Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023574/Gau-19198.inp" -scrdir="/home/scan-user-1/run/10023574/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19199. 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: ES64L-G09RevD.01 24-Apr-2013 1-Dec-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3146735.cx1b/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------ DEC1 HLY EX2 CYCLOHEXADIENE 631G OPT ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12017 -1.41909 -0.04866 C 1.27078 -0.72865 -0.08033 C 1.27168 0.72721 0.08031 C 0.12183 1.41893 0.04886 H 0.08623 -2.49974 -0.15919 H 2.23488 -1.20946 -0.2263 H 2.23637 1.20691 0.22586 H 0.08922 2.49971 0.15916 C -1.20175 0.74859 -0.18448 H -1.46188 0.86728 -1.2591 H -2.00063 1.26731 0.38023 C -1.20261 -0.74723 0.18443 H -2.00188 -1.26509 -0.38048 H -1.4629 -0.8655 1.25904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3422 estimate D2E/DX2 ! ! R2 R(1,5) 1.0868 estimate D2E/DX2 ! ! R3 R(1,12) 1.5018 estimate D2E/DX2 ! ! R4 R(2,3) 1.4647 estimate D2E/DX2 ! ! R5 R(2,6) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.3422 estimate D2E/DX2 ! ! R7 R(3,7) 1.0872 estimate D2E/DX2 ! ! R8 R(4,8) 1.0869 estimate D2E/DX2 ! ! R9 R(4,9) 1.5019 estimate D2E/DX2 ! ! R10 R(9,10) 1.112 estimate D2E/DX2 ! ! R11 R(9,11) 1.1073 estimate D2E/DX2 ! ! R12 R(9,12) 1.5406 estimate D2E/DX2 ! ! R13 R(12,13) 1.1073 estimate D2E/DX2 ! ! R14 R(12,14) 1.112 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.4007 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.9097 estimate D2E/DX2 ! ! A3 A(5,1,12) 115.6646 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6118 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.4026 estimate D2E/DX2 ! ! A6 A(3,2,6) 116.9854 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6066 estimate D2E/DX2 ! ! A8 A(2,3,7) 116.9878 estimate D2E/DX2 ! ! A9 A(4,3,7) 122.4054 estimate D2E/DX2 ! ! A10 A(3,4,8) 122.3963 estimate D2E/DX2 ! ! A11 A(3,4,9) 121.91 estimate D2E/DX2 ! ! A12 A(8,4,9) 115.6676 estimate D2E/DX2 ! ! A13 A(4,9,10) 107.9787 estimate D2E/DX2 ! ! A14 A(4,9,11) 110.3333 estimate D2E/DX2 ! ! A15 A(4,9,12) 113.368 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9063 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5662 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4082 estimate D2E/DX2 ! ! A19 A(1,12,9) 113.3715 estimate D2E/DX2 ! ! A20 A(1,12,13) 110.326 estimate D2E/DX2 ! ! A21 A(1,12,14) 107.9731 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.4091 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.5603 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9215 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.6545 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.4984 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.5509 estimate D2E/DX2 ! ! D4 D(12,1,2,6) 178.6019 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 23.3829 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 146.4849 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -98.1927 estimate D2E/DX2 ! ! D8 D(5,1,12,9) -158.3935 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -35.2915 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 80.0308 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -10.646 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 169.2222 estimate D2E/DX2 ! ! D13 D(6,2,3,4) 169.2092 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -10.9226 estimate D2E/DX2 ! ! D15 D(2,3,4,8) -179.6388 estimate D2E/DX2 ! ! D16 D(2,3,4,9) -1.5746 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 0.5003 estimate D2E/DX2 ! ! D18 D(7,3,4,9) 178.5645 estimate D2E/DX2 ! ! D19 D(3,4,9,10) -98.1804 estimate D2E/DX2 ! ! D20 D(3,4,9,11) 146.5082 estimate D2E/DX2 ! ! D21 D(3,4,9,12) 23.4044 estimate D2E/DX2 ! ! D22 D(8,4,9,10) 80.0061 estimate D2E/DX2 ! ! D23 D(8,4,9,11) -35.3052 estimate D2E/DX2 ! ! D24 D(8,4,9,12) -158.409 estimate D2E/DX2 ! ! D25 D(4,9,12,1) -32.6161 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -156.2215 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 88.0665 estimate D2E/DX2 ! ! D28 D(10,9,12,1) 88.0756 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -35.5298 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -151.2418 estimate D2E/DX2 ! ! D31 D(11,9,12,1) -156.2279 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 80.1667 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -35.5453 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120167 -1.419087 -0.048656 2 6 0 1.270782 -0.728654 -0.080332 3 6 0 1.271676 0.727214 0.080314 4 6 0 0.121828 1.418927 0.048861 5 1 0 0.086228 -2.499740 -0.159187 6 1 0 2.234882 -1.209457 -0.226297 7 1 0 2.236370 1.206913 0.225861 8 1 0 0.089219 2.499710 0.159156 9 6 0 -1.201747 0.748592 -0.184484 10 1 0 -1.461877 0.867276 -1.259103 11 1 0 -2.000627 1.267313 0.380227 12 6 0 -1.202610 -0.747230 0.184428 13 1 0 -2.001877 -1.265088 -0.380484 14 1 0 -1.462898 -0.865500 1.259044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342243 0.000000 3 C 2.439101 1.464705 0.000000 4 C 2.839689 2.439035 1.342239 0.000000 5 H 1.086821 2.132166 3.446140 3.924347 0.000000 6 H 2.132492 1.087183 2.184599 3.383654 2.507199 7 H 3.383718 2.184613 1.087166 2.132502 4.302400 8 H 3.924425 3.446125 2.132173 1.086886 5.009576 9 C 2.542585 2.882100 2.487649 1.501882 3.494450 10 H 3.032408 3.376969 3.047289 2.126784 3.865649 11 H 3.449413 3.859808 3.330108 2.153510 4.340117 12 C 1.501819 2.487591 2.882172 2.542587 2.202377 13 H 2.153345 3.329887 3.859761 3.449405 2.435882 14 H 2.126648 3.047238 3.376986 3.032244 2.661186 6 7 8 9 10 6 H 0.000000 7 H 2.458311 0.000000 8 H 4.302367 2.507196 0.000000 9 C 3.955518 3.492720 2.202520 0.000000 10 H 4.364119 3.999688 2.661240 1.112007 0.000000 11 H 4.943865 4.240238 2.436212 1.107330 1.771351 12 C 3.492664 3.955626 3.494579 1.540643 2.181199 13 H 4.239929 4.943802 4.340230 2.175668 2.368659 14 H 3.999765 4.364281 3.865677 2.181116 3.056727 11 12 13 14 11 H 0.000000 12 C 2.175673 0.000000 13 H 2.644189 1.107308 0.000000 14 H 2.368621 1.111997 1.771502 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 0.120169 1.419087 0.048656 2 6 0 1.270783 0.728652 0.080332 3 6 0 1.271675 -0.727216 -0.080314 4 6 0 0.121826 -1.418927 -0.048861 5 1 0 0.086232 2.499740 0.159187 6 1 0 2.234884 1.209453 0.226297 7 1 0 2.236368 -1.206917 -0.225861 8 1 0 0.089215 -2.499710 -0.159156 9 6 0 -1.201748 -0.748590 0.184484 10 1 0 -1.461878 -0.867274 1.259103 11 1 0 -2.000629 -1.267310 -0.380227 12 6 0 -1.202609 0.747232 -0.184428 13 1 0 -2.001875 1.265091 0.380484 14 1 0 -1.462897 0.865502 -1.259044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832921 5.0087091 2.6462268 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.227087085973 2.681685390645 0.091946643567 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 0.227087085973 2.681685390645 0.091946643567 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 0.227087085973 2.681685390645 0.091946643567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.227087085973 2.681685390645 0.091946643567 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.401432279855 1.376952707012 0.151805608552 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 2.401432279855 1.376952707012 0.151805608552 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 2.401432279855 1.376952707012 0.151805608552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.401432279855 1.376952707012 0.151805608552 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.403117392345 -1.374239101259 -0.151771335792 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.403117392345 -1.374239101259 -0.151771335792 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.403117392345 -1.374239101259 -0.151771335792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.403117392345 -1.374239101259 -0.151771335792 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.230217533613 -2.681383835553 -0.092333779734 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 0.230217533613 -2.681383835553 -0.092333779734 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 0.230217533613 -2.681383835553 -0.092333779734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.230217533613 -2.681383835553 -0.092333779734 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.162954864512 4.723823705627 0.300819962761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.162954864512 4.723823705627 0.300819962761 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.223318665533 2.285535851579 0.427639483539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.223318665533 2.285535851579 0.427639483539 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 4.226123436679 -2.280741688534 -0.426815305255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 4.226123436679 -2.280741688534 -0.426815305255 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.168592259999 -4.723767618256 -0.300761123561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.168592259999 -4.723767618256 -0.300761123561 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.270974751610 -1.414630356573 0.348624364744 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 C9 Shell 26 SP 3 bf 70 - 73 -2.270974751610 -1.414630356573 0.348624364744 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 C9 Shell 27 SP 1 bf 74 - 77 -2.270974751610 -1.414630356573 0.348624364744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.270974751610 -1.414630356573 0.348624364744 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.762549561316 -1.638909844139 2.379359971940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.762549561316 -1.638909844139 2.379359971940 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.780640697676 -2.394868624938 -0.718524769484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.780640697676 -2.394868624938 -0.718524769484 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.272601164510 1.412063569520 -0.348518282391 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 C12 Shell 34 SP 3 bf 89 - 92 -2.272601164510 1.412063569520 -0.348518282391 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 C12 Shell 35 SP 1 bf 93 - 96 -2.272601164510 1.412063569520 -0.348518282391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.272601164510 1.412063569520 -0.348518282391 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.782995371083 2.390675727396 0.719010686790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.782995371083 2.390675727396 0.719010686790 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.764473850651 1.635562248511 -2.379248220408 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.764473850651 1.635562248511 -2.379248220408 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 218.3735248909 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= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417417549 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -- -10.18632 -10.18612 -10.18066 -10.18065 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83032 -0.73572 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50003 -0.47831 -0.44088 -0.41873 Alpha occ. eigenvalues -- -0.40870 -0.38385 -0.36358 -0.32906 -0.31184 Alpha occ. eigenvalues -- -0.30072 -0.20325 Alpha virt. eigenvalues -- -0.01721 0.08839 0.09757 0.13411 0.13699 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19444 0.21605 Alpha virt. eigenvalues -- 0.23695 0.26270 0.26639 0.34704 0.42529 Alpha virt. eigenvalues -- 0.48709 0.50170 0.52890 0.54721 0.58422 Alpha virt. eigenvalues -- 0.58823 0.60859 0.61081 0.63702 0.64828 Alpha virt. eigenvalues -- 0.65615 0.66085 0.71683 0.73289 0.76723 Alpha virt. eigenvalues -- 0.83294 0.85249 0.85694 0.86750 0.87677 Alpha virt. eigenvalues -- 0.90711 0.91017 0.93845 0.94475 0.96803 Alpha virt. eigenvalues -- 1.04669 1.06102 1.07644 1.16832 1.23539 Alpha virt. eigenvalues -- 1.34780 1.36543 1.41147 1.49505 1.51541 Alpha virt. eigenvalues -- 1.58305 1.62100 1.72410 1.75304 1.85141 Alpha virt. eigenvalues -- 1.87248 1.87527 1.93257 1.96231 2.00913 Alpha virt. eigenvalues -- 2.04286 2.06403 2.16610 2.19664 2.21809 Alpha virt. eigenvalues -- 2.23965 2.33846 2.36169 2.39495 2.51278 Alpha virt. eigenvalues -- 2.54002 2.56766 2.61869 2.67866 2.69148 Alpha virt. eigenvalues -- 2.74927 2.96039 3.20056 4.09491 4.16574 Alpha virt. eigenvalues -- 4.17129 4.36366 4.39083 4.62041 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18065 -10.17818 1 1 C 1S 0.01529 0.01688 0.13473 0.97061 -0.11748 2 2S 0.00049 0.00064 0.00664 0.04834 -0.00632 3 2PX 0.00014 0.00007 0.00000 -0.00016 -0.00021 4 2PY 0.00014 0.00001 0.00000 -0.00015 0.00021 5 2PZ 0.00000 0.00003 0.00001 -0.00004 0.00002 6 3S 0.00302 0.00522 -0.00130 -0.01523 0.00521 7 3PX -0.00189 -0.00171 0.00004 0.00011 0.00117 8 3PY -0.00119 -0.00219 0.00003 0.00259 -0.00153 9 3PZ -0.00024 -0.00038 0.00010 0.00034 -0.00010 10 4XX -0.00043 -0.00042 -0.00121 -0.00899 0.00090 11 4YY -0.00022 -0.00027 -0.00127 -0.00908 0.00098 12 4ZZ -0.00032 -0.00026 -0.00134 -0.00932 0.00100 13 4XY -0.00008 -0.00011 -0.00004 -0.00015 0.00002 14 4XZ -0.00002 -0.00006 -0.00001 0.00003 -0.00001 15 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 16 2 C 1S 0.00047 0.00101 0.03103 0.15424 0.68825 17 2S -0.00013 0.00018 0.00138 0.00707 0.03421 18 2PX 0.00011 0.00000 0.00005 0.00034 -0.00010 19 2PY 0.00001 -0.00004 0.00008 -0.00018 0.00007 20 2PZ 0.00000 0.00005 0.00002 0.00001 0.00000 21 3S 0.00043 -0.00280 -0.00029 0.00416 -0.00811 22 3PX -0.00016 0.00131 0.00017 -0.00285 0.00128 23 3PY 0.00031 0.00148 0.00008 0.00030 -0.00071 24 3PZ 0.00000 0.00014 -0.00004 -0.00024 0.00010 25 4XX 0.00000 0.00005 -0.00032 -0.00170 -0.00647 26 4YY 0.00002 0.00002 -0.00035 -0.00173 -0.00677 27 4ZZ -0.00010 0.00005 -0.00035 -0.00166 -0.00673 28 4XY -0.00004 -0.00001 0.00005 0.00004 -0.00006 29 4XZ 0.00001 0.00002 -0.00001 0.00001 0.00004 30 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 31 3 C 1S 0.00051 -0.00099 0.15630 -0.01247 0.69571 32 2S -0.00012 -0.00018 0.00715 -0.00061 0.03458 33 2PX 0.00011 0.00000 0.00034 -0.00004 -0.00010 34 2PY -0.00001 -0.00004 0.00015 -0.00013 -0.00007 35 2PZ 0.00000 0.00005 -0.00002 -0.00001 0.00000 36 3S 0.00032 0.00281 0.00393 -0.00143 -0.00830 37 3PX -0.00010 -0.00131 -0.00269 0.00094 0.00132 38 3PY -0.00038 0.00147 -0.00031 0.00000 0.00068 39 3PZ -0.00001 0.00014 0.00025 -0.00002 -0.00010 40 4XX 0.00000 -0.00005 -0.00172 0.00016 -0.00653 41 4YY 0.00002 -0.00002 -0.00176 0.00013 -0.00683 42 4ZZ -0.00010 -0.00005 -0.00169 0.00012 -0.00680 43 4XY 0.00004 -0.00001 -0.00006 -0.00004 0.00007 44 4XZ -0.00001 0.00002 -0.00001 0.00001 -0.00004 45 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00002 46 4 C 1S 0.01597 -0.01625 0.97028 -0.13770 -0.11815 47 2S 0.00051 -0.00062 0.04830 -0.00693 -0.00636 48 2PX 0.00015 -0.00007 -0.00016 0.00004 -0.00021 49 2PY -0.00014 0.00000 0.00015 -0.00004 -0.00021 50 2PZ 0.00000 0.00003 0.00004 -0.00002 -0.00002 51 3S 0.00324 -0.00509 -0.01500 0.00294 0.00529 52 3PX -0.00196 0.00163 0.00012 0.00001 0.00118 53 3PY 0.00128 -0.00214 -0.00250 0.00068 0.00157 54 3PZ 0.00025 -0.00037 -0.00036 -0.00001 0.00010 55 4XX -0.00045 0.00040 -0.00898 0.00131 0.00090 56 4YY -0.00024 0.00026 -0.00908 0.00128 0.00098 57 4ZZ -0.00034 0.00025 -0.00933 0.00128 0.00101 58 4XY 0.00008 -0.00011 0.00015 -0.00001 -0.00002 59 4XZ 0.00003 -0.00005 -0.00003 0.00002 0.00001 60 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 61 5 H 1S -0.00007 -0.00004 -0.00006 -0.00041 0.00003 62 2S 0.00034 0.00030 0.00026 0.00142 0.00009 63 6 H 1S -0.00003 -0.00007 -0.00004 -0.00005 -0.00031 64 2S 0.00011 -0.00039 0.00011 0.00073 0.00115 65 7 H 1S -0.00004 0.00007 -0.00006 -0.00003 -0.00032 66 2S 0.00010 0.00040 0.00073 -0.00010 0.00115 67 8 H 1S -0.00008 0.00004 -0.00041 0.00006 0.00004 68 2S 0.00035 -0.00028 0.00144 -0.00014 0.00010 69 9 C 1S 0.71621 -0.68752 -0.02259 0.00388 0.00214 70 2S 0.03598 -0.03505 -0.00136 0.00014 0.00006 71 2PX 0.00007 -0.00004 -0.00023 -0.00003 -0.00004 72 2PY -0.00004 -0.00005 0.00004 -0.00011 0.00001 73 2PZ 0.00003 0.00003 0.00007 -0.00010 -0.00002 74 3S -0.01118 0.01889 0.00431 -0.00134 -0.00063 75 3PX -0.00096 0.00148 0.00216 -0.00033 -0.00027 76 3PY 0.00114 0.00227 -0.00016 0.00007 -0.00001 77 3PZ -0.00014 -0.00089 -0.00032 0.00067 0.00014 78 4XX -0.00655 0.00608 -0.00012 0.00001 0.00004 79 4YY -0.00675 0.00590 -0.00004 0.00000 0.00002 80 4ZZ -0.00647 0.00600 0.00012 -0.00006 -0.00004 81 4XY 0.00003 0.00001 0.00019 -0.00001 -0.00004 82 4XZ 0.00002 -0.00006 0.00005 0.00001 -0.00002 83 4YZ 0.00009 0.00002 -0.00005 -0.00001 0.00002 84 10 H 1S -0.00007 -0.00025 -0.00023 -0.00003 0.00001 85 2S 0.00209 -0.00187 0.00044 -0.00032 -0.00008 86 11 H 1S -0.00006 -0.00018 -0.00007 0.00008 0.00002 87 2S 0.00181 -0.00202 0.00025 0.00032 0.00007 88 12 C 1S 0.68734 0.71639 -0.00248 -0.02278 0.00213 89 2S 0.03451 0.03650 -0.00024 -0.00134 0.00006 90 2PX 0.00006 0.00004 -0.00009 -0.00021 -0.00004 91 2PY 0.00004 -0.00005 0.00010 -0.00007 -0.00001 92 2PZ -0.00004 0.00003 0.00007 -0.00009 0.00002 93 3S -0.01040 -0.01933 -0.00010 0.00451 -0.00060 94 3PX -0.00090 -0.00152 0.00027 0.00217 -0.00026 95 3PY -0.00123 0.00222 -0.00002 0.00018 0.00000 96 3PZ 0.00017 -0.00088 -0.00055 0.00049 -0.00013 97 4XX -0.00630 -0.00634 -0.00002 -0.00011 0.00004 98 4YY -0.00650 -0.00617 -0.00001 -0.00004 0.00002 99 4ZZ -0.00622 -0.00626 -0.00003 0.00013 -0.00004 100 4XY -0.00003 0.00001 -0.00004 -0.00018 0.00004 101 4XZ -0.00002 -0.00006 -0.00002 -0.00004 0.00002 102 4YZ 0.00009 -0.00002 -0.00003 -0.00005 0.00002 103 13 H 1S -0.00006 0.00018 0.00005 -0.00009 0.00002 104 2S 0.00173 0.00210 0.00038 0.00015 0.00007 105 14 H 1S -0.00008 0.00025 -0.00009 -0.00021 0.00001 106 2S 0.00201 0.00195 -0.00018 0.00051 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17786 -0.83032 -0.73572 -0.73538 -0.61221 1 1 C 1S -0.10541 -0.09345 0.01143 -0.12726 -0.01627 2 2S -0.00573 0.17798 -0.02221 0.24796 0.03181 3 2PX -0.00014 0.00905 -0.11101 0.01751 0.17697 4 2PY 0.00016 -0.05392 0.01186 -0.01949 -0.00984 5 2PZ -0.00001 -0.00478 -0.00844 -0.00430 0.02481 6 3S 0.00860 0.11453 -0.02035 0.19672 0.04509 7 3PX 0.00107 -0.00190 -0.01991 -0.00125 0.04360 8 3PY -0.00329 -0.00371 0.00465 0.00216 -0.00771 9 3PZ -0.00016 -0.00038 -0.00142 -0.00037 0.00629 10 4XX 0.00068 0.00322 0.00222 0.00277 -0.00228 11 4YY 0.00078 0.00207 -0.00009 0.00072 0.00002 12 4ZZ 0.00089 -0.00996 0.00144 -0.01212 -0.00186 13 4XY 0.00005 -0.00092 0.00960 -0.00170 -0.00825 14 4XZ -0.00003 0.00143 0.00125 0.00181 -0.00177 15 4YZ -0.00001 0.00130 0.00065 0.00176 -0.00138 16 2 C 1S 0.69801 -0.09460 0.10535 -0.07303 -0.08168 17 2S 0.03526 0.18050 -0.20579 0.14497 0.16628 18 2PX -0.00019 -0.05320 -0.00264 -0.06321 -0.01281 19 2PY -0.00030 -0.02132 0.04195 0.08177 0.10008 20 2PZ -0.00003 -0.00606 0.00474 0.00063 0.01323 21 3S -0.01781 0.11778 -0.14931 0.09528 0.12216 22 3PX 0.00408 -0.00427 -0.01000 0.01035 0.02882 23 3PY 0.00310 -0.00420 0.00804 0.01900 0.02990 24 3PZ 0.00057 -0.00032 0.00009 0.00161 0.00662 25 4XX -0.00626 0.00286 0.00119 0.00648 0.00382 26 4YY -0.00611 0.00287 -0.00530 -0.00707 -0.00766 27 4ZZ -0.00654 -0.01027 0.01043 -0.00658 -0.00662 28 4XY -0.00016 -0.00053 -0.00099 -0.00509 0.00014 29 4XZ 0.00000 0.00116 -0.00114 0.00110 0.00079 30 4YZ 0.00006 0.00143 -0.00213 -0.00019 -0.00006 31 3 C 1S -0.69069 -0.09459 0.10791 0.06920 0.08166 32 2S -0.03490 0.18049 -0.21088 -0.13749 -0.16624 33 2PX 0.00019 -0.05322 -0.00031 0.06317 0.01272 34 2PY -0.00030 0.02127 -0.03898 0.08329 0.10013 35 2PZ -0.00003 0.00606 -0.00472 0.00081 0.01323 36 3S 0.01772 0.11777 -0.15265 -0.08985 -0.12213 37 3PX -0.00407 -0.00427 -0.01035 -0.01001 -0.02885 38 3PY 0.00310 0.00419 -0.00736 0.01927 0.02988 39 3PZ 0.00057 