Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4308. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Min_GS_Cyclohexa diene_631G_withMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 1.26019 -0.72618 0.10418 C 1.2602 0.72615 -0.10418 C 0.11368 1.42504 -0.06432 C -1.19526 0.73149 0.23996 C -1.19527 -0.73147 -0.23995 C 0.11365 -1.42504 0.06432 H 2.21088 -1.22718 0.2727 H 2.21091 1.22713 -0.2727 H 0.11573 2.50622 -0.18494 H -1.36105 0.76203 1.33065 H -2.03712 -1.27213 0.20838 H -2.0371 1.27218 -0.20837 H -1.36107 -0.762 -1.33065 H 0.11567 -2.50622 0.18494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 estimate D2E/DX2 ! ! R2 R(1,6) 1.3433 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3433 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.5123 estimate D2E/DX2 ! ! R7 R(3,9) 1.0879 estimate D2E/DX2 ! ! R8 R(4,5) 1.5397 estimate D2E/DX2 ! ! R9 R(4,10) 1.1036 estimate D2E/DX2 ! ! R10 R(4,12) 1.0964 estimate D2E/DX2 ! ! R11 R(5,6) 1.5123 estimate D2E/DX2 ! ! R12 R(5,11) 1.0964 estimate D2E/DX2 ! ! R13 R(5,13) 1.1036 estimate D2E/DX2 ! ! R14 R(6,14) 1.0879 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.715 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.5487 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.7261 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7151 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.5487 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.7261 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4049 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.8079 estimate D2E/DX2 ! ! A9 A(4,3,9) 118.6676 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.9048 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.4323 estimate D2E/DX2 ! ! A12 A(3,4,12) 110.8646 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5316 estimate D2E/DX2 ! ! A14 A(5,4,12) 109.9452 estimate D2E/DX2 ! ! A15 A(10,4,12) 105.9697 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.9047 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.9451 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5317 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.8645 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.4324 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9697 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.4049 estimate D2E/DX2 ! ! A23 A(1,6,14) 120.8079 estimate D2E/DX2 ! ! A24 A(5,6,14) 118.6676 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 13.7963 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -167.3556 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -167.3557 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 11.4924 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.9341 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 177.9058 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -176.8887 estimate D2E/DX2 ! ! D8 D(7,1,6,14) -0.917 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.9342 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 177.906 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -176.8888 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.9169 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -30.0858 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 90.834 estimate D2E/DX2 ! ! D15 D(2,3,4,12) -153.2285 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 153.8571 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -85.223 estimate D2E/DX2 ! ! D18 D(9,3,4,12) 30.7145 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 42.2172 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 165.8784 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -78.0634 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -78.0633 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 45.5979 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 161.6561 estimate D2E/DX2 ! ! D25 D(12,4,5,6) 165.8785 estimate D2E/DX2 ! ! D26 D(12,4,5,11) -70.4603 estimate D2E/DX2 ! ! D27 D(12,4,5,13) 45.5979 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -30.0857 estimate D2E/DX2 ! ! D29 D(4,5,6,14) 153.8573 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -153.2282 estimate D2E/DX2 ! ! D31 D(11,5,6,14) 30.7148 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 90.8343 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -85.2227 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 1.260187 -0.726179 0.104182 2 6 0 1.260204 0.726150 -0.104181 3 6 0 0.113680 1.425043 -0.064321 4 6 0 -1.195256 0.731495 0.239955 5 6 0 -1.195273 -0.731468 -0.239955 6 6 0 0.113648 -1.425045 0.064320 7 1 0 2.210882 -1.227181 0.272705 8 1 0 2.210910 1.227130 -0.272705 9 1 0 0.115727 2.506220 -0.184942 10 1 0 -1.361050 0.762029 1.330653 11 1 0 -2.037123 -1.272130 0.208376 12 1 0 -2.037095 1.272177 -0.208372 13 1 0 -1.361071 -0.762001 -1.330652 14 1 0 0.115670 -2.506223 0.184939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929281 3.480006 8 H 2.204843 1.087760 2.116829 3.480005 3.929282 9 H 3.441190 2.117782 1.087887 2.246967 3.493475 10 H 3.254209 2.988479 2.135502 1.103649 2.173666 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 3.868228 3.343828 2.161008 1.096371 2.173535 13 H 2.988483 3.254214 2.926029 2.173667 1.103649 14 H 2.117782 3.441189 3.939160 3.493475 2.246967 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456332 0.000000 10 H 2.926025 4.223139 3.942838 2.742280 0.000000 11 H 2.161007 4.248730 4.952124 4.366394 2.419584 12 H 3.460500 4.952124 4.248731 2.481543 1.756669 13 H 2.135502 3.942840 4.223144 3.764950 3.066792 14 H 1.087887 2.456331 4.305507 5.026072 3.764948 11 12 13 14 11 H 0.000000 12 H 2.578212 0.000000 13 H 1.756669 2.419587 0.000000 14 H 2.481542 4.366394 2.742278 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 -1.260187 0.726179 0.104182 2 6 0 -1.260204 -0.726150 -0.104181 3 6 0 -0.113681 -1.425043 -0.064321 4 6 0 1.195256 -0.731495 0.239955 5 6 0 1.195273 0.731468 -0.239955 6 6 0 -0.113648 1.425045 0.064320 7 1 0 -2.210882 1.227181 0.272705 8 1 0 -2.210910 -1.227130 -0.272705 9 1 0 -0.115727 -2.506220 -0.184942 10 1 0 1.361050 -0.762029 1.330653 11 1 0 2.037123 1.272130 0.208376 12 1 0 2.037095 -1.272177 -0.208372 13 1 0 1.361071 0.762001 -1.330652 14 1 0 -0.115670 2.506223 0.184939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411556 2.6739996 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381409168022 1.372278943593 0.196875672167 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 -2.381409168022 1.372278943593 0.196875672167 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 -2.381409168022 1.372278943593 0.196875672167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381409168022 1.372278943593 0.196875672167 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381440709614 -1.372225215740 -0.196874354512 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 -2.381440709614 -1.372225215740 -0.196874354512 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 -2.381440709614 -1.372225215740 -0.196874354512 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381440709614 -1.372225215740 -0.196874354512 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214825127578 -2.692940157309 -0.121548982684 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 -0.214825127578 -2.692940157309 -0.121548982684 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 -0.214825127578 -2.692940157309 -0.121548982684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214825127578 -2.692940157309 -0.121548982684 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258705577640 -1.382324422788 0.453449382818 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 2.258705577640 -1.382324422788 0.453449382818 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 2.258705577640 -1.382324422788 0.453449382818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258705577640 -1.382324422788 0.453449382818 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258738140668 1.382273421282 -0.453449198999 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 2.258738140668 1.382273421282 -0.453449198999 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 2.258738140668 1.382273421282 -0.453449198999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258738140668 1.382273421282 -0.453449198999 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214763504531 2.692944370093 0.121547333468 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 -0.214763504531 2.692944370093 0.121547333468 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 -0.214763504531 2.692944370093 0.121547333468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214763504531 2.692944370093 0.121547333468 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177960871390 2.319035641356 0.515336912115 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 -4.177960871390 2.319035641356 0.515336912115 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.178014199723 -2.318940163645 -0.515337710954 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 -4.178014199723 -2.318940163645 -0.515337710954 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218691796230 -4.736069627644 -0.349490356655 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 -0.218691796230 -4.736069627644 -0.349490356655 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572011093853 -1.440026790955 2.514569480764 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 2.572011093853 -1.440026790955 2.514569480764 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849605363972 2.403977927854 0.393773362219 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 3.849605363972 2.403977927854 0.393773362219 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.849552291876 -2.404066048148 -0.393766224208 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 3.849552291876 -2.404066048148 -0.393766224208 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572051467099 1.439972754112 -2.514567955240 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 2.572051467099 1.439972754112 -2.514567955240 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.218584600836 4.736074672284 0.349483378411 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 -0.218584600836 4.736074672284 0.349483378411 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 218.5609403818 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=17066918. 