.08146 82 3PX -1.34294 0.45154 0.44044 0.82541 0.83741 83 3PY 0.04491 0.18404 0.47833 1.51761 -0.76022 84 3PZ 0.14127 -0.05020 -0.03191 0.18307 -0.17180 85 4XX 0.43862 -0.12534 -0.52428 -0.62320 0.35862 86 4YY -0.18000 -0.18108 0.26210 0.51639 -0.48606 87 4ZZ -0.31652 0.24974 0.17413 0.05174 0.32928 88 4XY 0.20396 -0.44653 -0.15830 -0.51981 -0.64357 89 4XZ -0.11675 0.06717 0.11413 -0.02468 -0.09510 90 4YZ -0.03523 0.15385 0.02046 0.11125 -0.10133 91 7 H 1S 0.07211 -0.08633 0.15647 0.02819 0.29325 92 2S -0.27386 -0.03581 -0.10996 -0.01449 0.08904 93 8 H 1S -0.14755 0.19994 -0.17533 0.03479 -0.22477 94 2S 0.24592 -0.02007 0.08338 0.02743 -0.03527 95 9 H 1S 0.10332 -0.08783 0.07750 0.01834 0.04309 96 2S 0.03961 0.02031 0.02457 -0.00969 -0.14332 97 10 H 1S -0.06623 -0.01487 0.01269 -0.03113 0.01738 98 2S 0.02646 0.05399 0.02066 -0.00316 0.02253 99 11 H 1S 0.14755 0.19994 -0.17533 -0.03479 0.22477 100 2S -0.24592 -0.02007 0.08338 -0.02743 0.03527 101 12 H 1S -0.07211 -0.08633 0.15647 -0.02819 -0.29325 102 2S 0.27386 -0.03581 -0.10996 0.01449 -0.08904 103 13 H 1S -0.10332 -0.08783 0.07750 -0.01834 -0.04309 104 2S -0.03961 0.02031 0.02457 0.00969 0.14332 105 14 H 1S 0.06623 -0.01487 0.01269 0.03113 -0.01738 106 2S -0.02646 0.05399 0.02066 0.00316 -0.02253 101 102 103 104 105 V V V V V Eigenvalues -- 4.09923 4.16096 4.17207 4.37333 4.38661 1 1 C 1S -0.27968 0.13917 0.17568 0.08568 -0.24334 2 2S 1.84369 -0.90965 -0.92847 -0.44101 1.43548 3 2PX -0.00390 0.10347 -0.15546 -0.14677 0.11660 4 2PY -0.04559 -0.14527 0.06796 0.10165 0.06249 5 2PZ -0.00596 -0.00226 -0.00576 -0.00666 0.03072 6 3S 0.62391 -0.41003 -0.88275 -0.77990 1.70167 7 3PX 0.03366 0.00603 0.25720 0.25142 -0.31451 8 3PY 0.02299 0.16200 -0.04601 -0.03369 -0.16258 9 3PZ 0.00460 0.00352 0.04077 0.03650 -0.05842 10 4XX -1.12520 0.42546 0.75006 0.44638 -1.00287 11 4YY -0.99240 0.60415 0.59752 0.35781 -1.16257 12 4ZZ -1.08035 0.55313 0.67201 0.29693 -0.90424 13 4XY -0.00400 0.05636 -0.08100 -0.12157 0.10933 14 4XZ -0.00990 0.00127 0.00351 0.01645 0.01258 15 4YZ 0.02034 0.02240 -0.02346 -0.01156 -0.02998 16 2 C 1S -0.15419 0.29765 -0.15027 -0.26764 0.04992 17 2S 1.08247 -1.85287 0.85783 1.52948 -0.18189 18 2PX 0.09434 -0.00878 -0.16059 -0.03696 0.17080 19 2PY -0.06785 -0.04938 0.06608 0.14315 -0.07329 20 2PZ -0.00089 -0.01149 -0.00393 0.01664 0.01552 21 3S 0.22221 -0.87011 0.68234 1.81987 -0.47889 22 3PX -0.00215 -0.00410 0.24116 -0.06697 -0.25747 23 3PY 0.02892 0.03254 -0.14492 -0.44821 0.17135 24 3PZ -0.01188 0.00615 -0.02046 -0.08182 -0.02369 25 4XX -0.52873 1.15417 -0.59328 -1.26205 0.25503 26 4YY -0.60112 1.15800 -0.61177 -1.03246 0.19079 27 4ZZ -0.59602 1.15501 -0.55096 -1.00193 0.15757 28 4XY -0.04332 -0.03136 0.15121 0.00859 -0.14819 29 4XZ 0.00964 0.00202 0.02214 -0.02883 -0.01503 30 4YZ 0.00279 0.00713 0.03448 -0.01931 0.00297 31 3 C 1S -0.09175 0.10198 -0.27311 0.21539 0.24993 32 2S 0.56236 -0.45012 1.48987 -1.14852 -1.36341 33 2PX 0.04826 -0.04790 -0.01424 0.08875 0.02109 34 2PY -0.00806 -0.06554 -0.01957 0.02435 -0.06180 35 2PZ 0.00276 -0.02215 0.01155 0.00910 0.02087 36 3S 0.30086 -0.59269 1.05844 -1.36824 -1.65940 37 3PX -0.09431 0.02873 -0.00745 -0.27265 0.00209 38 3PY 0.08629 0.16069 0.09276 -0.05029 0.12196 39 3PZ 0.07187 0.04353 -0.03894 0.06538 -0.01086 40 4XX -0.31945 0.24236 -1.00343 0.93026 0.91206 41 4YY -0.30980 0.37255 -0.91121 0.77935 1.07314 42 4ZZ -0.35821 0.38353 -1.05730 0.78604 0.94059 43 4XY 0.04584 -0.07322 0.03006 0.10512 0.00160 44 4XZ 0.01900 -0.03496 0.02544 0.04739 -0.00440 45 4YZ -0.00736 -0.03448 -0.03376 0.07520 -0.06840 46 4 C 1S -0.09175 -0.10198 -0.27311 0.21539 -0.24993 47 2S 0.56236 0.45012 1.48987 -1.14852 1.36341 48 2PX 0.04826 0.04790 -0.01424 0.08875 -0.02109 49 2PY 0.00806 -0.06554 0.01957 -0.02435 -0.06180 50 2PZ -0.00276 -0.02215 -0.01155 -0.00910 0.02087 51 3S 0.30086 0.59270 1.05843 -1.36824 1.65940 52 3PX -0.09431 -0.02873 -0.00745 -0.27265 -0.00209 53 3PY -0.08629 0.16069 -0.09276 0.05028 0.12196 54 3PZ -0.07187 0.04353 0.03894 -0.06538 -0.01086 55 4XX -0.31945 -0.24236 -1.00343 0.93026 -0.91206 56 4YY -0.30980 -0.37256 -0.91121 0.77934 -1.07314 57 4ZZ -0.35821 -0.38353 -1.05730 0.78604 -0.94059 58 4XY -0.04584 -0.07322 -0.03006 -0.10512 0.00160 59 4XZ -0.01900 -0.03496 -0.02544 -0.04739 -0.00440 60 4YZ -0.00736 0.03448 -0.03376 0.07520 0.06840 61 5 C 1S -0.15419 -0.29765 -0.15027 -0.26764 -0.04992 62 2S 1.08247 1.85287 0.85783 1.52948 0.18188 63 2PX 0.09434 0.00878 -0.16059 -0.03696 -0.17080 64 2PY 0.06785 -0.04938 -0.06608 -0.14315 -0.07329 65 2PZ 0.00089 -0.01149 0.00393 -0.01664 0.01552 66 3S 0.22221 0.87011 0.68234 1.81987 0.47889 67 3PX -0.00215 0.00410 0.24116 -0.06697 0.25747 68 3PY -0.02892 0.03254 0.14492 0.44821 0.17135 69 3PZ 0.01188 0.00615 0.02046 0.08182 -0.02369 70 4XX -0.52873 -1.15417 -0.59328 -1.26205 -0.25502 71 4YY -0.60112 -1.15800 -0.61177 -1.03246 -0.19079 72 4ZZ -0.59602 -1.15502 -0.55096 -1.00193 -0.15757 73 4XY 0.04332 -0.03136 -0.15121 -0.00859 -0.14819 74 4XZ -0.00964 0.00202 -0.02214 0.02883 -0.01503 75 4YZ 0.00279 -0.00713 0.03448 -0.01931 -0.00297 76 6 C 1S -0.27968 -0.13917 0.17568 0.08568 0.24334 77 2S 1.84369 0.90965 -0.92847 -0.44101 -1.43548 78 2PX -0.00390 -0.10347 -0.15546 -0.14677 -0.11660 79 2PY 0.04559 -0.14527 -0.06796 -0.10165 0.06249 80 2PZ 0.00596 -0.00226 0.00576 0.00666 0.03072 81 3S 0.62391 0.41003 -0.88275 -0.77991 -1.70166 82 3PX 0.03366 -0.00603 0.25720 0.25142 0.31451 83 3PY -0.02299 0.16200 0.04601 0.03369 -0.16258 84 3PZ -0.00460 0.00352 -0.04077 -0.03650 -0.05842 85 4XX -1.12520 -0.42546 0.75006 0.44638 1.00287 86 4YY -0.99240 -0.60415 0.59752 0.35781 1.16257 87 4ZZ -1.08035 -0.55313 0.67202 0.29693 0.90424 88 4XY 0.00399 0.05636 0.08100 0.12157 0.10933 89 4XZ 0.00990 0.00127 -0.00351 -0.01645 0.01258 90 4YZ 0.02034 -0.02240 -0.02346 -0.01156 0.02998 91 7 H 1S 0.12892 -0.05295 -0.06411 -0.03156 0.06773 92 2S -0.24049 0.07148 0.06750 0.04228 -0.14238 93 8 H 1S 0.07921 -0.12059 0.07731 0.08245 -0.02683 94 2S -0.12284 0.22125 -0.09180 -0.12075 0.00690 95 9 H 1S 0.02286 -0.02418 0.08232 -0.04596 -0.02847 96 2S -0.15970 0.08196 -0.26730 0.14745 0.26724 97 10 H 1S 0.06571 0.01925 0.09785 0.00337 0.02179 98 2S -0.09986 -0.17776 -0.32742 0.21304 -0.29338 99 11 H 1S 0.07921 0.12059 0.07731 0.08245 0.02683 100 2S -0.12284 -0.22125 -0.09180 -0.12075 -0.00690 101 12 H 1S 0.12892 0.05295 -0.06412 -0.03156 -0.06773 102 2S -0.24049 -0.07148 0.06750 0.04228 0.14238 103 13 H 1S 0.02286 0.02418 0.08232 -0.04596 0.02847 104 2S -0.15970 -0.08196 -0.26730 0.14745 -0.26724 105 14 H 1S 0.06571 -0.01925 0.09785 0.00337 -0.02179 106 2S -0.09986 0.17776 -0.32742 0.21304 0.29338 106 V Eigenvalues -- 4.60238 1 1 C 1S -0.20181 2 2S 1.09522 3 2PX 0.15665 4 2PY 0.02335 5 2PZ 0.01229 6 3S 2.07963 7 3PX -0.55726 8 3PY -0.36109 9 3PZ -0.08321 10 4XX -0.86513 11 4YY -1.01228 12 4ZZ -0.71546 13 4XY 0.14874 14 4XZ 0.00524 15 4YZ -0.04615 16 2 C 1S 0.16087 17 2S -0.92105 18 2PX 0.09240 19 2PY -0.11557 20 2PZ -0.00895 21 3S -1.89155 22 3PX 0.06215 23 3PY 0.49188 24 3PZ 0.07188 25 4XX 0.91508 26 4YY 0.65581 27 4ZZ 0.57206 28 4XY -0.01870 29 4XZ 0.06605 30 4YZ -0.00213 31 3 C 1S -0.24733 32 2S 1.28140 33 2PX -0.05882 34 2PY 0.01891 35 2PZ -0.04636 36 3S 2.45895 37 3PX 0.23186 38 3PY -0.19069 39 3PZ 0.16298 40 4XX -0.99268 41 4YY -1.08154 42 4ZZ -0.87880 43 4XY -0.08125 44 4XZ -0.01539 45 4YZ 0.03352 46 4 C 1S 0.24733 47 2S -1.28140 48 2PX 0.05882 49 2PY 0.01891 50 2PZ -0.04636 51 3S -2.45895 52 3PX -0.23186 53 3PY -0.19069 54 3PZ 0.16298 55 4XX 0.99268 56 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0.00724 43 4XY 0.01052 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70623 49 2PY 0.69364 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33244 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01052 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74276 64 2PY 0.73833 65 2PZ 0.56639 66 3S 0.53292 67 3PX 0.18348 68 3PY 0.23509 69 3PZ 0.41581 70 4XX 0.00014 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00951 74 4XZ 0.00646 75 4YZ 0.00195 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75978 79 2PY 0.73305 80 2PZ 0.57774 81 3S 0.50232 82 3PX 0.20187 83 3PY 0.20063 84 3PZ 0.43059 85 4XX 0.01006 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53225 94 2S 0.34174 95 9 H 1S 0.53050 96 2S 0.32998 97 10 H 1S 0.52574 98 2S 0.32475 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826545 0.665107 -0.035444 -0.027368 -0.032212 0.435988 2 C 0.665107 4.934266 0.371961 -0.028053 -0.039858 -0.032212 3 C -0.035444 0.371961 5.031048 0.372968 -0.028053 -0.027368 4 C -0.027368 -0.028053 0.372968 5.031047 0.371961 -0.035444 5 C -0.032212 -0.039858 -0.028053 0.371961 4.934266 0.665107 6 C 0.435988 -0.032212 -0.027368 -0.035444 0.665107 4.826545 7 H 0.361584 -0.050020 0.006481 -0.000093 0.005827 -0.047881 8 H -0.035831 0.361438 -0.051525 0.003777 0.000278 0.005067 9 H 0.003143 -0.029601 0.364901 -0.032913 0.003800 0.000777 10 H 0.003810 0.001473 -0.036901 0.359875 -0.041263 -0.007372 11 H 0.005067 0.000278 0.003777 -0.051525 0.361438 -0.035831 12 H -0.047881 0.005827 -0.000093 0.006481 -0.050020 0.361584 13 H 0.000777 0.003800 -0.032913 0.364901 -0.029601 0.003143 14 H -0.007372 -0.041263 0.359875 -0.036900 0.001473 0.003810 7 8 9 10 11 12 1 C 0.361584 -0.035831 0.003143 0.003810 0.005067 -0.047881 2 