Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\cyclohexadi ene\jmol-631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26025 -0.72619 0.10406 C -1.26025 0.72619 -0.10406 C -0.11374 1.42507 -0.06428 C 1.19536 0.7316 0.23964 C 1.19536 -0.7316 -0.23964 C -0.11374 -1.42507 0.06428 H -2.21098 -1.22719 0.27235 H -2.21098 1.22719 -0.27235 H -0.11584 2.50626 -0.18473 H 2.03692 1.27217 -0.20932 H 1.36167 -0.76269 -1.33023 H -0.11584 -2.50626 0.18473 H 1.36167 0.76269 1.33023 H 2.03692 -1.27217 0.20932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 estimate D2E/DX2 ! ! R2 R(1,6) 1.3433 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3433 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.5123 estimate D2E/DX2 ! ! R7 R(3,9) 1.0879 estimate D2E/DX2 ! ! R8 R(4,5) 1.5397 estimate D2E/DX2 ! ! R9 R(4,10) 1.0964 estimate D2E/DX2 ! ! R10 R(4,13) 1.1036 estimate D2E/DX2 ! ! R11 R(5,6) 1.5123 estimate D2E/DX2 ! ! R12 R(5,11) 1.1036 estimate D2E/DX2 ! ! R13 R(5,14) 1.0964 estimate D2E/DX2 ! ! R14 R(6,12) 1.0879 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7171 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.5463 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.7265 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7171 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.5463 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.7265 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4112 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.8061 estimate D2E/DX2 ! ! A9 A(4,3,9) 118.6632 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.9141 estimate D2E/DX2 ! ! A11 A(3,4,10) 110.859 estimate D2E/DX2 ! ! A12 A(3,4,13) 108.429 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.9431 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.5346 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.9679 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.9141 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5346 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.9431 estimate D2E/DX2 ! ! A19 A(6,5,11) 108.429 estimate D2E/DX2 ! ! A20 A(6,5,14) 110.859 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.9679 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.4112 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.8061 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.6632 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -13.7778 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 167.3735 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 167.3735 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -11.4751 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.9333 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -177.9064 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 176.8901 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.917 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.9333 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -177.9064 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 176.8901 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.917 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 30.0504 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 153.1929 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -90.8768 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -153.8913 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -30.7487 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 85.1816 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -42.1657 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 78.1186 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -165.8248 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -165.8248 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -45.5406 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 70.516 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 78.1186 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -161.5972 estimate D2E/DX2 ! ! D27 D(13,4,5,14) -45.5406 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 30.0504 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -153.8913 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -90.8768 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 85.1816 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 153.1929 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -30.7487 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260248 -0.726189 0.104061 2 6 0 -1.260248 0.726189 -0.104061 3 6 0 -0.113735 1.425066 -0.064275 4 6 0 1.195355 0.731601 0.239644 5 6 0 1.195355 -0.731601 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272354 8 1 0 -2.210984 1.227189 -0.272354 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 2.036917 1.272171 -0.209324 11 1 0 1.361674 -0.762689 -1.330230 12 1 0 -0.115835 -2.506263 0.184729 13 1 0 1.361674 0.762689 1.330230 14 1 0 2.036917 -1.272171 0.209324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467214 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858937 2.479546 1.512275 0.000000 5 C 2.479546 2.858937 2.528969 1.539700 0.000000 6 C 1.343318 2.443507 2.853030 2.528969 1.512275 7 H 1.087760 2.204829 3.397974 3.929513 3.480071 8 H 2.204829 1.087760 2.116815 3.480071 3.929513 9 H 3.441196 2.117747 1.087888 2.246939 3.493708 10 H 3.868197 3.343722 2.160954 1.096364 2.173534 11 H 2.988812 3.254954 2.926730 2.173722 1.103633 12 H 2.117747 3.441196 3.939207 3.493708 2.246939 13 H 3.254954 2.988812 2.135467 1.103633 2.173722 14 H 3.343722 3.868197 3.460527 2.173534 1.096364 6 7 8 9 10 6 C 0.000000 7 H 2.116815 0.000000 8 H 3.397974 2.514096 0.000000 9 H 3.939207 4.305489 2.456289 0.000000 10 H 3.460527 4.952118 4.248607 2.481518 0.000000 11 H 2.135467 3.943085 4.224050 3.765800 2.419305 12 H 1.087888 2.456289 4.305489 5.026123 4.366484 13 H 2.926730 4.224050 3.943085 2.741931 1.756631 14 H 2.160954 4.248607 4.952118 4.366484 2.578554 11 12 13 14 11 H 0.000000 12 H 2.741931 0.000000 13 H 3.066729 3.765800 0.000000 14 H 1.756631 2.481518 2.419305 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727737 -0.092615 1.260248 2 6 0 0.727737 0.092615 1.260248 3 6 0 1.425901 0.041831 0.113735 4 6 0 0.727737 -0.251133 -1.195355 5 6 0 -0.727737 0.251133 -1.195355 6 6 0 -1.425901 -0.041831 0.113735 7 1 0 -1.231325 -0.252999 2.210984 8 1 0 1.231325 0.252999 2.210984 9 1 0 2.508861 0.145247 0.115835 10 1 0 1.275309 0.189269 -2.036917 11 1 0 -0.741651 1.342073 -1.361674 12 1 0 -2.508861 -0.145247 0.115835 13 1 0 0.741651 -1.342073 -1.361674 14 1 0 -1.275309 -0.189269 -2.036917 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546197 5.0409019 2.6737066 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.375224268224 -0.175016802121 2.381523923103 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 -1.375224268224 -0.175016802121 2.381523923103 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 -1.375224268224 -0.175016802121 2.381523923103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.375224268224 -0.175016802121 2.381523923103 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.375224268224 0.175016802121 2.381523923103 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 1.375224268224 0.175016802121 2.381523923103 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 1.375224268224 0.175016802121 2.381523923103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.375224268224 0.175016802121 2.381523923103 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.694562989525 0.079048449809 0.214928345310 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 2.694562989525 0.079048449809 0.214928345310 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 2.694562989525 0.079048449809 0.214928345310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.694562989525 0.079048449809 0.214928345310 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.375224268224 -0.474572032434 -2.258893237989 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 1.375224268224 -0.474572032434 -2.258893237989 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 1.375224268224 -0.474572032434 -2.258893237989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.375224268224 -0.474572032434 -2.258893237989 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.375224268224 0.474572032434 -2.258893237989 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.375224268224 0.474572032434 -2.258893237989 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.375224268224 0.474572032434 -2.258893237989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.375224268224 0.474572032434 -2.258893237989 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.694562989525 -0.079048449809 0.214928345310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.694562989525 -0.079048449809 0.214928345310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.694562989525 -0.079048449809 0.214928345310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.694562989525 -0.079048449809 0.214928345310 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.326866777075 -0.478099284121 4.178154587779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.326866777075 -0.478099284121 4.178154587779 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.326866777075 0.478099284121 4.178154587779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.326866777075 0.478099284121 4.178154587779 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.741059726666 0.274477475096 0.218896770189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.741059726666 0.274477475096 0.218896770189 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.409984630052 0.357666302168 -3.849214941832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.409984630052 0.357666302168 -3.849214941832 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.401517617562 2.536150386921 -2.573190598684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.401517617562 2.536150386921 -2.573190598684 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.741059726666 -0.274477475096 0.218896770189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.741059726666 -0.274477475096 0.218896770189 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.401517617562 -2.536150386921 -2.573190598684 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 1.401517617562 -2.536150386921 -2.573190598684 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.409984630052 -0.357666302168 -3.849214941832 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 -2.409984630052 -0.357666302168 -3.849214941832 0.1612777588D+00 0.1000000000D+01 There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5566686535 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418912822 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55214 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72750 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74442 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00183 0.11367 -0.10145 0.69263 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX -0.00001 -0.00005 0.00003 -0.00019 -0.00008 4 2PY 0.00000 0.00005 -0.00003 0.00001 0.00000 5 2PZ 0.00011 0.00001 0.00022 -0.00023 -0.00009 6 3S 0.00037 0.00226 0.00254 -0.00300 -0.00823 7 3PX -0.00034 0.00139 -0.00027 0.00033 0.00074 8 3PY -0.00002 0.00012 0.00023 -0.00018 -0.00015 9 3PZ -0.00016 -0.00101 -0.00165 0.00203 0.00130 10 4XX 0.00001 -0.00001 -0.00129 0.00114 -0.00680 11 4YY -0.00011 -0.00004 -0.00124 0.00107 -0.00677 12 4ZZ 0.00000 -0.00005 -0.00123 0.00113 -0.00652 13 4XY 0.00001 -0.00002 0.00000 0.00001 -0.00003 14 4XZ 0.00004 0.00000 -0.00007 0.00000 0.00006 15 4YZ -0.00002 0.00003 0.00000 0.00001 -0.00004 16 2 C 1S 0.00112 0.00183 0.11367 0.10145 0.69263 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX 0.00001 -0.00005 -0.00003 -0.00019 0.00008 19 2PY 0.00000 0.00005 0.00003 0.00001 0.00000 20 2PZ 0.00011 -0.00001 0.00022 0.00023 -0.00009 21 3S 0.00037 -0.00226 0.00254 0.00300 -0.00823 22 3PX 0.00034 0.00139 0.00027 0.00033 -0.00074 23 3PY 0.00002 0.00012 -0.00023 -0.00018 0.00015 24 3PZ -0.00016 0.00101 -0.00165 -0.00203 0.00130 25 4XX 0.00001 0.00001 -0.00129 -0.00114 -0.00680 26 4YY -0.00011 0.00004 -0.00124 -0.00107 -0.00677 27 4ZZ 0.00000 0.00005 -0.00123 -0.00113 -0.00652 28 4XY 0.00001 0.00002 0.00000 -0.00001 -0.00003 29 4XZ -0.00004 0.00000 0.00007 0.00000 -0.00006 30 4YZ 0.00002 0.00003 0.00000 0.00001 0.00004 31 3 C 1S 0.02266 0.02474 0.69233 0.69416 -0.11402 32 2S 0.00084 0.00112 0.03444 0.03454 -0.00614 33 2PX 0.00013 -0.00001 -0.00011 -0.00011 0.00021 34 2PY 0.00001 0.00003 -0.00002 -0.00004 0.00002 35 2PZ 0.00013 0.00007 -0.00007 -0.00010 -0.00020 36 3S 0.00313 0.00424 -0.01049 -0.01073 0.00523 37 3PX -0.00131 -0.00171 0.00188 0.00163 -0.00154 38 3PY -0.00034 -0.00039 0.00035 0.00022 -0.00010 39 3PZ -0.00192 -0.00161 -0.00001 0.00002 0.00117 40 4XX -0.00030 -0.00034 -0.00646 -0.00648 0.00094 41 4YY -0.00040 -0.00031 -0.00665 -0.00665 0.00096 42 4ZZ -0.00050 -0.00047 -0.00638 -0.00647 0.00087 43 4XY -0.00005 0.00004 0.00000 0.00001 0.00001 44 4XZ -0.00007 -0.00012 -0.00011 -0.00008 0.00001 45 4YZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 46 4 C 1S 0.70174 0.70184 -0.02274 -0.02487 0.00256 47 2S 0.03531 0.03572 -0.00137 -0.00124 0.00008 48 2PX 0.00001 -0.00005 0.00006 -0.00013 -0.00001 49 2PY -0.00004 0.00003 0.00000 -0.00012 0.00002 50 2PZ 0.00008 0.00004 -0.00019 -0.00010 -0.00006 51 3S -0.01091 -0.01837 0.00280 0.00302 -0.00067 52 3PX -0.00111 0.00206 0.00003 0.00057 -0.00004 53 3PY 0.00022 -0.00105 -0.00014 0.00064 -0.00015 54 3PZ -0.00104 -0.00116 0.00164 0.00116 -0.00021 55 4XX -0.00661 -0.00608 0.00003 0.00005 0.00001 56 4YY -0.00635 -0.00616 0.00013 0.00021 -0.00004 57 4ZZ -0.00642 -0.00622 -0.00002 0.00001 0.00004 58 4XY 0.00012 -0.00003 -0.00006 -0.00001 0.00002 59 4XZ -0.00006 -0.00002 -0.00014 -0.00010 0.00004 60 4YZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 61 5 C 1S 0.70174 -0.70184 -0.02274 0.02487 0.00256 62 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 63 2PX -0.00001 -0.00005 -0.00006 -0.00013 0.00001 64 2PY 0.00004 0.00003 0.00000 -0.00012 -0.00002 65 2PZ 0.00008 -0.00004 -0.00019 0.00010 -0.00006 66 3S -0.01091 0.01837 0.00280 -0.00302 -0.00067 67 3PX 0.00111 0.00206 -0.00003 0.00057 0.00004 68 3PY -0.00022 -0.00105 0.00014 0.00064 0.00015 69 3PZ -0.00104 0.00116 0.00164 -0.00116 -0.00021 70 4XX -0.00661 0.00608 0.00003 -0.00005 0.00001 71 4YY -0.00635 0.00616 0.00013 -0.00021 -0.00004 72 4ZZ -0.00642 0.00622 -0.00002 -0.00001 0.00004 73 4XY 0.00012 0.00003 -0.00006 0.00001 0.00002 74 4XZ 0.00006 -0.00002 0.00014 -0.00010 -0.00004 75 4YZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 76 6 C 1S 0.02266 -0.02474 0.69233 -0.69416 -0.11402 77 2S 0.00084 -0.00112 0.03444 -0.03454 -0.00614 78 2PX -0.00013 -0.00001 0.00011 -0.00011 -0.00021 79 2PY -0.00001 0.00003 0.00002 -0.00004 -0.00002 80 2PZ 0.00013 -0.00007 -0.00007 0.00010 -0.00020 81 3S 0.00313 -0.00424 -0.01049 0.01073 0.00523 82 3PX 0.00131 -0.00171 -0.00188 0.00163 0.00154 83 3PY 0.00034 -0.00039 -0.00035 0.00022 0.00010 84 3PZ -0.00192 0.00161 -0.00001 -0.00002 0.00117 85 4XX -0.00030 0.00034 -0.00646 0.00648 0.00094 86 4YY -0.00040 0.00031 -0.00665 0.00665 0.00096 87 4ZZ -0.00050 0.00047 -0.00638 0.00647 0.00087 88 4XY -0.00005 -0.00004 0.00000 -0.00001 0.00001 89 4XZ 0.00007 -0.00012 0.00011 -0.00008 -0.00001 90 4YZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00042 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00109 0.00008 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 1 1 C 1S 0.69477 -0.09472 0.10588 0.07315 -0.07804 2 2S 0.03505 0.18078 -0.20689 -0.14545 0.15890 3 2PX 0.00030 0.02026 -0.03769 0.08558 -0.09644 4 2PY 0.00004 0.00766 -0.00578 -0.00054 -0.01461 5 2PZ -0.00018 -0.05349 -0.00090 0.06342 -0.00988 6 3S -0.01718 0.11810 -0.15156 -0.09248 0.11542 7 3PX -0.00301 0.00394 -0.00714 0.02167 -0.03030 8 3PY -0.00065 0.00054 -0.00025 0.00196 -0.00771 9 3PZ 0.00371 -0.00463 -0.00865 -0.01138 0.02713 10 4XX -0.00607 