0.00032 -0.00004 0.00161 0.00661 40 4XX 0.00619 0.00285 0.00096 -0.00651 -0.00383 41 4YY 0.00603 0.00287 -0.00504 0.00724 0.00766 42 4ZZ 0.00647 -0.01027 0.01066 0.00620 0.00662 43 4XY -0.00016 0.00053 0.00081 -0.00514 0.00012 44 4XZ 0.00000 -0.00116 0.00118 0.00105 0.00078 45 4YZ -0.00006 0.00143 -0.00212 0.00027 0.00007 46 4 C 1S 0.10384 -0.09344 0.01601 0.12676 0.01630 47 2S 0.00564 0.17795 -0.03113 -0.24700 -0.03187 48 2PX 0.00014 0.00900 -0.11155 -0.01349 -0.17694 49 2PY 0.00015 0.05393 -0.01268 -0.01907 -0.01002 50 2PZ -0.00001 0.00480 0.00828 -0.00463 0.02480 51 3S -0.00854 0.11453 -0.02742 -0.19586 -0.04513 52 3PX -0.00106 -0.00190 -0.01984 0.00196 -0.04358 53 3PY -0.00327 0.00372 -0.00459 0.00232 -0.00774 54 3PZ -0.00016 0.00039 0.00140 -0.00043 0.00629 55 4XX -0.00067 0.00322 0.00214 -0.00285 0.00230 56 4YY -0.00077 0.00207 -0.00014 -0.00072 -0.00004 57 4ZZ -0.00088 -0.00996 0.00188 0.01206 0.00186 58 4XY 0.00005 0.00093 -0.00965 -0.00136 -0.00825 59 4XZ -0.00003 -0.00143 -0.00119 0.00186 -0.00178 60 4YZ 0.00001 0.00130 0.00059 -0.00178 0.00138 61 5 H 1S 0.00007 0.03730 -0.00244 0.07620 0.00674 62 2S 0.00029 0.00380 -0.00112 0.01653 0.00273 63 6 H 1S -0.00031 0.03719 -0.06305 0.04049 0.07810 64 2S 0.00038 0.00395 -0.01380 0.00203 0.02240 65 7 H 1S 0.00030 0.03719 -0.06447 -0.03819 -0.07808 66 2S -0.00037 0.00395 -0.01387 -0.00153 -0.02239 67 8 H 1S -0.00007 0.03729 -0.00519 -0.07605 -0.00678 68 2S -0.00029 0.00380 -0.00171 -0.01648 -0.00275 69 9 C 1S -0.00157 -0.08889 -0.10918 0.06692 -0.09970 70 2S -0.00028 0.16582 0.21140 -0.12904 0.20106 71 2PX 0.00004 0.03810 -0.02388 -0.04451 -0.01749 72 2PY 0.00000 0.01955 0.04093 0.06512 -0.09942 73 2PZ 0.00002 -0.01076 -0.00823 0.00057 0.02958 74 3S 0.00343 0.13040 0.18191 -0.11265 0.19908 75 3PX 0.00111 0.00739 -0.01065 -0.00672 -0.01095 76 3PY 0.00059 0.00399 0.00555 0.01475 -0.03774 77 3PZ -0.00049 0.00116 -0.00159 -0.00200 0.01320 78 4XX -0.00009 0.00180 -0.00544 -0.00600 -0.00043 79 4YY -0.00005 0.00131 0.00364 0.00669 -0.01030 80 4ZZ -0.00004 -0.00319 0.00004 0.00075 0.00400 81 4XY 0.00001 -0.00046 0.00181 0.00404 0.00253 82 4XZ -0.00002 -0.00094 0.00128 0.00097 0.00145 83 4YZ -0.00004 -0.00087 -0.00154 -0.00240 0.00407 84 10 H 1S -0.00010 0.04225 0.06582 -0.04009 0.09247 85 2S 0.00014 0.00201 0.01511 -0.00619 0.03350 86 11 H 1S -0.00008 0.03979 0.06981 -0.04182 0.09369 87 2S -0.00012 0.00520 0.01502 -0.00901 0.03607 88 12 C 1S 0.00160 -0.08890 -0.11152 -0.06293 0.09968 89 2S 0.00028 0.16584 0.21591 0.12131 -0.20103 90 2PX -0.00004 0.03813 -0.02221 0.04528 0.01756 91 2PY 0.00000 -0.01950 -0.03859 0.06662 -0.09944 92 2PZ 0.00002 0.01076 0.00824 0.00027 0.02957 93 3S -0.00344 0.13042 0.18585 0.10600 -0.19904 94 3PX -0.00112 0.00741 -0.01039 0.00709 0.01098 95 3PY 0.00059 -0.00398 -0.00503 0.01495 -0.03773 96 3PZ -0.00049 -0.00116 0.00152 -0.00205 0.01319 97 4XX 0.00009 0.00180 -0.00522 0.00619 0.00042 98 4YY 0.00005 0.00131 0.00340 -0.00681 0.01031 99 4ZZ 0.00004 -0.00319 0.00001 -0.00075 -0.00400 100 4XY 0.00001 0.00047 -0.00168 0.00412 0.00251 101 4XZ -0.00002 0.00094 -0.00124 0.00101 0.00146 102 4YZ 0.00004 -0.00087 -0.00145 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0.02167 -0.00170 0.06892 32 2S -0.25980 -0.14759 -0.12192 -0.12395 -0.12090 33 2PX -0.12296 0.40763 0.20026 0.30905 0.09492 34 2PY -0.12392 0.32765 -0.02904 0.35824 -0.04425 35 2PZ 0.01396 -0.00149 -0.02686 0.01024 -0.01964 36 3S 2.80913 -1.17750 -0.94711 -0.19987 -2.16217 37 3PX -1.68245 0.58403 0.38073 0.92172 0.91736 38 3PY 0.31168 0.23175 0.46236 1.51702 -0.71975 39 3PZ 0.16326 -0.06161 -0.01659 0.13953 -0.13583 40 4XX 0.48009 -0.20628 -0.52556 -0.62827 0.36443 41 4YY -0.13522 -0.13673 0.29274 0.50889 -0.49479 42 4ZZ -0.39245 0.27675 0.15112 0.06872 0.33067 43 4XY 0.16899 -0.45982 -0.09861 -0.50905 -0.63056 44 4XZ -0.11226 0.08326 0.08940 -0.01959 -0.07713 45 4YZ -0.01738 0.14821 -0.00390 0.07880 -0.07715 46 4 C 1S 0.05976 -0.05431 0.01267 -0.00388 -0.04819 47 2S 0.08041 0.15233 0.01981 0.19189 0.07412 48 2PX -0.15889 0.29364 0.30352 0.41218 0.17712 49 2PY -0.20593 0.20780 0.06083 0.18960 0.08338 50 2PZ -0.00644 0.01002 -0.01985 -0.01447 -0.00173 51 3S -3.00434 1.35908 0.16028 0.73298 1.78578 52 3PX -0.05309 0.58063 1.00640 1.43776 -0.17038 53 3PY -1.22295 0.57051 0.00320 0.05765 0.85198 54 3PZ -0.16885 0.05310 -0.07932 -0.22457 0.09906 55 4XX -0.21414 0.68316 -0.29681 0.13801 0.62316 56 4YY -0.23465 -0.34846 0.40835 0.04628 -0.50567 57 4ZZ 0.39394 -0.41749 0.00526 -0.09944 -0.22911 58 4XY -0.03692 0.42151 0.68161 0.68656 -0.05363 59 4XZ -0.00380 0.05540 0.10094 0.02805 -0.13887 60 4YZ -0.10757 -0.00840 0.01541 -0.08036 -0.01789 61 5 H 1S -0.15165 0.16028 -0.21723 0.04086 -0.22394 62 2S 0.31305 0.03269 0.09616 0.00745 -0.04010 63 6 H 1S 0.09961 -0.06212 0.18078 0.00706 0.29052 64 2S -0.38862 -0.07372 -0.10637 0.01249 0.09948 65 7 H 1S -0.09991 -0.06192 0.18085 -0.00712 -0.29054 66 2S 0.38837 -0.07488 -0.10628 -0.01250 -0.09950 67 8 H 1S 0.15226 0.15976 -0.21710 -0.04074 0.22385 68 2S -0.31279 0.03371 0.09604 -0.00743 0.04000 69 9 C 1S 0.01119 0.01254 -0.04064 0.00201 0.04647 70 2S -0.19463 -0.01754 0.10954 0.00226 0.02320 71 2PX 0.11360 -0.07589 0.20462 0.12037 -0.13442 72 2PY -0.23076 0.09863 -0.09639 -0.14942 0.06500 73 2PZ 0.03778 0.01882 -0.03736 0.00373 0.02632 74 3S 0.75602 -0.15869 0.76879 0.22385 -1.45290 75 3PX 0.72148 -0.11597 0.38364 0.52994 -0.40339 76 3PY -0.60497 -0.11382 -0.26334 -0.77408 -0.05177 77 3PZ -0.04613 -0.12832 -0.08940 0.06948 0.15610 78 4XX 0.56004 0.09284 0.19190 0.36859 0.01741 79 4YY -0.60218 -0.15825 -0.08284 -0.36418 -0.05973 80 4ZZ 0.13278 0.12304 -0.19628 0.02668 0.16541 81 4XY -0.09217 0.16209 -0.33437 -0.12329 0.36788 82 4XZ -0.09045 0.11305 -0.17909 -0.07474 0.03773 83 4YZ 0.25632 -0.16035 0.04711 0.14784 0.00304 84 10 H 1S -0.07845 -0.01088 0.00518 -0.03290 0.01149 85 2S 0.04010 0.05783 0.00893 0.00775 0.02601 86 11 H 1S -0.10664 -0.08041 0.07911 -0.01900 -0.03142 87 2S -0.03538 0.00373 0.01534 0.02216 0.12839 88 12 C 1S -0.01112 0.01263 -0.04064 -0.00200 -0.04647 89 2S 0.19446 -0.01820 0.10974 -0.00238 -0.02319 90 2PX -0.11375 -0.07536 0.20453 -0.12029 0.13439 91 2PY -0.23131 -0.09765 0.09655 -0.14959 0.06522 92 2PZ 0.03770 -0.01899 0.03736 0.00371 0.02632 93 3S -0.75721 -0.15749 0.76829 -0.22405 1.45299 94 3PX -0.72153 -0.11337 0.38300 -0.52916 0.40353 95 3PY -0.60555 0.11690 0.26361 -0.77474 -0.05137 96 3PZ -0.04570 0.12829 0.08922 0.06980 0.15580 97 4XX -0.55962 0.09561 0.19105 -0.36838 -0.01813 98 4YY 0.60138 -0.16136 -0.08189 0.36396 0.06050 99 4ZZ -0.13212 0.12384 -0.19642 -0.02662 -0.16541 100 4XY -0.09449 -0.16138 0.33485 -0.12438 0.36784 101 4XZ -0.09061 -0.11243 0.17889 -0.07456 0.03766 102 4YZ -0.25721 -0.15919 0.04712 -0.14795 -0.00307 103 13 H 1S 0.10635 -0.08078 0.07922 0.01892 0.03145 104 2S 0.03538 0.00363 0.01531 -0.02220 -0.12834 105 14 H 1S 0.07834 -0.01118 0.00524 0.03294 -0.01152 106 2S -0.03990 0.05802 0.00888 -0.00771 -0.02609 101 102 103 104 105 V V V V V Eigenvalues -- 4.09491 4.16574 4.17129 4.36366 4.39083 1 1 C 1S -0.16088 0.29521 -0.13916 -0.26720 -0.05301 2 2S 1.13915 -1.82442 0.78536 1.55324 0.20411 3 2PX 0.08434 -0.01685 -0.17219 -0.03300 -0.17197 4 2PY -0.06923 -0.04798 0.06429 0.14177 0.07180 5 2PZ -0.00121 -0.00951 -0.00278 0.01208 -0.01318 6 3S 0.21837 -0.92468 0.64873 1.75713 0.49598 7 3PX 0.00096 -0.00654 0.23904 -0.07639 0.29194 8 3PY 0.06493 0.08789 -0.13460 -0.38662 -0.17249 9 3PZ -0.01154 0.00368 -0.01990 -0.05642 0.02452 10 4XX -0.56047 1.14212 -0.55147 -1.27942 -0.26058 11 4YY -0.63424 1.13930 -0.56749 -1.03619 -0.20584 12 4ZZ -0.62108 1.14452 -0.50792 -1.00086 -0.17240 13 4XY -0.02970 -0.02919 0.16102 0.00747 0.14294 14 4XZ 0.00874 0.00431 0.01750 -0.02198 0.01267 15 4YZ 0.00426 0.00617 0.02700 -0.01573 -0.00509 16 2 C 1S -0.26877 0.14391 0.19115 0.08653 0.24381 17 2S 1.78545 -0.95368 -1.03414 -0.44314 -1.42749 18 2PX -0.01788 0.10126 -0.15748 -0.15358 -0.11868 19 2PY -0.03940 -0.14669 0.06987 0.10586 -0.06548 20 2PZ -0.00564 -0.00248 -0.00427 -0.00539 -0.02450 21 3S 0.60001 -0.35877 -0.90225 -0.74362 -1.74778 22 3PX 0.03716 -0.03775 0.24624 0.23489 0.34932 23 3PY 0.01703 0.14261 -0.04504 -0.03066 0.16207 24 3PZ 0.00817 -0.00058 0.03338 0.02562 0.04591 25 4XX -1.07665 0.45304 0.81945 0.45166 1.00440 26 4YY -0.95402 0.63380 0.64835 0.35851 1.15924 27 4ZZ -1.03923 0.57072 0.73286 0.30062 0.90405 28 4XY -0.00677 0.05348 -0.07812 -0.12355 -0.10731 29 4XZ -0.00892 0.00125 0.00382 0.01384 -0.00875 30 4YZ 0.01471 0.01797 -0.01872 -0.00939 0.02273 31 3 C 1S -0.26880 -0.14284 0.19192 0.08638 -0.24387 32 2S 1.78566 0.94781 -1.03930 -0.44224 1.42778 33 2PX -0.01796 -0.10189 -0.15689 -0.15341 0.11885 34 2PY 0.03935 -0.14717 -0.06928 -0.10608 -0.06529 35 2PZ 0.00562 -0.00247 0.00427 0.00533 -0.02449 36 3S 0.60013 0.35382 -0.90390 -0.74271 1.74842 37 3PX 0.03717 0.03890 0.24576 0.23472 -0.34977 38 3PY -0.01690 0.14288 0.04473 0.03093 0.16166 39 3PZ -0.00814 -0.00080 -0.03333 -0.02558 0.04588 40 4XX -1.07678 -0.44860 0.82179 0.45082 -1.00448 41 4YY -0.95413 -0.63006 0.65193 0.35803 -1.15970 42 4ZZ -1.03936 -0.56661 0.73590 0.30008 -0.90425 43 4XY 0.00662 0.05413 0.07805 0.12362 -0.10715 44 4XZ 0.00890 0.00128 -0.00377 -0.01380 -0.00874 45 4YZ 0.01472 -0.01806 -0.01862 -0.00938 -0.02273 46 4 C 1S -0.16097 -0.29587 -0.13764 -0.26718 0.05317 47 2S 1.13967 1.82806 0.77603 1.55320 -0.20496 48 2PX 0.08425 0.01597 -0.17223 -0.03276 0.17188 49 2PY 0.06930 -0.04833 -0.06425 -0.14176 0.07211 50 2PZ 0.00121 -0.00952 0.00281 -0.01215 -0.01314 51 3S 0.21868 0.92804 0.64378 1.75684 -0.49737 52 3PX 0.00104 0.00772 0.23889 -0.07700 -0.29170 53 3PY -0.06490 0.08874 0.13421 0.38643 -0.17328 54 3PZ 0.01158 0.00391 0.01990 0.05658 0.02445 55 4XX -0.56085 -1.14471 -0.54533 -1.27930 0.26108 56 4YY -0.63451 -1.14204 -0.56198 -1.03611 0.20671 57 4ZZ -0.62142 -1.14694 -0.50204 -1.00082 0.17297 58 4XY 0.02978 -0.03004 -0.16085 -0.00771 0.14299 59 4XZ -0.00874 0.00422 -0.01760 0.02201 0.01272 60 4YZ 0.00428 -0.00601 0.02702 -0.01571 0.00512 61 5 H 1S 0.08173 -0.12121 0.07296 0.07891 0.02864 62 2S -0.14586 0.20273 -0.08941 -0.14048 -0.00942 63 6 H 1S 0.12410 -0.05431 -0.07371 -0.03069 -0.07094 64 2S -0.23408 0.08923 0.08384 0.04328 0.13597 65 7 H 1S 0.12413 0.05390 -0.07400 -0.03065 0.07098 66 2S -0.23409 -0.08874 0.08442 0.04316 -0.13600 67 8 H 1S 0.08175 0.12154 0.07231 0.07887 -0.02868 68 2S -0.14591 -0.20306 -0.08845 -0.14045 0.00942 69 9 C 1S -0.10935 -0.10240 -0.26770 0.21121 0.25148 70 2S 0.65583 0.48327 1.46445 -1.14550 -1.35218 71 2PX 0.04869 0.05334 -0.01468 0.09646 0.02194 72 2PY 0.00697 -0.06328 0.02097 -0.03419 0.06110 73 2PZ -0.00101 -0.02264 -0.00835 -0.00719 -0.01438 74 3S 0.37578 0.49334 1.04197 -1.31532 -1.70436 75 3PX -0.07360 -0.07402 -0.01518 -0.23949 -0.01025 76 3PY -0.07784 0.08787 -0.10014 0.06723 -0.11132 77 3PZ -0.06356 0.06815 0.02970 -0.05071 0.00413 78 4XX -0.38029 -0.24433 -0.98939 0.92842 0.91025 79 4YY -0.36723 -0.38789 -0.88770 0.76230 1.07973 80 4ZZ -0.42447 -0.39313 -1.04168 0.77995 0.93599 81 4XY -0.04472 -0.08145 -0.02216 -0.11026 -0.00128 82 4XZ -0.01352 -0.02402 -0.01680 -0.03964 0.00475 83 4YZ -0.00637 0.02830 -0.02395 0.06203 -0.05238 84 10 H 1S 0.06055 0.02653 0.09161 -0.00669 -0.01737 85 2S -0.11503 -0.19344 -0.31290 0.20067 0.29509 86 11 H 1S 0.02636 0.02716 0.07558 -0.03950 -0.02448 87 2S -0.16217 -0.10035 -0.26430 0.15543 0.27026 88 12 C 1S -0.10930 0.10106 -0.26821 0.21102 -0.25167 89 2S 0.65551 -0.47589 1.46687 -1.14442 1.35311 90 2PX 0.04868 -0.05338 -0.01439 0.09645 -0.02208 91 2PY -0.00693 -0.06347 -0.02067 0.03435 0.06107 92 2PZ 0.00101 -0.02260 0.00847 0.00716 -0.01439 93 3S 0.37558 -0.48816 1.04420 -1.31427 1.70556 94 3PX -0.07357 0.07380 -0.01574 -0.23954 0.01067 95 3PY 0.07781 0.08848 0.09977 -0.06746 -0.11129 96 3PZ 0.06353 0.06810 -0.03009 0.05076 0.00413 97 4XX -0.38020 0.23949 -0.99064 0.92754 -0.91101 98 4YY -0.36691 0.38326 -0.88957 0.76172 -1.08039 99 4ZZ -0.42427 0.38788 -1.04364 0.77924 -0.93669 100 4XY 0.04468 -0.08155 0.02245 0.11050 -0.00112 101 4XZ 0.01350 -0.02387 0.01694 0.03952 0.00466 102 4YZ -0.00638 -0.02844 -0.02380 0.06210 0.05233 103 13 H 1S 0.02634 -0.02679 0.07573 -0.03950 0.02453 104 2S 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106 2S 0.06164 -0.00231 -0.00235 0.00641 0.00000 101 102 103 104 105 101 4XZ 0.00094 102 4YZ 0.00000 0.00066 103 13 H 1S 0.00214 0.00099 0.21418 104 2S 0.00050 0.00022 0.11420 0.15838 105 14 H 1S 0.00083 0.00021 -0.00043 -0.00719 0.21302 106 2S 0.00025 0.00006 -0.00757 -0.02265 0.11494 106 106 2S 0.16675 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70819 3 2PX 0.74664 4 2PY 0.73949 5 2PZ 0.56640 6 3S 0.52842 7 3PX 0.17777 8 3PY 0.23340 9 3PZ 0.41769 10 4XX 0.00061 11 4YY 0.01391 12 4ZZ -0.02389 13 4XY 0.00956 14 4XZ 0.00670 15 4YZ 0.00182 16 2 C 1S 1.99184 17 2S 0.70837 18 2PX 0.76082 19 2PY 0.73432 20 2PZ 0.57778 21 3S 0.50170 22 3PX 0.19964 23 3PY 0.19939 24 3PZ 0.43311 25 4XX 0.01115 26 4YY 0.00135 27 4ZZ -0.02373 28 4XY 0.01178 29 4XZ 0.00374 30 4YZ 0.00530 31 3 C 1S 1.99184 32 2S 0.70838 33 2PX 0.76080 34 2PY 0.73437 35 2PZ 0.57777 36 3S 0.50169 37 3PX 0.19968 38 3PY 0.19933 39 3PZ 0.43311 40 4XX 0.01117 41 4YY 0.00135 42 4ZZ -0.02373 43 4XY 0.01177 44 4XZ 0.00373 45 4YZ 0.00530 46 4 C 1S 1.99186 47 2S 0.70819 48 2PX 0.74656 49 2PY 0.73953 50 2PZ 0.56639 51 3S 0.52846 52 3PX 0.17773 53 3PY 0.23346 54 3PZ 0.41769 55 4XX 0.00061 56 4YY 0.01392 57 4ZZ -0.02389 58 4XY 0.00955 59 4XZ 0.00669 60 4YZ 0.00182 61 5 H 1S 0.53327 62 2S 0.34184 63 6 H 1S 0.53372 64 2S 0.34369 65 7 H 1S 0.53373 66 2S 0.34367 67 8 H 1S 0.53324 68 2S 0.34187 69 9 C 1S 1.99209 70 2S 0.67956 71 2PX 0.70642 72 2PY 0.69335 73 2PZ 0.70843 74 3S 0.59897 75 3PX 0.30008 76 3PY 0.25679 77 3PZ 0.33748 78 4XX 0.00060 79 4YY -0.00258 80 4ZZ 0.00641 81 4XY 0.00979 82 4XZ 0.00713 83 4YZ 0.00530 84 10 H 1S 0.52385 85 2S 0.32854 86 11 H 1S 0.52696 87 2S 0.33318 88 12 C 1S 1.99209 89 2S 0.67957 90 2PX 0.70645 91 2PY 0.69335 92 2PZ 0.70845 93 3S 0.59895 94 3PX 0.30015 95 3PY 0.25671 96 3PZ 0.33746 97 4XX 0.00060 98 4YY -0.00258 99 4ZZ 0.00641 100 4XY 0.00979 101 4XZ 0.00714 102 4YZ 0.00530 103 13 H 1S 0.52697 104 2S 0.33316 105 14 H 1S 0.52385 106 2S 0.32853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922779 0.670292 -0.031660 -0.037656 0.361656 -0.049853 2 C 0.670292 4.825943 0.429147 -0.031664 -0.035669 0.361990 3 C -0.031660 0.429147 4.825954 0.670257 0.005229 -0.049169 4 C -0.037656 -0.031664 0.670257 4.922821 0.000227 0.006192 5 H 0.361656 -0.035669 0.005229 0.000227 0.604655 -0.007569 6 H -0.049853 0.361990 -0.049169 0.006192 -0.007569 0.615788 7 H 0.006191 -0.049164 0.361997 -0.049853 -0.000167 -0.005762 8 H 0.000227 0.005229 -0.035671 0.361644 0.000012 -0.000167 9 C -0.028680 -0.028930 -0.030621 0.372506 0.004290 -0.000089 10 H 0.001170 0.003186 -0.006247 -0.041558 -0.000053 0.000013 11 H 0.003498 0.000789 0.002295 -0.030331 -0.000150 0.000009 12 C 0.372511 -0.030623 -0.028936 -0.028669 -0.055447 0.006350 13 H -0.030339 0.002294 0.000788 0.003499 -0.004138 -0.000145 14 H -0.041569 -0.006246 0.003187 0.001168 0.002230 -0.000180 7 8 9 10 11 12 1 C 0.006191 0.000227 -0.028680 0.001170 0.003498 0.372511 2 C -0.049164 0.005229 -0.028930 0.003186 0.000789 -0.030623 3 C 0.361997 -0.035671 -0.030621 -0.006247 0.002295 -0.028936 4 C -0.049853 0.361644 0.372506 -0.041558 -0.030331 -0.028669 5 H -0.000167 0.000012 0.004290 -0.000053 -0.000150 -0.055447 6 H -0.005762 -0.000167 -0.000089 0.000013 0.000009 0.006350 7 H 0.615766 -0.007568 0.006349 -0.000180 -0.000145 -0.000089 8 H -0.007568 0.604665 -0.055433 0.002227 -0.004134 0.004289 9 C 0.006349 -0.055433 5.040210 0.360173 0.365527 0.362471 10 H -0.000180 0.002227 0.360173 0.609638 -0.037872 -0.035400 11 H -0.000145 -0.004134 0.365527 -0.037872 0.600993 -0.032531 12 C -0.000089 0.004289 0.362471 -0.035400 -0.032531 5.040204 13 H 0.000009 -0.000150 -0.032535 -0.009110 0.001303 0.365536 14 H 0.000013 -0.000053 -0.035403 0.006396 -0.009113 0.360160 13 14 1 C -0.030339 -0.041569 2 C 0.002294 -0.006246 3 C 0.000788 0.003187 4 C 0.003499 0.001168 5 H -0.004138 0.002230 6 H -0.000145 -0.000180 7 H 0.000009 0.000013 8 H -0.000150 -0.000053 9 C -0.032535 -0.035403 10 H -0.009110 0.006396 11 H 0.001303 -0.009113 12 C 0.365536 0.360160 13 H 0.600965 -0.037845 14 H -0.037845 0.609636 Mulliken charges: 1 1 C -0.118567 2 C -0.116574 3 C -0.116552 4 C -0.118582 5 H 0.124893 6 H 0.122591 7 H 0.122604 8 H 0.124883 9 C -0.299833 10 H 0.147617 11 H 0.139861 12 C -0.299828 13 H 0.139868 14 H 0.147619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006326 2 C 0.006017 3 C 0.006052 4 C 0.006301 9 C -0.012355 12 C -0.012341 Electronic spatial extent (au): = 510.9074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4274 Y= -0.0002 Z= 0.0005 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1733 YY= -34.7571 ZZ= -38.5351 XY= -0.0002 XZ= 0.0001 YZ= 0.4001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6486 YY= 1.0647 ZZ= -2.7132 XY= -0.0002 XZ= 0.0001 YZ= 0.4001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6564 YYY= -0.0005 ZZZ= 0.0008 XYY= -0.6952 XXY= 0.0021 XXZ= 0.0021 XZZ= -2.9748 YZZ= -0.0010 YYZ= 0.0023 XYZ= 0.4072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9822 YYYY= -298.6468 ZZZZ= -58.1407 XXXY= 0.0021 XXXZ= -0.0031 YYYX= -0.0082 YYYZ= 3.7618 ZZZX= 0.0013 ZZZY= -1.5737 XXYY= -104.0431 XXZZ= -65.0857 YYZZ= -66.6046 XXYZ= 2.9567 YYXZ= 0.0013 ZZXY= 0.0016 N-N= 2.183735248909D+02 E-N=-9.765319799621D+02 KE= 2.310714595648D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186317 15.882198 2 O -10.186117 15.887970 3 O -10.180662 15.878608 4 O -10.180649 15.878753 5 O -10.178177 15.878751 6 O -10.177857 15.886295 7 O -0.830322 1.424525 8 O -0.735724 1.479405 9 O -0.735375 1.570436 10 O -0.612211 1.435794 11 O -0.584465 1.399976 12 O -0.500030 0.935375 13 O -0.478307 1.209562 14 O -0.440883 1.000923 15 O -0.418726 1.378076 16 O -0.408697 1.207601 17 O -0.383850 1.203014 18 O -0.363584 1.065209 19 O -0.329060 1.375295 20 O -0.311840 1.341079 21 O -0.300717 1.026209 22 O -0.203253 1.190675 23 V -0.017207 1.267616 24 V 0.088386 1.112620 25 V 0.097571 1.114823 26 V 0.134108 0.915191 27 V 0.136987 1.050481 28 V 0.149963 1.000457 29 V 0.168562 1.266187 30 V 0.174842 1.226659 31 V 0.194435 1.177202 32 V 0.216049 1.086117 33 V 0.236945 1.438265 34 V 0.262696 1.660866 35 V 0.266388 1.447931 36 V 0.347044 1.431894 37 V 0.425291 1.886973 38 V 0.487086 1.512796 39 V 0.501698 1.713441 40 V 0.528898 1.953597 41 V 0.547207 1.769076 42 V 0.584224 2.162162 43 V 0.588225 1.974583 44 V 0.608591 2.151640 45 V 0.610806 2.059700 46 V 0.637021 2.108656 47 V 0.648279 2.477562 48 V 0.656152 2.009139 49 V 0.660853 2.312631 50 V 0.716829 2.239222 51 V 0.732890 2.198581 52 V 0.767232 2.558074 53 V 0.832938 2.604770 54 V 0.852493 2.739012 55 V 0.856941 2.494167 56 V 0.867501 2.719285 57 V 0.876770 2.633577 58 V 0.907108 2.702429 59 V 0.910167 2.464527 60 V 0.938445 2.609112 61 V 0.944747 2.675992 62 V 0.968034 2.497772 63 V 1.046688 2.081728 64 V 1.061024 2.260524 65 V 1.076436 2.200300 66 V 1.168322 2.278756 67 V 1.235394 2.286462 68 V 1.347803 2.475671 69 V 1.365429 2.406250 70 V 1.411474 2.460119 71 V 1.495047 2.629108 72 V 1.515408 2.709090 73 V 1.583054 2.714256 74 V 1.620998 2.787300 75 V 1.724102 3.066659 76 V 1.753040 2.803325 77 V 1.851414 3.071211 78 V 1.872480 3.153140 79 V 1.875267 3.142462 80 V 1.932570 3.326736 81 V 1.962315 3.505295 82 V 2.009126 3.468392 83 V 2.042858 3.295145 84 V 2.064031 3.407170 85 V 2.166105 3.491712 86 V 2.196641 3.570071 87 V 2.218089 3.541027 88 V 2.239651 3.488943 89 V 2.338461 3.662058 90 V 2.361692 3.714364 91 V 2.394949 3.749466 92 V 2.512776 3.905824 93 V 2.540021 4.147682 94 V 2.567663 3.887510 95 V 2.618689 4.105567 96 V 2.678665 4.283379 97 V 