C -0.050020 0.361438 -0.029601 0.001473 0.000278 0.005827 3 C 0.006481 -0.051525 0.364901 -0.036901 0.003777 -0.000093 4 C -0.000093 0.003777 -0.032913 0.359875 -0.051525 0.006481 5 C 0.005827 0.000278 0.003800 -0.041263 0.361438 -0.050020 6 C -0.047881 0.005067 0.000777 -0.007372 -0.035831 0.361584 7 H 0.614976 -0.008024 -0.000148 0.000007 -0.000167 -0.005101 8 H -0.008024 0.600685 -0.004163 0.000036 0.000013 -0.000167 9 H -0.000148 -0.004163 0.599611 -0.006973 -0.000140 0.000009 10 H 0.000007 0.000036 -0.006973 0.606477 0.002544 -0.000178 11 H -0.000167 0.000013 -0.000140 0.002544 0.600685 -0.008024 12 H -0.005101 -0.000167 0.000009 -0.000178 -0.008024 0.614976 13 H 0.000009 -0.000140 -0.000085 -0.037737 -0.004163 -0.000148 14 H -0.000178 0.002544 -0.037737 0.006698 0.000036 0.000007 13 14 1 C 0.000777 -0.007372 2 C 0.003800 -0.041263 3 C -0.032913 0.359875 4 C 0.364901 -0.036900 5 C -0.029601 0.001473 6 C 0.003143 0.003810 7 H 0.000009 -0.000178 8 H -0.000140 0.002544 9 H -0.000085 -0.037737 10 H -0.037737 0.006698 11 H -0.004163 0.000036 12 H -0.000148 0.000007 13 H 0.599611 -0.006973 14 H -0.006973 0.606477 Mulliken charges: 1 1 C -0.115914 2 C -0.123142 3 C -0.298713 4 C -0.298713 5 C -0.123142 6 C -0.115914 7 H 0.122731 8 H 0.126014 9 H 0.139519 10 H 0.149506 11 H 0.126014 12 H 0.122731 13 H 0.139519 14 H 0.149506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006817 2 C 0.002872 3 C -0.009689 4 C -0.009689 5 C 0.002872 6 C 0.006817 Electronic spatial extent (au): = 508.2308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3773 Y= 0.0000 Z= 0.0000 Tot= 0.3773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5694 ZZ= -38.5576 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2192 ZZ= -2.7690 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8054 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2166 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6583 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8726 YYYY= -295.4328 ZZZZ= -60.8405 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1381 ZZZX= 0.0000 ZZZY= -1.8242 XXYY= -102.0962 XXZZ= -65.2254 YYZZ= -67.0430 XXYZ= 3.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185621815941D+02 E-N=-9.769138422450D+02 KE= 2.310703226951D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184916 15.882062 2 O -10.184713 15.887378 3 O -10.181284 15.879026 4 O -10.181279 15.879185 5 O -10.178745 15.878828 6 O -10.178429 15.886178 7 O -0.830319 1.419620 8 O -0.734814 1.480514 9 O -0.734330 1.570690 10 O -0.612567 1.422406 11 O -0.582382 1.404174 12 O -0.500404 0.933233 13 O -0.482865 1.204749 14 O -0.437422 1.017538 15 O -0.414265 1.375226 16 O -0.409566 1.201239 17 O -0.385826 1.195935 18 O -0.364724 1.090281 19 O -0.328121 1.372520 20 O -0.313197 1.333350 21 O -0.299440 1.035204 22 O -0.205550 1.185825 23 V -0.017101 1.275062 24 V 0.087408 1.264914 25 V 0.097604 0.948651 26 V 0.139803 0.930390 27 V 0.141222 1.058661 28 V 0.153445 0.988509 29 V 0.168552 1.270634 30 V 0.173902 1.208398 31 V 0.194520 1.184208 32 V 0.212139 1.077879 33 V 0.234535 1.426826 34 V 0.256356 1.641072 35 V 0.269884 1.467366 36 V 0.342139 1.413676 37 V 0.408851 1.816694 38 V 0.482324 1.628390 39 V 0.487834 1.517303 40 V 0.530991 1.953160 41 V 0.552188 1.763321 42 V 0.582314 1.938908 43 V 0.586176 2.105702 44 V 0.601579 2.225895 45 V 0.608769 2.045115 46 V 0.637397 2.140985 47 V 0.643068 2.561715 48 V 0.648317 1.998534 49 V 0.661966 2.268997 50 V 0.724573 2.229188 51 V 0.734607 2.176053 52 V 0.765696 2.541371 53 V 0.833976 2.578577 54 V 0.850202 2.672151 55 V 0.851667 2.756146 56 V 0.865275 2.638251 57 V 0.876670 2.647999 58 V 0.909491 2.725723 59 V 0.912473 2.524982 60 V 0.943365 2.608227 61 V 0.952772 2.654440 62 V 0.964977 2.506099 63 V 1.063275 2.192606 64 V 1.066502 2.232183 65 V 1.086482 2.134117 66 V 1.166668 2.259575 67 V 1.250779 2.326017 68 V 1.345313 2.443614 69 V 1.385986 2.442108 70 V 1.411024 2.481397 71 V 1.508597 2.637373 72 V 1.517442 2.712572 73 V 1.578894 2.733935 74 V 1.598581 2.740707 75 V 1.703608 2.741600 76 V 1.727609 3.076579 77 V 1.852895 3.098524 78 V 1.860968 3.120602 79 V 1.902164 3.181865 80 V 1.933508 3.448052 81 V 1.943637 3.337642 82 V 2.007148 3.402239 83 V 2.036401 3.319289 84 V 2.054939 3.426404 85 V 2.181466 3.483739 86 V 2.187756 3.600137 87 V 2.226562 3.577778 88 V 2.238290 3.487746 89 V 2.327925 3.649398 90 V 2.383386 3.765051 91 V 2.389462 3.743271 92 V 2.520285 3.898851 93 V 2.530276 4.099431 94 V 2.559958 3.895620 95 V 2.609110 4.084990 96 V 2.679340 4.302243 97 V 2.691869 4.552005 98 V 2.744502 4.443273 99 V 2.945927 4.824688 100 V 3.174837 4.902288 101 V 4.099230 10.157286 102 V 4.160961 10.201527 103 V 4.172074 10.226347 104 V 4.373328 10.217992 105 V 4.386608 10.231074 106 V 4.602375 10.324092 Total kinetic energy from orbitals= 2.310703226951D+02 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 -0.000004627 0.000007467 -0.000003524 2 6 0.000002456 -0.000001986 -0.000011227 3 6 0.000002089 -0.000006431 0.000011462 4 6 0.000002090 0.000006337 -0.000011526 5 6 0.000002460 0.000001992 0.000011255 6 6 -0.000004625 -0.000007468 0.000003529 7 1 0.000001409 -0.000002407 0.000000262 8 1 -0.000001951 0.000000746 -0.000002206 9 1 -0.000000592 -0.000004133 0.000000142 10 1 0.000001208 -0.000001522 -0.000002351 11 1 -0.000001950 -0.000000748 0.000002202 12 1 0.000001409 0.000002407 -0.000000264 13 1 -0.000000587 0.000004138 -0.000000110 14 1 0.000001212 0.000001608 0.000002358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011526 RMS 0.000004615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006963 RMS 0.000002372 Search for a local minimum. Step number 1 out of a maximum of 81 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 --- 0.00564 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02323 0.03783 0.04062 0.05443 Eigenvalues --- 0.05897 0.09164 0.09277 0.09403 0.12010 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20495 Eigenvalues --- 0.20729 0.21999 0.27679 0.30025 0.30480 Eigenvalues --- 0.33282 0.33282 0.34088 0.34088 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35102 0.53424 Eigenvalues --- 0.55306 RFO step: Lambda=-1.70596677D-08 EMin= 5.63787525D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018466 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53852 0.00000 0.00000 0.00000 0.00000 2.53852 R2 2.77266 0.00000 0.00000 -0.00002 -0.00002 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85780 0.00000 0.00000 0.00001 0.00001 2.85781 R5 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R6 2.90948 0.00001 0.00000 0.00004 0.00004 2.90952 R7 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R8 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R9 2.85780 0.00000 0.00000 0.00001 0.00001 2.85781 R10 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R11 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R12 2.53852 0.00000 0.00000 0.00000 0.00000 2.53852 R13 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10686 0.00000 0.00000 0.00002 0.00002 2.10688 A2 2.10713 0.00000 0.00000 -0.00002 -0.00002 2.10711 A3 2.06901 0.00000 0.00000 0.00001 0.00001 2.06902 A4 2.10140 0.00000 0.00000 0.00006 0.00006 2.10146 A5 2.10853 0.00000 0.00000 -0.00004 -0.00004 2.10849 A6 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 A7 1.95302 0.00000 0.00000 0.00008 0.00008 1.95311 A8 1.93495 0.00000 0.00000 -0.00002 -0.00002 1.93493 A9 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A10 1.91891 0.00000 0.00000 0.00003 0.00003 1.91893 A11 1.91174 0.00000 0.00000 -0.00004 -0.00004 1.91169 A12 1.84956 0.00000 0.00000 -0.00002 -0.00002 1.84954 A13 1.95302 0.00000 0.00000 0.00008 0.00008 1.95311 A14 1.91173 0.00000 0.00000 -0.00004 -0.00004 1.91169 A15 1.91891 0.00000 0.00000 0.00003 0.00003 1.91893 A16 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A17 1.93495 0.00000 0.00000 -0.00002 -0.00002 1.93493 A18 1.84956 0.00000 0.00000 -0.00002 -0.00002 1.84954 A19 2.10140 0.00000 0.00000 0.00006 0.00006 2.10146 A20 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 A21 2.10853 0.00000 0.00000 -0.00004 -0.00004 2.10849 A22 2.10686 0.00000 0.00000 0.00002 0.00002 2.10688 A23 2.06901 0.00000 0.00000 0.00001 0.00001 2.06902 A24 2.10713 0.00000 0.00000 -0.00002 -0.00002 2.10711 D1 -0.03378 0.00000 0.00000 0.00002 0.00002 -0.03375 D2 -3.10500 0.00000 0.00000 -0.00010 -0.00010 -3.10510 D3 3.08723 0.00000 0.00000 0.00011 0.00011 3.08734 D4 0.01601 0.00000 0.00000 -0.00002 -0.00002 0.01599 D5 -0.24093 0.00000 0.00000 0.00014 0.00014 -0.24080 D6 2.92081 0.00000 0.00000 0.00006 0.00006 2.92086 D7 2.92081 0.00000 0.00000 0.00006 0.00006 2.92086 D8 -0.20064 0.00000 0.00000 -0.00003 -0.00003 -0.20067 D9 0.52541 0.00000 0.00000 -0.00032 -0.00032 0.52510 D10 2.67460 0.00000 0.00000 -0.00024 -0.00024 2.67436 D11 -1.58504 0.00000 0.00000 -0.00029 -0.00029 -1.58534 D12 -2.68506 0.00000 0.00000 -0.00020 -0.00020 -2.68526 D13 -0.53587 0.00000 0.00000 -0.00012 -0.00012 -0.53599 D14 1.48767 0.00000 0.00000 -0.00017 -0.00017 1.48750 D15 -0.73728 0.00001 0.00000 0.00045 0.00045 -0.73683 D16 1.36199 0.00000 0.00000 0.00044 0.00044 1.36243 D17 -2.89552 0.00000 0.00000 0.00041 0.00041 -2.89511 D18 -2.89552 0.00000 0.00000 0.00041 0.00041 -2.89511 D19 -0.79625 0.00000 0.00000 0.00039 0.00039 -0.79586 D20 1.22943 0.00000 0.00000 0.00036 