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) = -233.418911872 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 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11404 -0.10117 0.69264 2 2S -0.00011 -0.00020 0.00517 -0.00468 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 0.00255 -0.00298 -0.00823 7 3PX 0.00016 0.00101 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 0.00017 0.00014 10 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00113 -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 0.00112 0.00184 0.11344 0.10184 0.69259 17 2S -0.00011 0.00020 0.00515 0.00471 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 22 3PX 0.00016 -0.00101 0.00164 0.00203 -0.00130 23 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 24 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00123 -0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69028 0.69617 -0.11409 32 2S 0.00084 0.00113 0.03434 0.03464 -0.00615 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 35 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 36 3S 0.00313 0.00423 -0.01046 -0.01076 0.00523 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 39 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00636 -0.00649 0.00087 41 4YY -0.00030 -0.00034 -0.00644 -0.00650 0.00094 42 4ZZ -0.00041 -0.00031 -0.00663 -0.00667 0.00096 43 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 44 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 45 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 46 4 C 1S 0.70169 0.70188 -0.02273 -0.02500 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 0.00279 0.00303 -0.00067 52 3PX 0.00104 0.00116 -0.00163 -0.00117 0.00021 53 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 54 3PZ -0.00020 0.00101 0.00015 -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 0.70178 -0.70180 -0.02287 0.02487 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 63 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 64 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 65 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01091 0.01836 0.00281 -0.00301 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 68 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 69 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 72 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 73 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 74 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 75 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 76 6 C 1S 0.02271 -0.02480 0.69435 -0.69212 -0.11409 77 2S 0.00084 -0.00113 0.03454 -0.03443 -0.00615 78 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 79 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 80 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 81 3S 0.00313 -0.00423 -0.01052 0.01069 0.00523 82 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 83 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 84 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 85 4XX -0.00050 0.00047 -0.00640 0.00645 0.00087 86 4YY -0.00030 0.00034 -0.00648 0.00646 0.00094 87 4ZZ -0.00041 0.00031 -0.00667 0.00663 0.00096 88 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 89 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 90 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 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 -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00110 0.00008 97 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 98 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 99 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 106 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69474 -0.09472 0.10588 -0.07316 -0.07804 2 2S -0.03505 0.18077 -0.20689 0.14546 0.15889 3 2PX -0.00018 0.05350 0.00091 0.06342 0.00987 4 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 5 2PZ 0.00005 -0.00799 0.00638 0.00081 0.01615 6 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 7 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 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 0.69478 -0.09472 0.10589 0.07315 0.07804 17 2S 0.03505 0.18077 -0.20690 -0.14545 -0.15889 18 2PX 0.00018 0.05350 0.00091 -0.06342 -0.00987 19 2PY 0.00030 0.02014 -0.03760 0.08559 0.09619 20 2PZ 0.00005 0.00799 -0.00638 0.00081 0.01615 21 3S -0.01718 0.11809 -0.15158 -0.09248 -0.11541 22 3PX -0.00370 0.00463 0.00865 0.01138 0.02713 23 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 24 3PZ -0.00070 0.00060 -0.00036 0.00231 0.00820 25 4XX -0.00624 0.00269 0.00132 -0.00646 -0.00334 26 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 27 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 28 4XY -0.00015 -0.00048 -0.00095 0.00506 -0.00048 29 4XZ -0.00001 0.00140 -0.00130 -0.00131 -0.00073 30 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 31 3 C 1S -0.10186 -0.09271 0.01520 0.12679 0.01449 32 2S -0.00550 0.17663 -0.02994 -0.24688 -0.02807 33 2PX 0.00015 -0.01119 0.10978 0.02206 0.16967 34 2PY -0.00014 0.05461 -0.01063 -0.02039 -0.00572 35 2PZ 0.00001 0.00629 0.01061 -0.00578 0.03167 36 3S 0.00799 0.11312 -0.02380 -0.19779 -0.04087 37 3PX -0.00095 0.00119 0.01982 -0.00003 0.04194 38 3PY 0.00296 0.00356 -0.00227 0.00034 -0.00748 39 3PZ 0.00020 0.00043 0.00185 -0.00085 0.00809 40 4XX 0.00065 0.00303 0.00195 -0.00255 0.00213 41 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 42 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 43 4XY 0.00005 -0.00075 0.00968 0.00131 0.00816 44 4XZ -0.00003 0.00183 0.00154 -0.00233 0.00231 45 4YZ -0.00001 0.00156 0.00077 -0.00205 0.00182 46 4 C 1S 0.00186 -0.08894 -0.11096 0.06273 -0.10245 47 2S 0.00027 0.16567 0.21506 -0.12108 0.20646 48 2PX 0.00004 -0.03693 0.02490 0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 50 2PZ -0.00001 -0.01382 -0.01052 0.00032 0.04015 51 3S -0.00313 0.13095 0.18364 -0.10491 0.20506 52 3PX 0.00096 -0.00843 0.01144 0.00690 0.00975 53 3PY -0.00038 0.00474 0.00567 0.01380 -0.03514 54 3PZ 0.00051 0.00131 -0.00140 -0.00217 0.01682 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 0.00532 61 5 C 1S -0.00186 -0.08894 -0.11096 -0.06272 0.10245 62 2S -0.00027 0.16567 0.21507 0.12106 -0.20646 63 2PX -0.00004 -0.03693 0.02489 -0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 65 2PZ -0.00001 0.01382 0.01052 0.00032 0.04015 66 3S 0.00313 0.13095 0.18364 0.10489 -0.20506 67 3PX -0.00096 -0.00843 0.01144 -0.00690 -0.00975 68 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 69 3PZ 0.00051 -0.00131 0.00140 -0.00217 0.01682 70 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 71 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 72 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 74 4XZ -0.00002 -0.00126 0.00145 -0.00135 -0.00163 75 4YZ -0.00004 -0.00109 -0.00195 0.00305 -0.00532 76 6 C 1S 0.10185 -0.09271 0.01519 -0.12679 -0.01449 77 2S 0.00550 0.17663 -0.02992 0.24689 0.02807 78 2PX -0.00015 -0.01119 0.10978 -0.02207 -0.16967 79 2PY -0.00014 -0.05461 0.01062 -0.02039 -0.00572 80 2PZ 0.00001 -0.00629 -0.01062 -0.00578 0.03167 81 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 82 3PX 0.00095 0.00119 0.01982 0.00003 -0.04194 83 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 84 3PZ 0.00020 -0.00043 -0.00185 -0.00085 0.00809 85 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 86 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 87 4ZZ -0.00087 -0.00972 0.00190 -0.01192 -0.00209 88 4XY 0.00005 0.00075 -0.00968 0.00131 0.00816 89 4XZ -0.00003 -0.00183 -0.00154 -0.00233 0.00231 90 4YZ 0.00001 0.00156 0.00077 0.00205 -0.00182 91 7 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 92 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 93 8 H 1S -0.00029 0.03726 -0.06327 -0.04174 -0.07658 94 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 95 9 H 1S 0.00006 0.03672 -0.00651 -0.07585 -0.00979 96 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 97 10 H 1S 0.00009 0.04333 0.06717 -0.03748 0.09614 98 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 99 11 H 1S -0.00007 0.04002 0.07234 0.03992 -0.09785 100 2S -0.00016 0.00579 0.01531 0.00892 -0.03809 101 12 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 102 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 103 13 H 1S -0.00009 0.04333 0.06717 0.03748 -0.09614 104 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 105 14 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 106 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 0.06298 -0.02964 0.00779 2 2S -0.11980 -0.01183 -0.13234 0.05836 -0.01357 3 2PX 0.13459 0.19485 0.08085 -0.10985 -0.15817 4 2PY 0.14376 -0.10994 -0.06823 0.02102 -0.22252 5 2PZ 0.00803 -0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 -0.01758 -0.11924 0.09696 -0.01674 7 3PX 0.05081 0.06871 0.05137 -0.02026 -0.06039 8 3PY 0.03556 -0.03500 -0.02467 0.00015 -0.08068 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 0.00103 13 4XY 0.00691 -0.00126 0.00955 -0.01039 -0.00194 14 4XZ 0.00089 0.00036 0.00405 0.00107 -0.00080 15 4YZ -0.00282 -0.00094 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80 2PZ -0.02564 -0.06616 -0.05067 0.05652 -0.01002 81 3S -0.82230 2.01855 0.16936 1.75289 -2.67876 82 3PX 0.47798 0.25281 0.20616 -0.05749 0.30184 83 3PY 0.61143 -0.79609 0.07332 -0.95333 1.36867 84 3PZ 0.04363 -0.15540 -0.04164 -0.06397 0.07610 85 4XX -0.00887 0.05809 0.09615 0.11883 -0.00033 86 4YY -0.12588 0.41861 -0.05848 0.15871 -0.24924 87 4ZZ 0.09986 -0.50393 -0.12982 -0.29092 0.33027 88 4XY -0.01951 -0.21826 -0.06034 0.08920 -0.20045 89 4XZ -0.02151 0.13948 -0.35901 -0.54787 0.06428 90 4YZ 0.17302 0.24535 0.04649 -0.05911 -0.04036 91 7 H 1S -0.06509 0.16488 0.16251 0.06036 -0.26609 92 2S 0.07628 -0.13150 0.10059 -0.14073 0.55699 93 8 H 1S -0.06510 0.16488 -0.16251 0.06036 0.26609 94 2S 0.07629 -0.13150 -0.10059 -0.14073 -0.55699 95 9 H 1S -0.01054 -0.30506 -0.00104 -0.06847 -0.13934 96 2S -0.17472 0.25778 0.03700 0.25982 0.25045 97 10 H 1S -0.40720 -0.08140 0.17960 -0.02679 0.00589 98 2S 0.02631 -0.00347 -0.11058 0.09866 -0.02328 99 11 H 1S 0.48784 0.10003 -0.13941 -0.00075 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-0.31661 0.24978 -0.17406 -0.05167 0.32931 13 4XY 0.20398 -0.44653 0.15821 0.51972 -0.64363 14 4XZ -0.11672 0.06723 -0.11406 0.02467 -0.09505 15 4YZ -0.03522 0.15388 -0.02042 -0.11120 -0.10127 16 2 C 1S 0.04302 0.02456 -0.02477 -0.00566 -0.06885 17 2S 0.17456 -0.14721 0.12654 -0.13323 0.12439 18 2PX -0.12399 -0.37526 0.23975 -0.30253 0.09641 19 2PY 0.13871 0.31755 -0.01363 0.35998 0.04083 20 2PZ -0.01317 0.00275 0.03286 0.01329 0.02556 21 3S -2.09032 -0.94230 1.05510 0.01379 2.08179 22 3PX -1.34354 -0.45165 0.44032 -0.82545 0.83757 23 3PY -0.04519 0.18409 -0.47835 1.51783 0.76030 24 3PZ -0.14127 -0.05021 0.03188 0.18301 0.17172 25 4XX -0.43869 -0.12543 0.52426 -0.62321 -0.35855 26 4YY 0.17996 -0.18102 -0.26213 0.51647 0.48603 27 4ZZ 0.31662 0.24977 -0.17406 0.05167 -0.32931 28 4XY 0.20401 0.44653 -0.15824 0.51975 -0.64361 29 4XZ -0.11672 -0.06722 0.11406 0.02468 -0.09505 30 4YZ 0.03522 0.15388 -0.02042 0.11120 0.10127 31 3 C 1S -0.05540 -0.04867 -0.01040 -0.00075 0.04235 32 2S -0.03658 0.17422 -0.02885 0.20469 -0.07118 33 2PX -0.14508 -0.26493 0.33604 -0.40732 0.19730 34 2PY 0.19885 0.19958 -0.07904 0.19572 -0.08636 35 2PZ 0.01228 0.01304 0.02647 -0.02101 0.00513 36 3S 2.47000 1.09080 -0.24735 0.62009 -1.60217 37 3PX -0.07866 -0.46491 1.06728 -1.32640 -0.20358 38 3PY 0.93128 0.43687 -0.04528 -0.01369 -0.79285 39 3PZ 0.17283 0.04091 0.09425 -0.26720 -0.12217 40 4XX 0.20734 0.69291 0.20754 0.12669 -0.60749 41 4YY 0.20387 -0.40998 -0.35480 0.05609 0.49057 42 4ZZ -0.36963 -0.37156 0.02402 -0.08759 0.19476 43 4XY -0.02915 -0.36439 0.71636 -0.67277 -0.03180 44 4XZ 0.01007 -0.02198 0.13996 -0.04594 -0.16765 45 4YZ 0.12062 -0.02325 -0.00454 -0.10218 0.02277 46 4 C 1S -0.02142 0.01296 0.04021 -0.00247 -0.04093 47 2S 0.13741 -0.05118 -0.06130 0.00528 -0.03379 48 2PX 0.10114 0.07693 0.18149 -0.12325 -0.11875 49 2PY 0.24723 0.08380 0.09268 -0.14703 -0.06040 50 2PZ -0.05278 0.02015 0.04129 0.00252 -0.03274 51 3S -0.26340 -0.13123 -0.78769 0.30383 1.33060 52 3PX 0.54946 0.08244 0.40511 -0.48232 -0.35062 53 3PY 0.71771 -0.08265 0.28725 -0.69067 -0.00568 54 3PZ -0.03618 -0.11133 0.15988 0.06733 -0.17216 55 4XX -0.56401 0.12125 -0.18337 0.33503 -0.04199 56 4YY 0.60425 -0.17987 0.07473 -0.32339 0.06791 57 4ZZ -0.13352 0.13025 0.18106 -0.00177 -0.12511 58 4XY -0.09432 -0.18077 -0.34376 0.14868 0.35470 59 4XZ -0.10000 -0.11252 -0.20294 0.08920 0.04021 60 4YZ -0.35711 -0.17955 -0.05322 0.18034 0.00546 61 5 C 1S 0.02142 0.01296 0.04021 0.00247 0.04093 62 2S -0.13741 -0.05118 -0.06130 -0.00528 0.03379 63 2PX -0.10113 0.07693 0.18149 0.12325 0.11875 64 2PY 0.24723 -0.08381 -0.09268 -0.14704 -0.06041 65 2PZ -0.05278 -0.02015 -0.04129 0.00252 -0.03274 66 3S 0.26338 -0.13124 -0.78769 -0.30383 -1.33060 67 3PX -0.54944 0.08245 0.40511 0.48230 0.35062 68 3PY 0.71772 0.08263 -0.28726 -0.69068 -0.00569 69 3PZ -0.03618 0.11134 -0.15988 0.06733 -0.17217 70 4XX 0.56401 0.12124 -0.18337 -0.33502 0.04201 71 4YY -0.60425 -0.17987 0.07472 0.32339 -0.06793 72 4ZZ 0.13352 0.13025 0.18106 0.00177 0.12511 73 4XY -0.09434 0.18076 0.34377 0.14870 0.35469 74 4XZ -0.09999 0.11251 0.20293 0.08920 0.04021 75 4YZ 0.35711 -0.17956 -0.05323 -0.18034 -0.00546 76 6 C 1S 0.05540 -0.04868 -0.01040 0.00075 -0.04235 77 2S 0.03658 0.17422 -0.02885 -0.20469 0.07118 78 2PX 0.14508 -0.26494 0.33604 0.40733 -0.19731 79 2PY 0.19884 -0.19957 0.07903 0.19571 -0.08635 80 2PZ 0.01228 -0.01304 -0.02647 -0.02101 0.00514 81 3S -2.46997 1.09086 -0.24734 -0.62009 1.60217 82 3PX 0.07868 -0.46492 1.06728 1.32640 0.20356 83 3PY 0.93127 -0.43688 0.04525 -0.01372 -0.79286 84 3PZ 0.17283 -0.04091 -0.09425 -0.26720 -0.12217 85 4XX -0.20733 0.69293 0.20751 -0.12671 0.60749 86 4YY -0.20388 -0.40999 -0.35477 -0.05606 -0.49057 87 4ZZ 0.36962 -0.37157 0.02402 0.08759 -0.19476 88 4XY -0.02914 0.36436 -0.71637 -0.67277 -0.03183 89 4XZ 0.01007 0.02198 -0.13996 -0.04594 -0.16766 90 4YZ -0.12062 -0.02324 -0.00454 0.10219 -0.02277 91 7 H 1S -0.07208 -0.08628 -0.15646 0.02818 -0.29325 92 2S 0.27401 -0.03584 0.10992 -0.01451 -0.08908 93 8 H 1S 0.07208 -0.08629 -0.15646 -0.02818 0.29325 94 2S -0.27401 -0.03583 0.10992 0.01451 0.08908 95 9 H 1S -0.14757 0.19990 0.17535 -0.03479 -0.22476 96 2S 0.24600 -0.02001 -0.08335 -0.02742 -0.03529 97 10 H 1S 0.06626 -0.01483 -0.01268 -0.03113 -0.01736 98 2S -0.02651 0.05399 -0.02063 -0.00312 -0.02254 99 11 H 1S -0.10333 -0.08783 -0.07748 0.01833 -0.04307 100 2S -0.03958 0.02027 -0.02455 -0.00970 0.14329 101 12 H 1S 0.10333 -0.08784 -0.07748 -0.01833 0.04307 102 2S 0.03958 0.02027 -0.02455 0.00970 -0.14329 103 13 H 1S -0.06626 -0.01483 -0.01268 0.03113 0.01736 104 2S 0.02651 0.05399 -0.02064 0.00313 0.02254 105 14 H 1S 0.14758 0.19990 0.17535 0.03479 0.22476 106 2S -0.24601 -0.02001 -0.08335 0.02742 0.03529 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44109 -1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 4 2PY -0.04557 -0.14528 0.06797 0.10166 -0.06251 5 2PZ -0.00596 -0.00226 -0.00575 -0.00666 -0.03071 6 3S 0.62374 -0.40994 -0.88282 -0.77980 -1.70169 7 3PX -0.03368 -0.00591 -0.25715 -0.25136 -0.31455 8 3PY 0.02298 0.16195 -0.04600 -0.03369 0.16260 9 3PZ 0.00461 0.00351 0.04075 0.03647 0.05839 10 4XX -1.12497 0.42554 0.75035 0.44642 1.00282 11 4YY -0.99224 0.60424 0.59778 0.35785 1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 0.90420 13 4XY 0.00402 -0.05636 0.08099 0.12157 0.10933 14 4XZ 0.00990 -0.00127 -0.00351 -0.01644 0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08568 -0.24333 17 2S 1.84344 0.90976 -0.92897 -0.44107 1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 -0.11659 19 2PY 0.04557 -0.14529 -0.06797 -0.10166 -0.06251 20 2PZ 0.00596 -0.00226 0.00575 0.00666 -0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77978 1.70170 22 3PX -0.03368 0.00592 -0.25715 -0.25135 0.31456 23 3PY -0.02298 0.16195 0.04601 0.03370 0.16259 24 3PZ -0.00461 0.00351 -0.04075 -0.03647 0.05839 25 4XX -1.12497 -0.42554 0.75035 0.44640 -1.00283 26 4YY -0.99224 -0.60424 0.59779 0.35784 -1.16255 27 4ZZ -1.08017 -0.55318 0.67230 0.29696 -0.90421 28 4XY -0.00402 -0.05637 -0.08099 -0.12157 0.10932 29 4XZ -0.00990 -0.00127 0.00351 0.01644 0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 -0.02996 31 3 C 1S -0.15423 -0.29764 -0.15022 -0.26763 0.04993 32 2S 1.08276 1.85281 0.85750 1.52954 -0.18196 33 2PX -0.09429 -0.00880 0.16063 0.03694 -0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14314 0.07329 35 2PZ 0.00089 -0.01148 0.00393 -0.01663 -0.01551 36 3S 0.22231 0.87026 0.68219 1.81963 -0.47889 37 3PX 0.00211 -0.00410 -0.24111 0.06701 0.25750 38 3PY -0.02901 0.03267 0.14487 0.44801 -0.17134 39 3PZ 0.01189 0.00614 0.02046 0.08175 0.02369 40 4XX -0.52891 -1.15413 -0.59308 -1.26208 0.25503 41 4YY -0.60130 -1.15796 -0.61156 -1.03246 0.19083 42 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 0.15762 43 4XY -0.04328 0.03134 0.15124 0.00858 -0.14818 44 4XZ 0.00964 -0.00203 0.02212 -0.02881 -0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 47 2S 0.56275 0.45019 1.48976 -1.14853 -1.36344 48 2PX -0.04827 -0.04792 0.01424 -0.08877 -0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 0.06179 50 2PZ -0.00275 -0.02216 -0.01154 -0.00910 -0.02084 51 3S 0.30116 0.59238 1.05837 -1.36811 -1.65951 52 3PX 0.09426 0.02886 0.00747 0.27254 -0.00209 53 3PY -0.08626 0.16052 -0.09274 0.05034 -0.12195 54 3PZ -0.07184 0.04363 0.03896 -0.06535 0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93027 0.91209 56 4YY -0.31004 -0.37258 -0.91112 0.77930 1.07318 57 4ZZ -0.35848 -0.38354 -1.05723 0.78603 0.94060 58 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 59 4XZ 0.01899 0.03494 0.02542 0.04737 -0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 -0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24995 62 2S 0.56275 -0.45018 1.48976 -1.14851 1.36346 63 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 0.06179 65 2PZ 0.00275 -0.02216 0.01154 0.00910 -0.02084 66 3S 0.30116 -0.59237 1.05837 -1.36808 1.65953 67 3PX 0.09426 -0.02885 0.00747 0.27254 0.00208 68 3PY 0.08626 0.16052 0.09274 -0.05035 -0.12195 69 3PZ 0.07184 0.04362 -0.03896 0.06535 0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93025 -0.91210 71 4YY -0.31004 0.37257 -0.91112 0.77929 -1.07319 72 4ZZ -0.35849 0.38353 -1.05724 0.78602 -0.94061 73 4XY -0.04584 0.07325 -0.03003 -0.10514 0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 -0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 77 2S 1.08276 -1.85280 0.85752 1.52954 0.18193 78 2PX -0.09429 0.00880 0.16063 0.03695 