2.691484 4.612113 98 V 2.749271 4.434015 99 V 2.960390 4.843943 100 V 3.200561 4.950257 101 V 4.094909 10.158855 102 V 4.165736 10.207394 103 V 4.171287 10.224720 104 V 4.363662 10.191205 105 V 4.390833 10.253096 106 V 4.620410 10.358815 Total kinetic energy from orbitals= 2.310714595648D+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 0.001454143 -0.004574532 -0.003892011 2 6 -0.001048848 0.000078695 -0.001533103 3 6 -0.001080068 -0.000101157 0.001523776 4 6 0.001429547 0.004627043 0.003844832 5 1 0.004405902 -0.001385437 0.000322357 6 1 -0.001292952 -0.003309877 0.000445588 7 1 -0.001283078 0.003313347 -0.000428255 8 1 0.004397722 0.001336177 -0.000317451 9 6 -0.008367274 0.000097229 -0.004569798 10 1 0.000444696 -0.000071870 0.005033633 11 1 0.004455312 -0.002305044 -0.004600354 12 6 -0.008368190 -0.000062658 0.004590693 13 1 0.004435523 0.002296215 0.004614907 14 1 0.000417566 0.000061868 -0.005034814 ------------------------------------------------------------------- Cartesian Forces: Max 0.008368190 RMS 0.003371172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006640097 RMS 0.002401748 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.01266 0.01443 0.01667 0.02007 Eigenvalues --- 0.02027 0.02365 0.03704 0.03850 0.05425 Eigenvalues --- 0.05795 0.09485 0.09546 0.09665 0.12227 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21056 Eigenvalues --- 0.21199 0.21999 0.27765 0.31019 0.31648 Eigenvalues --- 0.32388 0.32390 0.32884 0.32887 0.35140 Eigenvalues --- 0.35142 0.35175 0.35183 0.35488 0.53768 Eigenvalues --- 0.55633 RFO step: Lambda=-2.17029304D-03 EMin= 5.33265754D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02486112 RMS(Int)= 0.00052470 Iteration 2 RMS(Cart)= 0.00054536 RMS(Int)= 0.00025686 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53647 -0.00175 0.00000 -0.00268 -0.00261 2.53386 R2 2.05379 0.00121 0.00000 0.00341 0.00341 2.05720 R3 2.83803 0.00595 0.00000 0.01765 0.01765 2.85567 R4 2.76789 0.00396 0.00000 0.01209 0.01217 2.78006 R5 2.05448 0.00026 0.00000 0.00073 0.00073 2.05521 R6 2.53646 -0.00174 0.00000 -0.00266 -0.00259 2.53387 R7 2.05445 0.00027 0.00000 0.00075 0.00075 2.05520 R8 2.05392 0.00116 0.00000 0.00329 0.00329 2.05721 R9 2.83815 0.00590 0.00000 0.01751 0.01751 2.85565 R10 2.10139 -0.00498 0.00000 -0.01526 -0.01526 2.08613 R11 2.09255 -0.00664 0.00000 -0.02006 -0.02006 2.07249 R12 2.91139 0.00334 0.00000 0.01030 0.01012 2.92151 R13 2.09251 -0.00663 0.00000 -0.02003 -0.02003 2.07248 R14 2.10137 -0.00497 0.00000 -0.01524 -0.01524 2.08613 A1 2.13630 -0.00352 0.00000 -0.02114 -0.02130 2.11500 A2 2.12773 -0.00196 0.00000 -0.01437 -0.01465 2.11307 A3 2.01873 0.00546 0.00000 0.03441 0.03417 2.05290 A4 2.10507 0.00165 0.00000 0.00529 0.00517 2.11024 A5 2.13633 -0.00443 0.00000 -0.02482 -0.02495 2.11138 A6 2.04178 0.00277 0.00000 0.01960 0.01945 2.06123 A7 2.10498 0.00167 0.00000 0.00539 0.00527 2.11025 A8 2.04182 0.00277 0.00000 0.01954 0.01940 2.06123 A9 2.13638 -0.00444 0.00000 -0.02487 -0.02500 2.11138 A10 2.13622 -0.00351 0.00000 -0.02108 -0.02123 2.11499 A11 2.12773 -0.00197 0.00000 -0.01437 -0.01465 2.11308 A12 2.01878 0.00546 0.00000 0.03435 0.03413 2.05291 A13 1.88458 0.00055 0.00000 0.00727 0.00762 1.89220 A14 1.92568 -0.00071 0.00000 -0.00305 -0.00304 1.92264 A15 1.97865 0.00003 0.00000 -0.00624 -0.00677 1.97188 A16 1.84841 -0.00073 0.00000 -0.01010 -0.01018 1.83824 A17 1.91229 0.00014 0.00000 0.00592 0.00591 1.91820 A18 1.90953 0.00067 0.00000 0.00597 0.00627 1.91580 A19 1.97871 0.00001 0.00000 -0.00630 -0.00682 1.97188 A20 1.92555 -0.00070 0.00000 -0.00297 -0.00296 1.92259 A21 1.88449 0.00056 0.00000 0.00743 0.00777 1.89226 A22 1.90955 0.00067 0.00000 0.00595 0.00626 1.91580 A23 1.91219 0.00015 0.00000 0.00598 0.00597 1.91815 A24 1.84868 -0.00075 0.00000 -0.01034 -0.01041 1.83827 D1 -3.13556 0.00079 0.00000 0.04153 0.04076 -3.09480 D2 0.00870 0.00008 0.00000 0.01020 0.00993 0.01863 D3 -0.02707 0.00013 0.00000 0.00061 0.00073 -0.02633 D4 3.11719 -0.00059 0.00000 -0.03071 -0.03010 3.08709 D5 0.40811 0.00058 0.00000 0.04005 0.03999 0.44810 D6 2.55664 0.00094 0.00000 0.04102 0.04101 2.59766 D7 -1.71379 -0.00001 0.00000 0.03129 0.03137 -1.68242 D8 -2.76449 -0.00019 0.00000 0.00080 0.00038 -2.76411 D9 -0.61595 0.00017 0.00000 0.00177 0.00141 -0.61455 D10 1.39680 -0.00079 0.00000 -0.00796 -0.00823 1.38857 D11 -0.18581 -0.00064 0.00000 -0.02400 -0.02427 -0.21007 D12 2.95348 0.00002 0.00000 0.00532 0.00535 2.95883 D13 2.95326 0.00003 0.00000 0.00561 0.00564 2.95890 D14 -0.19064 0.00069 0.00000 0.03494 0.03526 -0.15538 D15 -3.13529 0.00079 0.00000 0.04122 0.04047 -3.09482 D16 -0.02748 0.00015 0.00000 0.00108 0.00120 -0.02628 D17 0.00873 0.00008 0.00000 0.01021 0.00994 0.01867 D18 3.11654 -0.00057 0.00000 -0.02993 -0.02933 3.08721 D19 -1.71357 -0.00002 0.00000 0.03101 0.03108 -1.68249 D20 2.55705 0.00093 0.00000 0.04060 0.04058 2.59763 D21 0.40848 0.00057 0.00000 0.03962 0.03956 0.44804 D22 1.39637 -0.00078 0.00000 -0.00753 -0.00780 1.38857 D23 -0.61619 0.00017 0.00000 0.00205 0.00169 -0.61450 D24 -2.76476 -0.00019 0.00000 0.00107 0.00067 -2.76409 D25 -0.56926 -0.00121 0.00000 -0.06008 -0.06036 -0.62962 D26 -2.72658 -0.00082 0.00000 -0.05623 -0.05636 -2.78294 D27 1.53705 -0.00038 0.00000 -0.05054 -0.05076 1.48629 D28 1.53721 -0.00039 0.00000 -0.05074 -0.05096 1.48625 D29 -0.62011 0.00001 0.00000 -0.04689 -0.04695 -0.66706 D30 -2.63967 0.00044 0.00000 -0.04119 -0.04135 -2.68102 D31 -2.72669 -0.00081 0.00000 -0.05618 -0.05630 -2.78299 D32 1.39917 -0.00042 0.00000 -0.05233 -0.05230 1.34688 D33 -0.62038 0.00002 0.00000 -0.04663 -0.04669 -0.66708 Item Value Threshold Converged? Maximum Force 0.006640 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.090102 0.001800 NO RMS Displacement 0.024995 0.001200 NO Predicted change in Energy=-1.136125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116096 -1.427712 -0.071372 2 6 0 1.260605 -0.729667 -0.098627 3 6 0 1.261441 0.728215 0.098478 4 6 0 0.117734 1.427586 0.071232 5 1 0 0.114375 -2.511528 -0.173579 6 1 0 2.216801 -1.227880 -0.241019 7 1 0 2.218204 1.225316 0.240923 8 1 0 0.117272 2.511402 0.173459 9 6 0 -1.205515 0.748466 -0.195924 10 1 0 -1.442393 0.856073 -1.268758 11 1 0 -2.011979 1.270856 0.332760 12 6 0 -1.206362 -0.747061 0.195867 13 1 0 -2.013423 -1.268532 -0.332804 14 1 0 -1.443340 -0.854344 1.268712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340862 0.000000 3 C 2.447180 1.471146 0.000000 4 C 2.858857 2.447191 1.340868 0.000000 5 H 1.088626 2.120021 3.447566 3.946715 0.000000 6 H 2.116997 1.087568 2.203243 3.399277 2.464244 7 H 3.399257 2.203236 1.087564 2.116998 4.308354 8 H 3.946716 3.447574 2.120024 1.088627 5.034905 9 C 2.549102 2.876820 2.484543 1.511147 3.517125 10 H 3.013021 3.345142 3.032557 2.134525 3.868292 11 H 3.460390 3.859792 3.326354 2.151428 4.368545 12 C 1.511158 2.484543 2.876800 2.549089 2.234766 13 H 2.151403 3.326330 3.859759 3.460365 2.469395 14 H 2.134576 3.032570 3.345114 3.012991 2.693128 6 7 8 9 10 6 H 0.000000 7 H 2.500088 0.000000 8 H 4.308369 2.464242 0.000000 9 C 3.952243 3.484261 2.234759 0.000000 10 H 4.334606 3.976864 2.693076 1.103931 0.000000 11 H 4.945249 4.231425 2.469421 1.096715 1.749667 12 C 3.484265 3.952209 3.517114 1.545996 2.184234 13 H 4.231415 4.945211 4.368531 2.177093 2.390822 14 H 3.976865 4.334541 3.868247 2.184198 3.060111 11 12 13 14 11 H 0.000000 12 C 2.177096 0.000000 13 H 2.625161 1.096710 0.000000 14 H 2.390780 1.103931 1.749685 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 0.121648 1.428160 0.058969 2 6 0 1.265449 0.729215 0.092247 3 6 0 1.264801 -0.730317 -0.092245 4 6 0 0.120386 -1.428264 -0.058941 5 1 0 0.121030 2.512820 0.151801 6 1 0 2.222153 1.227670 0.230316 7 1 0 2.221057 -1.229602 -0.230397 8 1 0 0.118821 -2.512923 -0.151792 9 6 0 -1.202168 -0.745517 0.202347 10 1 0 -1.439135 -0.843603 1.276074 11 1 0 -2.009173 -1.271639 -0.321793 12 6 0 -1.201505 0.746567 -0.202361 13 1 0 -2.008025 1.273409 0.321790 14 1 0 -1.438395 0.844810 -1.276091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0296429 5.0253050 2.6429547 Standard basis: 6-31G(d) (6D, 7F) 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 218.1110820975 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= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001396 0.000000 0.000507 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418606415 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 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 -0.001773347 -0.000962157 -0.000023872 2 6 0.001307673 0.002751804 0.001187741 3 6 0.001299324 -0.002751361 -0.001184436 4 6 -0.001764107 0.000964811 0.000034717 5 1 0.000941139 0.000383551 -0.000533352 6 1 -0.000192015 -0.000494403 -0.000202872 7 1 -0.000189171 0.000496901 0.000198968 8 1 0.000941005 -0.000385219 0.000532657 9 6 -0.000701978 -0.000848892 -0.000499160 10 1 0.000782565 -0.000563852 0.000206774 11 1 -0.000367307 -0.000382552 0.000020348 12 6 -0.000697966 0.000851621 0.000489586 13 1 -0.000372458 0.000382951 -0.000018645 14 1 0.000786643 0.000556796 -0.000208453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751804 RMS 0.000953397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002065438 RMS 0.000497364 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5873D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.01271 0.01480 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03918 0.05402 Eigenvalues --- 0.05905 0.09467 0.09519 0.09753 0.12183 Eigenvalues --- 0.13964 0.15957 0.15996 0.15998 0.20856 Eigenvalues --- 0.21217 0.21999 0.28135 0.30911 0.31010 Eigenvalues --- 0.32247 0.32389 0.32886 0.33072 0.35139 Eigenvalues --- 0.35142 0.35178 0.35196 0.37459 0.53765 Eigenvalues --- 0.56295 RFO step: Lambda=-2.38728081D-04 EMin= 5.04434743D-03 Quartic linear search produced a step of 0.10575. Iteration 1 RMS(Cart)= 0.02049681 RMS(Int)= 0.00024014 Iteration 2 RMS(Cart)= 0.00026814 RMS(Int)= 0.00007515 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53386 0.00108 -0.00028 0.00241 0.00217 2.53603 R2 2.05720 -0.00033 0.00036 -0.00109 -0.00073 2.05648 R3 2.85567 0.00043 0.00187 0.00083 0.00267 2.85835 R4 2.78006 -0.00207 0.00129 -0.00563 -0.00427 2.77579 R5 2.05521 0.00008 0.00008 0.00025 0.00033 2.05554 R6 2.53387 0.00107 -0.00027 0.00239 0.00216 2.53603 R7 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R8 2.05721 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R9 2.85565 0.00044 0.00185 0.00085 0.00268 2.85833 R10 2.08613 -0.00042 -0.00161 -0.00123 -0.00285 2.08328 R11 2.07249 0.00010 -0.00212 0.00060 -0.00152 2.07097 R12 2.92151 -0.00141 0.00107 -0.00661 -0.00562 2.91589 R13 2.07248 0.00010 -0.00212 0.00061 -0.00151 2.07097 R14 2.08613 -0.00043 -0.00161 -0.00124 -0.00285 2.08328 A1 2.11500 -0.00108 -0.00225 -0.00563 -0.00784 2.10716 A2 2.11307 0.00010 -0.00155 -0.00219 -0.00390 2.10917 A3 2.05290 0.00099 0.00361 0.00780 0.01145 2.06435 A4 2.11024 -0.00006 0.00055 -0.00130 -0.00082 2.10942 A5 2.11138 -0.00052 -0.00264 -0.00275 -0.00538 2.10600 A6 2.06123 0.00059 0.00206 0.00427 0.00633 2.06756 A7 2.11025 -0.00006 0.00056 -0.00132 -0.00082 2.10943 A8 2.06123 0.00059 0.00205 0.00428 0.00634 2.06756 A9 2.11138 -0.00052 -0.00264 -0.00275 -0.00539 2.10599 A10 2.11499 -0.00108 -0.00224 -0.00564 -0.00784 2.10716 A11 2.11308 0.00010 -0.00155 -0.00220 -0.00391 2.10917 A12 2.05291 0.00099 0.00361 0.00781 0.01145 2.06435 A13 1.89220 0.00001 0.00081 -0.00153 -0.00064 1.89156 A14 1.92264 0.00034 -0.00032 0.00658 0.00633 1.92897 A15 1.97188 -0.00007 -0.00072 -0.00599 -0.00700 1.96487 A16 1.83824 0.00028 -0.00108 0.00587 0.00475 1.84299 A17 1.91820 -0.00011 0.00063 -0.00214 -0.00149 1.91672 A18 1.91580 -0.00041 0.00066 -0.00196 -0.00117 1.91463 A19 1.97188 -0.00007 -0.00072 -0.00599 -0.00701 1.96487 A20 1.92259 0.00034 -0.00031 0.00663 0.00639 1.92898 A21 1.89226 0.00000 0.00082 -0.00160 -0.00070 1.89156 A22 1.91580 -0.00042 0.00066 -0.00196 -0.00117 1.91464 A23 1.91815 -0.00011 0.00063 -0.00210 -0.00144 1.91671 A24 1.83827 0.00028 -0.00110 0.00585 0.00470 1.84297 D1 -3.09480 -0.00021 0.00431 -0.00946 -0.00525 -3.10005 D2 0.01863 0.00000 0.00105 0.00005 0.00103 0.01966 D3 -0.02633 -0.00010 0.00008 -0.00955 -0.00945 -0.03578 D4 3.08709 0.00012 -0.00318 -0.00004 -0.00316 3.08393 D5 0.44810 0.00024 0.00423 0.02743 0.03163 0.47973 D6 2.59766 -0.00010 0.00434 0.02554 0.02984 2.62750 D7 -1.68242 0.00042 0.00332 0.03518 0.03852 -1.64389 D8 -2.76411 0.00026 0.00004 0.02681 0.02678 -2.73733 D9 -0.61455 -0.00008 0.00015 0.02492 0.02498 -0.58956 D10 1.38857 0.00044 -0.00087 0.03456 0.03366 1.42223 D11 -0.21007 0.00020 -0.00257 0.00008 -0.00248 -0.21256 D12 2.95883 0.00002 0.00057 -0.00895 -0.00838 2.95045 D13 2.95890 0.00001 0.00060 -0.00905 -0.00845 2.95044 D14 -0.15538 -0.00017 0.00373 -0.01808 -0.01435 -0.16973 D15 -3.09482 -0.00021 0.00428 -0.00941 -0.00523 -3.10005 D16 -0.02628 -0.00010 0.00013 -0.00966 -0.00950 -0.03578 D17 0.01867 0.00000 0.00105 -0.00001 0.00098 0.01965 D18 3.08721 0.00011 -0.00310 -0.00026 -0.00329 3.08392 D19 -1.68249 0.00042 0.00329 0.03528 0.03859 -1.64389 D20 2.59763 -0.00010 0.00429 0.02561 0.02986 2.62749 D21 0.44804 0.00024 0.00418 0.02753 0.03169 0.47974 D22 1.38857 0.00044 -0.00083 0.03451 0.03366 1.42223 D23 -0.61450 -0.00008 0.00018 0.02483 0.02493 -0.58957 D24 -2.76409 0.00026 0.00007 0.02676 0.02676 -2.73733 D25 -0.62962 -0.00007 -0.00638 -0.03391 -0.04029 -0.66992 D26 -2.78294 -0.00015 -0.00596 -0.03679 -0.04274 -2.82568 D27 1.48629 -0.00019 -0.00537 -0.04153 -0.04693 1.43936 D28 1.48625 -0.00019 -0.00539 -0.04147 -0.04689 1.43937 D29 -0.66706 -0.00027 -0.00497 -0.04436 -0.04934 -0.71640 D30 -2.68102 -0.00031 -0.00437 -0.04910 -0.05352 -2.73454 D31 -2.78299 -0.00015 -0.00595 -0.03673 -0.04267 -2.82566 D32 1.34688 -0.00023 -0.00553 -0.03962 -0.04512 1.30175 D33 -0.66708 -0.00027 -0.00494 -0.04436 -0.04931 -0.71639 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067378 0.001800 NO RMS Displacement 0.020542 0.001200 NO Predicted change in Energy=-1.326631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111645 -1.425862 -0.080680 2 6 0 1.257544 -0.727753 -0.104123 3 6 0 1.258380 0.726313 0.104002 4 6 0 0.113287 1.425743 0.080582 5 1 0 0.117186 -2.507880 -0.196750 6 1 0 2.210079 -1.229986 -0.257826 7 1 0 2.211496 1.227454 0.257680 8 1 0 0.120080 2.507748 0.196653 9 6 0 -1.206119 0.744095 -0.206426 10 1 0 -1.415704 0.832667 -1.285114 11 1 0 -2.026628 1.267773 0.297106 12 6 0 -1.206976 -0.742690 0.206352 13 1 0 -2.028112 -1.265418 -0.297151 14 1 0 -1.416642 -0.831016 1.285043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342010 0.000000 3 C 2.445602 1.468885 0.000000 4 C 2.856162 2.445605 1.342010 0.000000 5 H 1.088240 2.116093 3.442787 3.943390 0.000000 6 H 2.114988 1.087743 2.205393 3.400582 2.452946 7 H 3.400581 2.205393 1.087745 2.114985 4.306433 8 H 3.943384 3.442784 2.116087 1.088234 5.031034 9 C 2.541855 2.871661 2.484036 1.512564 3.510921 10 H 2.980672 3.312990 3.015242 2.134170 3.833215 11 H 3.459856 3.863793 3.334928 2.156635 4.369827 12 C 1.512571 2.484044 2.871659 2.541853 2.243165 13 H 2.156655 3.334948 3.863799 3.459858 2.481148 14 H 2.134174 3.015247 3.312986 2.980666 2.712970 6 7 8 9 10 6 H 0.000000 7 H 2.510928 0.000000 8 H 4.306426 2.452937 0.000000 9 C 3.945889 3.482689 2.243156 0.000000 10 H 4.296063 3.961395 2.712962 1.102424 0.000000 11 H 4.949387 4.238499 2.481125 1.095910 1.750990 12 C 3.482697 3.945890 3.510914 1.543022 2.179401 13 H 4.238521 4.949396 4.369823 2.173026 2.398556 14 H 3.961404 4.296063 3.833204 2.179398 3.061625 11 12 13 14 11 H 0.000000 12 C 2.173023 0.000000 13 H 2.601961 1.095912 0.000000 14 H 2.398545 1.102422 1.750982 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 0.118471 1.426715 0.062360 2 6 0 1.263940 0.728257 0.094740 3 6 0 1.263879 -0.728355 -0.094741 4 6 0 0.118355 -1.426723 -0.062361 5 1 0 0.124679 2.510127 0.164559 6 1 0 2.216786 1.231832 0.241994 7 1 0 2.216684 -1.232010 -0.241991 8 1 0 0.124480 -2.510130 -0.164561 9 6 0 -1.200627 -0.740641 0.215897 10 1 0 -1.410255 -0.815259 1.295631 11 1 0 -2.021464 -1.270221 -0.280883 12 6 0 -1.200573 0.740734 -0.215894 13 1 0 -2.021382 1.270374 0.280875 14 1 0 -1.410197 0.815364 -1.295626 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0414904 5.0268793 2.6529909 Standard basis: 6-31G(d) (6D, 7F) 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 218.2641650645 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= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001360 0.000000 -0.000200 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418797901 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0102 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 -0.000976093 -0.000335415 0.000304122 2 6 0.000602419 0.001283701 0.000249399 3 6 0.000604374 -0.001283335 -0.000249419 4 6 -0.000972677 0.000332919 -0.000304676 5 1 -0.000000431 0.000168660 -0.000299820 6 1 -0.000010676 0.000048671 -0.000119552 7 1 -0.000011429 -0.000049362 0.000119800 8 1 -0.000000696 -0.000164773 0.000300131 9 6 0.000493682 -0.000205438 0.000565518 10 1 0.000338927 -0.000340172 -0.000645397 11 1 -0.000452950 0.000179488 0.000159893 12 6 0.000496193 0.000203878 -0.000566098 13 1 -0.000450564 -0.000178714 -0.000160670 14 1 0.000339921 0.000339891 0.000646770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283701 RMS 0.000482019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037157 RMS 0.000248271 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-04 DEPred=-1.33D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4198D-01 Trust test= 1.44D+00 RLast= 1.81D-01 DXMaxT set to 5.