0.00036 1.22979 D21 1.36199 0.00000 0.00000 0.00044 0.00044 1.36243 D22 -2.82193 0.00000 0.00000 0.00043 0.00043 -2.82150 D23 -0.79625 0.00000 0.00000 0.00039 0.00039 -0.79586 D24 0.52541 0.00000 0.00000 -0.00032 -0.00032 0.52510 D25 -2.68506 0.00000 0.00000 -0.00020 -0.00020 -2.68525 D26 -1.58504 0.00000 0.00000 -0.00029 -0.00029 -1.58534 D27 1.48767 0.00000 0.00000 -0.00017 -0.00017 1.48750 D28 2.67460 0.00000 0.00000 -0.00024 -0.00024 2.67436 D29 -0.53587 0.00000 0.00000 -0.00012 -0.00012 -0.53599 D30 -0.03378 0.00000 0.00000 0.00002 0.00002 -0.03375 D31 3.08723 0.00000 0.00000 0.00011 0.00011 3.08734 D32 -3.10500 0.00000 0.00000 -0.00010 -0.00010 -3.10510 D33 0.01601 0.00000 0.00000 -0.00002 -0.00002 0.01599 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-8.531772D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5396 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1036 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7143 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7298 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4015 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.8097 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.669 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9001 -DE/DX = 0.0 ! ! A8 A(2,3,9) 110.8646 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.4322 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.9452 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.5344 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9721 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9001 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5343 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.9452 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.4322 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8646 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9722 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.4015 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.669 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.8097 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7143 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.5457 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7298 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9352 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -177.9034 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.8852 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -13.8045 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 167.3498 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 167.3498 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -11.4959 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 30.104 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 153.2433 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -90.8163 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -153.8425 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -30.7032 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 85.2372 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -42.243 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 78.0362 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -165.901 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -165.901 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) -45.6218 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 70.441 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 78.0362 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -161.6846 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) -45.6218 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 30.104 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -153.8425 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -90.8163 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 85.2372 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 153.2433 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -30.7032 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9352 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 176.8852 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -177.9034 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681056 0.201238 -0.008916 2 6 0 1.827577 -0.497635 -0.048804 3 6 0 3.136462 0.195996 -0.353267 4 6 0 3.136462 1.658820 0.126949 5 6 0 1.827577 2.352451 -0.177514 6 6 0 0.681056 1.653578 -0.217402 7 1 0 -0.269668 -0.299686 0.159672 8 1 0 1.825585 -1.578808 0.071858 9 1 0 3.978399 -0.344725 0.094805 10 1 0 3.301999 1.689156 1.217685 11 1 0 1.825585 3.433624 -0.298176 12 1 0 -0.269668 2.154502 -0.385990 13 1 0 3.978399 2.199541 -0.321123 14 1 0 3.301999 0.165659 -1.444003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343326 0.000000 3 C 2.479440 1.512284 0.000000 4 C 2.858675 2.528709 1.539630 0.000000 5 C 2.443492 2.852991 2.528709 1.512284 0.000000 6 C 1.467228 2.443492 2.858675 2.479440 1.343326 7 H 1.087760 2.116857 3.480018 3.929191 3.397935 8 H 2.117790 1.087887 2.247011 3.493375 3.939161 9 H 3.343846 2.161028 1.096360 2.173496 3.460484 10 H 3.253889 2.925743 2.173665 1.103643 2.135524 11 H 3.441212 3.939161 3.493375 2.247011 1.087887 12 H 2.204836 3.397935 3.929191 3.480018 2.116857 13 H 3.868224 3.460484 2.173496 1.096360 2.161028 14 H 2.988324 2.135523 1.103643 2.173666 2.925743 6 7 8 9 10 6 C 0.000000 7 H 2.204836 0.000000 8 H 3.441212 2.456410 0.000000 9 H 3.868224 4.248801 2.481551 0.000000 10 H 2.988324 4.222758 3.764612 2.419721 0.000000 11 H 2.117790 4.305498 5.026072 4.366344 2.742408 12 H 1.087760 2.514117 4.305498 4.952108 3.942731 13 H 3.343846 4.952108 4.366344 2.578039 1.756684 14 H 3.253889 3.942731 2.742407 1.756684 3.066859 11 12 13 14 11 H 0.000000 12 H 2.456410 0.000000 13 H 2.481551 4.248801 0.000000 14 H 3.764613 4.222759 2.419722 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260165 0.726172 0.104243 2 6 0 0.113643 1.425043 0.064355 3 6 0 -1.195241 0.731410 -0.240108 4 6 0 -1.195239 -0.731414 0.240108 5 6 0 0.113647 -1.425043 -0.064355 6 6 0 1.260167 -0.726168 -0.104243 7 1 0 2.210888 1.227097 0.272831 8 1 0 0.115634 2.506216 0.185017 9 1 0 -2.037179 1.272130 0.207964 10 1 0 -1.360776 -0.761750 1.330844 11 1 0 0.115640 -2.506216 -0.185017 12 1 0 2.210892 -1.227091 -0.272831 13 1 0 -2.037175 -1.272136 -0.207964 14 1 0 -1.360778 0.761747 -1.330844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547973 5.0412210 2.6741117 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C6H8|ST3515|25-Jan -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral= grid=ultrafine pop=full||Title Card Required||0,1|C,0.68105618,0.20123 839,-0.00891551|C,1.82757718,-0.49763461,-0.04880351|C,3.13646218,0.19 599639,-0.35326651|C,3.13646218,1.65882039,0.12694949|C,1.82757718,2.3 5245139,-0.17751351|C,0.68105618,1.65357839,-0.21740151|H,-0.26966782, -0.29968561,0.15967249|H,1.82558518,-1.57880761,0.07185849|H,3.9783991 8,-0.34472461,0.09480549|H,3.30199918,1.68915639,1.21768549|H,1.825585 18,3.43362439,-0.29817551|H,-0.26966782,2.15450239,-0.38598951|H,3.978 39918,2.19954139,-0.32112251|H,3.30199918,0.16565939,-1.44400251||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=3.485e-009|RMSF=4. 615e-006|Dipole=0.1484546,0.,0.|Quadrupole=1.1522359,0.9064462,-2.0586 822,-0.0000003,0.,-0.2982957|PG=C01 [X(C6H8)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 12:16:13 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Cyclohexadiene B3LYP MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.68105618,0.20123839,-0.00891551 C,0,1.82757718,-0.49763461,-0.04880351 C,0,3.13646218,0.19599639,-0.35326651 C,0,3.13646218,1.65882039,0.12694949 C,0,1.82757718,2.35245139,-0.17751351 C,0,0.68105618,1.65357839,-0.21740151 H,0,-0.26966782,-0.29968561,0.15967249 H,0,1.82558518,-1.57880761,0.07185849 H,0,3.97839918,-0.34472461,0.09480549 H,0,3.30199918,1.68915639,1.21768549 H,0,1.82558518,3.43362439,-0.29817551 H,0,-0.26966782,2.15450239,-0.38598951 H,0,3.97839918,2.19954139,-0.32112251 H,0,3.30199918,0.16565939,-1.44400251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5396 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0879 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7143 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7298 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.5457 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4015 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.8097 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.669 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.9001 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 110.8646 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 108.4322 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.9452 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.5344 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 105.9721 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9001 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5343 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.9452 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.4322 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.8646 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.9722 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.4015 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.669 