0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14315 0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 -0.01551 81 3S 0.22230 -0.87025 0.68220 1.81964 0.47886 82 3PX 0.00211 0.00410 -0.24112 0.06699 -0.25750 83 3PY 0.02901 0.03267 -0.14487 -0.44801 -0.17133 84 3PZ -0.01189 0.00614 -0.02046 -0.08175 0.02369 85 4XX -0.52891 1.15413 -0.59310 -1.26208 -0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19081 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 -0.15760 88 4XY 0.04327 0.03134 -0.15124 -0.00858 -0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 -0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 -0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 -0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 96 2S -0.12292 -0.22120 -0.09178 -0.12081 0.00691 97 10 H 1S 0.06571 0.01927 0.09783 0.00334 -0.02178 98 2S -0.09994 -0.17781 -0.32740 0.21302 0.29340 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 100 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 101 12 H 1S 0.02288 0.02419 0.08231 -0.04595 -0.02847 102 2S -0.15973 -0.08200 -0.26727 0.14749 0.26726 103 13 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 104 2S -0.09994 0.17780 -0.32740 0.21302 -0.29341 105 14 H 1S 0.07922 -0.12058 0.07728 0.08244 0.02683 106 2S -0.12292 0.22120 -0.09179 -0.12081 -0.00691 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX 0.15666 4 2PY -0.02337 5 2PZ -0.01228 6 3S -2.08012 7 3PX -0.55752 8 3PY 0.36125 9 3PZ 0.08320 10 4XX 0.86513 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY 0.14876 14 4XZ 0.00524 15 4YZ 0.04613 16 2 C 1S -0.20181 17 2S 1.09517 18 2PX -0.15666 19 2PY -0.02337 20 2PZ -0.01228 21 3S 2.08012 22 3PX 0.55752 23 3PY 0.36123 24 3PZ 0.08320 25 4XX -0.86512 26 4YY -1.01232 27 4ZZ -0.71546 28 4XY 0.14876 29 4XZ 0.00524 30 4YZ -0.04613 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX -0.09238 34 2PY 0.11559 35 2PZ 0.00896 36 3S -1.89205 37 3PX -0.06218 38 3PY -0.49220 39 3PZ -0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX 0.05883 49 2PY -0.01889 50 2PZ 0.04634 51 3S 2.45932 52 3PX -0.23203 53 3PY 0.19084 54 3PZ -0.16296 55 4XX 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0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 0.000777 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.003142 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 -0.029602 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.364904 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.032908 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.003799 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 0.000009 8 H -0.005102 0.614979 -0.008025 -0.000178 0.000009 -0.000148 9 H -0.000167 -0.008025 0.600691 0.002543 -0.000140 -0.004162 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 -0.037742 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.000081 12 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 0.599606 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 -0.006978 14 H -0.008025 -0.000167 0.000013 0.000035 -0.004162 -0.000140 13 14 1 C -0.007369 -0.035830 2 C 0.003809 0.005068 3 C 0.001472 0.000278 4 C -0.036899 0.003777 5 C 0.359874 -0.051529 6 C -0.041263 0.361438 7 H -0.000178 -0.008025 8 H 0.000007 -0.000167 9 H 0.000035 0.000013 10 H 0.006698 0.000035 11 H -0.037742 -0.004162 12 H -0.006978 -0.000140 13 H 0.606490 0.002543 14 H 0.002543 0.600692 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.139524 13 H 0.149503 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8319 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609403818D+02 E-N=-9.769113222264D+02 KE= 2.310702999227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264767 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408895 1.816892 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225642 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561526 48 V 0.648331 1.998516 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850221 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506156 63 V 1.063317 2.192684 64 V 1.066503 2.232261 65 V 1.086373 2.133936 66 V 1.166673 2.259554 67 V 1.250755 2.325895 68 V 1.345360 2.443747 69 V 1.385947 2.442059 70 V 1.410979 2.481270 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578980 2.734064 74 V 1.598499 2.740596 75 V 1.703699 2.741707 76 V 1.727591 3.076561 77 V 1.852888 3.098459 78 V 1.861000 3.120665 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007151 3.402460 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389470 3.743271 92 V 2.520274 3.898883 93 V 2.530306 4.099590 94 V 2.559966 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443222 99 V 2.945961 4.824675 100 V 3.174899 4.902442 101 V 4.099211 10.157296 102 V 4.160965 10.201534 103 V 4.172066 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310702999227D+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 -0.000007998 -0.000016830 0.000000551 2 6 -0.000007927 0.000016900 -0.000000645 3 6 0.000016924 -0.000000111 0.000000713 4 6 -0.000018577 -0.000010768 0.000007299 5 6 -0.000018640 0.000010768 -0.000007035 6 6 0.000016989 -0.000000072 -0.000000818 7 1 0.000001237 0.000002050 -0.000001747 8 1 0.000001202 -0.000002063 0.000001793 9 1 0.000001338 -0.000000299 0.000003172 10 1 0.000001340 0.000002170 -0.000004362 11 1 0.000005700 0.000000734 -0.000001069 12 1 0.000005681 -0.000000697 0.000000979 13 1 0.000001401 -0.000002120 0.000004292 14 1 0.000001331 0.000000339 -0.000003123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018640 RMS 0.000007652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012540 RMS 0.000003281 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 --- 0.00563 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02322 0.03782 0.04061 0.05443 Eigenvalues --- 0.05897 0.09164 0.09278 0.09404 0.12010 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20496 Eigenvalues --- 0.20730 0.21999 0.27677 0.30028 0.30483 Eigenvalues --- 0.33282 0.33282 0.34087 0.34087 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35105 0.53422 Eigenvalues --- 0.55304 RFO step: Lambda= 0.00000000D+00 EMin= 5.63405802D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00002 0.00002 2.77262 R2 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00000 0.00000 2.90955 R9 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08558 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08558 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10688 A2 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A3 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10688 A5 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A6 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A7 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A8 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 A9 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A10 1.95311 0.00000 0.00000 0.00003 0.00003 1.95313 A11 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A12 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A13 1.91169 0.00000 0.00000 0.00003 0.00003 1.91171 A14 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A15 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 A16 1.95311 0.00000 0.00000 0.00003 0.00003 1.95313 A17 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A18 1.91169 0.00000 0.00000 0.00003 0.00003 1.91172 A19 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A20 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A21 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 A22 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A23 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 A24 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 D1 0.24079 0.00000 0.00000 -0.00006 -0.00006 0.24073 D2 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D3 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D4 0.20058 0.00000 0.00000 -0.00004 -0.00004 0.20055 D5 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D6 3.10504 0.00000 0.00000 0.00002 0.00002 3.10506 D7 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08731 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D9 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D10 3.10505 0.00000 0.00000 0.00002 0.00002 3.10506 D11 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08730 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D13 -0.52510 0.00000 0.00000 0.00011 0.00011 -0.52499 D14 1.58535 0.00000 0.00000 0.00014 0.00014 1.58550 D15 -2.67434 0.00000 0.00000 0.00011 0.00011 -2.67423 D16 2.68531 0.00000 0.00000 0.00009 0.00009 2.68541 D17 -1.48742 0.00000 0.00000 0.00013 0.00013 -1.48729 D18 0.53607 0.00000 0.00000 0.00010 0.00010 0.53617 D19 0.73683 0.00000 0.00000 -0.00016 -0.00016 0.73666 D20 2.89512 0.00000 0.00000 -0.00019 -0.00019 2.89494 D21 -1.36246 0.00000 0.00000 -0.00017 -0.00017 -1.36263 D22 -1.36246 0.00000 0.00000 -0.00017 -0.00017 -1.36263 D23 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 D24 2.82143 0.00000 0.00000 -0.00018 -0.00018 2.82125 D25 2.89513 0.00000 0.00000 -0.00019 -0.00019 2.89494 D26 -1.22976 0.00000 0.00000 -0.00021 -0.00021 -1.22998 D27 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 D28 -0.52509 0.00000 0.00000 0.00011 0.00011 -0.52499 D29 2.68532 0.00000 0.00000 0.00009 0.00009 2.68541 D30 -2.67434 0.00000 0.00000 0.00011 0.00011 -2.67422 D31 0.53607 0.00000 0.00000 0.00010 0.00010 0.53617 D32 1.58536 0.00000 0.00000 0.00014 0.00014 1.58550 D33 -1.48742 0.00000 0.00000 0.00013 0.00013 -1.48729 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.707757D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,12) 110.8646 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5316 -DE/DX = 0.0 ! ! A14 A(5,4,12) 109.9452 -DE/DX = 0.0 ! ! A15 A(10,4,12) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9047 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4324 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,14) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7963 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 177.9058 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8887 -DE/DX = 0.0 ! ! D8 D(7,1,6,14) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.906 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9169 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.834 -DE/DX = 0.0 ! ! D15 D(2,3,4,12) -153.2285 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8571 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.223 -DE/DX = 0.0 ! ! D18 D(9,3,4,12) 30.7145 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2172 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8784 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0634 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0633 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5979 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6561 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 165.8785 -DE/DX = 0.0 ! ! D26 D(12,4,5,11) -70.4603 -DE/DX = 0.0 ! ! D27 D(12,4,5,13) 45.5979 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 153.8573 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2282 -DE/DX = 0.0 ! ! D31 D(11,5,6,14) 30.7148 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260187 -0.726179 0.104182 2 6 0 1.260204 0.726150 -0.104181 3 6 0 0.113680 1.425043 -0.064321 4 6 0 -1.195256 0.731495 0.239955 5 6 0 -1.195273 -0.731468 -0.239955 6 6 0 0.113648 -1.425045 0.064320 7 1 0 2.210882 -1.227181 0.272705 8 1 0 2.210910 1.227130 -0.272705 9 1 0 0.115727 2.506220 -0.184942 10 1 0 -1.361050 0.762029 1.330653 11 1 0 -2.037123 -1.272130 0.208376 12 1 0 -2.037095 1.272177 -0.208372 13 1 0 -1.361071 -0.762001 -1.330652 14 1 0 0.115670 -2.506223 0.184939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929281 3.480006 8 H 2.204843 1.087760 2.116829 3.480005 3.929282 9 H 3.441190 2.117782 1.087887 2.246967 3.493475 10 H 3.254209 2.988479 2.135502 1.103649 2.173666 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 3.868228 3.343828 2.161008 1.096371 2.173535 13 H 2.988483 3.254214 2.926029 2.173667 1.103649 14 H 2.117782 3.441189 3.939160 3.493475 2.246967 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456332 0.000000 10 H 2.926025 4.223139 3.942838 2.742280 0.000000 11 H 2.161007 4.248730 4.952124 4.366394 2.419584 12 H 3.460500 4.952124 4.248731 2.481543 1.756669 13 H 2.135502 3.942840 4.223144 3.764950 3.066792 14 H 1.087887 2.456331 4.305507 5.026072 3.764948 11 12 13 14 11 H 0.000000 12 H 2.578212 0.000000 13 H 1.756669 2.419587 0.000000 14 H 2.481542 4.366394 2.742278 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 -1.260187 0.726179 0.104182 2 6 0 -1.260204 -0.726150 -0.104181 3 6 0 -0.113681 -1.425043 -0.064321 4 6 0 1.195256 -0.731495 0.239955 5 6 0 1.195273 0.731468 -0.239955 6 6 0 -0.113648 1.425045 0.064320 7 1 0 -2.210882 1.227181 0.272705 8 1 0 -2.210910 -1.227130 -0.272705 9 1 0 -0.115727 -2.506220 -0.184942 10 1 0 1.361050 -0.762029 1.330653 11 1 0 2.037123 1.272130 0.208376 12 1 0 2.037095 -1.272177 -0.208372 13 1 0 1.361071 0.762001 -1.330652 14 1 0 -0.115670 2.506223 0.184939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411556 2.6739996 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C6H8|AMS1015|07-Fe b-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.2601874 9,-0.72617868,0.10418212|C,1.26020411,0.72615037,-0.10418142|C,0.11368 049,1.42504256,-0.06432095|C,-1.19525555,0.73149452,0.23995508|C,-1.19 527271,-0.73146765,-0.23995498|C,0.11364802,-1.42504478,0.06432008|H,2 .21088173,-1.2271807,0.27270455|H,2.21090983,1.22713039,-0.27270497|H, 0.11572659,2.50622011,-0.18494233|H,-1.36104969,0.76202929,1.33065286| H,-2.03712336,-1.27213043,0.20837589|H,-2.0370954,1.27217686,-0.208372 11|H,-1.36107098,-0.76200083,-1.33065205|H,0.11567011,-2.50622277,0.18 493864||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=3.471e -009|RMSF=7.652e-006|Dipole=-0.1485151,0.0000013,-0.0000005|Quadrupole =1.1522435,0.9065868,-2.0588302,-0.0000033,-0.000004,-0.298299|PG=C01 [X(C6H8)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:04:28 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Min_GS_Cyclohexadiene_631G_withMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.26018749,-0.72617868,0.10418212 C,0,1.26020411,0.72615037,-0.10418142 C,0,0.11368049,1.42504256,-0.06432095 C,0,-1.19525555,0.73149452,0.23995508 C,0,-1.19527271,-0.73146765,-0.23995498 C,0,0.11364802,-1.42504478,0.06432008 H,0,2.21088173,-1.2271807,0.27270455 H,0,2.21090983,1.22713039,-0.27270497 H,0,0.11572659,2.50622011,-0.18494233 H,0,-1.36104969,0.76202929,1.33065286 H,0,-2.03712336,-1.27213043,0.20837589 H,0,-2.0370954,1.27217686,-0.20837211 H,0,-1.36107098,-0.76200083,-1.33065205 H,0,0.11567011,-2.50622277,0.18493864 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.715 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 110.8646 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5316 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 109.9452 calculate D2E/DX2 analytically ! ! A15 A(10,4,12) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9047 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4324 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9697 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7963 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3556 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9341 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 177.9058 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8887 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,14) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.906 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.9169 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0858 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.834 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,12) -153.2285 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8571 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.223 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,12) 30.7145 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.2172 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8784 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0634 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0633 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5979 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.6561 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,6) 165.8785 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,11) -70.4603 calculate D2E/DX2 analytically ! ! D27 D(12,4,5,13) 45.5979 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0857 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,14) 153.8573 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2282 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,14) 30.7148 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.8343 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) -85.2227 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 1.260187 -0.726179 0.104182 2 6 0 1.260204 0.726150 -0.104181 3 6 0 0.113680 1.425043 -0.064321 4 6 0 -1.195256 0.731495 0.239955 5 6 0 -1.195273 -0.731468 -0.239955 6 6 0 0.113648 -1.425045 0.064320 7 1 0 2.210882 -1.227181 0.272705 8 1 0 2.210910 1.227130 -0.272705 9 1 0 0.115727 2.506220 -0.184942 10 1 0 -1.361050 0.762029 1.330653 11 1 0 -2.037123 -1.272130 0.208376 12 1 0 -2.037095 1.272177 -0.208372 13 1 0 -1.361071 -0.762001 -1.330652 14 1 0 0.115670 -2.506223 0.184939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929281 3.480006 8 H 2.204843 1.087760 2.116829 3.480005 3.929282 9 H 3.441190 2.117782 1.087887 2.246967 3.493475 10 H 3.254209 2.988479 2.135502 1.103649 2.173666 11 H 3.343827 3.868228 3.460500 2.173534 1.096371 12 H 3.868228 3.343828 2.161008 1.096371 2.173535 13 H 2.988483 3.254214 2.926029 2.173667 1.103649 14 H 2.117782 3.441189 3.939160 3.493475 2.246967 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456332 0.000000 10 H 2.926025 4.223139 3.942838 2.742280 0.000000 11 H 2.161007 4.248730 4.952124 4.366394 2.419584 12 H 3.460500 4.952124 4.248731 2.481543 1.756669 13 H 2.135502 3.942840 4.223144 3.764950 3.066792 14 H 1.087887 2.456331 4.305507 5.026072 3.764948 11 12 13 14 11 H 0.000000 12 H 2.578212 0.000000 13 H 1.756669 2.419587 0.000000 14 H 2.481542 4.366394 2.742278 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 -1.260187 0.726179 0.104182 2 6 0 -1.260204 -0.726150 -0.104181 3 6 0 -0.113681 -1.425043 -0.064321 4 6 0 1.195256 -0.731495 0.239955 5 6 0 1.195273 0.731468 -0.239955 6 6 0 -0.113648 1.425045 0.064320 7 1 0 -2.210882 1.227181 0.272705 8 1 0 -2.210910 -1.227130 -0.272705 9 1 0 -0.115727 -2.506220 -0.184942 10 1 0 1.361050 -0.762029 1.330653 11 1 0 2.037123 1.272130 0.208376 12 1 0 2.037095 -1.272177 -0.208372 13 1 0 1.361071 0.762001 -1.330652 14 1 0 -0.115670 2.506223 0.184939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411556 2.6739996 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381409168022 1.372278943593 0.196875672167 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 -2.381409168022 1.372278943593 0.196875672167 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 -2.381409168022 1.372278943593 0.196875672167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381409168022 1.372278943593 0.196875672167 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381440709614 -1.372225215740 -0.196874354512 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 -2.381440709614 -1.372225215740 -0.196874354512 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 -2.381440709614 -1.372225215740 -0.196874354512 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381440709614 -1.372225215740 -0.196874354512 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214825127578 -2.692940157308 -0.121548982684 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 -0.214825127578 -2.692940157308 -0.121548982684 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 -0.214825127578 -2.692940157308 -0.121548982684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214825127578 -2.692940157308 -0.121548982684 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258705577640 -1.382324422788 0.453449382818 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 2.258705577640 -1.382324422788 0.453449382818 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 2.258705577640 -1.382324422788 0.453449382818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258705577640 -1.382324422788 0.453449382818 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258738140668 1.382273421282 -0.453449198999 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 2.258738140668 1.382273421282 -0.453449198999 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 2.258738140668 1.382273421282 -0.453449198999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258738140668 1.382273421282 -0.453449198999 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214763504531 2.692944370093 0.121547333468 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 -0.214763504531 2.692944370093 0.121547333468 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 -0.214763504531 2.692944370093 0.121547333468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214763504531 2.692944370093 0.121547333468 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177960871390 2.319035641356 0.515336912115 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 -4.177960871390 2.319035641356 0.515336912115 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.178014199723 -2.318940163645 -0.515337710954 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 -4.178014199723 -2.318940163645 -0.515337710954 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218691796230 -4.736069627643 -0.349490356655 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 -0.218691796230 -4.736069627643 -0.349490356655 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572011093853 -1.440026790955 2.514569480764 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 2.572011093853 -1.440026790955 2.514569480764 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849605363972 2.403977927854 0.393773362219 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 3.849605363972 2.403977927854 0.393773362219 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.849552291876 -2.404066048148 -0.393766224208 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 3.849552291876 -2.404066048148 -0.393766224208 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572051467099 1.439972754112 -2.514567955240 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 2.572051467099 1.439972754112 -2.514567955240 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.218584600836 4.736074672284 0.349483378411 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 -0.218584600836 4.736074672284 0.349483378411 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 218.5609403818 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Min_GS_Cyclohexadiene_631G_withMO.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=17066918. 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) = -233.418911872 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= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 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 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11404 -0.10117 0.69264 2 2S -0.00011 -0.00020 0.00517 -0.00468 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 0.00255 -0.00298 -0.00823 7 3PX 0.00016 0.00101 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 0.00017 0.00014 10 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00113 -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 0.00112 0.00184 0.11344 0.10184 0.69259 17 2S -0.00011 0.00020 0.00515 0.00471 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 22 3PX 0.00016 -0.00101 0.00164 0.00203 -0.00130 23 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 24 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00123 -0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69028 0.69617 -0.11409 32 2S 0.00084 0.00113 0.03434 0.03464 -0.00615 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 35 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 36 3S 0.00313 0.00423 -0.01046 -0.01076 0.00523 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 39 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00636 -0.00649 0.00087 41 4YY -0.00030 -0.00034 -0.00644 -0.00650 0.00094 42 4ZZ -0.00041 -0.00031 -0.00663 -0.00667 0.00096 43 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 44 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 45 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 46 4 C 1S 0.70169 0.70189 -0.02273 -0.02500 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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0.10992 -0.01451 -0.08908 93 8 H 1S 0.07208 -0.08629 -0.15646 -0.02818 0.29325 94 2S -0.27401 -0.03583 0.10992 0.01451 0.08908 95 9 H 1S -0.14757 0.19990 0.17535 -0.03479 -0.22476 96 2S 0.24600 -0.02001 -0.08335 -0.02742 -0.03529 97 10 H 1S 0.06626 -0.01483 -0.01268 -0.03113 -0.01736 98 2S -0.02651 0.05399 -0.02063 -0.00312 -0.02254 99 11 H 1S -0.10333 -0.08783 -0.07748 0.01833 -0.04307 100 2S -0.03958 0.02027 -0.02455 -0.00970 0.14329 101 12 H 1S 0.10333 -0.08784 -0.07748 -0.01833 0.04307 102 2S 0.03958 0.02027 -0.02455 0.00970 -0.14329 103 13 H 1S -0.06626 -0.01483 -0.01268 0.03113 0.01736 104 2S 0.02651 0.05399 -0.02064 0.00313 0.02254 105 14 H 1S 0.14758 0.19990 0.17535 0.03479 0.22476 106 2S -0.24601 -0.02001 -0.08335 0.02742 0.03529 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44109 -1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 4 2PY -0.04557 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-0.02881 -0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 47 2S 0.56275 0.45019 1.48976 -1.14853 -1.36344 48 2PX -0.04827 -0.04792 0.01424 -0.08877 -0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 0.06179 50 2PZ -0.00275 -0.02216 -0.01154 -0.00910 -0.02084 51 3S 0.30116 0.59238 1.05837 -1.36811 -1.65951 52 3PX 0.09426 0.02886 0.00747 0.27254 -0.00209 53 3PY -0.08626 0.16052 -0.09274 0.05034 -0.12195 54 3PZ -0.07184 0.04363 0.03896 -0.06535 0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93027 0.91209 56 4YY -0.31004 -0.37258 -0.91112 0.77930 1.07318 57 4ZZ -0.35849 -0.38354 -1.05723 0.78603 0.94060 58 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 59 4XZ 0.01899 0.03494 0.02542 0.04737 -0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 -0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24995 62 2S 0.56275 -0.45018 1.48976 -1.14851 1.36346 63 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 0.06179 65 2PZ 0.00275 -0.02216 0.01154 0.00910 -0.02084 66 3S 0.30116 -0.59237 1.05837 -1.36808 1.65953 67 3PX 0.09426 -0.02885 0.00747 0.27254 0.00208 68 3PY 0.08626 0.16052 0.09274 -0.05035 -0.12195 69 3PZ 0.07184 0.04362 -0.03896 0.06535 0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93025 -0.91210 71 4YY -0.31004 0.37257 -0.91112 0.77929 -1.07319 72 4ZZ -0.35849 0.38353 -1.05724 0.78602 -0.94061 73 4XY -0.04584 0.07325 -0.03003 -0.10514 0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 -0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 77 2S 1.08276 -1.85280 0.85752 1.52954 0.18193 78 2PX -0.09429 0.00880 0.16063 0.03695 0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14315 0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 -0.01551 81 3S 0.22230 -0.87025 0.68220 1.81964 0.47886 82 3PX 0.00211 0.00410 -0.24112 0.06699 -0.25750 83 3PY 0.02901 0.03267 -0.14487 -0.44801 -0.17133 84 3PZ -0.01189 0.00614 -0.02046 -0.08175 0.02369 85 4XX -0.52891 1.15413 -0.59310 -1.26208 -0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19081 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 -0.15760 88 4XY 0.04327 0.03134 -0.15124 -0.00858 -0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 -0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 -0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 -0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 96 2S -0.12292 -0.22120 -0.09178 -0.12081 0.00691 97 10 H 1S 0.06571 0.01927 0.09783 0.00334 -0.02178 98 2S -0.09994 -0.17781 -0.32740 0.21302 0.29340 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 100 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 101 12 H 1S 0.02288 0.02419 0.08231 -0.04595 -0.02847 102 2S -0.15973 -0.08200 -0.26727 0.14749 0.26726 103 13 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 104 2S -0.09994 0.17780 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-0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY -0.01889 65 2PZ 0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY 0.19083 69 3PZ -0.16297 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY 0.11559 80 2PZ 0.00896 81 3S 1.89205 82 3PX 0.06217 83 3PY -0.49220 84 3PZ -0.07187 85 4XX -0.91520 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.03138 98 2S -0.22426 99 