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.01274 0.01474 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03975 0.05427 Eigenvalues --- 0.05910 0.09306 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16178 0.20719 Eigenvalues --- 0.21136 0.21999 0.28051 0.30997 0.31663 Eigenvalues --- 0.32389 0.32865 0.32886 0.34538 0.35141 Eigenvalues --- 0.35148 0.35179 0.35214 0.37862 0.53729 Eigenvalues --- 0.55693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.55811380D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86140 -0.86140 Iteration 1 RMS(Cart)= 0.03218225 RMS(Int)= 0.00056925 Iteration 2 RMS(Cart)= 0.00064311 RMS(Int)= 0.00018285 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53603 0.00066 0.00187 0.00104 0.00300 2.53903 R2 2.05648 -0.00014 -0.00063 0.00003 -0.00060 2.05587 R3 2.85835 -0.00040 0.00230 -0.00239 -0.00015 2.85819 R4 2.77579 -0.00104 -0.00368 -0.00066 -0.00418 2.77161 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.53603 0.00066 0.00186 0.00105 0.00300 2.53903 R7 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R8 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05587 R9 2.85833 -0.00039 0.00231 -0.00238 -0.00014 2.85819 R10 2.08328 0.00054 -0.00245 0.00295 0.00050 2.08377 R11 2.07097 0.00050 -0.00131 0.00152 0.00021 2.07118 R12 2.91589 -0.00050 -0.00484 -0.00040 -0.00541 2.91047 R13 2.07097 0.00050 -0.00130 0.00151 0.00021 2.07118 R14 2.08328 0.00054 -0.00246 0.00296 0.00050 2.08378 A1 2.10716 -0.00003 -0.00675 0.00363 -0.00292 2.10424 A2 2.10917 -0.00003 -0.00336 -0.00353 -0.00729 2.10188 A3 2.06435 0.00007 0.00986 0.00011 0.01017 2.07452 A4 2.10942 -0.00005 -0.00071 -0.00101 -0.00191 2.10752 A5 2.10600 0.00005 -0.00464 0.00161 -0.00293 2.10306 A6 2.06756 -0.00001 0.00545 -0.00073 0.00481 2.07238 A7 2.10943 -0.00005 -0.00071 -0.00101 -0.00191 2.10752 A8 2.06756 -0.00001 0.00546 -0.00073 0.00481 2.07237 A9 2.10599 0.00005 -0.00464 0.00162 -0.00293 2.10306 A10 2.10716 -0.00003 -0.00675 0.00363 -0.00291 2.10424 A11 2.10917 -0.00003 -0.00337 -0.00352 -0.00729 2.10188 A12 2.06435 0.00007 0.00986 0.00010 0.01016 2.07451 A13 1.89156 0.00004 -0.00055 -0.00026 -0.00067 1.89089 A14 1.92897 0.00000 0.00545 0.00087 0.00656 1.93553 A15 1.96487 0.00004 -0.00603 -0.00401 -0.01081 1.95407 A16 1.84299 0.00017 0.00409 0.00230 0.00628 1.84927 A17 1.91672 -0.00017 -0.00128 -0.00166 -0.00285 1.91386 A18 1.91463 -0.00007 -0.00101 0.00309 0.00239 1.91703 A19 1.96487 0.00004 -0.00604 -0.00401 -0.01081 1.95406 A20 1.92898 0.00000 0.00550 0.00082 0.00656 1.93554 A21 1.89156 0.00003 -0.00060 -0.00021 -0.00067 1.89089 A22 1.91464 -0.00007 -0.00101 0.00308 0.00238 1.91702 A23 1.91671 -0.00017 -0.00124 -0.00167 -0.00282 1.91389 A24 1.84297 0.00017 0.00405 0.00232 0.00627 1.84924 D1 -3.10005 -0.00002 -0.00452 0.00398 -0.00062 -3.10067 D2 0.01966 -0.00002 0.00089 -0.00287 -0.00202 0.01764 D3 -0.03578 0.00006 -0.00814 0.00719 -0.00093 -0.03671 D4 3.08393 0.00007 -0.00272 0.00034 -0.00234 3.08159 D5 0.47973 0.00007 0.02725 0.01555 0.04270 0.52243 D6 2.62750 0.00000 0.02571 0.01729 0.04286 2.67035 D7 -1.64389 0.00023 0.03318 0.02040 0.05360 -1.59029 D8 -2.73733 0.00014 0.02306 0.01885 0.04184 -2.69549 D9 -0.58956 0.00008 0.02152 0.02059 0.04200 -0.54757 D10 1.42223 0.00031 0.02900 0.02369 0.05274 1.47497 D11 -0.21256 -0.00007 -0.00214 -0.02012 -0.02218 -0.23474 D12 2.95045 -0.00008 -0.00722 -0.01354 -0.02073 2.92972 D13 2.95044 -0.00008 -0.00728 -0.01345 -0.02070 2.92974 D14 -0.16973 -0.00009 -0.01236 -0.00686 -0.01925 -0.18898 D15 -3.10005 -0.00002 -0.00451 0.00393 -0.00065 -3.10070 D16 -0.03578 0.00006 -0.00819 0.00728 -0.00090 -0.03668 D17 0.01965 -0.00002 0.00084 -0.00283 -0.00203 0.01762 D18 3.08392 0.00007 -0.00283 0.00051 -0.00228 3.08164 D19 -1.64389 0.00023 0.03325 0.02034 0.05361 -1.59029 D20 2.62749 0.00000 0.02572 0.01726 0.04284 2.67033 D21 0.47974 0.00007 0.02730 0.01547 0.04267 0.52241 D22 1.42223 0.00031 0.02900 0.02377 0.05281 1.47504 D23 -0.58957 0.00008 0.02147 0.02068 0.04205 -0.54753 D24 -2.73733 0.00014 0.02305 0.01890 0.04188 -2.69545 D25 -0.66992 -0.00012 -0.03471 -0.02682 -0.06149 -0.73140 D26 -2.82568 -0.00010 -0.03682 -0.02733 -0.06408 -2.88977 D27 1.43936 -0.00017 -0.04043 -0.03094 -0.07140 1.36797 D28 1.43937 -0.00017 -0.04039 -0.03099 -0.07142 1.36795 D29 -0.71640 -0.00014 -0.04250 -0.03150 -0.07401 -0.79041 D30 -2.73454 -0.00021 -0.04610 -0.03511 -0.08132 -2.81587 D31 -2.82566 -0.00010 -0.03676 -0.02740 -0.06410 -2.88976 D32 1.30175 -0.00007 -0.03887 -0.02790 -0.06669 1.23507 D33 -0.71639 -0.00014 -0.04248 -0.03151 -0.07400 -0.79039 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.106379 0.001800 NO RMS Displacement 0.032307 0.001200 NO Predicted change in Energy=-9.338527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104610 -1.423753 -0.093586 2 6 0 1.251744 -0.724625 -0.117268 3 6 0 1.252580 0.723196 0.117133 4 6 0 0.106258 1.423651 0.093464 5 1 0 0.111624 -2.503048 -0.230138 6 1 0 2.201010 -1.227096 -0.289687 7 1 0 2.202428 1.224567 0.289564 8 1 0 0.114510 2.502929 0.230048 9 6 0 -1.204137 0.737815 -0.222946 10 1 0 -1.372491 0.796341 -1.311132 11 1 0 -2.044390 1.267118 0.240817 12 6 0 -1.204982 -0.736406 0.222873 13 1 0 -2.045870 -1.264731 -0.240858 14 1 0 -1.373378 -0.794768 1.311063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343598 0.000000 3 C 2.443691 1.466673 0.000000 4 C 2.853541 2.443694 1.343598 0.000000 5 H 1.087922 2.115514 3.439626 3.940014 0.000000 6 H 2.114715 1.087801 2.206504 3.400184 2.448904 7 H 3.400182 2.206505 1.087803 2.114715 4.305423 8 H 3.940009 3.439628 2.115516 1.087918 5.027086 9 C 2.530203 2.860288 2.480187 1.512488 3.497781 10 H 2.931392 3.259641 2.989363 2.133801 3.775859 11 H 3.459886 3.867786 3.343825 2.161365 4.368563 12 C 1.512489 2.480189 2.860285 2.530206 2.249376 13 H 2.161375 3.343837 3.867788 3.459888 2.487634 14 H 2.133802 2.989367 3.259653 2.931425 2.738385 6 7 8 9 10 6 H 0.000000 7 H 2.519164 0.000000 8 H 4.305427 2.448909 0.000000 9 C 3.931965 3.479120 2.249369 0.000000 10 H 4.231732 3.940260 2.738403 1.102686 0.000000 11 H 4.952369 4.247311 2.487608 1.096022 1.755456 12 C 3.479119 3.931959 3.497771 1.540156 2.174981 13 H 4.247327 4.952372 4.368554 2.172332 2.418045 14 H 3.940248 4.231733 3.775872 2.175003 3.067170 11 12 13 14 11 H 0.000000 12 C 2.172334 0.000000 13 H 2.577261 1.096023 0.000000 14 H 2.418069 1.102688 1.755440 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 0.113869 1.425260 0.065575 2 6 0 1.260587 0.726051 0.102972 3 6 0 1.260561 -0.726092 -0.102971 4 6 0 0.113823 -1.425267 -0.065560 5 1 0 0.121524 2.507023 0.180919 6 1 0 2.210153 1.231245 0.265496 7 1 0 2.210109 -1.231314 -0.265529 8 1 0 0.121432 -2.507023 -0.180937 9 6 0 -1.196160 -0.732575 0.237331 10 1 0 -1.364536 -0.769634 1.326455 11 1 0 -2.036733 -1.270378 -0.215956 12 6 0 -1.196135 0.732613 -0.237334 13 1 0 -2.036704 1.270437 0.215939 14 1 0 -1.364510 0.769708 -1.326460 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529941 5.0397634 2.6714469 Standard basis: 6-31G(d) (6D, 7F) 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 218.5276786953 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= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002207 0.000000 -0.000011 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898264 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 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 0.000409624 0.000266108 0.000306834 2 6 -0.000207621 -0.000506286 0.000100377 3 6 -0.000204312 0.000508201 -0.000099839 4 6 0.000408849 -0.000270368 -0.000303513 5 1 -0.000471600 0.000030622 -0.000110119 6 1 0.000150678 0.000383759 -0.000096255 7 1 0.000149147 -0.000384489 0.000094961 8 1 -0.000470691 -0.000027350 0.000109413 9 6 0.000400298 0.000129667 0.000855401 10 1 -0.000128202 -0.000195856 -0.000522952 11 1 -0.000154789 0.000229905 0.000068112 12 6 0.000398167 -0.000132771 -0.000855068 13 1 -0.000153455 -0.000229542 -0.000069721 14 1 -0.000126093 0.000198401 0.000522371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855401 RMS 0.000336216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524584 RMS 0.000192653 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.00D-04 DEPred=-9.34D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 9.1150D-01 8.0785D-01 Trust test= 1.07D+00 RLast= 2.69D-01 DXMaxT set to 8.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01457 0.01631 0.01982 Eigenvalues --- 0.02108 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09743 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17862 0.20516 Eigenvalues --- 0.21005 0.21999 0.27902 0.30974 0.31595 Eigenvalues --- 0.32389 0.32885 0.32916 0.35090 0.35141 Eigenvalues --- 0.35177 0.35187 0.35454 0.37407 0.53669 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.76662373D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19674 -0.49451 0.29777 Iteration 1 RMS(Cart)= 0.00251070 RMS(Int)= 0.00004397 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00004357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 -0.00007 -0.00006 -0.00014 -0.00022 2.53881 R2 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R3 2.85819 -0.00025 -0.00083 0.00045 -0.00035 2.85784 R4 2.77161 0.00007 0.00045 -0.00012 0.00028 2.77189 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.53903 -0.00007 -0.00005 -0.00015 -0.00022 2.53881 R7 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.85819 -0.00025 -0.00083 0.00046 -0.00035 2.85784 R10 2.08377 0.00052 0.00095 0.00043 0.00137 2.08515 R11 2.07118 0.00026 0.00049 -0.00001 0.00049 2.07167 R12 2.91047 -0.00015 0.00061 -0.00132 -0.00066 2.90981 R13 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 R14 2.08378 0.00052 0.00095 0.00042 0.00137 2.08515 A1 2.10424 0.00045 0.00176 0.00101 0.00272 2.10696 A2 2.10188 0.00001 -0.00027 0.00035 0.00016 2.10204 A3 2.07452 -0.00046 -0.00141 -0.00104 -0.00250 2.07201 A4 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A5 2.10306 0.00043 0.00103 0.00161 0.00262 2.10568 A6 2.07238 -0.00039 -0.00094 -0.00133 -0.00229 2.07009 A7 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A8 2.07237 -0.00039 -0.00094 -0.00133 -0.00229 2.07009 A9 2.10306 0.00043 0.00103 0.00161 0.00262 2.10568 A10 2.10424 0.00045 0.00176 0.00101 0.00271 2.10696 A11 2.10188 0.00001 -0.00027 0.00034 0.00016 2.10204 A12 2.07451 -0.00046 -0.00141 -0.00104 -0.00250 2.07201 A13 1.89089 0.00009 0.00006 0.00110 0.00113 1.89202 A14 1.93553 -0.00006 -0.00059 0.00045 -0.00020 1.93533 A15 1.95407 0.00005 -0.00004 -0.00012 0.00002 1.95409 A16 1.84927 0.00002 -0.00018 0.00016 0.00001 1.84929 A17 1.91386 -0.00018 -0.00012 -0.00206 -0.00220 1.91166 A18 1.91703 0.00008 0.00082 0.00044 0.00119 1.91822 A19 1.95406 0.00005 -0.00004 -0.00013 0.00002 1.95408 A20 1.93554 -0.00006 -0.00061 0.00047 -0.00020 1.93534 A21 1.89089 0.00009 0.00008 0.00108 0.00112 1.89201 A22 1.91702 0.00008 0.00082 0.00045 0.00119 1.91822 A23 1.91389 -0.00019 -0.00013 -0.00207 -0.00222 1.91167 A24 1.84924 0.00003 -0.00017 0.00018 0.00004 1.84928 D1 -3.10067 -0.00001 0.00144 -0.00616 -0.00472 -3.10538 D2 0.01764 0.00002 -0.00071 -0.00062 -0.00132 0.01632 D3 -0.03671 0.00004 0.00263 -0.00145 0.00117 -0.03554 D4 3.08159 0.00007 0.00048 0.00409 0.00457 3.08616 D5 0.52243 -0.00006 -0.00102 0.00065 -0.00036 0.52207 D6 2.67035 0.00004 -0.00045 0.00148 0.00106 2.67141 D7 -1.59029 0.00009 -0.00093 0.00258 0.00165 -1.58864 D8 -2.69549 0.00003 0.00026 0.00537 0.00564 -2.68984 D9 -0.54757 0.00012 0.00082 0.00621 0.00706 -0.54051 D10 1.47497 0.00017 0.00035 0.00731 0.00765 1.48262 D11 -0.23474 -0.00002 -0.00362 0.00209 -0.00156 -0.23629 D12 2.92972 -0.00006 -0.00158 -0.00334 -0.00492 2.92480 D13 2.92974 -0.00006 -0.00156 -0.00339 -0.00495 2.92479 D14 -0.18898 -0.00010 0.00049 -0.00882 -0.00832 -0.19730 D15 -3.10070 -0.00001 0.00143 -0.00612 -0.00468 -3.10539 D16 -0.03668 0.00003 0.00265 -0.00152 0.00112 -0.03556 D17 0.01762 0.00002 -0.00069 -0.00064 -0.00132 0.01631 D18 3.08164 0.00006 0.00053 0.00396 0.00449 3.08613 D19 -1.59029 0.00008 -0.00095 0.00263 0.00167 -1.58861 D20 2.67033 0.00004 -0.00046 0.00154 0.00110 2.67143 D21 0.52241 -0.00006 -0.00104 0.00072 -0.00031 0.52210 D22 1.47504 0.00017 0.00037 0.00724 0.00759 1.48263 D23 -0.54753 0.00012 0.00085 0.00615 0.00702 -0.54050 D24 -2.69545 0.00003 0.00027 0.00533 0.00561 -2.68984 D25 -0.73140 0.00004 -0.00010 0.00004 -0.00008 -0.73148 D26 -2.88977 0.00002 0.00012 -0.00080 -0.00070 -2.89047 D27 1.36797 0.00005 -0.00007 -0.00008 -0.00015 1.36782 D28 1.36795 0.00005 -0.00009 -0.00004 -0.00013 1.36782 D29 -0.79041 0.00004 0.00013 -0.00089 -0.00076 -0.79117 D30 -2.81587 0.00007 -0.00006 -0.00017 -0.00020 -2.81607 D31 -2.88976 0.00002 0.00010 -0.00078 -0.00070 -2.89046 D32 1.23507 0.00001 0.00032 -0.00162 -0.00132 1.23374 D33 -0.79039 0.00004 0.00012 -0.00090 -0.00077 -0.79116 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.007113 0.001800 NO RMS Displacement 0.002513 0.001200 NO Predicted change in Energy=-7.245076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104998 -1.423628 -0.092326 2 6 0 1.252106 -0.724723 -0.117120 3 6 0 1.252945 0.723294 0.116997 4 6 0 0.106643 1.423520 0.092241 5 1 0 0.108375 -2.502429 -0.232689 6 1 0 2.202145 -1.224407 -0.293116 7 1 0 2.203565 1.221883 0.292955 8 1 0 0.111265 2.502315 0.232607 9 6 0 -1.203558 0.737441 -0.223563 10 1 0 -1.372047 0.792590 -1.312641 11 1 0 -2.044046 1.268228 0.238683 12 6 0 -1.204407 -0.736039 0.223491 13 1 0 -2.045520 -1.265851 -0.238743 14 1 0 -1.372946 -0.791004 1.312570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343480 0.000000 3 C 2.443536 1.466821 0.000000 4 C 2.853124 2.443535 1.343479 0.000000 5 H 1.087899 2.117007 3.440583 3.939373 0.000000 6 H 2.116136 1.087765 2.205155 3.398697 2.453745 7 H 3.398699 2.205156 1.087765 2.116135 4.305419 8 H 3.939371 3.440581 2.117006 1.087898 5.026328 9 C 2.529775 2.859989 2.480037 1.512304 3.495427 10 H 2.929583 3.258480 2.989858 2.135015 3.770291 11 H 3.460354 3.868213 3.343936 2.161256 4.367261 12 C 1.512304 2.480041 2.859995 2.529777 2.247584 13 H 2.161264 3.343942 3.868219 3.460357 2.483632 14 H 2.135009 2.989867 3.258496 2.929591 2.740641 6 7 8 9 10 6 H 0.000000 7 H 2.515515 0.000000 8 H 4.305417 2.453746 0.000000 9 C 3.930966 3.479937 2.247583 0.000000 10 H 4.228777 3.942999 2.740650 1.103413 0.000000 11 H 4.952391 4.248211 2.483621 1.096279 1.756252 12 C 3.479940 3.930975 3.495427 1.539806 2.173594 13 H 4.248215 4.952399 4.367260 2.173088 2.417437 14 H 3.943012 4.228802 3.770298 2.173601 3.065860 11 12 13 14 11 H 0.000000 12 C 2.173088 0.000000 13 H 2.578661 1.096281 0.000000 14 H 2.417446 1.103412 1.756248 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 0.113825 1.425115 0.064434 2 6 0 1.260581 0.726251 0.102885 3 6 0 1.260690 -0.726065 -0.102883 4 6 0 0.114037 -1.425097 -0.064445 5 1 0 0.117745 2.506451 0.183683 6 1 0 2.210873 1.228802 0.269080 7 1 0 2.211059 -1.228477 -0.269062 8 1 0 0.118115 -2.506432 -0.183697 9 6 0 -1.195816 -0.732319 0.237888 10 1 0 -1.364323 -0.766084 1.327835 11 1 0 -2.036576 -1.271617 -0.213895 12 6 0 -1.195929 0.732142 -0.237883 13 1 0 -2.036771 1.271310 0.213906 14 1 0 -1.364451 0.765893 -1.327828 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545943 5.0394375 2.6721912 Standard basis: 6-31G(d) (6D, 7F) 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 218.5389469720 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= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 0.000000 -0.000046 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910073 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 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 0.000189788 0.000104683 0.000032180 2 6 -0.000164031 -0.000291702 -0.000132994 3 6 -0.000162208 0.000291638 0.000132635 4 6 0.000188991 -0.000105440 -0.000034575 5 1 -0.000149692 0.000003730 0.000011537 6 1 0.000052274 0.000111348 -0.000009429 7 1 0.000051876 -0.000111808 0.000010284 8 1 -0.000149619 -0.000002833 -0.000011403 9 6 0.000104761 -0.000005401 0.000037560 10 1 -0.000014888 0.000015723 -0.000133490 11 1 -0.000019125 0.000077748 0.000018104 12 6 0.000104880 0.000004813 -0.000035993 13 1 -0.000017701 -0.000077860 -0.000018403 14 1 -0.000015307 -0.000014639 0.000133988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291702 RMS 0.000109670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152351 RMS 0.000064485 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.18D-05 DEPred=-7.25D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.3586D+00 7.1904D-02 Trust test= 1.63D+00 RLast= 2.40D-02 DXMaxT set to 8.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02212 0.02345 0.03810 0.04209 0.05462 Eigenvalues --- 0.06008 0.09208 0.09330 0.09683 0.12030 Eigenvalues --- 0.12755 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28082 0.30973 0.31629 Eigenvalues --- 0.32389 0.32415 0.32886 0.33344 0.35141 Eigenvalues --- 0.35143 0.35179 0.35216 0.37309 0.53668 Eigenvalues --- 0.56021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.33620005D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13192 0.02443 -0.33635 0.18000 Iteration 1 RMS(Cart)= 0.00227666 RMS(Int)= 0.00002070 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00002057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R2 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R3 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R4 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R7 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R8 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R9 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R11 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R12 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R13 2.07167 0.00006 0.00037 -0.00019 0.00017 2.07185 R14 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 A1 2.10696 0.00015 0.00131 0.00016 0.00145 2.10840 A2 2.10204 0.00000 -0.00042 0.00000 -0.00037 2.10167 A3 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07103 A4 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.10568 0.00013 0.00086 0.00041 0.00127 2.10694 A6 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A7 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A8 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A9 2.10568 0.00013 0.00086 0.00041 0.00127 2.10695 A10 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A11 2.10204 0.00000 -0.00042 0.00000 -0.00037 2.10167 A12 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07103 A13 1.89202 0.00001 0.00016 0.00029 0.00044 1.89246 A14 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93494 A15 1.95409 -0.00001 -0.00043 -0.00037 -0.00071 1.95338 A16 1.84929 -0.00001 0.00013 -0.00001 0.00013 1.84942 A17 1.91166 0.00002 -0.00047 0.00053 0.00004 1.91171 A18 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A19 1.95408 -0.00001 -0.00042 -0.00037 -0.00070 1.95338 A20 1.93534 -0.00005 -0.00015 -0.00022 -0.00040 1.93494 A21 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A22 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91874 A23 1.91167 0.00002 -0.00047 0.00053 0.00004 1.91171 A24 1.84928 -0.00001 0.00014 -0.00001 0.00014 1.84942 D1 -3.10538 0.00003 0.00023 -0.00001 0.00022 -3.10517 D2 0.01632 0.00000 -0.00068 0.00021 -0.00046 0.01586 D3 -0.03554 0.00003 0.00171 0.00004 0.00174 -0.03379 D4 3.08616 0.00000 0.00081 0.00027 0.00107 3.08723 D5 0.52207 0.00001 0.00093 0.00102 0.00196 0.52404 D6 2.67141 0.00002 0.00147 0.00037 0.00185 2.67326 D7 -1.58864 -0.00001 0.00166 0.00040 0.00206 -1.58658 D8 -2.68984 0.00002 0.00247 0.00109 0.00356 -2.68629 D9 -0.54051 0.00003 0.00300 0.00043 0.00345 -0.53706 D10 1.48262 0.00000 0.00320 0.00047 0.00365 1.48628 D11 -0.23629 -0.00007 -0.00323 -0.00062 -0.00386 -0.24016 D12 2.92480 -0.00004 -0.00238 -0.00085 -0.00323 2.92156 D13 2.92479 -0.00004 -0.00237 -0.00085 -0.00323 2.92157 D14 -0.19730 -0.00001 -0.00152 -0.00108 -0.00260 -0.19990 D15 -3.10539 0.00003 0.00022 -0.00001 0.00022 -3.10517 D16 -0.03556 0.00003 0.00172 0.00005 0.00176 -0.03380 D17 0.01631 0.00000 -0.00067 0.00021 -0.00045 0.01586 D18 3.08613 0.00000 0.00083 0.00027 0.00110 3.08723 D19 -1.58861 -0.00001 0.00165 0.00039 0.00204 -1.58658 D20 2.67143 0.00002 0.00147 0.00036 0.00184 2.67327 D21 0.52210 0.00001 0.00093 0.00101 0.00194 0.52404 D22 1.48263 0.00000 0.00320 0.00046 0.00365 1.48628 D23 -0.54050 0.00003 0.00301 0.00043 0.00345 -0.53705 D24 -2.68984 0.00002 0.00247 0.00108 0.00356 -2.68628 D25 -0.73148 -0.00005 -0.00237 -0.00140 -0.00379 -0.73527 D26 -2.89047 -0.00001 -0.00242 -0.00073 -0.00316 -2.89363 D27 1.36782 -0.00003 -0.00273 -0.00092 -0.00365 1.36416 D28 1.36782 -0.00003 -0.00274 -0.00091 -0.00366 1.36416 D29 -0.79117 0.00001 -0.00279 -0.00025 -0.00303 -0.79420 D30 -2.81607 -0.00001 -0.00311 -0.00043 -0.00352 -2.81959 D31 -2.89046 -0.00001 -0.00243 -0.00073 -0.00317 -2.89363 D32 1.23374 0.00003 -0.00248 -0.00006 -0.00255 1.23119 D33 -0.79116 0.00001 -0.00280 -0.00025 -0.00304 -0.79420 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006595 0.001800 NO RMS Displacement 0.002278 0.001200 NO Predicted change in Energy=-1.741940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104798 -1.423525 -0.092590 2 6 0 1.251750 -0.724645 -0.118416 3 6 0 1.252589 0.723215 0.118291 4 6 0 0.106443 1.423418 0.092494 5 1 0 0.106352 -2.502114 -0.234459 6 1 0 2.202159 -1.222906 -0.296401 7 1 0 2.203576 1.220377 0.296254 8 1 0 0.109243 2.502003 0.234367 9 6 0 -1.203071 0.737018 -0.224857 10 1 0 -1.369796 0.790216 -1.314595 11 1 0 -2.044231 1.268840 0.235197 12 6 0 -1.203916 -0.735616 0.224787 13 1 0 -2.045698 -1.266466 -0.235253 14 1 0 -1.370684 -0.788625 1.314528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343354 0.000000 3 C 2.443437 1.467082 0.000000 4 C 2.852953 2.443437 1.343353 0.000000 5 H 1.087880 2.117734 3.441081 3.939124 0.000000 6 H 2.116769 1.087759 2.204776 3.397983 2.456139 7 H 3.397983 2.204776 1.087759 2.116769 4.305456 8 H 3.939124 3.441081 2.117735 1.087880 5.026031 9 C 2.529024 2.859009 2.479557 1.512178 3.493802 10 H 2.927179 3.255481 2.989073 2.135446 3.766317 11 H 3.460434 3.868141 3.343709 2.160939 4.366426 12 C 1.512178 2.479558 2.859011 2.529026 2.246825 13 H 2.160938 3.343708 3.868141 3.460434 2.481561 14 H 2.135446 2.989077 3.255488 2.927183 2.741722 6 7 8 9 10 6 H 0.000000 7 H 2.514135 0.000000 8 H 4.305456 2.456140 0.000000 9 C 3.929632 3.480005 2.246826 0.000000 10 H 4.224718 3.943205 2.741725 1.103701 0.000000 11 H 4.952093 4.248523 2.481561 1.096373 1.756644 12 C 3.480005 3.929634 3.493803 1.539751 2.173794 13 H 4.248520 4.952093 4.366426 2.173495 2.419042 14 H 3.943209 4.224726 3.766319 2.173796 3.066762 11 12 13 14 11 H 0.000000 12 C 2.173495 0.000000 13 H 2.578585 1.096373 0.000000 14 H 2.419046 1.103701 1.756644 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 0.113713 1.425032 0.064248 2 6 0 1.260278 0.726167 0.103951 3 6 0 1.260312 -0.726109 -0.103950 4 6 0 0.113779 -1.425027 -0.064250 5 1 0 0.115866 2.506224 0.184665 6 1 0 2.210965 1.227338 0.272005 7 1 0 2.211022 -1.227235 -0.272003 8 1 0 0.115980 -2.506219 -0.184672 9 6 0 -1.195351 -0.731734 0.239404 10 1 0 -1.362095 -0.763183 1.329983 11 1 0 -2.036811 -1.272123 -0.209996 12 6 0 -1.195386 0.731679 -0.239403 13 1 0 -2.036868 1.272028 0.210002 14 1 0 -1.362136 0.763124 -1.329982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548309 5.0408540 2.6736226 Standard basis: 6-31G(d) (6D, 7F) 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 218.5574204531 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= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 0.000000 0.000026 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911805 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0102 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 0.000053773 -0.000003729 -0.000023986 2 6 -0.000030224 -0.000092423 -0.000010171 3 6 -0.000030181 0.000092348 0.000010166 4 6 0.000053588 0.000003660 0.000023978 5 1 -0.000000013 -0.000007632 0.000005754 6 1 0.000004122 0.000007370 -0.000002012 7 1 0.000004122 -0.000007332 0.000002082 8 1 0.000000007 0.000007545 -0.000005859 9 6 -0.000045010 -0.000043927 -0.000054070 10 1 0.000010427 -0.000000983 0.000034248 11 1 0.000006991 0.000006438 -0.000006032 12 6 -0.000044981 0.000044057 0.000053959 13 1 0.000006961 -0.000006453 0.000006139 14 1 0.000010417 0.000001059 -0.000034197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092423 RMS 0.000031977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071215 RMS 0.000014091 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.73D-06 DEPred=-1.74D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.3586D+00 4.8714D-02 Trust test= 9.95D-01 RLast= 1.62D-02 DXMaxT set to 8.