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.8097 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7143 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.5457 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.7298 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.9352 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -177.9034 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.8852 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.917 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -13.8045 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 167.3498 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 167.3498 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -11.4959 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 30.104 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 153.2433 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -90.8163 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -153.8425 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -30.7032 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 85.2372 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -42.243 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 78.0362 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,13) -165.901 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -165.901 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) -45.6218 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 70.441 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 78.0362 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -161.6846 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,13) -45.6218 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 30.104 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -153.8425 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -90.8163 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 85.2372 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 153.2433 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) -30.7032 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.9352 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 176.8852 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -177.9034 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.917 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 0.681056 0.201238 -0.008916 2 6 0 1.827577 -0.497635 -0.048804 3 6 0 3.136462 0.195996 -0.353267 4 6 0 3.136462 1.658820 0.126949 5 6 0 1.827577 2.352451 -0.177514 6 6 0 0.681056 1.653578 -0.217402 7 1 0 -0.269668 -0.299686 0.159672 8 1 0 1.825585 -1.578808 0.071858 9 1 0 3.978399 -0.344725 0.094805 10 1 0 3.301999 1.689156 1.217685 11 1 0 1.825585 3.433624 -0.298176 12 1 0 -0.269668 2.154502 -0.385990 13 1 0 3.978399 2.199541 -0.321123 14 1 0 3.301999 0.165659 -1.444003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343326 0.000000 3 C 2.479440 1.512284 0.000000 4 C 2.858675 2.528709 1.539630 0.000000 5 C 2.443492 2.852991 2.528709 1.512284 0.000000 6 C 1.467228 2.443492 2.858675 2.479440 1.343326 7 H 1.087760 2.116857 3.480018 3.929191 3.397935 8 H 2.117790 1.087887 2.247011 3.493375 3.939161 9 H 3.343846 2.161028 1.096360 2.173496 3.460484 10 H 3.253889 2.925743 2.173665 1.103643 2.135524 11 H 3.441212 3.939161 3.493375 2.247011 1.087887 12 H 2.204836 3.397935 3.929191 3.480018 2.116857 13 H 3.868224 3.460484 2.173496 1.096360 2.161028 14 H 2.988324 2.135523 1.103643 2.173666 2.925743 6 7 8 9 10 6 C 0.000000 7 H 2.204836 0.000000 8 H 3.441212 2.456410 0.000000 9 H 3.868224 4.248801 2.481551 0.000000 10 H 2.988324 4.222758 3.764612 2.419721 0.000000 11 H 2.117790 4.305498 5.026072 4.366344 2.742408 12 H 1.087760 2.514117 4.305498 4.952108 3.942731 13 H 3.343846 4.952108 4.366344 2.578039 1.756684 14 H 3.253889 3.942731 2.742407 1.756684 3.066859 11 12 13 14 11 H 0.000000 12 H 2.456410 0.000000 13 H 2.481551 4.248801 0.000000 14 H 3.764613 4.222759 2.419722 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260165 0.726172 0.104243 2 6 0 0.113643 1.425043 0.064355 3 6 0 -1.195241 0.731410 -0.240108 4 6 0 -1.195239 -0.731414 0.240108 5 6 0 0.113647 -1.425043 -0.064355 6 6 0 1.260167 -0.726168 -0.104243 7 1 0 2.210888 1.227097 0.272831 8 1 0 0.115634 2.506216 0.185017 9 1 0 -2.037179 1.272130 0.207964 10 1 0 -1.360776 -0.761750 1.330844 11 1 0 0.115640 -2.506216 -0.185017 12 1 0 2.210892 -1.227091 -0.272831 13 1 0 -2.037175 -1.272136 -0.207964 14 1 0 -1.360778 0.761747 -1.330844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547973 5.0412210 2.6741117 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381366968342 1.372265401673 0.196990721270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.381366968342 1.372265401673 0.196990721270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.381366968342 1.372265401673 0.196990721270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381366968342 1.372265401673 0.196990721270 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.214754598604 2.692941226870 0.121613325282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.214754598604 2.692941226870 0.121613325282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.214754598604 2.692941226870 0.121613325282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.214754598604 2.692941226870 0.121613325282 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.258677929256 1.382165464181 -0.453738362315 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.258677929256 1.382165464181 -0.453738362315 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.258677929256 1.382165464181 -0.453738362315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.258677929256 1.382165464181 -0.453738362315 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.258674425088 -1.382171276429 0.453738362315 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.258674425088 -1.382171276429 0.453738362315 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.258674425088 -1.382171276429 0.453738362315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.258674425088 -1.382171276429 0.453738362315 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.214761425933 -2.692940768297 -0.121613325282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.214761425933 -2.692940768297 -0.121613325282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.214761425933 -2.692940768297 -0.121613325282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.214761425933 -2.692940768297 -0.121613325282 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.381370447396 -1.372259450160 -0.196990721270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.381370447396 -1.372259450160 -0.196990721270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.381370447396 -1.372259450160 -0.196990721270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.381370447396 -1.372259450160 -0.196990721270 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.177973756348 2.318876852504 0.515575870561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.177973756348 2.318876852504 0.515575870561 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.218516343130 4.736062103910 0.349631459928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.218516343130 4.736062103910 0.349631459928 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.849709575685 2.403978051636 0.392995005499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.849709575685 2.403978051636 0.392995005499 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.571493947278 -1.439498404937 2.514930685594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.571493947278 -1.439498404937 2.514930685594 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.218528350320 -4.736061635794 -0.349631459928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.218528350320 -4.736061635794 -0.349631459928 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.177979635310 -2.318866346107 -0.515575870561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.177979635310 -2.318866346107 -0.515575870561 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849703480942 -2.403987897573 -0.392995005499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.849703480942 -2.403987897573 -0.392995005499 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.571497596787 1.439493689334 -2.514930685594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.571497596787 1.439493689334 -2.514930685594 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5621815941 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Cyclohexadiene B3LYP MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911865 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.14D-14 3.