0.00298 -0.00525 0.00709 -0.00684 11 4YY -0.00651 -0.01020 0.01038 0.00653 -0.00636 12 4ZZ -0.00623 0.00269 0.00132 -0.00646 0.00334 13 4XY 0.00007 0.00157 -0.00238 0.00032 -0.00009 14 4XZ 0.00015 0.00046 0.00097 -0.00504 -0.00049 15 4YZ 0.00000 -0.00141 0.00128 0.00139 -0.00072 16 2 C 1S -0.69477 -0.09472 0.10588 -0.07315 0.07804 17 2S -0.03505 0.18078 -0.20689 0.14545 -0.15890 18 2PX 0.00030 -0.02026 0.03769 0.08558 -0.09644 19 2PY 0.00004 -0.00766 0.00578 -0.00054 -0.01461 20 2PZ 0.00018 -0.05349 -0.00090 -0.06342 0.00988 21 3S 0.01718 0.11810 -0.15156 0.09248 -0.11542 22 3PX -0.00301 -0.00394 0.00714 0.02167 -0.03030 23 3PY -0.00065 -0.00054 0.00025 0.00196 -0.00771 24 3PZ -0.00371 -0.00463 -0.00865 0.01138 -0.02713 25 4XX 0.00607 0.00298 -0.00525 -0.00709 0.00684 26 4YY 0.00651 -0.01020 0.01038 -0.00653 0.00636 27 4ZZ 0.00623 0.00269 0.00132 0.00646 -0.00334 28 4XY -0.00007 0.00157 -0.00238 -0.00032 0.00009 29 4XZ 0.00015 -0.00046 -0.00097 -0.00504 -0.00049 30 4YZ 0.00000 0.00141 -0.00128 0.00139 -0.00072 31 3 C 1S 0.10180 -0.09272 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17664 -0.02993 0.24688 -0.02809 33 2PX -0.00014 -0.05470 0.01046 -0.02047 0.00523 34 2PY 0.00001 -0.00542 -0.01077 -0.00545 -0.03171 35 2PZ 0.00015 0.01119 -0.10978 0.02206 -0.16969 36 3S -0.00799 0.11313 -0.02380 0.19779 -0.04086 37 3PX 0.00296 -0.00357 0.00224 0.00032 0.00734 38 3PY 0.00015 -0.00037 -0.00188 -0.00086 -0.00819 39 3PZ -0.00095 -0.00119 -0.01982 -0.00003 -0.04194 40 4XX -0.00076 0.00226 -0.00017 0.00097 -0.00020 41 4YY -0.00087 -0.00976 0.00188 -0.01198 0.00204 42 4ZZ -0.00065 0.00303 0.00195 0.00255 0.00213 43 4XY 0.00001 0.00134 0.00081 0.00181 0.00186 44 4XZ -0.00005 -0.00072 0.00970 -0.00127 0.00820 45 4YZ 0.00003 0.00184 0.00139 0.00235 0.00218 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06273 -0.10245 47 2S -0.00027 0.16567 0.21508 0.12107 0.20646 48 2PX 0.00000 -0.01964 -0.04027 0.06396 0.09738 49 2PY -0.00001 0.01411 0.01113 -0.00069 -0.04164 50 2PZ 0.00004 0.03692 -0.02490 0.04251 -0.01911 51 3S 0.00313 0.13094 0.18365 0.10491 0.20503 52 3PX -0.00038 -0.00476 -0.00565 0.01377 0.03489 53 3PY 0.00052 -0.00123 0.00149 -0.00239 -0.01735 54 3PZ 0.00096 0.00842 -0.01144 0.00690 -0.00977 55 4XX -0.00005 0.00106 0.00320 -0.00626 -0.01004 56 4YY -0.00003 -0.00284 0.00024 -0.00091 0.00325 57 4ZZ -0.00009 0.00171 -0.00510 0.00599 0.00011 58 4XY -0.00004 -0.00116 -0.00200 0.00314 0.00556 59 4XZ 0.00000 0.00031 -0.00220 0.00387 -0.00314 60 4YZ 0.00002 0.00125 -0.00141 0.00129 -0.00158 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06273 0.10245 62 2S 0.00027 0.16567 0.21508 -0.12107 -0.20646 63 2PX 0.00000 0.01964 0.04027 0.06396 0.09738 64 2PY -0.00001 -0.01411 -0.01113 -0.00069 -0.04164 65 2PZ -0.00004 0.03692 -0.02490 -0.04251 0.01911 66 3S -0.00313 0.13094 0.18365 -0.10491 -0.20503 67 3PX -0.00038 0.00476 0.00565 0.01377 0.03489 68 3PY 0.00052 0.00123 -0.00149 -0.00239 -0.01735 69 3PZ -0.00096 0.00842 -0.01144 -0.00690 0.00977 70 4XX 0.00005 0.00106 0.00320 0.00626 0.01004 71 4YY 0.00003 -0.00284 0.00024 0.00091 -0.00325 72 4ZZ 0.00009 0.00171 -0.00510 -0.00599 -0.00011 73 4XY 0.00004 -0.00116 -0.00200 -0.00314 -0.00556 74 4XZ 0.00000 -0.00031 0.00220 0.00387 -0.00314 75 4YZ 0.00002 -0.00125 0.00141 0.00129 -0.00158 76 6 C 1S -0.10180 -0.09272 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17664 -0.02993 -0.24688 0.02809 78 2PX -0.00014 0.05470 -0.01046 -0.02047 0.00523 79 2PY 0.00001 0.00542 0.01077 -0.00545 -0.03171 80 2PZ -0.00015 0.01119 -0.10978 -0.02206 0.16969 81 3S 0.00799 0.11313 -0.02380 -0.19779 0.04086 82 3PX 0.00296 0.00357 -0.00224 0.00032 0.00734 83 3PY 0.00015 0.00037 0.00188 -0.00086 -0.00819 84 3PZ 0.00095 -0.00119 -0.01982 0.00003 0.04194 85 4XX 0.00076 0.00226 -0.00017 -0.00097 0.00020 86 4YY 0.00087 -0.00976 0.00188 0.01198 -0.00204 87 4ZZ 0.00065 0.00303 0.00195 -0.00255 -0.00213 88 4XY -0.00001 0.00134 0.00081 -0.00181 -0.00186 89 4XZ -0.00005 0.00072 -0.00970 -0.00127 0.00820 90 4YZ 0.00003 -0.00184 -0.00139 0.00235 0.00218 91 7 H 1S -0.00029 0.03726 -0.06326 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00203 0.02253 93 8 H 1S 0.00029 0.03726 -0.06326 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00203 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00453 97 10 H 1S -0.00007 0.04002 0.07235 0.03993 0.09785 98 2S -0.00016 0.00578 0.01531 0.00891 0.03809 99 11 H 1S 0.00009 0.04332 0.06718 -0.03749 -0.09614 100 2S -0.00010 0.00153 0.01503 -0.00567 -0.03500 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 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11 4YY -0.31604 0.24550 0.17356 0.04877 -0.33193 12 4ZZ 0.43886 -0.12553 -0.52435 -0.62328 -0.35851 13 4XY -0.03758 0.16161 0.01878 0.10254 0.08629 14 4XZ 0.20204 -0.44542 -0.15641 -0.51999 0.64505 15 4YZ -0.11988 0.07431 0.11640 -0.01647 0.08479 16 2 C 1S 0.04308 0.02457 0.02477 0.00565 0.06886 17 2S 0.17498 -0.14719 -0.12660 0.13321 -0.12440 18 2PX -0.13836 -0.31763 -0.01310 0.36013 0.04117 19 2PY 0.01537 0.00226 0.03303 0.00761 0.02487 20 2PZ 0.12396 0.37533 0.23980 -0.30257 0.09646 21 3S -2.09362 -0.94274 -1.05527 -0.01311 -2.08231 22 3PX 0.04856 -0.18320 -0.47786 1.52070 0.76292 23 3PY 0.14062 0.05311 0.03935 0.15890 0.15953 24 3PZ 1.34515 0.45195 0.44035 -0.82583 0.83796 25 4XX 0.18067 -0.17665 0.26271 -0.51941 -0.48856 26 4YY 0.31604 0.24550 0.17356 -0.04877 0.33193 27 4ZZ -0.43886 -0.12553 -0.52435 0.62328 0.35851 28 4XY 0.03758 0.16161 0.01878 -0.10254 -0.08629 29 4XZ 0.20204 0.44542 0.15641 -0.51999 0.64505 30 4YZ -0.11988 -0.07431 -0.11640 -0.01647 0.08479 31 3 C 1S -0.05542 -0.04871 0.01039 0.00075 -0.04238 32 2S -0.03673 0.17410 0.02893 -0.20465 0.07122 33 2PX -0.19905 -0.19979 -0.07869 0.19538 -0.08629 34 2PY -0.00912 -0.00991 0.02766 -0.02404 0.00648 35 2PZ 0.14523 0.26494 0.33601 -0.40732 0.19734 36 3S 2.47224 1.09197 0.24770 -0.62046 1.60292 37 3PX -0.93503 -0.43807 -0.04391 -0.01762 -0.79499 38 3PY -0.15808 -0.03413 0.09482 -0.26673 -0.10953 39 3PZ 0.07857 0.46470 1.06736 -1.32697 -0.20354 40 4XX 0.20720 -0.41048 0.35489 -0.05333 -0.49114 41 4YY -0.37288 -0.37116 -0.02409 0.08476 -0.19438 42 4ZZ 0.20728 0.69298 -0.20760 -0.12665 0.60757 43 4XY 0.11006 -0.02241 -0.00231 0.10462 -0.01735 44 4XZ -0.02900 -0.36464 -0.71848 0.67347 0.03438 45 4YZ 0.01043 -0.01641 -0.12848 0.03531 0.16695 46 4 C 1S -0.02138 0.01298 -0.04021 0.00247 0.04096 47 2S 0.13765 -0.05098 0.06144 -0.00522 0.03383 48 2PX -0.24627 -0.08421 0.09325 -0.14695 -0.06087 49 2PY 0.05659 -0.01883 0.03978 0.00483 -0.03174 50 2PZ -0.10115 -0.07701 0.18152 -0.12322 -0.11878 51 3S -0.26523 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0.13513 -0.18256 -0.00666 -0.12544 72 4ZZ 0.56398 0.12096 0.18347 0.33513 -0.04191 73 4XY 0.36982 -0.17376 0.05116 0.18591 0.00187 74 4XZ -0.09580 0.18260 -0.34679 -0.15005 -0.35530 75 4YZ -0.09843 0.10977 -0.19733 -0.08678 -0.03462 76 6 C 1S 0.05542 -0.04871 0.01039 -0.00075 0.04238 77 2S 0.03673 0.17410 0.02893 0.20465 -0.07122 78 2PX -0.19905 0.19979 0.07869 0.19538 -0.08629 79 2PY -0.00912 0.00991 -0.02766 -0.02404 0.00648 80 2PZ -0.14523 0.26494 0.33601 0.40732 -0.19734 81 3S -2.47224 1.09197 0.24770 0.62046 -1.60292 82 3PX -0.93503 0.43807 0.04391 -0.01762 -0.79499 83 3PY -0.15808 0.03413 -0.09482 -0.26673 -0.10953 84 3PZ -0.07857 0.46470 1.06736 1.32697 0.20354 85 4XX -0.20720 -0.41048 0.35489 0.05333 0.49114 86 4YY 0.37288 -0.37116 -0.02409 -0.08476 0.19438 87 4ZZ -0.20728 0.69298 -0.20760 0.12665 -0.60757 88 4XY -0.11006 -0.02241 -0.00231 -0.10462 0.01735 89 4XZ -0.02900 0.36464 0.71848 0.67347 0.03438 90 4YZ 0.01043 0.01641 0.12848 0.03531 0.16695 91 7 H 1S -0.07216 -0.08626 0.15648 -0.02812 0.29324 92 2S 0.27451 -0.03592 -0.10991 0.01442 0.08915 93 8 H 1S 0.07216 -0.08626 0.15648 0.02812 -0.29324 94 2S -0.27451 -0.03592 -0.10991 -0.01442 -0.08915 95 9 H 1S -0.14764 0.19984 -0.17537 0.03479 0.22474 96 2S 0.24625 -0.01984 0.08337 0.02735 0.03533 97 10 H 1S 0.10336 -0.08781 0.07745 0.01831 -0.04300 98 2S 0.03959 0.02018 0.02449 -0.00972 