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02227 0.02346 0.03814 0.04229 0.05462 Eigenvalues --- 0.05999 0.09007 0.09324 0.09587 0.12025 Eigenvalues --- 0.12277 0.15958 0.15989 0.15998 0.20509 Eigenvalues --- 0.20942 0.21999 0.28066 0.30971 0.31660 Eigenvalues --- 0.32389 0.32886 0.32981 0.33243 0.35140 Eigenvalues --- 0.35142 0.35179 0.35217 0.38172 0.53664 Eigenvalues --- 0.55709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.70921747D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25296 -0.28423 0.01626 0.05040 -0.03539 Iteration 1 RMS(Cart)= 0.00078672 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R2 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R3 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R4 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R7 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R10 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 R11 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R12 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R13 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 A1 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A2 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A3 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A6 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A7 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A8 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A9 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A10 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A11 2.10167 -0.00001 -0.00013 -0.00006 -0.00021 2.10146 A12 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 A13 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A14 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A15 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A16 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.93494 -0.00001 0.00003 -0.00003 0.00001 1.93495 A21 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A22 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A23 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A24 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 D1 -3.10517 0.00001 0.00003 0.00010 0.00012 -3.10504 D2 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01601 D3 -0.03379 0.00000 0.00008 -0.00005 0.00004 -0.03376 D4 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D5 0.52404 0.00001 0.00099 0.00007 0.00106 0.52509 D6 2.67326 0.00001 0.00085 0.00023 0.00107 2.67434 D7 -1.58658 0.00000 0.00103 0.00020 0.00123 -1.58536 D8 -2.68629 0.00000 0.00104 -0.00007 0.00097 -2.68532 D9 -0.53706 0.00000 0.00090 0.00009 0.00099 -0.53607 D10 1.48628 0.00000 0.00108 0.00006 0.00114 1.48742 D11 -0.24016 0.00000 -0.00068 0.00004 -0.00063 -0.24079 D12 2.92156 0.00000 -0.00065 -0.00001 -0.00066 2.92091 D13 2.92157 0.00000 -0.00065 -0.00001 -0.00066 2.92091 D14 -0.19990 0.00000 -0.00062 -0.00007 -0.00068 -0.20058 D15 -3.10517 0.00001 0.00003 0.00010 0.00013 -3.10504 D16 -0.03380 0.00000 0.00009 -0.00005 0.00004 -0.03376 D17 0.01586 0.00000 -0.00001 0.00016 0.00015 0.01600 D18 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D19 -1.58658 0.00000 0.00102 0.00020 0.00122 -1.58535 D20 2.67327 0.00001 0.00084 0.00023 0.00107 2.67434 D21 0.52404 0.00000 0.00098 0.00007 0.00105 0.52510 D22 1.48628 0.00000 0.00108 0.00005 0.00114 1.48742 D23 -0.53705 0.00000 0.00090 0.00008 0.00098 -0.53607 D24 -2.68628 0.00000 0.00104 -0.00007 0.00097 -2.68531 D25 -0.73527 -0.00001 -0.00146 -0.00011 -0.00156 -0.73683 D26 -2.89363 0.00000 -0.00133 -0.00017 -0.00150 -2.89512 D27 1.36416 -0.00001 -0.00151 -0.00019 -0.00170 1.36246 D28 1.36416 -0.00001 -0.00151 -0.00019 -0.00170 1.36246 D29 -0.79420 0.00000 -0.00138 -0.00025 -0.00163 -0.79583 D30 -2.81959 0.00000 -0.00156 -0.00028 -0.00184 -2.82143 D31 -2.89363 0.00000 -0.00133 -0.00017 -0.00149 -2.89513 D32 1.23119 0.00000 -0.00120 -0.00023 -0.00143 1.22976 D33 -0.79420 0.00000 -0.00138 -0.00025 -0.00163 -0.79583 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002637 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-5.254646D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104662 -1.423522 -0.092919 2 6 0 1.251596 -0.724646 -0.118778 3 6 0 1.252434 0.723215 0.118654 4 6 0 0.106306 1.423414 0.092822 5 1 0 0.106072 -2.502066 -0.235185 6 1 0 2.202007 -1.222707 -0.297320 7 1 0 2.203423 1.220178 0.297175 8 1 0 0.108964 2.501955 0.235090 9 6 0 -1.203022 0.736844 -0.225281 10 1 0 -1.368798 0.789328 -1.315145 11 1 0 -2.044556 1.268908 0.233803 12 6 0 -1.203867 -0.735443 0.225210 13 1 0 -2.046023 -1.266534 -0.233857 14 1 0 -1.369682 -0.787736 1.315078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 1.467200 0.000000 4 C 2.852989 2.443486 1.343337 0.000000 5 H 1.087887 2.117782 3.441189 3.939160 0.000000 6 H 2.116828 1.087760 2.204843 3.397959 2.456331 7 H 3.397959 2.204843 1.087760 2.116829 4.305507 8 H 3.939160 3.441189 2.117782 1.087887 5.026071 9 C 2.528782 2.858749 2.479464 1.512252 3.493475 10 H 2.926026 3.254209 2.988479 2.135502 3.764948 11 H 3.460500 3.868228 3.343827 2.161008 4.366394 12 C 1.512252 2.479464 2.858750 2.528782 2.246967 13 H 2.161007 3.343827 3.868228 3.460500 2.481542 14 H 2.135502 2.988481 3.254212 2.926027 2.742278 6 7 8 9 10 6 H 0.000000 7 H 2.514183 0.000000 8 H 4.305507 2.456332 0.000000 9 C 3.929281 3.480005 2.246967 0.000000 10 H 4.223138 3.942838 2.742280 1.103649 0.000000 11 H 4.952123 4.248731 2.481542 1.096371 1.756669 12 C 3.480005 3.929282 3.493475 1.539666 2.173666 13 H 4.248730 4.952123 4.366393 2.173534 2.419585 14 H 3.942840 4.223142 3.764949 2.173667 3.066792 11 12 13 14 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.578212 1.096371 0.000000 14 H 2.419586 1.103649 1.756669 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 0.113653 1.425044 0.064320 2 6 0 1.260190 0.726174 0.104182 3 6 0 1.260202 -0.726155 -0.104182 4 6 0 0.113676 -1.425043 -0.064321 5 1 0 0.115678 2.506222 0.184939 6 1 0 2.210885 1.227173 0.272706 7 1 0 2.210905 -1.227138 -0.272705 8 1 0 0.115718 -2.506220 -0.184942 9 6 0 -1.195258 -0.731490 0.239955 10 1 0 -1.361052 -0.762025 1.330653 11 1 0 -2.037099 -1.272170 -0.208372 12 6 0 -1.195270 0.731472 -0.239955 13 1 0 -2.037119 1.272137 0.208375 14 1 0 -1.361067 0.762004 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547723 5.0411566 2.6740003 Standard basis: 6-31G(d) (6D, 7F) 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 218.5609595763 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000000 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 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 0.000016891 -0.000000041 0.000000720 2 6 -0.000007913 -0.000016932 -0.000001025 3 6 -0.000007903 0.000016907 0.000001029 4 6 0.000016875 0.000000028 -0.000000831 5 1 0.000001343 0.000000220 0.000003135 6 1 0.000001284 0.000001999 0.000001866 7 1 0.000001285 -0.000001987 -0.000001813 8 1 0.000001347 -0.000000241 -0.000003155 9 6 -0.000018613 -0.000010598 -0.000007304 10 1 0.000001348 0.000002082 0.000004307 11 1 0.000005650 -0.000000685 -0.000001027 12 6 -0.000018587 0.000010643 0.000007317 13 1 0.000005667 0.000000651 0.000001069 14 1 0.000001326 -0.000002044 -0.000004289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018613 RMS 0.000007642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012595 RMS 0.000003279 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.70D-08 DEPred=-5.25D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.31D-03 DXMaxT set to 8.08D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02257 0.02346 0.03815 0.04207 0.05462 Eigenvalues --- 0.06014 0.08895 0.09322 0.09415 0.12022 Eigenvalues --- 0.12084 0.15943 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28059 0.30970 0.31400 Eigenvalues --- 0.32344 0.32389 0.32886 0.33390 0.35049 Eigenvalues --- 0.35141 0.35164 0.35179 0.35483 0.53662 Eigenvalues --- 0.54573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07425 -0.08699 0.00916 -0.00370 0.00728 Iteration 1 RMS(Cart)= 0.00021486 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R2 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R3 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R4 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 A1 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A2 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A3 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A6 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A7 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A8 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A22 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A23 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A24 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 D1 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D2 0.01601 0.00000 0.00004 -0.00003 0.00001 0.01601 D3 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D4 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D5 0.52509 0.00000 -0.00026 -0.00001 -0.00027 0.52483 D6 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D7 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D8 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68559 D9 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D10 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D11 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D12 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D13 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D14 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D15 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D16 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D17 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D18 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D19 -1.58535 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D20 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D21 0.52510 0.00000 -0.00026 -0.00002 -0.00027 0.52483 D22 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D23 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D24 -2.68531 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D25 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D26 -2.89512 0.00000 0.00040 0.00004 0.00044 -2.89469 D27 1.36246 0.00000 0.00044 0.00000 0.00044 1.36290 D28 1.36246 0.00000 0.00044 0.00000 0.00044 1.36290 D29 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D30 -2.82143 0.00000 0.00050 -0.00003 0.00047 -2.82096 D31 -2.89513 0.00000 0.00040 0.00004 0.00044 -2.89469 D32 1.22976 0.00000 0.00042 0.00006 0.00047 1.23024 D33 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000710 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-3.845844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5123 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8079 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.4049 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.6676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.5487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5487 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8646 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5316 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.4323 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9451 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5317 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.9059 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.917 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -1.934 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) 176.8889 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 30.0857 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 153.2283 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -90.8342 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -153.8573 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -30.7147 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 85.2228 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.7963 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 167.3555 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 167.3556 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -11.4925 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -177.906 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) -1.9342 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) 0.917 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) 176.8887 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) -90.834 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 153.2285 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) 30.0859 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) 85.223 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) -30.7145 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -153.8572 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) -42.2172 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -165.8784 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 78.0633 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 78.0633 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -45.5979 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -161.6562 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -165.8785 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 70.4603 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -45.5979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104662 -1.423522 -0.092919 2 6 0 1.251596 -0.724646 -0.118778 3 6 0 1.252434 0.723215 0.118654 4 6 0 0.106306 1.423414 0.092822 5 1 0 0.106072 -2.502066 -0.235185 6 1 0 2.202007 -1.222707 -0.297320 7 1 0 2.203423 1.220178 0.297175 8 1 0 0.108964 2.501955 0.235090 9 6 0 -1.203022 0.736844 -0.225281 10 1 0 -1.368798 0.789328 -1.315145 11 1 0 -2.044556 1.268908 0.233803 12 6 0 -1.203867 -0.735443 0.225210 13 1 0 -2.046023 -1.266534 -0.233857 14 1 0 -1.369682 -0.787736 1.315078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 1.467200 0.000000 4 C 2.852989 2.443486 1.343337 0.000000 5 H 1.087887 2.117782 3.441189 3.939160 0.000000 6 H 2.116828 1.087760 2.204843 3.397959 2.456331 7 H 3.397959 2.204843 1.087760 2.116829 4.305507 8 H 3.939160 3.441189 2.117782 1.087887 5.026071 9 C 2.528782 2.858749 2.479464 1.512252 3.493475 10 H 2.926026 3.254209 2.988479 2.135502 3.764948 11 H 3.460500 3.868228 3.343827 2.161008 4.366394 12 C 1.512252 2.479464 2.858750 2.528782 2.246967 13 H 2.161007 3.343827 3.868228 3.460500 2.481542 14 H 2.135502 2.988481 3.254212 2.926027 2.742278 6 7 8 9 10 6 H 0.000000 7 H 2.514183 0.000000 8 H 4.305507 2.456332 0.000000 9 C 3.929281 3.480005 2.246967 0.000000 10 H 4.223138 3.942838 2.742280 1.103649 0.000000 11 H 4.952123 4.248731 2.481542 1.096371 1.756669 12 C 3.480005 3.929282 3.493475 1.539666 2.173666 13 H 4.248730 4.952123 4.366393 2.173534 2.419585 14 H 3.942840 4.223142 3.764949 2.173667 3.066792 11 12 13 14 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.578212 1.096371 0.000000 14 H 2.419586 1.103649 1.756669 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 0.113653 1.425044 0.064320 2 6 0 1.260190 0.726174 0.104182 3 6 0 1.260202 -0.726155 -0.104182 4 6 0 0.113676 -1.425043 -0.064321 5 1 0 0.115678 2.506222 0.184939 6 1 0 2.210885 1.227173 0.272706 7 1 0 2.210905 -1.227138 -0.272705 8 1 0 0.115718 -2.506220 -0.184942 9 6 0 -1.195258 -0.731490 0.239955 10 1 0 -1.361052 -0.762025 1.330653 11 1 0 -2.037099 -1.272170 -0.208372 12 6 0 -1.195270 0.731472 -0.239955 13 1 0 -2.037119 1.272137 0.208375 14 1 0 -1.361067 0.762004 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547723 5.0411566 2.6740003 ********************************************************************** 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 0.02271 -0.02480 0.69374 -0.69273 -0.11409 2 2S 0.00084 -0.00113 0.03451 -0.03446 -0.00615 3 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 4 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 5 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 6 3S 0.00313 -0.00423 -0.01051 0.01070 0.00523 7 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 8 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 9 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 10 4XX -0.00050 0.00047 -0.00639 0.00646 0.00087 11 4YY -0.00030 0.00034 -0.00647 0.00646 0.00094 12 4ZZ -0.00041 0.00031 -0.00666 0.00664 0.00096 13 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 14 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.00112 -0.00184 0.11395 -0.10127 0.69263 17 2S -0.00011 -0.00020 0.00517 -0.00469 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 0.00254 -0.00299 -0.00823 22 3PX -0.00016 -0.00101 -0.00165 0.00202 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 0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 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 0.00112 0.00184 0.11353 0.10174 0.69261 32 2S -0.00011 0.00020 0.00515 0.00471 0.03442 33 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 37 3PX -0.00016 0.00101 -0.00164 -0.00203 0.00130 38 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 39 