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18471 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73481 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43742 -0.41426 Alpha occ. eigenvalues -- -0.40957 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14122 Alpha virt. eigenvalues -- 0.15344 0.16855 0.17390 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23454 0.25636 0.26988 0.34214 0.40885 Alpha virt. eigenvalues -- 0.48232 0.48783 0.53099 0.55219 0.58231 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60877 0.63740 0.64307 Alpha virt. eigenvalues -- 0.64832 0.66197 0.72457 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85020 0.85167 0.86527 0.87667 Alpha virt. eigenvalues -- 0.90949 0.91247 0.94336 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06328 1.06650 1.08648 1.16667 1.25078 Alpha virt. eigenvalues -- 1.34531 1.38599 1.41102 1.50860 1.51744 Alpha virt. eigenvalues -- 1.57889 1.59858 1.70361 1.72761 1.85290 Alpha virt. eigenvalues -- 1.86097 1.90216 1.93351 1.94364 2.00715 Alpha virt. eigenvalues -- 2.03640 2.05494 2.18147 2.18776 2.22656 Alpha virt. eigenvalues -- 2.23829 2.32793 2.38339 2.38946 2.52028 Alpha virt. eigenvalues -- 2.53028 2.55996 2.60911 2.67934 2.69187 Alpha virt. eigenvalues -- 2.74450 2.94593 3.17484 4.09923 4.16096 Alpha virt. eigenvalues -- 4.17207 4.37333 4.38661 4.60238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18471 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00113 0.00184 0.11380 -0.10152 0.69261 2 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 3 2PX 0.00011 -0.00001 0.00022 -0.00023 -0.00009 4 2PY 0.00001 -0.00005 -0.00003 0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 7 3PX -0.00016 0.00100 -0.00165 0.00202 0.00130 8 3PY 0.00034 0.00138 0.00028 -0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 0.00003 0.00000 -0.00001 0.00004 15 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00003 16 2 C 1S 0.02273 0.02483 0.69244 -0.69401 -0.11414 17 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 18 2PX 0.00013 0.00007 -0.00007 0.00010 -0.00020 19 2PY 0.00013 -0.00001 -0.00011 0.00011 0.00021 20 2PZ 0.00001 0.00003 -0.00002 0.00005 0.00002 21 3S 0.00313 0.00423 -0.01050 0.01072 0.00524 22 3PX -0.00192 -0.00161 -0.00001 -0.00002 0.00117 23 3PY -0.00130 -0.00170 0.00188 -0.00162 -0.00154 24 3PZ -0.00036 -0.00042 0.00038 -0.00025 -0.00013 25 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00665 0.00665 0.00096 28 4XY -0.00007 -0.00012 -0.00011 0.00008 0.00001 29 4XZ -0.00003 -0.00006 0.00001 -0.00003 -0.00002 30 4YZ -0.00005 0.00004 0.00001 -0.00002 0.00001 31 3 C 1S 0.70172 0.70185 -0.02282 0.02495 0.00257 32 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 33 2PX 0.00008 0.00004 -0.00019 0.00010 -0.00006 34 2PY 0.00001 -0.00005 0.00006 0.00013 -0.00001 35 2PZ -0.00004 0.00003 0.00000 0.00012 0.00002 36 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 37 3PX -0.00104 -0.00116 0.00164 -0.00116 -0.00021 38 3PY -0.00112 0.00207 0.00003 -0.00056 -0.00004 39 3PZ 0.00020 -0.00102 -0.00014 -0.00065 -0.00015 40 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 41 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 42 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 43 4XY -0.00006 -0.00002 -0.00014 0.00010 0.00004 44 4XZ -0.00003 -0.00006 -0.00006 0.00004 0.00003 45 4YZ 0.00012 -0.00003 -0.00006 0.00002 0.00002 46 4 C 1S 0.70174 -0.70183 -0.02281 -0.02496 0.00257 47 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 48 2PX 0.00008 -0.00004 -0.00019 -0.00010 -0.00006 49 2PY -0.00001 -0.00005 -0.00006 0.00013 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0.01572 0.02762 0.00176 62 2S -0.28236 -0.01465 0.04581 0.24784 0.31040 63 2PX 0.17401 0.01559 0.03467 0.00104 -0.13023 64 2PY -0.02881 -0.05926 -0.12437 0.01168 0.03150 65 2PZ -0.00237 -0.02304 0.02263 0.00998 0.03579 66 3S 0.68446 0.16802 -1.61028 -0.90581 -0.48842 67 3PX -0.41510 -0.17258 0.08016 0.49700 0.31780 68 3PY 0.38049 -0.22943 -1.53329 -0.63701 -0.52019 69 3PZ 0.11437 0.23665 -0.28818 -0.13180 -0.12216 70 4XX 0.13972 -0.22904 -0.08513 -0.21006 -0.29271 71 4YY 0.00483 0.29114 0.34315 0.01704 0.26213 72 4ZZ -0.13061 -0.07893 -0.24583 0.25320 0.05285 73 4XY -0.31458 0.04177 -0.23080 -0.09709 0.29189 74 4XZ -0.06403 -0.21676 0.10321 -0.07582 0.17915 75 4YZ 0.00632 0.27103 -0.10009 0.01034 -0.11764 76 6 C 1S 0.00389 -0.01495 -0.02202 0.01171 0.00583 77 2S -0.15082 0.02179 -0.16908 0.33544 -0.16821 78 2PX -0.05289 0.02967 -0.10095 -0.19348 0.07646 79 2PY -0.15608 -0.04082 -0.10319 -0.01165 -0.19327 80 2PZ -0.00053 0.02145 0.01036 0.04145 -0.04721 81 3S 0.03725 0.34406 2.38725 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-0.22196 -0.14254 0.25762 -0.12153 -0.15165 75 4YZ 0.08658 0.15944 -0.35435 0.09937 -0.29893 76 6 C 1S 0.01265 -0.01245 0.00366 -0.00128 -0.03139 77 2S -0.10327 -0.05605 0.04871 -0.28222 -0.54312 78 2PX -0.06701 0.02847 -0.08530 0.10418 0.25659 79 2PY -0.10634 0.08187 0.06828 -0.13923 0.06669 80 2PZ 0.00959 0.01978 0.01142 -0.00498 0.02650 81 3S -0.27617 -0.44263 0.81014 0.33536 1.71699 82 3PX -0.05793 -0.02092 -0.75680 -0.09478 -1.10267 83 3PY 0.26342 -0.08942 -0.01963 0.12006 0.63342 84 3PZ 0.08338 -0.00214 0.09810 0.03799 0.26512 85 4XX -0.34267 0.14700 -0.20013 -0.06955 0.15794 86 4YY 0.19762 -0.11723 0.00164 0.21721 -0.00401 87 4ZZ 0.13935 -0.11557 0.23231 -0.15322 -0.22308 88 4XY 0.20752 0.45413 0.12179 -0.22613 0.12788 89 4XZ -0.01453 0.08791 -0.00178 0.04704 -0.30361 90 4YZ 0.17367 0.18915 -0.00869 0.25111 -0.09974 91 7 H 1S 0.31964 0.20519 -0.25305 -0.13717 -0.02270 92 2S 0.02115 -0.01969 -0.10150 0.05705 -0.33872 93 8 H 1S 0.20262 0.04604 -0.27035 0.12285 0.01470 94 2S 0.05319 0.17888 0.24321 0.01785 0.04339 95 9 H 1S -0.04783 -0.13000 -0.08790 -0.10633 -0.15939 96 2S -0.12785 -0.17391 0.00657 -0.03247 -0.01739 97 10 H 1S 0.28533 0.12114 -0.39642 -0.21173 -0.12381 98 2S 0.13251 0.18261 -0.08715 0.00619 -0.07151 99 11 H 1S 0.20262 0.04604 0.27035 0.12285 -0.01470 100 2S 0.05319 0.17888 -0.24321 0.01785 -0.04339 101 12 H 1S 0.31965 0.20519 0.25305 -0.13717 0.02270 102 2S 0.02115 -0.01969 0.10150 0.05705 0.33872 103 13 H 1S -0.04782 -0.13000 0.08790 -0.10633 0.15939 104 2S -0.12785 -0.17391 -0.00656 -0.03247 0.01739 105 14 H 1S 0.28533 0.12114 0.39642 -0.21173 0.12381 106 2S 0.13251 0.18261 0.08715 0.00619 0.07151 86 87 88 89 90 V V V V V Eigenvalues -- 2.18776 2.22656 2.23829 2.32793 2.38339 1 1 C 1S 0.01670 -0.00046 0.01176 0.01771 0.00623 2 2S 0.31306 -0.23351 0.16411 0.10434 0.04360 3 2PX 0.01354 0.12110 -0.00812 -0.06684 -0.12713 4 2PY -0.19875 0.03174 -0.11832 0.09848 0.13025 5 2PZ -0.05011 0.01289 0.00666 -0.07976 -0.02842 6 3S -0.51306 0.66744 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4YZ -0.00736 -0.03448 -0.03376 0.07520 -0.06840 46 4 C 1S -0.09175 -0.10198 -0.27311 0.21539 -0.24993 47 2S 0.56236 0.45012 1.48987 -1.14852 1.36341 48 2PX 0.04826 0.04790 -0.01424 0.08875 -0.02109 49 2PY 0.00806 -0.06554 0.01957 -0.02435 -0.06180 50 2PZ -0.00276 -0.02215 -0.01155 -0.00910 0.02087 51 3S 0.30086 0.59270 1.05843 -1.36824 1.65940 52 3PX -0.09431 -0.02873 -0.00745 -0.27265 -0.00209 53 3PY -0.08629 0.16069 -0.09276 0.05028 0.12196 54 3PZ -0.07187 0.04353 0.03894 -0.06538 -0.01086 55 4XX -0.31945 -0.24236 -1.00343 0.93026 -0.91206 56 4YY -0.30980 -0.37256 -0.91121 0.77934 -1.07314 57 4ZZ -0.35821 -0.38353 -1.05730 0.78604 -0.94059 58 4XY -0.04584 -0.07322 -0.03006 -0.10512 0.00160 59 4XZ -0.01900 -0.03496 -0.02544 -0.04739 -0.00440 60 4YZ -0.00736 0.03448 -0.03376 0.07520 0.06840 61 5 C 1S -0.15419 -0.29765 -0.15027 -0.26764 -0.04992 62 2S 1.08247 1.85287 0.85783 1.52948 0.18188 63 2PX 0.09434 0.00878 -0.16059 -0.03696 -0.17080 64 2PY 0.06785 -0.04938 -0.06608 -0.14315 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0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 92 2S -0.00025 0.00007 0.00030 0.00001 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 99 11 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 100 2S 0.00110 0.00009 0.00016 0.00000 0.00000 101 12 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 102 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00002 -0.00103 0.21637 94 2S -0.00114 -0.00583 0.11352 0.15729 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00064 0.21525 96 2S 0.00000 -0.00014 -0.00067 -0.00284 0.11367 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 0.00000 0.00003 -0.00118 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00068 0.00000 0.00000 0.00000 102 2S -0.00068 -0.00373 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00005 105 14 H 1S 0.00000 -0.00001 0.00000 0.00020 -0.00046 106 2S 0.00000 -0.00017 0.00021 0.00213 -0.00766 96 97 98 99 100 96 2S 0.15703 97 10 H 1S -0.00090 0.21337 98 2S -0.00487 0.11382 0.16547 99 11 H 1S 0.00000 0.00000 0.00021 0.21637 100 2S -0.00014 0.00020 0.00213 0.11352 0.15729 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00114 102 2S 0.00001 -0.00001 -0.00017 -0.00103 -0.00583 103 13 H 1S -0.00005 -0.00046 -0.00766 -0.00001 -0.00064 104 2S 0.00002 -0.00741 -0.02221 -0.00067 -0.00284 105 14 H 1S -0.00741 0.00000 0.00047 0.00000 0.00000 106 2S -0.02221 0.00047 0.00576 0.00000 0.00003 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16574 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 -0.00014 0.11367 0.15703 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 106 2S 0.00000 0.00001 -0.00118 -0.00487 0.11382 106 106 2S 0.16547 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73305 5 2PZ 0.57774 6 3S 0.50232 7 3PX 0.20187 8 3PY 0.20063 9 3PZ 0.43059 10 4XX 0.01006 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74276 19 2PY 0.73833 20 2PZ 0.56639 21 3S 0.53292 22 3PX 0.18348 23 3PY 0.23509 24 3PZ 0.41581 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00646 30 4YZ 0.00195 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70623 34 2PY 0.69364 35 2PZ 0.71189 36 3S 0.59795 37 3PX 0.30105 38 