11 H 1S 0.00601 100 2S 0.30359 101 12 H 1S -0.00601 102 2S -0.30359 103 13 H 1S 0.03138 104 2S 0.22426 105 14 H 1S 0.03558 106 2S -0.08995 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY -0.00385 0.00258 0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 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2S 0.00557 0.02006 0.00390 0.00119 0.00163 78 2PX 0.02412 0.01378 0.01071 0.00264 -0.00005 79 2PY 0.00942 0.00978 -0.00229 0.00065 0.00153 80 2PZ 0.00283 0.00243 0.00007 0.00062 0.00031 81 3S -0.00517 0.01569 0.00143 0.00019 0.00170 82 3PX 0.00988 0.00059 0.00773 0.00162 0.00025 83 3PY 0.00587 0.00174 -0.00123 -0.00007 0.00045 84 3PZ 0.00365 0.00119 -0.00037 -0.00248 0.00031 85 4XX 0.00257 -0.00012 0.00101 0.00021 0.00010 86 4YY -0.00123 -0.00079 -0.00060 -0.00003 -0.00010 87 4ZZ -0.00027 -0.00036 0.00000 -0.00011 -0.00004 88 4XY 0.00063 0.00024 0.00002 0.00005 -0.00006 89 4XZ 0.00006 0.00002 0.00004 0.00050 -0.00003 90 4YZ 0.00002 0.00003 0.00001 0.00007 0.00000 91 7 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 92 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 95 9 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 96 2S 0.00073 0.00001 0.00241 0.00001 0.00000 97 10 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 98 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 99 11 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 100 2S 0.00795 0.03430 0.01458 0.01045 0.00285 101 12 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 102 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 103 13 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 104 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 105 14 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 106 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 71 72 73 74 75 71 4YY 0.00120 72 4ZZ -0.00020 0.00192 73 4XY 0.00000 0.00000 0.00130 74 4XZ 0.00000 0.00000 0.00000 0.00072 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 76 6 C 1S 0.00000 0.00000 -0.00007 -0.00001 0.00000 77 2S -0.00011 -0.00033 0.00110 0.00020 0.00006 78 2PX -0.00006 -0.00047 0.00168 0.00029 0.00017 79 2PY -0.00016 -0.00015 -0.00002 0.00015 0.00000 80 2PZ 0.00002 0.00003 0.00020 0.00065 0.00018 81 3S -0.00009 -0.00074 0.00056 0.00012 0.00002 82 3PX -0.00003 -0.00073 0.00018 0.00003 0.00005 83 3PY -0.00039 0.00004 0.00011 0.00003 0.00000 84 3PZ 0.00016 -0.00026 0.00006 0.00077 0.00020 85 4XX -0.00007 -0.00002 -0.00010 -0.00003 0.00002 86 4YY 0.00002 0.00000 0.00001 0.00001 0.00000 87 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00002 0.00001 0.00000 89 4XZ -0.00003 -0.00001 0.00002 -0.00006 -0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 98 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 99 11 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 100 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 101 12 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 102 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 103 13 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 104 2S -0.00250 0.00708 0.00000 0.00012 0.00001 105 14 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 106 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 76 77 78 79 80 76 6 C 1S 2.05313 77 2S -0.01404 0.32777 78 2PX 0.00000 0.00000 0.41172 79 2PY 0.00000 0.00000 0.00000 0.41497 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33537 81 3S -0.03054 0.21524 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07835 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07532 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13373 85 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 86 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 92 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 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 -0.00014 0.00003 -0.00011 0.00055 99 11 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 100 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00011 0.00017 0.00019 0.00000 103 13 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 104 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 105 14 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 106 2S -0.00130 0.01396 0.00000 0.06283 0.00082 81 82 83 84 85 81 3S 0.24458 82 3PX 0.00000 0.05309 83 3PY 0.00000 0.00000 0.04866 84 3PZ 0.00000 0.00000 0.00000 0.16998 85 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 87 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 99 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 100 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 101 12 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 102 2S 0.00093 0.00165 0.00053 0.00000 0.00001 103 13 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 104 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 105 14 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 106 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 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 -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 105 14 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 106 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 103 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 105 14 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 106 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00020 0.21337 98 2S 0.00213 0.11382 0.16548 99 11 H 1S 0.00000 -0.00002 -0.00118 0.21525 100 2S -0.00014 -0.00090 -0.00487 0.11367 0.15703 101 12 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 102 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 103 13 H 1S 0.00000 0.00000 0.00047 -0.00046 -0.00741 104 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 106 2S 0.00001 0.00000 0.00003 -0.00064 -0.00284 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11367 0.15703 103 13 H 1S -0.00002 -0.00090 0.21337 104 2S -0.00118 -0.00487 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 0.00000 0.00021 0.21637 106 2S 0.00000 -0.00014 0.00020 0.00213 0.11352 106 106 2S 0.15729 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56639 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 0.000777 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.003142 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 -0.029602 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.364904 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.032908 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.003799 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 0.000009 8 H -0.005102 0.614979 -0.008025 -0.000178 0.000009 -0.000148 9 H -0.000167 -0.008025 0.600691 0.002543 -0.000140 -0.004162 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 -0.037742 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.000081 12 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 0.599606 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 -0.006978 14 H -0.008025 -0.000167 0.000013 0.000035 -0.004162 -0.000140 13 14 1 C -0.007369 -0.035830 2 C 0.003809 0.005068 3 C 0.001472 0.000278 4 C -0.036899 0.003777 5 C 0.359874 -0.051529 6 C -0.041263 0.361438 7 H -0.000178 -0.008025 8 H 0.000007 -0.000167 9 H 0.000035 0.000013 10 H 0.006698 0.000035 11 H -0.037742 -0.004162 12 H -0.006978 -0.000140 13 H 0.606490 0.002543 14 H 0.002543 0.600692 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.139524 13 H 0.149503 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009696 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.031001 13 H -0.043327 14 H -0.002467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8319 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609403818D+02 E-N=-9.769113194596D+02 KE= 2.310702991536D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612571 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264767 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408895 1.816891 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225642 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561526 48 V 0.648331 1.998516 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850221 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654469 62 V 0.964984 2.506156 63 V 1.063317 2.192684 64 V 1.066504 2.232261 65 V 1.086373 2.133936 66 V 1.166673 2.259555 67 V 1.250755 2.325895 68 V 1.345360 2.443747 69 V 1.385947 2.442059 70 V 1.410979 2.481270 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578980 2.734064 74 V 1.598499 2.740596 75 V 1.703699 2.741707 76 V 1.727591 3.076561 77 V 1.852888 3.098459 78 V 1.861000 3.120665 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007151 3.402460 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389470 3.743271 92 V 2.520274 3.898883 93 V 2.530306 4.099590 94 V 2.559966 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443222 99 V 2.945961 4.824675 100 V 3.174899 4.902442 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172067 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310702991536D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 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 --- -12.5838 -7.8178 -4.9302 -0.0006 -0.0002 0.0004 Low frequencies --- 189.1900 300.9968 480.9315 Diagonal vibrational polarizability: 0.9949382 1.1421454 3.9889884 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 -- 189.1900 300.9964 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 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 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 13 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 14 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 4 5 6 A A A Frequencies -- 519.3760 572.5835 674.7488 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 