0.14327 99 11 H 1S -0.06633 -0.01485 0.01266 -0.03115 -0.01732 100 2S 0.02658 0.05400 0.02058 -0.00309 -0.02257 101 12 H 1S 0.14764 0.19984 -0.17537 -0.03479 -0.22474 102 2S -0.24625 -0.01984 0.08337 -0.02735 -0.03533 103 13 H 1S 0.06633 -0.01485 0.01266 0.03115 0.01732 104 2S -0.02658 0.05400 0.02058 0.00309 0.02257 105 14 H 1S -0.10336 -0.08781 0.07745 -0.01831 0.04300 106 2S -0.03959 0.02018 0.02449 0.00972 -0.14327 101 102 103 104 105 V V V V V Eigenvalues -- 4.09916 4.16098 4.17204 4.37323 4.38664 1 1 C 1S -0.27952 0.13919 0.17592 0.08568 -0.24333 2 2S 1.84289 -0.90990 -0.93009 -0.44103 1.43535 3 2PX 0.04561 0.14530 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0.03693 0.05576 24 3PZ 0.03376 -0.00564 0.25707 0.25121 0.31469 25 4XX -0.99135 -0.60491 0.59776 0.35748 1.16326 26 4YY -1.08030 -0.55260 0.67358 0.29727 0.90344 27 4ZZ -1.12451 -0.42560 0.75108 0.44637 1.00280 28 4XY 0.01867 -0.02143 -0.02206 -0.01264 0.02521 29 4XZ -0.00421 -0.05637 -0.08092 -0.12129 -0.10951 30 4YZ -0.00982 -0.00039 0.00478 0.01833 -0.01084 31 3 C 1S -0.15431 -0.29763 -0.15014 -0.26761 -0.04993 32 2S 1.08333 1.85271 0.85692 1.52963 0.18191 33 2PX -0.06785 0.04954 0.06604 0.14336 0.07304 34 2PY 0.00018 0.01070 -0.00495 0.01435 -0.01665 35 2PZ 0.09419 0.00882 -0.16071 -0.03695 -0.17078 36 3S 0.22244 0.87064 0.68212 1.81904 0.47890 37 3PX 0.02903 -0.03305 -0.14511 -0.44880 -0.17094 38 3PY -0.01236 -0.00563 -0.01818 -0.07455 0.02639 39 3PZ -0.00202 0.00413 0.24103 -0.06706 0.25762 40 4XX -0.60158 -1.15809 -0.61029 -1.03295 -0.19089 41 4YY -0.59656 -1.15477 -0.55140 -1.00134 -0.15753 42 4ZZ -0.52926 -1.15409 -0.59282 -1.26207 -0.25497 43 4XY 0.00292 -0.00705 0.03551 -0.01871 -0.00237 44 4XZ -0.04301 0.03129 0.15164 0.00812 0.14836 45 4YZ 0.01032 -0.00253 0.01971 -0.02890 0.01268 46 4 C 1S -0.09199 -0.10198 -0.27302 0.21538 -0.24996 47 2S 0.56363 0.45038 1.48941 -1.14866 1.36346 48 2PX -0.00801 0.06584 -0.01938 0.02456 0.06144 49 2PY 0.00287 0.02113 0.01184 0.00869 -0.02177 50 2PZ 0.04826 0.04792 -0.01423 0.08876 -0.02109 51 3S 0.30187 0.59180 1.05810 -1.36779 1.65973 52 3PX 0.08735 -0.16078 0.09210 -0.04946 -0.12168 53 3PY 0.07044 -0.04130 -0.04043 0.06606 0.01267 54 3PZ -0.09413 -0.02913 -0.00754 -0.27226 -0.00204 55 4XX -0.31080 -0.37175 -0.91180 0.78131 -1.07137 56 4YY -0.35892 -0.38454 -1.05608 0.78404 -0.94250 57 4ZZ -0.32028 -0.24235 -1.00314 0.93031 -0.91211 58 4XY -0.00825 0.03421 -0.03632 0.07519 0.07064 59 4XZ 0.04614 0.07383 0.03039 0.10586 -0.00152 60 4YZ 0.01825 0.03372 0.02490 0.04566 0.00443 61 5 C 1S -0.09199 0.10198 -0.27302 0.21538 0.24996 62 2S 0.56363 -0.45038 1.48941 -1.14866 -1.36346 63 2PX 0.00801 0.06584 0.01938 -0.02456 0.06144 64 2PY -0.00287 0.02113 -0.01184 -0.00869 -0.02177 65 2PZ 0.04826 -0.04792 -0.01423 0.08876 0.02109 66 3S 0.30187 -0.59180 1.05810 -1.36779 -1.65973 67 3PX -0.08735 -0.16078 -0.09210 0.04946 -0.12168 68 3PY -0.07044 -0.04130 0.04043 -0.06606 0.01267 69 3PZ -0.09413 0.02913 -0.00754 -0.27226 0.00204 70 4XX -0.31080 0.37175 -0.91180 0.78131 1.07137 71 4YY -0.35892 0.38454 -1.05608 0.78404 0.94250 72 4ZZ -0.32028 0.24235 -1.00314 0.93031 0.91211 73 4XY -0.00825 -0.03421 -0.03632 0.07519 -0.07064 74 4XZ -0.04614 0.07383 -0.03039 -0.10586 -0.00152 75 4YZ -0.01825 0.03372 -0.02490 -0.04566 0.00443 76 6 C 1S -0.15431 0.29763 -0.15014 -0.26761 0.04993 77 2S 1.08333 -1.85271 0.85692 1.52963 -0.18191 78 2PX 0.06785 0.04954 -0.06604 -0.14336 0.07304 79 2PY -0.00018 0.01070 0.00495 -0.01435 -0.01665 80 2PZ 0.09419 -0.00882 -0.16071 -0.03695 0.17078 81 3S 0.22244 -0.87064 0.68212 1.81904 -0.47890 82 3PX -0.02903 -0.03305 0.14511 0.44880 -0.17094 83 3PY 0.01236 -0.00563 0.01818 0.07455 0.02639 84 3PZ -0.00202 -0.00413 0.24103 -0.06706 -0.25762 85 4XX -0.60158 1.15809 -0.61029 -1.03295 0.19089 86 4YY -0.59656 1.15477 -0.55140 -1.00134 0.15753 87 4ZZ -0.52926 1.15409 -0.59282 -1.26207 0.25497 88 4XY 0.00292 0.00705 0.03551 -0.01871 0.00237 89 4XZ 0.04301 0.03129 -0.15164 -0.00812 0.14836 90 4YZ -0.01032 -0.00253 -0.01971 0.02890 0.01268 91 7 H 1S 0.12885 -0.05294 -0.06423 -0.03156 0.06774 92 2S -0.24041 0.07161 0.06773 0.04232 -0.14233 93 8 H 1S 0.12885 0.05294 -0.06423 -0.03156 -0.06774 94 2S -0.24041 -0.07161 0.06773 0.04232 0.14233 95 9 H 1S 0.07924 0.12058 0.07722 0.08241 0.02682 96 2S -0.12308 -0.22111 -0.09178 -0.12093 -0.00691 97 10 H 1S 0.02294 0.02422 0.08230 -0.04592 0.02847 98 2S -0.15984 -0.08211 -0.26723 0.14759 -0.26731 99 11 H 1S 0.06571 -0.01934 0.09780 0.00325 -0.02178 100 2S -0.10010 0.17793 -0.32733 0.21300 0.29345 101 12 H 1S 0.07924 -0.12058 0.07722 0.08241 -0.02682 102 2S -0.12308 0.22111 -0.09178 -0.12093 0.00691 103 13 H 1S 0.06571 0.01934 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0.21740 94 2S -0.00068 -0.00373 0.11592 0.16575 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 99 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.15730 97 10 H 1S -0.00064 0.21525 98 2S -0.00284 0.11366 0.15703 99 11 H 1S 0.00000 -0.00002 -0.00091 0.21337 100 2S 0.00003 -0.00119 -0.00488 0.11382 0.16546 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 102 2S 0.00001 0.00000 -0.00014 0.00020 0.00213 103 13 H 1S 0.00020 -0.00046 -0.00741 0.00000 0.00047 104 2S 0.00213 -0.00766 -0.02222 0.00047 0.00576 105 14 H 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00766 106 2S -0.00014 -0.00005 0.00003 -0.00741 -0.02222 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15730 103 13 H 1S 0.00000 0.00000 0.21337 104 2S 0.00000 0.00003 0.11382 0.16546 105 14 H 1S -0.00001 -0.00064 -0.00002 -0.00119 0.21525 106 2S -0.00067 -0.00284 -0.00091 -0.00488 0.11366 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.73353 4 2PY 0.57726 5 2PZ 0.75979 6 3S 0.50231 7 3PX 0.19981 8 3PY 0.43141 9 3PZ 0.20187 10 4XX 0.00185 11 4YY -0.02356 12 4ZZ 0.01006 13 4XY 0.00532 14 4XZ 0.01201 15 4YZ 0.00378 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.73353 19 2PY 0.57726 20 2PZ 0.75979 21 3S 0.50231 22 3PX 0.19981 23 3PY 0.43141 24 3PZ 0.20187 25 4XX 0.00185 26 4YY -0.02356 27 4ZZ 0.01006 28 4XY 0.00532 29 4XZ 0.01201 30 4YZ 0.00378 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.73888 34 2PY 0.56583 35 2PZ 0.74278 36 3S 0.53291 37 3PX 0.23419 38 3PY 0.41674 39 3PZ 0.18345 40 4XX 0.01426 41 4YY -0.02362 42 4ZZ 0.00014 43 4XY 0.00189 44 4XZ 0.00954 45 4YZ 0.00643 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.69380 49 2PY 0.71171 50 2PZ 0.70623 51 3S 0.59794 52 3PX 0.25641 53 3PY 0.33214 54 3PZ 0.30105 55 4XX -0.00286 56 4YY 0.00724 57 4ZZ 0.00163 58 4XY 0.00494 59 4XZ 0.01061 60 4YZ 0.00552 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.69380 64 2PY 0.71171 65 2PZ 0.70623 66 3S 0.59794 67 3PX 0.25641 68 3PY 0.33214 69 3PZ 0.30105 70 4XX -0.00286 71 4YY 0.00724 72 4ZZ 0.00163 73 4XY 0.00494 74 4XZ 0.01061 75 4YZ 0.00552 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.73888 79 2PY 0.56583 80 2PZ 0.74278 81 3S 0.53291 82 3PX 0.23419 83 3PY 0.41674 84 3PZ 0.18345 85 4XX 0.01426 86 4YY -0.02362 87 4ZZ 0.00014 88 4XY 0.00189 89 4XZ 0.00954 90 4YZ 0.00643 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32996 99 11 H 1S 0.52575 100 2S 0.32474 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52575 104 2S 0.32474 105 14 H 1S 0.53050 106 2S 0.32996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826532 0.435945 -0.032209 -0.027376 -0.035413 0.665139 2 C 0.435945 4.826532 0.665139 -0.035413 -0.027376 -0.032209 3 C -0.032209 0.665139 4.934194 0.371959 -0.028042 -0.039830 4 C -0.027376 -0.035413 0.371959 5.031064 0.372897 -0.028042 5 C -0.035413 -0.027376 -0.028042 0.372897 5.031064 0.371959 6 C 0.665139 -0.032209 -0.039830 -0.028042 0.371959 4.934194 7 H 0.361584 -0.047884 0.005828 -0.000093 0.006482 -0.050023 8 H -0.047884 0.361584 -0.050023 0.006482 -0.000093 0.005828 9 H 0.005070 -0.035830 0.361435 -0.051534 0.003778 0.000277 10 H 0.000777 0.003138 -0.029608 0.364913 -0.032903 0.003796 11 H -0.007363 0.003805 0.001467 -0.036884 0.359888 -0.041258 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H 0.003805 -0.007363 -0.041258 0.359888 -0.036884 0.001467 14 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029608 7 8 9 10 11 12 1 C 0.361584 -0.047884 0.005070 0.000777 -0.007363 -0.035830 2 C -0.047884 0.361584 -0.035830 0.003138 0.003805 0.005070 3 C 0.005828 -0.050023 0.361435 -0.029608 0.001467 0.000277 4 C -0.000093 0.006482 -0.051534 0.364913 -0.036884 0.003778 5 C 0.006482 -0.000093 0.003778 -0.032903 0.359888 -0.051534 6 C -0.050023 0.005828 0.000277 0.003796 -0.041258 0.361435 7 H 0.614991 -0.005104 -0.000167 0.000009 -0.000178 -0.008027 8 H -0.005104 0.614991 -0.008027 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008027 0.600706 -0.004158 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004158 0.599599 -0.006989 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006989 0.606477 0.002540 12 H -0.008027 -0.000167 0.000013 -0.000140 0.002540 0.600706 13 H 0.000007 -0.000178 0.002540 -0.037751 0.006696 0.000035 14 H -0.000148 0.000009 -0.000140 -0.000074 -0.037751 -0.004158 13 14 1 C 0.003805 0.003138 2 C -0.007363 0.000777 3 C -0.041258 0.003796 4 C 0.359888 -0.032903 5 C -0.036884 0.364913 6 C 0.001467 -0.029608 7 H 0.000007 -0.000148 8 H -0.000178 0.000009 9 H 0.002540 -0.000140 10 H -0.037751 -0.000074 11 H 0.006696 -0.037751 12 H 0.000035 -0.004158 13 H 0.606477 -0.006989 14 H -0.006989 0.599599 Mulliken charges: 1 1 C -0.115915 2 C -0.115915 3 C -0.123125 4 C -0.298736 5 C -0.298736 6 C -0.123125 7 H 0.122724 8 H 0.122724 9 H 0.126003 10 H 0.139539 11 H 0.149509 12 H 0.126003 13 H 0.149509 14 H 0.139539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006809 2 C 0.006809 3 C 0.002879 4 C -0.009688 5 C -0.009688 6 C 0.002879 Electronic spatial extent (au): = 508.2733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3778 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5574 YY= -38.5694 ZZ= -34.2384 XY= 0.3375 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2310 YY= -2.7810 ZZ= 1.5500 XY= 0.3375 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8061 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1955 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6818 XYZ= 0.6272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1686 YYYY= -60.7665 ZZZZ= -305.9257 XXXY= 5.6113 XXXZ= 0.0000 YYYX= 0.3901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2200 XXZZ= -102.0071 YYZZ= -65.3277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5778 N-N= 2.185566686535D+02 E-N=-9.769027866527D+02 KE= 2.310702733883D+02 Symmetry A KE= 1.181161069921D+02 Symmetry B KE= 1.129541663962D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184926 15.882063 2 O -10.184723 15.887382 3 O -10.181281 15.879025 4 O -10.181277 15.879187 5 O -10.178740 15.878825 6 O -10.178424 15.886177 7 O -0.830301 1.419656 8 O -0.734818 1.480467 9 O -0.734337 1.570653 10 O -0.612581 1.422451 11 O -0.582388 1.404169 12 O -0.500394 0.933239 13 O -0.482825 1.204859 14 O -0.437450 1.017375 15 O -0.414282 1.375260 16 O -0.409557 1.201300 17 O -0.385813 1.195959 18 O -0.364717 1.090139 19 O -0.328119 1.372586 20 O -0.313209 1.333398 21 O -0.299454 1.035111 22 O -0.205535 1.185854 23 V -0.017099 1.275008 24 V 0.087438 1.264404 25 V 0.097601 0.949199 26 V 0.139784 0.930291 27 V 0.141194 1.058624 28 V 0.153433 0.988391 29 V 0.168561 1.270857 30 V 0.173872 1.208755 31 V 0.194524 1.184255 32 V 0.212177 1.077840 33 V 0.234549 1.426707 34 V 0.256401 1.641521 35 V 0.269833 1.467060 36 V 0.342138 1.413716 37 V 0.408962 1.817357 38 V 0.482468 1.628969 39 V 0.487830 1.517299 40 V 0.530940 1.953041 41 V 0.552144 1.763371 42 V 0.582370 1.939068 43 V 0.586185 2.105911 44 V 0.601620 2.225230 45 V 0.608767 2.045167 46 V 0.637385 2.141048 47 V 0.643083 2.560792 48 V 0.648370 1.998355 49 V 0.661953 2.269232 50 V 0.724472 2.229352 51 V 0.734613 2.176177 52 V 0.765705 2.541571 53 V 0.833990 2.578875 54 V 0.850270 2.670974 55 V 0.851710 2.756102 56 V 0.865259 2.638824 57 V 0.876704 2.647846 58 V 0.909491 2.725516 59 V 0.912494 2.524788 60 V 0.943331 2.608212 61 V 0.952752 2.654480 62 V 0.965006 2.506393 63 V 1.063426 2.192802 64 V 1.066518 2.232491 65 V 1.086131 2.133552 66 V 1.166709 2.259603 67 V 1.250672 2.325641 68 V 1.345483 2.444074 69 V 1.385831 2.441856 70 V 1.410884 2.481041 71 V 1.508588 2.637442 72 V 1.517417 2.712525 73 V 1.579178 2.734353 74 V 1.598289 2.740338 75 V 1.703916 2.741887 76 V 1.727495 3.076439 77 V 1.852851 3.098235 78 V 1.861082 3.120859 79 V 1.901949 3.181445 80 V 1.933650 3.448407 81 V 1.943515 3.337559 82 V 2.007184 3.402900 83 V 2.036432 3.319055 84 V 2.054977 3.426070 85 V 2.181324 3.483577 86 V 2.187767 3.599851 87 V 2.226526 3.577671 88 V 2.238292 3.487710 89 V 2.327995 3.649339 90 V 2.383220 3.764768 91 V 2.389578 3.743424 92 V 2.520231 3.898898 93 V 2.530332 4.099807 94 V 2.559983 3.895470 95 V 2.609180 4.085071 96 V 2.679284 4.302008 97 V 2.691828 4.552212 98 V 2.744416 4.443185 99 V 2.946018 4.824717 100 V 3.174990 4.902676 101 V 4.099160 10.157254 102 V 4.160984 10.201505 103 V 4.172041 10.226218 104 V 4.373234 10.217757 105 V 4.386640 10.231230 106 V 4.602482 10.324307 Total kinetic energy from orbitals= 2.310702733883D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000300 -0.000001815 -0.000000486 2 6 0.000000300 0.000001815 0.000000486 3 6 -0.000000491 0.000000801 -0.000003359 4 6 -0.000002078 -0.000012994 0.000006713 5 6 -0.000002078 0.000012994 -0.000006713 6 6 -0.000000491 -0.000000801 0.000003359 7 1 0.000000089 0.000000085 -0.000001440 8 1 0.000000089 -0.000000085 0.000001440 9 1 0.000000459 0.000000201 0.000001979 10 1 0.000001700 -0.000000402 0.000002589 11 1 0.000000021 0.000000984 -0.000002822 12 1 0.000000459 -0.000000201 -0.000001979 13 1 0.000000021 -0.000000984 0.000002822 14 1 0.000001700 0.000000402 -0.000002589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012994 RMS 0.000003512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009222 RMS 0.000001661 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02323 0.03781 0.04059 0.05442 Eigenvalues --- 0.05895 0.09166 0.09279 0.09405 0.12012 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20499 Eigenvalues --- 0.20733 0.21999 0.27675 0.30026 0.30482 Eigenvalues --- 0.33284 0.33284 0.34087 0.34087 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35104 0.53427 Eigenvalues --- 0.55308 RFO step: Lambda= 0.00000000D+00 EMin= 5.62584080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012444 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R2 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53850 0.00000 0.00000 0.00000 0.00000 2.53850 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90961 -0.00001 0.00000 -0.00004 -0.00004 2.90957 R9 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R10 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R11 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R12 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10691 0.00000 0.00000 -0.00001 -0.00001 2.10690 A2 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A3 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A4 2.10691 0.00000 0.00000 -0.00001 -0.00001 2.10690 A5 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A6 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A7 2.10157 0.00000 0.00000 -0.00003 -0.00003 2.10154 A8 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A9 2.07106 0.00000 0.00000 0.00001 0.00001 2.07108 A10 1.95327 0.00000 0.00000 -0.00005 -0.00005 1.95322 A11 1.93485 0.00000 0.00000 0.00001 0.00001 1.93487 A12 1.89244 0.00000 0.00000 0.00002 0.00002 1.89246 A13 1.91887 0.00000 0.00000 -0.00001 -0.00001 1.91886 A14 1.91174 0.00000 0.00000 0.00003 0.00003 1.91177 A15 1.84949 0.00000 0.00000 0.00000 0.00000 1.84949 A16 1.95327 0.00000 0.00000 -0.00005 -0.00005 1.95322 A17 1.91174 0.00000 0.00000 0.00003 0.00003 1.91177 A18 1.91887 0.00000 0.00000 -0.00001 -0.00001 1.91886 A19 1.89244 0.00000 0.00000 0.00002 0.00002 1.89246 A20 1.93485 0.00000 0.00000 0.00001 0.00001 1.93487 A21 1.84949 0.00000 0.00000 0.00000 0.00000 1.84949 A22 