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 42 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 43 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 44 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 45 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 46 4 C 1S 0.02271 0.02480 0.69090 0.69557 -0.11409 47 2S 0.00084 0.00113 0.03437 0.03461 -0.00615 48 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 49 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 50 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 51 3S 0.00313 0.00423 -0.01047 -0.01075 0.00523 52 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 53 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 54 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 55 4XX -0.00050 -0.00047 -0.00637 -0.00648 0.00087 56 4YY -0.00030 -0.00034 -0.00645 -0.00649 0.00094 57 4ZZ -0.00041 -0.00031 -0.00663 -0.00667 0.00096 58 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 59 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 60 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 61 5 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 62 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 63 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 64 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 65 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 66 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 67 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 68 2S 0.00037 0.00020 0.00095 0.00110 0.00008 69 9 C 1S 0.70170 0.70187 -0.02275 -0.02498 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 71 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 72 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 73 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 74 3S -0.01091 -0.01836 0.00280 0.00303 -0.00067 75 3PX -0.00104 -0.00116 0.00164 0.00117 -0.00021 76 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 77 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 81 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 82 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 83 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 84 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 85 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 86 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 87 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 88 12 C 1S 0.70177 -0.70181 -0.02285 0.02489 0.00257 89 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 90 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 91 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 92 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 93 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 94 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 95 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 96 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 97 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 98 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 99 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 100 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 101 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 102 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 2 2S 0.00550 0.17663 -0.02992 0.24689 0.02807 3 2PX 0.00015 0.01119 -0.10978 0.02207 0.16967 4 2PY -0.00014 -0.05461 0.01062 -0.02039 -0.00572 5 2PZ 0.00001 -0.00629 -0.01062 -0.00578 0.03167 6 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 7 3PX -0.00095 -0.00119 -0.01982 -0.00003 0.04194 8 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 9 3PZ 0.00020 -0.00043 -0.00185 -0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 12 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 13 4XY -0.00005 -0.00075 0.00968 -0.00131 -0.00816 14 4XZ 0.00003 0.00183 0.00154 0.00233 -0.00231 15 4YZ 0.00001 0.00156 0.00077 0.00205 -0.00182 16 2 C 1S -0.69475 -0.09472 0.10588 -0.07316 -0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 18 2PX 0.00018 -0.05350 -0.00091 -0.06342 -0.00987 19 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 20 2PZ 0.00005 -0.00799 0.00638 0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 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 0.00623 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 0.69477 -0.09472 0.10589 0.07315 0.07804 32 2S 0.03505 0.18077 -0.20690 -0.14545 -0.15889 33 2PX -0.00018 -0.05350 -0.00091 0.06342 0.00987 34 2PY 0.00030 0.02014 -0.03760 0.08558 0.09619 35 2PZ 0.00005 0.00799 -0.00638 0.00081 0.01615 36 3S -0.01718 0.11809 -0.15158 -0.09248 -0.11541 37 3PX 0.00370 -0.00463 -0.00865 -0.01138 -0.02713 38 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 39 3PZ -0.00070 0.00060 -0.00036 0.00231 0.00820 40 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 41 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 42 4ZZ -0.00651 -0.01015 0.01031 0.00654 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0.00000 0.00000 0.00050 -0.00014 -0.00241 90 2PX 0.00109 0.00005 0.00000 0.00000 -0.00002 91 2PY 0.00000 0.00000 0.00105 -0.00018 -0.00264 92 2PZ 0.00000 0.00000 0.00029 -0.00031 -0.00530 93 3S 0.00000 0.00000 0.00028 -0.00169 -0.00623 94 3PX 0.00070 0.00009 0.00000 -0.00020 -0.00042 95 3PY 0.00000 0.00000 0.00016 -0.00177 -0.00496 96 3PZ 0.00000 0.00000 0.00030 -0.00201 -0.00932 97 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00018 98 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00045 99 4ZZ 0.00000 0.00000 -0.00001 0.00005 0.00091 100 4XY -0.00016 0.00002 0.00000 0.00000 0.00001 101 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00002 0.00007 0.00021 103 13 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00118 104 2S 0.00022 0.00000 -0.00001 -0.00090 -0.00487 105 14 H 1S 0.00000 0.00000 0.00007 0.00000 0.00047 106 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.11367 0.15703 88 12 C 1S 0.00000 0.00013 2.05057 89 2S -0.00012 -0.00208 -0.01171 0.30585 90 2PX -0.00008 -0.00110 0.00000 0.00000 0.39556 91 2PY -0.00042 -0.00629 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 3S -0.00231 -0.00715 -0.03405 0.22795 0.00000 94 3PX -0.00033 -0.00133 0.00000 0.00000 0.10393 95 3PY -0.00251 -0.00987 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00001 0.00027 -0.00134 -0.00191 0.00000 98 4YY 0.00006 0.00018 -0.00123 -0.00378 0.00000 99 4ZZ 0.00000 -0.00022 -0.00141 -0.00045 0.00000 100 4XY 0.00005 0.00022 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00005 -0.00170 0.02778 0.05708 104 2S -0.00005 0.00002 -0.00067 0.01076 0.03650 105 14 H 1S -0.00002 -0.00090 -0.00159 0.02636 0.00195 106 2S -0.00118 -0.00487 -0.00043 0.00858 0.00112 91 92 93 94 95 91 2PY 0.38813 92 2PZ 0.00000 0.40177 93 3S 0.00000 0.00000 0.28464 94 3PX 0.00000 0.00000 0.00000 0.09149 95 3PY 0.09597 0.00000 0.00000 0.00000 0.07637 96 3PZ 0.00000 0.10449 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00295 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02347 0.01731 0.03186 0.03594 0.01430 104 2S 0.01576 0.01169 0.00795 0.03430 0.01458 105 14 H 1S 0.00003 0.09365 0.03058 0.00176 0.00007 106 2S 0.00002 0.06135 0.00317 0.00127 0.00006 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00988 0.00210 -0.00046 -0.00071 0.00263 104 2S 0.01045 0.00285 -0.00039 -0.00171 0.00056 105 14 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 106 2S 0.06228 -0.00265 -0.00250 0.00708 0.00000 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00158 0.00071 0.21525 104 2S 0.00035 0.00015 0.11367 0.15703 105 14 H 1S 0.00037 0.00002 -0.00046 -0.00741 0.21337 106 2S 0.00012 0.00001 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 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 1.99184 32 2S 0.70864 33 2PX 0.75978 34 2PY 0.73306 35 2PZ 0.57774 36 3S 0.50231 37 3PX 0.20188 38 3PY 0.20061 39 3PZ 0.43060 40 4XX 0.01005 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56639 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 H 1S 0.53225 62 2S 0.34174 63 6 H 1S 0.53343 64 2S 0.34384 65 7 H 1S 0.53343 66 2S 0.34384 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.665112 -0.032211 -0.039849 0.361438 -0.050021 2 C 0.665112 4.826546 0.435981 -0.032211 -0.035830 0.361585 3 C -0.032211 0.435981 4.826546 0.665112 0.005068 -0.047882 4 C -0.039849 -0.032211 0.665112 4.934232 0.000278 0.005827 5 H 0.361438 -0.035830 0.005068 0.000278 0.600691 -0.008026 6 H -0.050021 0.361585 -0.047882 0.005827 -0.008026 0.614979 7 H 0.005827 -0.047882 0.361585 -0.050021 -0.000167 -0.005102 8 H 0.000278 0.005068 -0.035830 0.361438 0.000013 -0.000167 9 C -0.028051 -0.027372 -0.035436 0.371965 0.003777 -0.000093 10 H 0.001472 0.003809 -0.007369 -0.041263 0.000035 0.000007 11 H 0.003799 0.000777 0.003142 -0.029602 -0.000140 0.000009 12 C 0.371965 -0.035436 -0.027372 -0.028050 -0.051529 0.006482 13 H -0.029602 0.003142 0.000777 0.003799 -0.004162 -0.000148 14 H -0.041263 -0.007369 0.003809 0.001472 0.002543 -0.000178 7 8 9 10 11 12 1 C 0.005827 0.000278 -0.028051 0.001472 0.003799 0.371965 2 C -0.047882 0.005068 -0.027372 0.003809 0.000777 -0.035436 3 C 0.361585 -0.035830 -0.035436 -0.007369 0.003142 -0.027372 4 C -0.050021 0.361438 0.371965 -0.041263 -0.029602 -0.028050 5 H -0.000167 0.000013 0.003777 0.000035 -0.000140 -0.051529 6 H -0.005102 -0.000167 -0.000093 0.000007 0.000009 0.006482 7 H 0.614979 -0.008025 0.006482 -0.000178 -0.000148 -0.000093 8 H -0.008025 0.600691 -0.051529 0.002543 -0.004162 0.003777 9 C 0.006482 -0.051529 5.031065 0.359874 0.364904 0.372943 10 H -0.000178 0.002543 0.359874 0.606490 -0.037742 -0.036899 11 H -0.000148 -0.004162 0.364904 -0.037742 0.599606 -0.032908 12 C -0.000093 0.003777 0.372943 -0.036899 -0.032908 5.031065 13 H 0.000009 -0.000140 -0.032908 -0.006978 -0.000081 0.364904 14 H 0.000007 0.000035 -0.036899 0.006698 -0.006978 0.359874 13 14 1 C -0.029602 -0.041263 2 C 0.003142 -0.007369 3 C 0.000777 0.003809 4 C 0.003799 0.001472 5 H -0.004162 0.002543 6 H -0.000148 -0.000178 7 H 0.000009 0.000007 8 H -0.000140 0.000035 9 C -0.032908 -0.036899 10 H -0.006978 0.006698 11 H -0.000081 -0.006978 12 C 0.364904 0.359874 13 H 0.599606 -0.037742 14 H -0.037742 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.115919 3 C -0.115919 4 C -0.123125 5 H 0.126011 6 H 0.122730 7 H 0.122730 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139524 12 C -0.298724 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C 0.006810 3 C 0.006810 4 C 0.002886 9 C -0.009697 12 C -0.009696 Electronic spatial extent (au): = 508.2420 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= -38.5577 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= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8887 YYYY= -295.4448 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= 2.185609595763D+02 E-N=-9.769113619106D+02 KE= 2.310703020605D+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 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 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 1.275050 24 V 0.087415 1.264767 25 V 0.097600 0.948795 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 1.208530 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467274 36 V 0.342131 1.413706 37 V 0.408895 1.816891 38 V 0.482373 1.628604 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 2.105783 44 V 0.601589 2.225642 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561527 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 2.578702 54 V 0.850222 2.671703 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725651 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 1.166672 2.259555 67 V 1.250755 2.325895 68 V 1.345360 2.443747 69 V 1.385947 2.442060 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 1.703700 2.741708 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 3.337606 82 V 2.007151 3.402460 83 V 2.036411 3.319205 84 V 2.054975 3.426343 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743271 92 V 2.520275 3.898883 93 V 2.530306 4.099591 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 4.824676 100 V 3.174900 4.902443 101 V 4.099212 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 10.324146 Total kinetic energy from orbitals= 2.310703020605D+02 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d)\C6H8\SCAN-USER-1\01-Dec-2016\ 0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint\\DEC1 HLY EX2 CYCLOHEXADIENE 631G OPT\\0,1\C,0.10466 15846,-1.4235220175,-0.0929190356\C,1.2515960281,-0.7246457485,-0.1187 775412\C,1.2524340884,0.7232147071,0.1186540774\C,0.1063061016,1.42341 36806,0.0928222112\H,0.1060719741,-2.5020659433,-0.2351849489\H,2.2020 065729,-1.2227066832,-0.2973199773\H,2.2034227968,1.220178453,0.297175 0873\H,0.1089636897,2.5019550875,0.2350895504\C,-1.2030216607,0.736844 3568,-0.2252806173\H,-1.3687978995,0.7893284756,-1.3151452719\H,-2.044 5556218,1.2689080134,0.2338031148\C,-1.2038666695,-0.7354425681,0.2252 104615\H,-2.0460230245,-1.2665343376,-0.2338574007\H,-1.36968196,-0.78 77364758,1.3150782903\\Version=ES64L-G09RevD.01\State=1-A\HF=-233.4189 119\RMSD=2.646e-09\RMSF=7.642e-06\Dipole=-0.148515,0.0000855,0.0000013 \Quadrupole=1.1522415,0.8934392,-2.0456808,-0.0001449,0.0001708,0.3574 865\PG=C01 [X(C6H8)]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 6 minutes 43.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 1 16:22:30 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------------------------ DEC1 HLY EX2 CYCLOHEXADIENE 631G OPT ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1046615846,-1.4235220175,-0.0929190356 C,0,1.2515960281,-0.7246457485,-0.1187775412 C,0,1.2524340884,0.7232147071,0.1186540774 C,0,0.1063061016,1.4234136806,0.0928222112 H,0,0.1060719741,-2.5020659433,-0.2351849489 H,0,2.2020065729,-1.2227066832,-0.2973199773 H,0,2.2034227968,1.220178453,0.2971750873 H,0,0.1089636897,2.5019550875,0.2350895504 C,0,-1.2030216607,0.7368443568,-0.2252806173 H,0,-1.3687978995,0.7893284756,-1.3151452719 H,0,-2.0445556218,1.2689080134,0.2338031148 C,0,-1.2038666695,-0.7354425681,0.2252104615 H,0,-2.0460230245,-1.2665343376,-0.2338574007 H,0,-1.36968196,-0.7877364758,1.3150782903 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8079 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.4049 calculate D2E/DX2 analytically ! ! A3 A(5,1,12) 118.6676 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.7261 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.5487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7151 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.5487 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.4049 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.4323 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.8646 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.9048 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9697 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5316 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 110.8645 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 108.4323 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.9451 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5317 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -177.9059 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.917 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -1.934 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,6) 176.8889 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 30.0857 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) 153.2283 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) -90.8342 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,9) -153.8573 calculate D2E/DX2 analytically ! ! D9 D(5,1,12,13) -30.7147 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,14) 85.2228 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -13.7963 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 167.3555 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) 167.3556 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -11.4925 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) -177.906 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) -1.9342 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) 0.917 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,9) 176.8887 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,10) -90.834 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,11) 153.2285 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,12) 30.0859 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) 85.223 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) -30.7145 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) -153.8572 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,1) -42.2172 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -165.8784 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 78.0633 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) 78.0633 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -45.5979 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -161.6562 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) -165.8785 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 70.4603 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -45.5979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104662 -1.423522 -0.092919 2 6 0 1.251596 -0.724646 -0.118778 3 6 0 1.252434 0.723215 0.118654 4 6 0 0.106306 1.423414 0.092822 5 1 0 0.106072 -2.502066 -0.235185 6 1 0 2.202007 -1.222707 -0.297320 7 1 0 2.203423 1.220178 0.297175 8 1 0 0.108964 2.501955 0.235090 9 6 0 -1.203022 0.736844 -0.225281 10 1 0 -1.368798 0.789328 -1.315145 11 1 0 -2.044556 1.268908 0.233803 12 6 0 -1.203867 -0.735443 0.225210 13 1 0 -2.046023 -1.266534 -0.233857 14 1 0 -1.369682 -0.787736 1.315078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 1.467200 0.000000 4 C 2.852989 2.443486 1.343337 0.000000 5 H 1.087887 2.117782 3.441189 3.939160 0.000000 6 H 2.116828 1.087760 2.204843 3.397959 2.456331 7 H 3.397959 2.204843 1.087760 2.116829 4.305507 8 H 3.939160 3.441189 2.117782 1.087887 5.026071 9 C 2.528782 2.858749 2.479464 1.512252 3.493475 10 H 2.926026 3.254209 2.988479 2.135502 3.764948 11 H 3.460500 3.868228 3.343827 2.161008 4.366394 12 C 1.512252 2.479464 2.858750 2.528782 2.246967 13 H 2.161007 3.343827 3.868228 3.460500 2.481542 14 H 2.135502 2.988481 3.254212 2.926027 2.742278 6 7 8 9 10 6 H 0.000000 7 H 2.514183 0.000000 8 H 4.305507 2.456332 0.000000 9 C 3.929281 3.480005 2.246967 0.000000 10 H 4.223138 3.942838 2.742280 1.103649 0.000000 11 H 4.952123 4.248731 2.481542 1.096371 1.756669 12 C 3.480005 3.929282 3.493475 1.539666 2.173666 13 H 4.248730 4.952123 4.366393 2.173534 2.419585 14 H 3.942840 4.223142 3.764949 2.173667 3.066792 11 12 13 14 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.578212 1.096371 0.000000 14 H 2.419586 1.103649 1.756669 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 0.113653 1.425044 0.064320 2 6 0 1.260190 0.726174 0.104182 3 6 0 1.260202 -0.726155 -0.104182 4 6 0 0.113676 -1.425043 -0.064321 5 1 0 0.115678 2.506222 0.184939 6 1 0 2.210885 1.227173 0.272706 7 1 0 2.210905 -1.227138 -0.272705 8 1 0 0.115718 -2.506220 -0.184942 9 6 0 -1.195258 -0.731490 0.239955 10 1 0 -1.361052 -0.762025 1.330653 11 1 0 -2.037099 -1.272170 -0.208372 12 6 0 -1.195270 0.731472 -0.239955 13 1 0 -2.037119 1.272137 0.208375 14 1 0 -1.361067 0.762004 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547723 5.0411566 2.6740003 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.214772852936 2.692943748935 0.121546900256 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 0.214772852936 2.692943748935 0.121546900256 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 0.214772852936 2.692943748935 0.121546900256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214772852936 