3PY 0.25606 39 3PZ 0.33244 40 4XX 0.00163 41 4YY -0.00285 42 4ZZ 0.00724 43 4XY 0.01052 44 4XZ 0.00561 45 4YZ 0.00492 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70623 49 2PY 0.69364 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33244 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01052 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74276 64 2PY 0.73833 65 2PZ 0.56639 66 3S 0.53292 67 3PX 0.18348 68 3PY 0.23509 69 3PZ 0.41581 70 4XX 0.00014 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00951 74 4XZ 0.00646 75 4YZ 0.00195 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75978 79 2PY 0.73305 80 2PZ 0.57774 81 3S 0.50232 82 3PX 0.20187 83 3PY 0.20063 84 3PZ 0.43059 85 4XX 0.01006 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53225 94 2S 0.34174 95 9 H 1S 0.53050 96 2S 0.32998 97 10 H 1S 0.52574 98 2S 0.32475 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826545 0.665107 -0.035444 -0.027368 -0.032212 0.435988 2 C 0.665107 4.934266 0.371961 -0.028053 -0.039858 -0.032212 3 C -0.035444 0.371961 5.031048 0.372968 -0.028053 -0.027368 4 C -0.027368 -0.028053 0.372968 5.031047 0.371961 -0.035444 5 C -0.032212 -0.039858 -0.028053 0.371961 4.934265 0.665107 6 C 0.435988 -0.032212 -0.027368 -0.035444 0.665107 4.826545 7 H 0.361584 -0.050020 0.006481 -0.000093 0.005827 -0.047881 8 H -0.035831 0.361438 -0.051525 0.003777 0.000278 0.005067 9 H 0.003143 -0.029601 0.364901 -0.032913 0.003800 0.000777 10 H 0.003810 0.001473 -0.036901 0.359875 -0.041263 -0.007372 11 H 0.005067 0.000278 0.003777 -0.051525 0.361438 -0.035831 12 H -0.047881 0.005827 -0.000093 0.006481 -0.050020 0.361584 13 H 0.000777 0.003800 -0.032913 0.364901 -0.029601 0.003143 14 H -0.007372 -0.041263 0.359875 -0.036900 0.001473 0.003810 7 8 9 10 11 12 1 C 0.361584 -0.035831 0.003143 0.003810 0.005067 -0.047881 2 C -0.050020 0.361438 -0.029601 0.001473 0.000278 0.005827 3 C 0.006481 -0.051525 0.364901 -0.036901 0.003777 -0.000093 4 C -0.000093 0.003777 -0.032913 0.359875 -0.051525 0.006481 5 C 0.005827 0.000278 0.003800 -0.041263 0.361438 -0.050020 6 C -0.047881 0.005067 0.000777 -0.007372 -0.035831 0.361584 7 H 0.614976 -0.008024 -0.000148 0.000007 -0.000167 -0.005101 8 H -0.008024 0.600685 -0.004163 0.000036 0.000013 -0.000167 9 H -0.000148 -0.004163 0.599611 -0.006973 -0.000140 0.000009 10 H 0.000007 0.000036 -0.006973 0.606477 0.002544 -0.000178 11 H -0.000167 0.000013 -0.000140 0.002544 0.600685 -0.008024 12 H -0.005101 -0.000167 0.000009 -0.000178 -0.008024 0.614976 13 H 0.000009 -0.000140 -0.000085 -0.037737 -0.004163 -0.000148 14 H -0.000178 0.002544 -0.037737 0.006698 0.000036 0.000007 13 14 1 C 0.000777 -0.007372 2 C 0.003800 -0.041263 3 C -0.032913 0.359875 4 C 0.364901 -0.036900 5 C -0.029601 0.001473 6 C 0.003143 0.003810 7 H 0.000009 -0.000178 8 H -0.000140 0.002544 9 H -0.000085 -0.037737 10 H -0.037737 0.006698 11 H -0.004163 0.000036 12 H -0.000148 0.000007 13 H 0.599611 -0.006973 14 H -0.006973 0.606477 Mulliken charges: 1 1 C -0.115913 2 C -0.123142 3 C -0.298713 4 C -0.298713 5 C -0.123142 6 C -0.115913 7 H 0.122731 8 H 0.126014 9 H 0.139519 10 H 0.149506 11 H 0.126014 12 H 0.122731 13 H 0.139519 14 H 0.149506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006817 2 C 0.002872 3 C -0.009689 4 C -0.009689 5 C 0.002872 6 C 0.006817 APT charges: 1 1 C 0.000920 2 C -0.029426 3 C 0.103932 4 C 0.103932 5 C -0.029426 6 C 0.000920 7 H 0.001356 8 H -0.002460 9 H -0.031002 10 H -0.043320 11 H -0.002460 12 H 0.001356 13 H -0.031002 14 H -0.043320 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002276 2 C -0.031886 3 C 0.029610 4 C 0.029610 5 C -0.031886 6 C 0.002276 Electronic spatial extent (au): = 508.2308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3773 Y= 0.0000 Z= 0.0000 Tot= 0.3773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5694 ZZ= -38.5576 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2192 ZZ= -2.7690 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8054 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2166 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6583 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8726 YYYY= -295.4328 ZZZZ= -60.8405 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1381 ZZZX= 0.0000 ZZZY= -1.8242 XXYY= -102.0962 XXZZ= -65.2254 YYZZ= -67.0430 XXYZ= 3.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185621815941D+02 E-N=-9.769138394355D+02 KE= 2.310703219135D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184916 15.882062 2 O -10.184713 15.887378 3 O -10.181283 15.879026 4 O -10.181279 15.879185 5 O -10.178745 15.878828 6 O -10.178429 15.886178 7 O -0.830319 1.419620 8 O -0.734814 1.480514 9 O -0.734330 1.570690 10 O -0.612567 1.422406 11 O -0.582382 1.404173 12 O -0.500404 0.933233 13 O -0.482865 1.204749 14 O -0.437422 1.017538 15 O -0.414265 1.375226 16 O -0.409566 1.201239 17 O -0.385826 1.195935 18 O -0.364724 1.090281 19 O -0.328121 1.372520 20 O -0.313197 1.333350 21 O -0.299440 1.035204 22 O -0.205550 1.185825 23 V -0.017101 1.275062 24 V 0.087408 1.264914 25 V 0.097604 0.948652 26 V 0.139803 0.930390 27 V 0.141222 1.058661 28 V 0.153445 0.988509 29 V 0.168552 1.270634 30 V 0.173902 1.208398 31 V 0.194520 1.184208 32 V 0.212139 1.077879 33 V 0.234535 1.426826 34 V 0.256356 1.641072 35 V 0.269884 1.467366 36 V 0.342139 1.413676 37 V 0.408851 1.816694 38 V 0.482324 1.628390 39 V 0.487834 1.517303 40 V 0.530991 1.953160 41 V 0.552188 1.763321 42 V 0.582314 1.938908 43 V 0.586176 2.105702 44 V 0.601579 2.225895 45 V 0.608769 2.045115 46 V 0.637397 2.140985 47 V 0.643068 2.561715 48 V 0.648317 1.998534 49 V 0.661966 2.268997 50 V 0.724573 2.229188 51 V 0.734607 2.176053 52 V 0.765696 2.541371 53 V 0.833976 2.578577 54 V 0.850202 2.672151 55 V 0.851667 2.756146 56 V 0.865275 2.638251 57 V 0.876670 2.647999 58 V 0.909491 2.725723 59 V 0.912473 2.524982 60 V 0.943365 2.608227 61 V 0.952772 2.654440 62 V 0.964977 2.506099 63 V 1.063275 2.192606 64 V 1.066502 2.232183 65 V 1.086482 2.134117 66 V 1.166668 2.259575 67 V 1.250779 2.326017 68 V 1.345313 2.443614 69 V 1.385986 2.442108 70 V 1.411024 2.481397 71 V 1.508597 2.637373 72 V 1.517442 2.712572 73 V 1.578894 2.733935 74 V 1.598581 2.740707 75 V 1.703608 2.741600 76 V 1.727609 3.076579 77 V 1.852895 3.098524 78 V 1.860968 3.120602 79 V 1.902164 3.181865 80 V 1.933508 3.448052 81 V 1.943637 3.337643 82 V 2.007148 3.402239 83 V 2.036401 3.319289 84 V 2.054939 3.426404 85 V 2.181466 3.483739 86 V 2.187756 3.600137 87 V 2.226562 3.577778 88 V 2.238290 3.487746 89 V 2.327926 3.649398 90 V 2.383386 3.765051 91 V 2.389462 3.743271 92 V 2.520285 3.898851 93 V 2.530276 4.099431 94 V 2.559958 3.895620 95 V 2.609110 4.084990 96 V 2.679340 4.302243 97 V 2.691869 4.552005 98 V 2.744502 4.443273 99 V 2.945927 4.824688 100 V 3.174837 4.902288 101 V 4.099230 10.157286 102 V 4.160961 10.201527 103 V 4.172074 10.226347 104 V 4.373328 10.217992 105 V 4.386608 10.231074 106 V 4.602376 10.324092 Total kinetic energy from orbitals= 2.310703219135D+02 Exact polarizability: 69.199 0.000 69.200 0.000 1.587 34.743 Approx polarizability: 104.989 0.000 105.297 0.000 2.451 51.104 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 --- -12.5882 -7.8660 -4.9757 -0.0003 0.0004 0.0008 Low frequencies --- 189.2981 300.9875 480.9018 Diagonal vibrational polarizability: 0.9943481 1.1420052 3.9890676 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 -- 189.2981 300.9871 480.9018 Red. masses -- 1.7772 2.2136 2.7293 Frc consts -- 0.0375 0.1182 0.3719 IR Inten -- 0.5315 0.7641 5.2731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 0.11 0.11 0.04 2 6 -0.02 -0.01 0.05 0.00 0.00 0.18 0.09 0.05 -0.05 3 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 4 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 5 6 -0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 6 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 7 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 8 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 9 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 10 1 0.29 0.28 0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 11 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 12 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 13 1 -0.07 0.00 0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 14 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3919 572.5615 674.7625 Red. masses -- 2.1597 5.4052 1.2805 Frc consts -- 0.3433 1.0440 0.3435 IR Inten -- 0.2283 0.1699 51.