2.10157 0.00000 0.00000 -0.00003 -0.00003 2.10154 A23 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A24 2.07106 0.00000 0.00000 0.00001 0.00001 2.07108 D1 -0.24047 0.00000 0.00000 -0.00009 -0.00009 -0.24056 D2 2.92122 0.00000 0.00000 -0.00006 -0.00006 2.92116 D3 2.92122 0.00000 0.00000 -0.00006 -0.00006 2.92116 D4 -0.20028 0.00000 0.00000 -0.00003 -0.00003 -0.20031 D5 -0.03374 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D6 -3.10505 0.00000 0.00000 0.00003 0.00003 -3.10502 D7 3.08732 0.00000 0.00000 -0.00004 -0.00004 3.08727 D8 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03374 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D10 -3.10505 0.00000 0.00000 0.00003 0.00003 -3.10502 D11 3.08732 0.00000 0.00000 -0.00004 -0.00004 3.08727 D12 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52448 0.00000 0.00000 0.00020 0.00020 0.52468 D14 2.67372 0.00000 0.00000 0.00016 0.00016 2.67389 D15 -1.58610 0.00000 0.00000 0.00019 0.00019 -1.58591 D16 -2.68591 0.00000 0.00000 0.00016 0.00016 -2.68575 D17 -0.53667 0.00000 0.00000 0.00012 0.00012 -0.53655 D18 1.48670 0.00000 0.00000 0.00014 0.00014 1.48684 D19 -0.73593 0.00000 0.00000 -0.00029 -0.00029 -0.73622 D20 1.36343 0.00000 0.00000 -0.00028 -0.00028 1.36315 D21 -2.89419 0.00000 0.00000 -0.00026 -0.00026 -2.89445 D22 -2.89419 0.00000 0.00000 -0.00026 -0.00026 -2.89445 D23 -0.79483 0.00000 0.00000 -0.00025 -0.00025 -0.79508 D24 1.23074 0.00000 0.00000 -0.00023 -0.00023 1.23050 D25 1.36343 0.00000 0.00000 -0.00028 -0.00028 1.36315 D26 -2.82040 0.00000 0.00000 -0.00026 -0.00026 -2.82067 D27 -0.79483 0.00000 0.00000 -0.00025 -0.00025 -0.79508 D28 0.52448 0.00000 0.00000 0.00020 0.00020 0.52468 D29 -2.68591 0.00000 0.00000 0.00016 0.00016 -2.68575 D30 -1.58610 0.00000 0.00000 0.00019 0.00019 -1.58591 D31 1.48670 0.00000 0.00000 0.00014 0.00014 1.48684 D32 2.67372 0.00000 0.00000 0.00016 0.00016 2.67389 D33 -0.53667 0.00000 0.00000 0.00012 0.00012 -0.53655 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-3.562970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,13) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5463 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7265 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5463 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7265 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4112 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8061 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6632 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9141 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.859 -DE/DX = 0.0 ! ! A12 A(3,4,13) 108.429 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9431 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.5346 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9679 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9141 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5346 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.9431 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.429 -DE/DX = 0.0 ! ! A20 A(6,5,14) 110.859 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9679 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4112 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8061 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7778 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3735 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3735 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4751 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9333 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9064 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8901 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9333 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9064 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8901 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0504 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.1929 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -90.8768 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8913 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7487 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 85.1816 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1657 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.1186 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -165.8248 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8248 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5406 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 70.516 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 78.1186 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -161.5972 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) -45.5406 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0504 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8913 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8768 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.1816 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 153.1929 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -30.7487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260248 -0.726189 0.104061 2 6 0 -1.260248 0.726189 -0.104061 3 6 0 -0.113735 1.425066 -0.064275 4 6 0 1.195355 0.731601 0.239644 5 6 0 1.195355 -0.731601 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272354 8 1 0 -2.210984 1.227189 -0.272354 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 2.036917 1.272171 -0.209324 11 1 0 1.361674 -0.762689 -1.330230 12 1 0 -0.115835 -2.506263 0.184729 13 1 0 1.361674 0.762689 1.330230 14 1 0 2.036917 -1.272171 0.209324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467214 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858937 2.479546 1.512275 0.000000 5 C 2.479546 2.858937 2.528969 1.539700 0.000000 6 C 1.343318 2.443507 2.853030 2.528969 1.512275 7 H 1.087760 2.204829 3.397974 3.929513 3.480071 8 H 2.204829 1.087760 2.116815 3.480071 3.929513 9 H 3.441196 2.117747 1.087888 2.246939 3.493708 10 H 3.868197 3.343722 2.160954 1.096364 2.173534 11 H 2.988812 3.254954 2.926730 2.173722 1.103633 12 H 2.117747 3.441196 3.939207 3.493708 2.246939 13 H 3.254954 2.988812 2.135467 1.103633 2.173722 14 H 3.343722 3.868197 3.460527 2.173534 1.096364 6 7 8 9 10 6 C 0.000000 7 H 2.116815 0.000000 8 H 3.397974 2.514096 0.000000 9 H 3.939207 4.305489 2.456289 0.000000 10 H 3.460527 4.952118 4.248607 2.481518 0.000000 11 H 2.135467 3.943085 4.224050 3.765800 2.419305 12 H 1.087888 2.456289 4.305489 5.026123 4.366484 13 H 2.926730 4.224050 3.943085 2.741931 1.756631 14 H 2.160954 4.248607 4.952118 4.366484 2.578554 11 12 13 14 11 H 0.000000 12 H 2.741931 0.000000 13 H 3.066729 3.765800 0.000000 14 H 1.756631 2.481518 2.419305 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727737 -0.092615 1.260248 2 6 0 0.727737 0.092615 1.260248 3 6 0 1.425901 0.041831 0.113735 4 6 0 0.727737 -0.251133 -1.195355 5 6 0 -0.727737 0.251133 -1.195355 6 6 0 -1.425901 -0.041831 0.113735 7 1 0 -1.231325 -0.252999 2.210984 8 1 0 1.231325 0.252999 2.210984 9 1 0 2.508861 0.145247 0.115835 10 1 0 1.275309 0.189269 -2.036917 11 1 0 -0.741651 1.342073 -1.361674 12 1 0 -2.508861 -0.145247 0.115835 13 1 0 0.741651 -1.342073 -1.361674 14 1 0 -1.275309 -0.189269 -2.036917 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546197 5.0409019 2.6737066 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C6H8|CD2413|20-Feb -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-1.260248,-0.72618 9,0.104061|C,-1.260248,0.726189,-0.104061|C,-0.113735,1.425066,-0.0642 75|C,1.195355,0.731601,0.239644|C,1.195355,-0.731601,-0.239644|C,-0.11 3735,-1.425066,0.064275|H,-2.210984,-1.227189,0.272354|H,-2.210984,1.2 27189,-0.272354|H,-0.115835,2.506263,-0.184729|H,2.036917,1.272171,-0. 209324|H,1.361674,-0.762689,-1.33023|H,-0.115835,-2.506263,0.184729|H, 1.361674,0.762689,1.33023|H,2.036917,-1.272171,0.209324||Version=EM64W -G09RevD.01|State=1-A|HF=-233.4189128|RMSD=7.281e-009|RMSF=3.512e-006| Dipole=0.1486382,0.,0.