2.692943748935 0.121546900256 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.381413570561 1.372270553598 0.196875481767 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 2.381413570561 1.372270553598 0.196875481767 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 2.381413570561 1.372270553598 0.196875481767 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.381413570561 1.372270553598 0.196875481767 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.381435719214 -1.372233179565 -0.196874524141 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.381435719214 -1.372233179565 -0.196874524141 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.381435719214 -1.372233179565 -0.196874524141 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.381435719214 -1.372233179565 -0.196874524141 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.214815716916 -2.692940458777 -0.121549328076 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 0.214815716916 -2.692940458777 -0.121549328076 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 0.214815716916 -2.692940458777 -0.121549328076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.214815716916 -2.692940458777 -0.121549328076 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.218600642114 4.736073695132 0.349484514164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.218600642114 4.736073695132 0.349484514164 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.177968049861 2.319020655762 0.515340268389 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.177968049861 2.319020655762 0.515340268389 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 4.178005696053 -2.318954276085 -0.515337772036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 4.178005696053 -2.318954276085 -0.515337772036 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.218675292839 -4.736070074482 -0.349489725704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.218675292839 -4.736070074482 -0.349489725704 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258710141019 -1.382316487851 0.453450159469 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 C9 Shell 26 SP 3 bf 70 - 73 -2.258710141019 -1.382316487851 0.453450159469 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 C9 Shell 27 SP 1 bf 74 - 77 -2.258710141019 -1.382316487851 0.453450159469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258710141019 -1.382316487851 0.453450159469 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.572016219653 -1.440018098731 2.514569840526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.572016219653 -1.440018098731 2.514569840526 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.849559949669 -2.404052646861 -0.393766272300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.849559949669 -2.404052646861 -0.393766272300 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.258733038594 1.382280874896 -0.453449375353 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 C12 Shell 34 SP 3 bf 89 - 92 -2.258733038594 1.382280874896 -0.453449375353 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 C12 Shell 35 SP 1 bf 93 - 96 -2.258733038594 1.382280874896 -0.453449375353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.258733038594 1.382280874896 -0.453449375353 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849597350184 2.403990851564 0.393771568617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.849597350184 2.403990851564 0.393771568617 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.572044241445 1.439979586292 -2.514568305188 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.572044241445 1.439979586292 -2.514568305188 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 218.5609595763 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-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= 4.39D-14 3.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -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 0.02271 -0.02480 0.69311 -0.69336 -0.11409 2 2S 0.00084 -0.00113 0.03448 -0.03450 -0.00615 3 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 4 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 5 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 6 3S 0.00313 -0.00423 -0.01050 0.01071 0.00523 7 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 8 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 9 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 10 4XX -0.00050 0.00047 -0.00639 0.00646 0.00087 11 4YY -0.00030 0.00034 -0.00647 0.00647 0.00094 12 4ZZ -0.00041 0.00031 -0.00665 0.00664 0.00096 13 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 14 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.00112 -0.00184 0.11386 -0.10138 0.69263 17 2S -0.00011 -0.00020 0.00517 -0.00469 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 0.00254 -0.00299 -0.00823 22 3PX -0.00016 -0.00101 -0.00165 0.00202 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 0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 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 0.00112 0.00184 0.11362 0.10164 0.69260 32 2S -0.00011 0.00020 0.00516 0.00471 0.03442 33 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 37 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 38 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 39 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 42 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 43 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 44 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 45 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 46 4 C 1S 0.02271 0.02480 0.69153 0.69494 -0.11409 47 2S 0.00084 0.00113 0.03440 0.03457 -0.00615 48 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 49 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 50 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 51 3S 0.00313 0.00423 -0.01048 -0.01074 0.00523 52 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 53 3PY 0.00130 0.00170 -0.00187 -0.00162 0.00154 54 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 55 4XX -0.00050 -0.00047 -0.00637 -0.00648 0.00087 56 4YY -0.00030 -0.00034 -0.00645 -0.00649 0.00094 57 4ZZ -0.00041 -0.00031 -0.00664 -0.00666 0.00096 58 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 59 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 60 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 61 5 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 62 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 63 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 64 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 65 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 66 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 67 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 68 2S 0.00037 0.00020 0.00095 0.00110 0.00008 69 9 C 1S 0.70171 0.70187 -0.02277 -0.02496 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 71 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 72 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 73 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 74 3S -0.01091 -0.01836 0.00280 0.00303 -0.00067 75 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 76 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 77 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 81 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 82 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 83 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 84 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 85 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 86 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 87 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 88 12 C 1S 0.70176 -0.70181 -0.02283 0.02491 0.00257 89 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 90 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 91 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 92 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 93 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 94 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 95 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 96 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 97 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 98 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 99 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 100 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 101 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 102 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 2 2S 0.00550 0.17663 -0.02992 0.24689 0.02807 3 2PX 0.00015 0.01119 -0.10978 0.02207 0.16967 4 2PY -0.00014 -0.05461 0.01062 -0.02039 -0.00572 5 2PZ 0.00001 -0.00629 -0.01062 -0.00578 0.03167 6 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 7 3PX -0.00095 -0.00119 -0.01982 -0.00003 0.04194 8 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 9 3PZ 0.00020 -0.00043 -0.00185 -0.00085 0.00809 10 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 12 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 13 4XY -0.00005 -0.00075 0.00968 -0.00131 -0.00816 14 4XZ 0.00003 0.00183 0.00154 0.00233 -0.00231 15 4YZ 0.00001 0.00156 0.00077 0.00205 -0.00182 16 2 C 1S -0.69475 -0.09472 0.10588 -0.07316 -0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 18 2PX 0.00018 -0.05350 -0.00091 -0.06342 -0.00987 19 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 20 2PZ 0.00005 -0.00799 0.00638 0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 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 0.00623 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 0.69477 -0.09472 0.10589 0.07315 0.07804 32 2S 0.03505 0.18077 -0.20690 -0.14545 -0.15889 33 2PX -0.00018 -0.05350 -0.00091 0.06342 0.00987 34 2PY 0.00030 0.02014 -0.03760 0.08558 0.09619 35 2PZ 0.00005 0.00799 -0.00638 0.00081 0.01615 36 3S -0.01718 0.11809 -0.15158 -0.09248 -0.11541 37 3PX 0.00370 -0.00463 -0.00865 -0.01138 -0.02713 38 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 39 3PZ -0.00070 0.00060 -0.00036 0.00231 0.00820 40 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 41 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 42 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 43 4XY 0.00015 0.00048 0.00095 -0.00506 0.00048 44 4XZ 0.00001 -0.00140 0.00130 0.00131 0.00073 45 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 46 4 C 1S -0.10186 -0.09271 0.01520 0.12679 0.01449 47 2S -0.00550 0.17663 -0.02994 -0.24688 -0.02807 48 2PX -0.00015 0.01119 -0.10978 -0.02206 -0.16967 49 2PY -0.00014 0.05461 -0.01063 -0.02039 -0.00572 50 2PZ 0.00001 0.00629 0.01061 -0.00578 0.03167 51 3S 0.00799 0.11312 -0.02380 -0.19779 -0.04087 52 3PX 0.00095 -0.00119 -0.01982 0.00003 -0.04194 53 3PY 0.00296 0.00356 -0.00227 0.00034 -0.00748 54 3PZ 0.00020 0.00043 0.00185 -0.00085 0.00809 55 4XX 0.00065 0.00303 0.00195 -0.00255 0.00213 56 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 57 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 58 4XY -0.00005 0.00075 -0.00968 -0.00131 -0.00816 59 4XZ 0.00003 -0.00183 -0.00154 0.00233 -0.00231 60 4YZ -0.00001 0.00156 0.00077 -0.00205 0.00182 61 5 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 62 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 63 6 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 64 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 65 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 -0.07658 66 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 67 8 H 1S 0.00006 0.03672 -0.00651 -0.07585 -0.00979 68 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 69 9 C 1S 0.00186 -0.08894 -0.11096 0.06273 -0.10245 70 2S 0.00027 0.16567 0.21506 -0.12107 0.20646 71 2PX -0.00004 0.03693 -0.02490 -0.04252 -0.01910 72 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 73 2PZ -0.00001 -0.01382 -0.01052 0.00032 0.04015 74 3S -0.00313 0.13095 0.18364 -0.10491 0.20506 75 3PX -0.00096 0.00843 -0.01144 -0.00690 -0.00975 76 3PY -0.00038 0.00474 0.00567 0.01380 -0.03514 77 3PZ 0.00051 0.00131 -0.00140 -0.00217 0.01682 78 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 79 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 80 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 81 4XY 0.00000 -0.00029 0.00218 0.00385 0.00312 82 4XZ 0.00002 -0.00126 0.00145 0.00135 0.00163 83 4YZ 0.00004 -0.00109 -0.00195 -0.00305 0.00532 84 10 H 1S 0.00009 0.04333 0.06717 -0.03748 0.09614 85 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 86 11 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 87 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 88 12 C 1S -0.00186 -0.08894 -0.11096 -0.06272 0.10245 89 2S -0.00027 0.16567 0.21507 0.12106 -0.20646 90 2PX 0.00004 0.03693 -0.02489 0.04252 0.01910 91 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 92 2PZ -0.00001 0.01382 0.01052 0.00032 0.04015 93 3S 0.00313 0.13095 0.18364 0.10490 -0.20506 94 3PX 0.00096 0.00843 -0.01144 0.00690 0.00975 95 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 96 3PZ 0.00051 -0.00131 0.00140 -0.00217 0.01682 97 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 98 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 99 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 100 4XY 0.00000 0.00029 -0.00218 0.00385 0.00312 101 4XZ 0.00002 0.00126 -0.00145 0.00135 0.00163 102 4YZ -0.00004 -0.00109 -0.00195 0.00305 -0.00532 103 13 H 1S -0.00007 0.04002 0.07234 0.03992 -0.09785 104 2S -0.00016 0.00579 0.01531 0.00892 -0.03809 105 14 H 1S -0.00009 0.04333 0.06717 0.03748 -0.09614 106 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S -0.10330 -0.00586 -0.05685 0.03452 0.00301 2 2S 0.21140 0.01185 0.11852 -0.07091 -0.00600 3 2PX 0.00130 0.00201 -0.08362 -0.03745 0.27039 4 2PY 0.07478 0.20786 0.10826 -0.03172 -0.04617 5 2PZ 0.00629 0.02125 0.04345 0.07500 0.05639 6 3S 0.17231 0.02909 0.11521 -0.10357 -0.02991 7 3PX -0.00831 0.00589 -0.03555 -0.01074 0.08444 8 3PY 0.04484 0.06814 0.04814 -0.00745 -0.00276 9 3PZ 0.00378 0.00619 0.01987 0.03947 0.02422 10 4XX -0.00763 0.00299 -0.01061 0.00990 0.00255 11 4YY 0.00451 0.00144 0.00979 -0.00515 -0.00417 12 4ZZ -0.00833 0.00009 -0.00560 0.00069 -0.00051 13 4XY 0.00053 0.00132 0.00227 0.00107 -0.00536 14 4XZ 0.00060 0.00044 -0.00314 -0.00206 -0.00206 15 4YZ 0.00167 0.00065 -0.00039 -0.00511 -0.00234 16 2 C 1S 0.05787 -0.00560 0.06298 -0.02964 -0.00779 17 2S -0.11980 0.01183 -0.13234 0.05836 0.01357 18 2PX -0.13459 0.19485 -0.08085 0.10985 -0.15817 19 2PY 0.14376 0.10994 -0.06823 0.02102 0.22252 20 2PZ 0.00803 0.02666 -0.00181 0.07401 0.02815 21 3S -0.09809 0.01758 -0.11924 0.09696 0.01674 22 3PX -0.05081 0.06871 -0.05137 0.02026 -0.06039 23 3PY 0.03556 0.03500 -0.02467 0.00015 0.08068 24 3PZ 0.00030 0.00776 0.00009 0.03212 0.01111 25 4XX 0.00362 0.00226 -0.00445 0.00392 0.00124 26 4YY -0.00408 0.00214 0.00883 -0.00341 -0.00362 27 4ZZ 0.00435 0.00015 0.00409 -0.00326 -0.00103 28 4XY -0.00691 -0.00126 -0.00955 0.01039 -0.00194 29 4XZ -0.00089 0.00036 -0.00405 -0.00107 -0.00080 30 4YZ -0.00282 0.00094 -0.00018 -0.00044 -0.00071 31 3 C 1S 0.05787 -0.00560 -0.06298 0.02964 -0.00779 32 2S -0.11980 0.01183 0.13234 -0.05836 0.01357 33 2PX -0.13459 0.19485 0.08085 -0.10986 -0.15816 34 2PY -0.14376 -0.10993 -0.06823 0.02102 -0.22253 35 2PZ -0.00803 -0.02666 -0.00181 0.07401 -0.02815 36 3S 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0.07866 0.46491 1.06728 1.32640 -0.20358 53 3PY 0.93128 0.43687 0.04528 -0.01370 0.79285 54 3PZ 0.17283 0.04091 -0.09425 -0.26720 0.12217 55 4XX 0.20733 0.69291 -0.20754 0.12669 0.60749 56 4YY 0.20387 -0.40998 0.35480 0.05609 -0.49057 57 4ZZ -0.36963 -0.37156 -0.02402 -0.08759 -0.19476 58 4XY 0.02914 0.36439 0.71636 0.67277 -0.03181 59 4XZ -0.01007 0.02198 0.13996 0.04594 -0.16765 60 4YZ 0.12063 -0.02325 0.00454 -0.10218 -0.02277 61 5 H 1S 0.14757 0.19990 -0.17535 0.03479 -0.22476 62 2S -0.24601 -0.02001 0.08335 0.02742 -0.03529 63 6 H 1S -0.07208 -0.08629 0.15646 0.02818 0.29325 64 2S 0.27401 -0.03584 -0.10992 -0.01451 0.08908 65 7 H 1S 0.07208 -0.08629 0.15646 -0.02818 -0.29325 66 2S -0.27401 -0.03584 -0.10992 0.01451 -0.08908 67 8 H 1S -0.14757 0.19990 -0.17535 -0.03479 0.22476 68 2S 0.24601 -0.02001 0.08335 -0.02742 0.03529 69 9 C 1S -0.02142 0.01296 -0.04021 -0.00247 0.04093 70 2S 0.13741 -0.05118 0.06130 0.00528 0.03379 71 2PX -0.10114 -0.07693 0.18149 0.12325 -0.11875 72 2PY 0.24723 0.08380 -0.09268 -0.14703 0.06040 73 2PZ -0.05278 0.02015 -0.04129 0.00252 0.03274 74 3S -0.26339 -0.13123 0.78769 0.30383 -1.33060 75 3PX -0.54946 -0.08244 0.40511 0.48231 -0.35062 76 3PY 0.71771 -0.08264 -0.28725 -0.69067 0.00569 77 3PZ -0.03618 -0.11134 -0.15988 0.06733 0.17216 78 4XX -0.56401 0.12125 0.18337 0.33503 0.04199 79 4YY 0.60425 -0.17987 -0.07473 -0.32339 -0.06791 80 4ZZ -0.13352 0.13025 -0.18106 -0.00177 0.12511 81 4XY 0.09432 0.18077 -0.34376 -0.14869 0.35470 82 4XZ 0.10000 0.11252 -0.20294 -0.08920 0.04021 83 4YZ -0.35711 -0.17955 0.05322 0.18034 -0.00546 84 10 H 1S 0.06626 -0.01483 0.01268 -0.03113 0.01736 85 2S -0.02651 0.05399 0.02063 -0.00312 0.02254 86 11 H 1S 0.10333 -0.08783 0.07748 -0.01833 -0.04307 87 2S 0.03958 0.02027 0.02455 0.00970 0.14329 88 12 C 1S 0.02142 0.01296 -0.04021 0.00247 -0.04093 89 2S -0.13741 -0.05118 0.06130 -0.00528 -0.03379 90 2PX 0.10113 -0.07693 0.18149 -0.12325 0.11875 91 2PY 0.24723 -0.08380 0.09268 -0.14704 0.06040 92 2PZ 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0.06228 -0.00265 -0.00250 0.00708 0.00000 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00158 0.00071 0.21525 104 2S 0.00035 0.00015 0.11367 0.15703 105 14 H 1S 0.00037 0.00002 -0.00046 -0.00741 0.21337 106 2S 0.00012 0.00001 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 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 1.99184 32 2S 0.70864 33 2PX 0.75978 34 2PY 0.73306 35 2PZ 0.57774 36 3S 0.50231 37 3PX 0.20188 38 3PY 0.20061 39 3PZ 0.43060 40 4XX 0.01005 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56639 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 H 1S 0.53225 62 2S 0.34174 63 6 H 1S 0.53343 64 2S 0.34384 65 7 H 1S 0.53343 66 2S 0.34384 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.665112 -0.032211 -0.039849 0.361438 -0.050021 2 C 0.665112 4.826546 0.435981 -0.032211 -0.035830 0.361585 3 C -0.032211 0.435981 4.826546 0.665112 0.005068 -0.047882 4 C -0.039849 -0.032211 0.665112 4.934232 0.000278 0.005827 5 H 0.361438 -0.035830 0.005068 0.000278 0.600692 -0.008026 6 H -0.050021 0.361585 -0.047882 0.005827 -0.008026 0.614979 7 H 0.005827 -0.047882 0.361585 -0.050021 -0.000167 -0.005102 8 H 0.000278 0.005068 -0.035830 0.361438 0.000013 -0.000167 9 C -0.028051 -0.027372 -0.035436 0.371965 0.003777 -0.000093 10 H 0.001472 0.003809 -0.007369 -0.041263 0.000035 0.000007 11 H 0.003799 0.000777 0.003142 -0.029602 -0.000140 0.000009 12 C 0.371965 -0.035436 -0.027372 -0.028050 -0.051529 0.006482 13 H -0.029602 0.003142 0.000777 0.003799 -0.004162 -0.000148 14 H -0.041263 -0.007369 0.003809 0.001472 0.002543 -0.000178 7 8 9 10 11 12 1 C 0.005827 0.000278 -0.028051 0.001472 0.003799 0.371965 2 C -0.047882 0.005068 -0.027372 0.003809 0.000777 -0.035436 3 C 0.361585 -0.035830 -0.035436 -0.007369 0.003142 -0.027372 4 C -0.050021 0.361438 0.371965 -0.041263 -0.029602 -0.028050 5 H -0.000167 0.000013 0.003777 0.000035 -0.000140 -0.051529 6 H -0.005102 -0.000167 -0.000093 0.000007 0.000009 0.006482 7 H 0.614979 -0.008025 0.006482 -0.000178 -0.000148 -0.000093 8 H -0.008025 0.600692 -0.051529 0.002543 -0.004162 0.003777 9 C 0.006482 -0.051529 5.031065 0.359874 0.364904 0.372943 10 H -0.000178 0.002543 0.359874 0.606490 -0.037742 -0.036899 11 H -0.000148 -0.004162 0.364904 -0.037742 0.599606 -0.032908 12 C -0.000093 0.003777 0.372943 -0.036899 -0.032908 5.031065 13 H 0.000009 -0.000140 -0.032908 -0.006978 -0.000081 0.364904 14 H 0.000007 0.000035 -0.036899 0.006698 -0.006978 0.359874 13 14 1 C -0.029602 -0.041263 2 C 0.003142 -0.007369 3 C 0.000777 0.003809 4 C 0.003799 0.001472 5 H -0.004162 0.002543 6 H -0.000148 -0.000178 7 H 0.000009 0.000007 8 H -0.000140 0.000035 9 C -0.032908 -0.036899 10 H -0.006978 0.006698 11 H -0.000081 -0.006978 12 C 0.364904 0.359874 13 H 0.599606 -0.037742 14 H -0.037742 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.115919 3 C -0.115919 4 C -0.123125 5 H 0.126011 6 H 0.122729 7 H 0.122730 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139524 12 C -0.298724 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C 0.006810 3 C 0.006810 4 C 0.002886 9 C -0.009697 12 C -0.009697 APT charges: 1 1 C -0.029413 2 C 0.000927 3 C 0.000927 4 C -0.029413 5 H -0.002467 6 H 0.001357 7 H 0.001357 8 H -0.002467 9 C 0.103924 10 H -0.043327 11 H -0.031001 12 C 0.103924 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 2 C 0.002284 3 C 0.002284 4 C -0.031880 9 C 0.029596 12 C 0.029596 Electronic spatial extent (au): = 508.2420 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= -38.5577 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= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8887 YYYY= -295.4448 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= 2.185609595763D+02 E-N=-9.769113604817D+02 KE= 2.310703016679D+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 1.204781 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 0.948795 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 1.208530 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467274 36 V 0.342131 1.413706 37 V 0.408895 1.816891 38 V 0.482373 1.628604 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 2.105783 44 V 0.601589 2.225642 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561528 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 2.578702 54 V 0.850222 2.671703 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725651 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 1.166672 2.259555 67 V 1.250755 2.325895 68 V 1.345360 2.443747 69 V 1.385947 2.442060 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 1.703700 2.741708 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 3.337606 82 V 2.007151 3.402460 83 V 2.036411 3.319205 84 V 2.054975 3.426343 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743271 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559967 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 4.824676 100 V 3.174900 4.902443 101 V 4.099212 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 10.324146 Total kinetic energy from orbitals= 2.310703016679D+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 --- -12.5872 -7.8231 -4.9394 -0.0009 -0.0003 0.0001 Low frequencies --- 189.1896 300.9965 480.9313 Diagonal vibrational polarizability: 0.9949404 1.1421466 3.9889907 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 -- 189.1896 300.9960 480.9313 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 0.05 0.00 0.00 0.18 0.09 0.05 -0.05 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 -0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 4 6 -0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 5 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 6 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 7 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 8 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 9 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 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 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 13 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 14 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3758 572.5835 674.7485 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 -0.03 0.00 0.15 0.00 0.34 -0.01 0.04 0.01 -0.06 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 0.05 0.04 -0.02 3 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 -0.05 0.04 -0.02 4 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 0.01 -0.06 5 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 -0.10 -0.05 0.45 6 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 0.03 -0.07 0.43 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 -0.03 -0.07 0.43 8 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 0.10 -0.05 0.45 9 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 -0.02 -0.04 -0.01 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 6 0.01 -0.02 0.01 0.19 0.06 0.03 0.02 -0.04 -0.01 13 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 0.13 -0.01 0.16 14 1 0.31 -0.07 -0.04 0.18 0.07 0.03 -0.19 -0.02 0.03 7 8 9 A A A Frequencies -- 765.2534 781.6813 858.7742 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 0.02 -0.05 0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 2 6 0.09 0.06 0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 3 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 4 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 5 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 6 1 0.13 0.06 -0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 7 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 8 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 9 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 0.16 -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 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 13 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 14 1 -0.22 0.42 -0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2288 971.2261 972.5730 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 -0.08 -0.14 -0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 2 6 -0.05 0.04 -0.02 0.12 0.20 0.06 0.02 0.01 0.08 3 6 0.05 0.04 -0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 4 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 5 1 -0.23 -0.15 -0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 6 1 -0.18 0.24 0.08 0.04 0.38 0.05 0.07 0.12 -0.51 7 1 0.18 0.24 0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 8 1 0.23 -0.15 -0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 9 6 -0.15 0.05 0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 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 6 0.15 0.05 0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 13 1 0.33 0.34 0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 14 1 0.13 0.16 0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 989.2771 1012.6118 1053.4395 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 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 2 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 -0.02 0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 4 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 5 1 0.04 0.04 -0.39 0.00 0.14 0.21 0.02 -0.04 0.14 6 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 7 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.04 -0.04 0.39 0.00 0.14 0.21 0.02 0.04 -0.14 9 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 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 6 0.00 0.02 0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 13 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 14 1 0.06 0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 16 17 18 A A A Frequencies -- 1078.0505 1182.5798 1201.1935 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 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 2 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 3 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 5 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 6 1 0.16 -0.34 0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 7 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 8 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 9 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 10 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 11 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 12 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 13 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 14 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4660 1280.9258 1369.8367 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 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 -0.02 0.04 0.01 3 6 0.02 0.03 -0.01 0.04 0.01 0.00 0.02 0.04 0.01 4 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 0.05 0.01 -0.01 5 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 0.33 0.00 0.04 6 1 -0.21 0.37 0.05 0.13 -0.19 0.00 0.16 -0.30 -0.03 7 1 0.21 0.37 0.05 0.13 0.19 0.00 -0.16 -0.30 -0.03 8 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 -0.33 0.00 0.04 9 6 0.00 -0.02 0.00 0.01 -0.06 0.05 0.05 -0.07 0.00 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 6 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.05 -0.07 0.00 13 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 0.23 0.39 -0.03 14 1 0.05 0.07 0.00 0.10 0.37 -0.06 0.12 0.19 -0.02 22 23 24 A A A Frequencies -- 1379.4021 1418.5328 1456.0631 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 0.03 0.03 -0.01 0.09 0.04 0.02 -0.10 -0.04 -0.02 2 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 0.01 0.14 0.02 3 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 0.01 -0.14 -0.02 4 6 0.03 -0.03 0.01 -0.09 0.04 0.02 -0.10 0.04 0.02 5 1 0.13 0.02 0.02 -0.30 0.06 -0.03 0.49 -0.05 0.06 6 1 -0.06 0.08 0.02 -0.22 0.38 0.03 0.28 -0.35 -0.03 7 1 -0.06 -0.08 -0.02 0.22 0.38 0.03 0.28 0.35 0.03 8 1 0.13 -0.02 -0.02 0.30 0.06 -0.03 0.49 0.05 -0.06 9 6 -0.05 0.14 0.03 0.10 -0.06 0.00 0.01 0.00 0.00 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 6 -0.05 -0.14 -0.03 -0.10 -0.06 0.00 0.01 0.00 0.00 13 1 0.12 0.10 0.00 0.16 0.36 -0.03 0.08 0.04 0.06 14 1 0.26 0.59 -0.05 0.12 0.13 -0.03 0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4697 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 5 1 0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 6 1 -0.01 0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 7 1 0.01 0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 8 1 -0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 9 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 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 6 0.04 -0.03 0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 13 1 -0.16 0.10 -0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 14 1 -0.42 0.24 0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2946 2979.8655 2991.0227 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.12 0.02 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 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 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 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 13 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 14 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6349 3075.9592 3166.1221 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 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 0.04 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 9 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 10 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 11 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 -0.02 -0.01 -0.01 12 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 13 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 0.02 -0.01 -0.01 14 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2066 3187.6910 3197.0593 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3289 58.2536 23.5382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 2 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 3 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 5 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 6 1 -0.35 -0.19 -0.06 0.38 0.19 0.07 0.50 0.27 0.09 7 1 -0.35 0.19 0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 8 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03709 358.00142 674.92185 X 1.00000 0.00005 0.00000 Y -0.00005 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) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (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 4287.36 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 0.328042D-43 -43.484071 -100.125773 Total V=0 0.994783D+13 12.997728 29.928376 Vib (Bot) 0.110804D-55 -55.955443 -128.842168 Vib (Bot) 1 0.105819D+01 0.024565 0.056564 Vib (Bot) 2 0.631470D+00 -0.199647 -0.459704 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057054 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168084 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336013D+01 0.526356 1.211980 Vib (V=0) 1 0.167037D+01 0.222814 0.513047 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 0.085086 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 0.000016920 -0.000000022 0.000000719 2 6 -0.000007946 -0.000016926 -0.000001019 3 6 -0.000007933 0.000016900 0.000001023 4 6 0.000016904 0.000000009 -0.000000831 5 1 0.000001340 0.000000220 0.000003134 6 1 0.000001285 0.000001999 0.000001865 7 1 0.000001286 -0.000001987 -0.000001812 8 1 0.000001344 -0.000000240 -0.000003155 9 6 -0.000018599 -0.000010589 -0.000007303 10 1 0.000001344 0.000002080 0.000004305 11 1 0.000005644 -0.000000684 -0.000001025 12 6 -0.000018572 0.000010632 0.000007316 13 1 0.000005661 0.000000650 0.000001068 14 1 0.000001322 -0.000002042 -0.000004287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018599 RMS 0.000007644 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012587 RMS 0.000003279 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= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018862 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 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R2 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R3 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R4 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 A1 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A2 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A3 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A7 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A8 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A22 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A23 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D2 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D3 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D4 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D5 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D6 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D7 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D8 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D9 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D10 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D11 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D12 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D13 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D14 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D15 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D16 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D17 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D18 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D19 -1.58535 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D20 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D22 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D23 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D24 -2.68531 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D25 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D26 -2.89512 0.00000 0.00000 0.00039 0.00039 -2.89474 D27 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D28 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D29 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D30 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D31 -2.89513 0.00000 0.00000 0.00039 0.00039 -2.89474 D32 1.22976 0.00000 0.00000 0.00043 0.00043 1.23019 D33 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-4.768794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5123 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8079 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.4049 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.6676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.5487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5487 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8646 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5316 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.4323 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9451 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5317 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -177.9059 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.917 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -1.934 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) 176.8889 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 30.0857 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 153.2283 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -90.8342 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -153.8573 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -30.7147 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 85.2228 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.7963 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 167.3555 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 167.3556 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -11.4925 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -177.906 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) -1.9342 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) 0.917 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) 176.8887 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) -90.834 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 153.2285 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) 30.0859 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) 85.223 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) -30.7145 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -153.8572 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) -42.2172 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -165.8784 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 78.0633 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 78.0633 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -45.5979 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -161.6562 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -165.8785 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 70.4603 -DE/DX = 0.0 ! ! 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,0.00004426,0.00147944,-0.01016848,-0.00002997,0.00263186,0.00099402,- 0.00063169,-0.00002670,0.00116360,0.02925594,0.01155159,-0.28290940,0. 00111141,0.00011658,-0.01513507,-0.03821886,-0.01189036,0.31085917\\-0 .00001692,0.00000002,-0.00000072,0.00000795,0.00001693,0.00000102,0.00 000793,-0.00001690,-0.00000102,-0.00001690,0.,0.00000083,-0.00000134,- 0.00000022,-0.00000313,-0.00000129,-0.00000200,-0.00000186,-0.00000129 ,0.00000199,0.00000181,-0.00000134,0.00000024,0.00000315,0.00001860,0. 00001059,0.00000730,-0.00000134,-0.00000208,-0.00000431,-0.00000564,0. 00000068,0.00000102,0.00001857,-0.00001063,-0.00000732,-0.00000566,-0. 00000065,-0.00000107,-0.00000132,0.00000204,0.00000429\\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 7 minutes 48.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 1 16:24:30 2016.