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 2 6 0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 3 6 -0.01 0.02 -0.01 0.19 0.06 0.03 -0.02 0.04 0.01 4 6 -0.01 -0.02 0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 5 6 0.03 0.00 0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 6 6 0.00 0.02 -0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 7 1 -0.04 -0.08 0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 8 1 0.01 -0.02 0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 9 1 0.13 0.05 0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 10 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 11 1 0.01 0.02 -0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 12 1 -0.04 0.08 -0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 13 1 0.13 -0.05 -0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 14 1 -0.31 0.07 0.04 0.18 0.07 0.03 0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2070 781.6862 858.7816 Red. masses -- 1.6613 1.4977 3.3424 Frc consts -- 0.5731 0.5392 1.4523 IR Inten -- 8.0456 0.7961 0.5489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 2 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 3 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 4 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 5 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 6 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 7 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 8 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 9 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 10 1 -0.22 -0.42 0.04 0.10 0.00 -0.01 -0.05 0.04 -0.10 11 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 12 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 13 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 14 1 0.22 -0.42 0.04 0.10 0.00 0.01 -0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.1918 971.1999 972.5665 Red. masses -- 2.2690 2.7570 1.3135 Frc consts -- 1.1767 1.5322 0.7320 IR Inten -- 5.3704 0.6523 2.1752 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 0.12 0.20 0.06 0.02 0.01 0.08 2 6 0.08 0.14 0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 3 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 4 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 5 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 6 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 7 1 0.18 -0.24 -0.08 0.04 0.38 0.05 0.07 0.12 -0.51 8 1 0.23 0.15 0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 9 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 -0.02 0.08 -0.05 10 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 0.02 -0.08 -0.01 11 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 12 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 13 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 0.02 0.08 -0.05 14 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 989.2764 1012.6282 1053.4432 Red. masses -- 1.2516 3.2645 1.9997 Frc consts -- 0.7217 1.9723 1.3075 IR Inten -- 0.0434 2.6471 1.1045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 0.17 0.09 -0.02 -0.01 -0.02 0.00 2 6 -0.01 -0.01 0.05 -0.01 -0.17 0.01 0.01 -0.01 -0.10 3 6 0.00 0.02 0.01 -0.17 0.09 0.03 -0.02 -0.01 0.18 4 6 0.00 -0.02 -0.01 0.17 0.09 0.03 -0.02 0.01 -0.18 5 6 -0.01 0.01 -0.05 0.01 -0.17 0.01 0.01 0.01 0.10 6 6 0.01 -0.02 0.08 -0.17 0.09 -0.02 -0.01 0.02 0.00 7 1 -0.07 -0.05 0.56 0.14 0.04 0.30 -0.04 -0.01 0.14 8 1 0.04 0.04 -0.39 0.00 -0.14 -0.21 0.02 -0.04 0.14 9 1 -0.01 0.03 -0.02 -0.26 0.19 -0.26 -0.28 -0.02 -0.29 10 1 0.06 -0.04 0.00 -0.09 -0.21 -0.02 0.48 0.12 -0.09 11 1 0.04 -0.04 0.39 0.00 -0.14 -0.21 0.02 0.04 -0.14 12 1 -0.07 0.05 -0.56 -0.14 0.04 0.30 -0.04 0.01 -0.14 13 1 -0.01 -0.03 0.02 0.26 0.19 -0.26 -0.28 0.02 0.29 14 1 0.06 0.04 0.00 0.09 -0.21 -0.02 0.48 -0.12 0.09 16 17 18 A A A Frequencies -- 1078.0158 1182.5516 1201.1515 Red. masses -- 1.7037 1.0322 1.1380 Frc consts -- 1.1665 0.8504 0.9673 IR Inten -- 2.0281 0.0086 4.0320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 2 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 3 6 0.06 0.13 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 4 6 0.06 -0.13 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 5 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 6 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 7 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 8 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 9 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 10 1 0.21 -0.26 0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 11 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 12 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 13 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 14 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4468 1280.8947 1369.8126 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9314 5.0356 0.5166 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 2 6 -0.04 0.03 0.01 0.03 0.02 0.03 0.05 -0.01 0.01 3 6 0.00 0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 4 6 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 5 6 0.04 0.03 0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 6 6 -0.02 -0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 7 1 0.21 -0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 8 1 -0.53 0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 9 1 0.05 0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 10 1 0.05 -0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 11 1 0.53 0.04 -0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 12 1 -0.21 -0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 13 1 -0.05 0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 14 1 -0.05 -0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.3799 1418.4967 1456.0227 Red. masses -- 1.5662 1.5849 1.6794 Frc consts -- 1.7557 1.8790 2.0976 IR Inten -- 2.7523 1.4581 0.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 2 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 3 6 0.05 0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 4 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 5 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 6 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 7 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 8 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 9 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 10 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 0.10 0.01 0.00 11 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 12 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 13 1 -0.12 0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 14 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0381 1510.5703 1659.4789 Red. masses -- 1.0805 1.1067 7.0653 Frc consts -- 1.4306 1.4879 11.4637 IR Inten -- 1.7472 2.1577 1.6134 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 3 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 4 6 -0.04 -0.03 0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 6 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 7 1 -0.01 0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 8 1 0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 9 1 -0.16 0.10 -0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 10 1 0.42 0.24 0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 11 1 -0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 12 1 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 13 1 0.16 0.10 -0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 14 1 -0.42 0.24 0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.3206 2979.9353 2991.0942 Red. masses -- 5.3621 1.0749 1.0699 Frc consts -- 9.3933 5.6237 5.6398 IR Inten -- 0.5241 14.8564 63.0564 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.01 0.00 0.01 0.00 0.05 0.02 -0.01 0.05 4 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 -0.02 -0.01 0.05 5 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.12 0.03 0.11 -0.04 0.03 0.04 -0.13 0.08 0.09 10 1 -0.07 -0.01 -0.01 -0.10 -0.01 0.69 0.09 0.01 -0.68 11 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 0.13 0.08 0.09 14 1 0.07 -0.01 -0.01 -0.10 0.01 -0.69 -0.09 0.01 -0.68 31 32 33 A A A Frequencies -- 3075.7364 3076.0670 3166.1223 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0879 6.0545 6.4003 IR Inten -- 25.3500 42.0050 0.2017 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 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 4 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 9 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 0.02 -0.01 -0.01 10 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 13 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 -0.02 -0.01 -0.01 14 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2084 3187.6943 3197.0602 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6161 IR Inten -- 7.3360 58.2511 23.5329 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 2 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 6 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 7 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 8 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 9 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 12 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 13 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03532 357.99684 674.89372 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12834 Rotational constants (GHZ): 5.05480 5.04122 2.67411 Zero-point vibrational energy 322399.5 (Joules/Mol) 77.05532 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.36 433.05 691.91 747.29 823.79 (Kelvin) 970.83 1100.96 1124.67 1235.59 1349.85 1397.34 1399.30 1423.35 1456.94 1515.67 1551.02 1701.43 1728.19 1745.88 1842.92 1970.85 1984.62 2040.90 2094.89 2156.78 2173.37 2387.62 2480.91 4287.46 4303.51 4425.29 4425.77 4555.34 4565.53 4586.38 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094538 Sum of electronic and zero-point Energies= -233.296116 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.345 Vibration 1 0.633 1.855 2.235 