|Quadrupole=1.1523761,0.9065767,-2.0589527,0.,0. ,-0.2977812|PG=C02 [X(C6H8)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:40:04 2017. 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\cyclohexadiene\jmol-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.260248,-0.726189,0.104061 C,0,-1.260248,0.726189,-0.104061 C,0,-0.113735,1.425066,-0.064275 C,0,1.195355,0.731601,0.239644 C,0,1.195355,-0.731601,-0.239644 C,0,-0.113735,-1.425066,0.064275 H,0,-2.210984,-1.227189,0.272354 H,0,-2.210984,1.227189,-0.272354 H,0,-0.115835,2.506263,-0.184729 H,0,2.036917,1.272171,-0.209324 H,0,1.361674,-0.762689,-1.33023 H,0,-0.115835,-2.506263,0.184729 H,0,1.361674,0.762689,1.33023 H,0,2.036917,-1.272171,0.209324 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7171 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5463 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7265 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7171 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5463 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7265 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4112 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8061 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6632 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9141 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.859 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 108.429 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9431 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.5346 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 105.9679 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9141 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5346 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.9431 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.429 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 110.859 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.9679 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4112 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8061 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6632 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7778 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3735 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3735 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.4751 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9333 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.9064 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.8901 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9333 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.9064 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.8901 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0504 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.1929 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -90.8768 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8913 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.7487 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 85.1816 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.1657 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 78.1186 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -165.8248 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.8248 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.5406 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 70.516 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 78.1186 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -161.5972 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) -45.5406 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0504 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8913 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -90.8768 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 85.1816 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) 153.1929 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,12) -30.7487 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260248 -0.726189 0.104061 2 6 0 -1.260248 0.726189 -0.104061 3 6 0 -0.113735 1.425066 -0.064275 4 6 0 1.195355 0.731601 0.239644 5 6 0 1.195355 -0.731601 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272354 8 1 0 -2.210984 1.227189 -0.272354 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 2.036917 1.272171 -0.209324 11 1 0 1.361674 -0.762689 -1.330230 12 1 0 -0.115835 -2.506263 0.184729 13 1 0 1.361674 0.762689 1.330230 14 1 0 2.036917 -1.272171 0.209324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467214 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858937 2.479546 1.512275 0.000000 5 C 2.479546 2.858937 2.528969 1.539700 0.000000 6 C 1.343318 2.443507 2.853030 2.528969 1.512275 7 H 1.087760 2.204829 3.397974 3.929513 3.480071 8 H 2.204829 1.087760 2.116815 3.480071 3.929513 9 H 3.441196 2.117747 1.087888 2.246939 3.493708 10 H 3.868197 3.343722 2.160954 1.096364 2.173534 11 H 2.988812 3.254954 2.926730 2.173722 1.103633 12 H 2.117747 3.441196 3.939207 3.493708 2.246939 13 H 3.254954 2.988812 2.135467 1.103633 2.173722 14 H 3.343722 3.868197 3.460527 2.173534 1.096364 6 7 8 9 10 6 C 0.000000 7 H 2.116815 0.000000 8 H 3.397974 2.514096 0.000000 9 H 3.939207 4.305489 2.456289 0.000000 10 H 3.460527 4.952118 4.248607 2.481518 0.000000 11 H 2.135467 3.943085 4.224050 3.765800 2.419305 12 H 1.087888 2.456289 4.305489 5.026123 4.366484 13 H 2.926730 4.224050 3.943085 2.741931 1.756631 14 H 2.160954 4.248607 4.952118 4.366484 2.578554 11 12 13 14 11 H 0.000000 12 H 2.741931 0.000000 13 H 3.066729 3.765800 0.000000 14 H 1.756631 2.481518 2.419305 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727737 -0.092615 1.260248 2 6 0 0.727737 0.092615 1.260248 3 6 0 1.425901 0.041831 0.113735 4 6 0 0.727737 -0.251133 -1.195355 5 6 0 -0.727737 0.251133 -1.195355 6 6 0 -1.425901 -0.041831 0.113735 7 1 0 -1.231325 -0.252999 2.210984 8 1 0 1.231325 0.252999 2.210984 9 1 0 2.508861 0.145247 0.115835 10 1 0 1.275309 0.189269 -2.036917 11 1 0 -0.741651 1.342073 -1.361674 12 1 0 -2.508861 -0.145247 0.115835 13 1 0 0.741651 -1.342073 -1.361674 14 1 0 -1.275309 -0.189269 -2.036917 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546197 5.0409019 2.6737066 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.375224268224 -0.175016802121 2.381523923103 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 -1.375224268224 -0.175016802121 2.381523923103 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 -1.375224268224 -0.175016802121 2.381523923103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.375224268224 -0.175016802121 2.381523923103 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.375224268224 0.175016802121 2.381523923103 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 1.375224268224 0.175016802121 2.381523923103 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 1.375224268224 0.175016802121 2.381523923103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.375224268224 0.175016802121 2.381523923103 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.694562989525 0.079048449809 0.214928345310 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 2.694562989525 0.079048449809 0.214928345310 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 2.694562989525 0.079048449809 0.214928345310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.694562989525 0.079048449809 0.214928345310 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.375224268224 -0.474572032434 -2.258893237989 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 1.375224268224 -0.474572032434 -2.258893237989 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 1.375224268224 -0.474572032434 -2.258893237989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.375224268224 -0.474572032434 -2.258893237989 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.375224268224 0.474572032434 -2.258893237989 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.375224268224 0.474572032434 -2.258893237989 