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 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 13 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 14 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 7 8 9 A A A Frequencies -- 765.2537 781.6814 858.7741 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 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 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 12 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 13 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 14 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 10 11 12 A A A Frequencies -- 938.2287 971.2257 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 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 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 12 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 13 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 14 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 14 15 A A A Frequencies -- 989.2772 1012.6119 1053.4396 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 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 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 13 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1936 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 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 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 10 1 0.21 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 11 1 0.18 -0.38 0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 13 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 14 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 19 20 21 A A A Frequencies -- 1213.4660 1280.9258 1369.8368 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 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 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 10 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 13 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 22 23 24 A A A Frequencies -- 1379.4023 1418.5328 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 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 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 13 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 14 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 25 26 27 A A A Frequencies -- 1499.0531 1510.5904 1659.4692 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 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 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 11 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 14 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 28 29 30 A A A Frequencies -- 1724.2943 2979.8642 2991.0215 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8651 63.0668 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 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 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 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 12 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 14 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 3075.6344 3075.9587 3166.1215 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9966 0.2021 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 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 10 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.53 0.34 0.29 0.53 0.34 0.29 0.02 0.01 0.01 12 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 13 1 -0.03 -0.01 0.16 -0.02 -0.01 0.04 0.00 0.00 0.00 14 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 34 35 36 A A A Frequencies -- 3173.2062 3187.6905 3197.0587 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3291 58.2537 23.5380 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 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 ------------------- - 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 -- 357.03715 358.00149 674.92201 X 1.00000 -0.00007 0.00000 Y 0.00007 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 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05521 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.27 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.35 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 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= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 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 7.346 Vibration 1 0.633 1.855 2.236 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 0.328044D-43 -43.484068 -100.125766 Total V=0 0.994781D+13 12.997727 29.928374 Vib (Bot) 0.110805D-55 -55.955440 -128.842161 Vib (Bot) 1 0.105819D+01 0.024564 0.056561 Vib (Bot) 2 0.631469D+00 -0.199648 -0.459706 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310962D+00 -0.507293 -1.168085 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336012D+01 0.526355 1.211978 Vib (V=0) 1 0.167037D+01 0.222813 0.513046 Vib (V=0) 2 0.130545D+01 0.115761 0.266550 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085085 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008048 -0.000016827 0.000000542 2 6 -0.000007976 0.000016896 -0.000000637 3 6 0.000016962 -0.000000145 0.000000711 4 6 -0.000018553 -0.000010763 0.000007304 5 6 -0.000018616 0.000010763 -0.000007040 6 6 0.000017026 -0.000000038 -0.000000816 7 1 0.000001242 0.000002047 -0.000001747 8 1 0.000001206 -0.000002061 0.000001792 9 1 0.000001336 -0.000000296 0.000003172 10 1 0.000001335 0.000002169 -0.000004365 11 1 0.000005691 0.000000730 -0.000001066 12 1 0.000005672 -0.000000693 0.000000977 13 1 0.000001396 -0.000002118 0.000004295 14 1 0.000001328 0.000000336 -0.000003123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018616 RMS 0.000007655 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012526 RMS 0.000003282 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018826 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D10 3.10505 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58535 0.00000 0.00000 0.00031 0.00031 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68531 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D19 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D21 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D22 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D25 2.89513 0.00000 0.00000 -0.00039 -0.00039 2.89474 D26 -1.22976 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D27 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D28 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D32 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-4.759347D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,12) 110.8646 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5316 -DE/DX = 0.0 ! ! A14 A(5,4,12) 109.9452 -DE/DX = 0.0 ! ! A15 A(10,4,12) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9047 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4324 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,14) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7963 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 177.9058 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8887 -DE/DX = 0.0 ! ! D8 D(7,1,6,14) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.906 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9169 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.834 -DE/DX = 0.0 ! ! D15 D(2,3,4,12) -153.2285 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8571 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.223 -DE/DX = 0.0 ! ! D18 D(9,3,4,12) 30.7145 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2172 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8784 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0634 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0633 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5979 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6561 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 165.8785 -DE/DX = 0.0 ! ! D26 D(12,4,5,11) -70.4603 -DE/DX = 0.0 ! ! D27 D(12,4,5,13) 45.5979 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 153.8573 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2282 -DE/DX = 0.0 ! ! D31 D(11,5,6,14) 30.7148 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C6H8|AMS1015|07-Fe b-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.26018749,-0.72617868,0.10418212 |C,1.26020411,0.72615037,-0.10418142|C,0.11368049,1.42504256,-0.064320 95|C,-1.19525555,0.73149452,0.23995508|C,-1.19527271,-0.73146765,-0.23 995498|C,0.11364802,-1.42504478,0.06432008|H,2.21088173,-1.2271807,0.2 7270455|H,2.21090983,1.22713039,-0.27270497|H,0.11572659,2.50622011,-0 .18494233|H,-1.36104969,0.76202929,1.33065286|H,-2.03712336,-1.2721304 3,0.20837589|H,-2.0370954,1.27217686,-0.20837211|H,-1.36107098,-0.7620 0083,-1.33065205|H,0.11567011,-2.50622277,0.18493864||Version=EM64W-G0 9RevD.01|State=1-A|HF=-233.4189119|RMSD=1.793e-009|RMSF=7.655e-006|Zer 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26,0.00062539,0.00047187,0.00030021,-0.00097307,-0.00065336,0.00428825 ,-0.03721618,0.02669070||0.00000805,0.00001683,-0.00000054,0.00000798, -0.00001690,0.00000064,-0.00001696,0.00000014,-0.00000071,0.00001855,0 .00001076,-0.00000730,0.00001862,-0.00001076,0.00000704,-0.00001703,0. 00000004,0.00000082,-0.00000124,-0.00000205,0.00000175,-0.00000121,0.0 0000206,-0.00000179,-0.00000134,0.00000030,-0.00000317,-0.00000134,-0. 00000217,0.00000436,-0.00000569,-0.00000073,0.00000107,-0.00000567,0.0 0000069,-0.00000098,-0.00000140,0.00000212,-0.00000430,-0.00000133,-0. 00000034,0.00000312|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:06:53 2018.