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.327871D-43 -43.484297 -100.126294 Total V=0 0.994441D+13 12.997579 29.928032 Vib (Bot) 0.110750D-55 -55.955656 -128.842659 Vib (Bot) 1 0.105755D+01 0.024299 0.055951 Vib (Bot) 2 0.631492D+00 -0.199632 -0.459670 Vib (Bot) 3 0.347508D+00 -0.459035 -1.056968 Vib (Bot) 4 0.310948D+00 -0.507312 -1.168130 Vib (Bot) 5 0.268121D+00 -0.571669 -1.316317 Vib (V=0) 0.335908D+01 0.526220 1.211666 Vib (V=0) 1 0.166979D+01 0.222661 0.512696 Vib (V=0) 2 0.130547D+01 0.115767 0.266563 Vib (V=0) 3 0.110890D+01 0.044893 0.103370 Vib (V=0) 4 0.108880D+01 0.036949 0.085079 Vib (V=0) 5 0.106735D+01 0.028308 0.065181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105138D+06 5.021759 11.563028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004577 0.000007471 -0.000003533 2 6 0.000002419 -0.000001952 -0.000011225 3 6 0.000002065 -0.000006437 0.000011457 4 6 0.000002065 0.000006342 -0.000011522 5 6 0.000002422 0.000001958 0.000011252 6 6 -0.000004575 -0.000007472 0.000003537 7 1 0.000001404 -0.000002409 0.000000263 8 1 -0.000001948 0.000000743 -0.000002206 9 1 -0.000000583 -0.000004137 0.000000145 10 1 0.000001213 -0.000001524 -0.000002354 11 1 -0.000001948 -0.000000744 0.000002202 12 1 0.000001404 0.000002409 -0.000000265 13 1 -0.000000578 0.000004142 -0.000000113 14 1 0.000001217 0.000001609 0.000002361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011522 RMS 0.000004610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006965 RMS 0.000002370 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 --- 0.00258 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04124 0.04525 Eigenvalues --- 0.05235 0.07531 0.08053 0.09377 0.10156 Eigenvalues --- 0.11041 0.11482 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20183 0.25970 0.27277 0.28423 Eigenvalues --- 0.31774 0.31911 0.32922 0.33643 0.33923 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56513 Eigenvalues --- 0.57608 Angle between quadratic step and forces= 61.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038487 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53852 0.00000 0.00000 -0.00001 -0.00001 2.53851 R2 2.77266 0.00000 0.00000 -0.00002 -0.00002 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R5 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R6 2.90948 0.00001 0.00000 0.00007 0.00007 2.90955 R7 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R8 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R9 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R10 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R11 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R12 2.53852 0.00000 0.00000 -0.00001 -0.00001 2.53851 R13 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10686 0.00000 0.00000 0.00003 0.00003 2.10689 A2 2.10713 0.00000 0.00000 -0.00004 -0.00004 2.10709 A3 2.06901 0.00000 0.00000 0.00002 0.00002 2.06903 A4 2.10140 0.00000 0.00000 0.00010 0.00010 2.10151 A5 2.10853 0.00000 0.00000 -0.00004 -0.00004 2.10848 A6 2.07116 0.00000 0.00000 -0.00006 -0.00006 2.07111 A7 1.95302 0.00000 0.00000 0.00014 0.00014 1.95317 A8 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A9 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A10 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91889 A11 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A12 1.84956 0.00000 0.00000 -0.00005 -0.00005 1.84951 A13 1.95302 0.00000 0.00000 0.00014 0.00014 1.95317 A14 1.91173 0.00000 0.00000 0.00000 0.00000 1.91174 A15 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91889 A16 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A17 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A18 1.84956 0.00000 0.00000 -0.00005 -0.00005 1.84951 A19 2.10140 0.00000 0.00000 0.00010 0.00010 2.10151 A20 2.07116 0.00000 0.00000 -0.00006 -0.00006 2.07111 A21 2.10853 0.00000 0.00000 -0.00004 -0.00004 2.10848 A22 2.10686 0.00000 0.00000 0.00003 0.00003 2.10689 A23 2.06901 0.00000 0.00000 0.00002 0.00002 2.06903 A24 2.10713 0.00000 0.00000 -0.00004 -0.00004 2.10709 D1 -0.03378 0.00000 0.00000 0.00001 0.00001 -0.03376 D2 -3.10500 0.00000 0.00000 -0.00005 -0.00005 -3.10504 D3 3.08723 0.00000 0.00000 0.00006 0.00006 3.08729 D4 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D5 -0.24093 0.00000 0.00000 0.00028 0.00028 -0.24065 D6 2.92081 0.00000 0.00000 0.00024 0.00024 2.92104 D7 2.92081 0.00000 0.00000 0.00024 0.00024 2.92104 D8 -0.20064 0.00000 0.00000 0.00019 0.00019 -0.20045 D9 0.52541 0.00000 0.00000 -0.00055 -0.00055 0.52487 D10 2.67460 0.00000 0.00000 -0.00050 -0.00050 2.67410 D11 -1.58504 0.00000 0.00000 -0.00061 -0.00061 -1.58566 D12 -2.68506 0.00000 0.00000 -0.00049 -0.00049 -2.68555 D13 -0.53587 0.00000 0.00000 -0.00045 -0.00045 -0.53632 D14 1.48767 0.00000 0.00000 -0.00056 -0.00056 1.48711 D15 -0.73728 0.00001 0.00000 0.00079 0.00079 -0.73649 D16 1.36199 0.00000 0.00000 0.00084 0.00084 1.36283 D17 -2.89552 0.00000 0.00000 0.00078 0.00078 -2.89474 D18 -2.89552 0.00000 0.00000 0.00078 0.00078 -2.89474 D19 -0.79625 0.00000 0.00000 0.00083 0.00083 -0.79542 D20 1.22943 0.00000 0.00000 0.00076 0.00076 1.23019 D21 1.36199 0.00000 0.00000 0.00084 0.00084 1.36283 D22 -2.82193 0.00000 0.00000 0.00090 0.00090 -2.82103 D23 -0.79625 0.00000 0.00000 0.00083 0.00083 -0.79542 D24 0.52541 0.00000 0.00000 -0.00055 -0.00055 0.52487 D25 -2.68506 0.00000 0.00000 -0.00049 -0.00049 -2.68555 D26 -1.58504 0.00000 0.00000 -0.00062 -0.00062 -1.58566 D27 1.48767 0.00000 0.00000 -0.00056 -0.00056 1.48711 D28 2.67460 0.00000 0.00000 -0.00050 -0.00050 2.67410 D29 -0.53587 0.00000 0.00000 -0.00045 -0.00045 -0.53632 D30 -0.03378 0.00000 0.00000 0.00001 0.00001 -0.03376 D31 3.08723 0.00000 0.00000 0.00006 0.00006 3.08729 D32 -3.10500 0.00000 0.00000 -0.00005 -0.00005 -3.10504 D33 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.468048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5396 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1036 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7143 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7298 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4015 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.8097 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.669 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9001 -DE/DX = 0.0 ! ! A8 A(2,3,9) 110.8646 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.4322 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.9452 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.5344 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9721 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9001 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5343 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.9452 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.4322 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8646 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9722 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.4015 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.669 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.8097 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7143 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.5457 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7298 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9352 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -177.9034 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.8852 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -13.8045 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 167.3498 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 167.3498 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -11.4959 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 30.104 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 153.2433 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -90.8163 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -153.8425 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -30.7032 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 85.2372 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -42.243 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 78.0362 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -165.901 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -165.901 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) -45.6218 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 70.441 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 78.0362 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -161.6846 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) -45.6218 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 30.104 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -153.8425 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -90.8163 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 85.2372 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 153.2433 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -30.7032 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9352 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 176.8852 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -177.9034 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 7 minutes 20.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 12:23:33 2018.