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.375224268224 0.474572032434 -2.258893237989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.375224268224 0.474572032434 -2.258893237989 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.694562989525 -0.079048449809 0.214928345310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.694562989525 -0.079048449809 0.214928345310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.694562989525 -0.079048449809 0.214928345310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.694562989525 -0.079048449809 0.214928345310 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.326866777075 -0.478099284121 4.178154587779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.326866777075 -0.478099284121 4.178154587779 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.326866777075 0.478099284121 4.178154587779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.326866777075 0.478099284121 4.178154587779 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.741059726666 0.274477475096 0.218896770189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.741059726666 0.274477475096 0.218896770189 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.409984630052 0.357666302168 -3.849214941832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.409984630052 0.357666302168 -3.849214941832 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.401517617562 2.536150386921 -2.573190598684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.401517617562 2.536150386921 -2.573190598684 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.741059726666 -0.274477475096 0.218896770189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.741059726666 -0.274477475096 0.218896770189 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.401517617562 -2.536150386921 -2.573190598684 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 1.401517617562 -2.536150386921 -2.573190598684 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.409984630052 -0.357666302168 -3.849214941832 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 -2.409984630052 -0.357666302168 -3.849214941832 0.1612777588D+00 0.1000000000D+01 There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5566686535 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\cyclohexadiene\jmol-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418912822 A.U. after 1 cycles NFock= 1 Conv=0.39D-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 symmetry-blocked form, NReq=24144446. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.69D+01 6.76D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.67D+01 1.10D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 3.62D-01 1.07D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 3.16D-03 8.35D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 7.84D-06 4.29D-04. 23 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 1.04D-08 1.35D-05. 4 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 1.17D-11 3.78D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.17D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 149 with 24 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55214 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72750 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74442 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00183 0.11367 -0.10145 0.69263 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX -0.00001 -0.00005 0.00003 -0.00019 -0.00008 4 2PY 0.00000 0.00005 -0.00003 0.00001 0.00000 5 2PZ 0.00011 0.00001 0.00022 -0.00023 -0.00009 6 3S 0.00037 0.00226 0.00254 -0.00300 -0.00823 7 3PX -0.00034 0.00139 -0.00027 0.00033 0.00074 8 3PY -0.00002 0.00012 0.00023 -0.00018 -0.00015 9 3PZ -0.00016 -0.00101 -0.00165 0.00203 0.00130 10 4XX 0.00001 -0.00001 -0.00129 0.00114 -0.00680 11 4YY -0.00011 -0.00004 -0.00124 0.00107 -0.00677 12 4ZZ 0.00000 -0.00005 -0.00123 0.00113 -0.00652 13 4XY 0.00001 -0.00002 0.00000 0.00001 -0.00003 14 4XZ 0.00004 0.00000 -0.00007 0.00000 0.00006 15 4YZ -0.00002 0.00003 0.00000 0.00001 -0.00004 16 2 C 1S 0.00112 0.00183 0.11367 0.10145 0.69263 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX 0.00001 -0.00005 -0.00003 -0.00019 0.00008 19 2PY 0.00000 0.00005 0.00003 0.00001 0.00000 20 2PZ 0.00011 -0.00001 0.00022 0.00023 -0.00009 21 3S 0.00037 -0.00226 0.00254 0.00300 -0.00823 22 3PX 0.00034 0.00139 0.00027 0.00033 -0.00074 23 3PY 0.00002 0.00012 -0.00023 -0.00018 0.00015 24 3PZ -0.00016 0.00101 -0.00165 -0.00203 0.00130 25 4XX 0.00001 0.00001 -0.00129 -0.00114 -0.00680 26 4YY -0.00011 0.00004 -0.00124 -0.00107 -0.00677 27 4ZZ 0.00000 0.00005 -0.00123 -0.00113 -0.00652 28 4XY 0.00001 0.00002 0.00000 -0.00001 -0.00003 29 4XZ -0.00004 0.00000 0.00007 0.00000 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0.00002 50 2PZ 0.00008 0.00004 -0.00019 -0.00010 -0.00006 51 3S -0.01091 -0.01837 0.00280 0.00302 -0.00067 52 3PX -0.00111 0.00206 0.00003 0.00057 -0.00004 53 3PY 0.00022 -0.00105 -0.00014 0.00064 -0.00015 54 3PZ -0.00104 -0.00116 0.00164 0.00116 -0.00021 55 4XX -0.00661 -0.00608 0.00003 0.00005 0.00001 56 4YY -0.00635 -0.00616 0.00013 0.00021 -0.00004 57 4ZZ -0.00642 -0.00622 -0.00002 0.00001 0.00004 58 4XY 0.00012 -0.00003 -0.00006 -0.00001 0.00002 59 4XZ -0.00006 -0.00002 -0.00014 -0.00010 0.00004 60 4YZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 61 5 C 1S 0.70174 -0.70184 -0.02274 0.02487 0.00256 62 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 63 2PX -0.00001 -0.00005 -0.00006 -0.00013 0.00001 64 2PY 0.00004 0.00003 0.00000 -0.00012 -0.00002 65 2PZ 0.00008 -0.00004 -0.00019 0.00010 -0.00006 66 3S -0.01091 0.01837 0.00280 -0.00302 -0.00067 67 3PX 0.00111 0.00206 -0.00003 0.00057 0.00004 68 3PY -0.00022 -0.00105 0.00014 0.00064 0.00015 69 3PZ -0.00104 0.00116 0.00164 -0.00116 -0.00021 70 4XX -0.00661 0.00608 0.00003 -0.00005 0.00001 71 4YY -0.00635 0.00616 0.00013 -0.00021 -0.00004 72 4ZZ -0.00642 0.00622 -0.00002 -0.00001 0.00004 73 4XY 0.00012 0.00003 -0.00006 0.00001 0.00002 74 4XZ 0.00006 -0.00002 0.00014 -0.00010 -0.00004 75 4YZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 76 6 C 1S 0.02265 -0.02474 0.69233 -0.69416 -0.11402 77 2S 0.00084 -0.00112 0.03444 -0.03454 -0.00614 78 2PX -0.00013 -0.00001 0.00011 -0.00011 -0.00021 79 2PY -0.00001 0.00003 0.00002 -0.00004 -0.00002 80 2PZ 0.00013 -0.00007 -0.00007 0.00010 -0.00020 81 3S 0.00313 -0.00424 -0.01049 0.01073 0.00523 82 3PX 0.00131 -0.00171 -0.00188 0.00163 0.00154 83 3PY 0.00034 -0.00039 -0.00035 0.00022 0.00010 84 3PZ -0.00192 0.00161 -0.00001 -0.00002 0.00117 85 4XX -0.00030 0.00034 -0.00646 0.00648 0.00094 86 4YY -0.00040 0.00031 -0.00665 0.00665 0.00096 87 4ZZ -0.00050 0.00047 -0.00638 0.00647 0.00087 88 4XY -0.00005 -0.00004 0.00000 -0.00001 0.00001 89 4XZ 0.00007 -0.00012 0.00011 -0.00008 -0.00001 90 4YZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00042 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00109 0.00008 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 1 1 C 1S 0.69477 -0.09472 0.10588 0.07315 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0.41674 39 3PZ 0.18345 40 4XX 0.01426 41 4YY -0.02362 42 4ZZ 0.00014 43 4XY 0.00189 44 4XZ 0.00954 45 4YZ 0.00643 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.69380 49 2PY 0.71171 50 2PZ 0.70623 51 3S 0.59794 52 3PX 0.25641 53 3PY 0.33214 54 3PZ 0.30105 55 4XX -0.00286 56 4YY 0.00724 57 4ZZ 0.00163 58 4XY 0.00494 59 4XZ 0.01061 60 4YZ 0.00552 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.69380 64 2PY 0.71171 65 2PZ 0.70623 66 3S 0.59794 67 3PX 0.25641 68 3PY 0.33214 69 3PZ 0.30105 70 4XX -0.00286 71 4YY 0.00724 72 4ZZ 0.00163 73 4XY 0.00494 74 4XZ 0.01061 75 4YZ 0.00552 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.73888 79 2PY 0.56583 80 2PZ 0.74278 81 3S 0.53291 82 3PX 0.23419 83 3PY 0.41674 84 3PZ 0.18345 85 4XX 0.01426 86 4YY -0.02362 87 4ZZ 0.00014 88 4XY 0.00189 89 4XZ 0.00954 90 4YZ 0.00643 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32996 99 11 H 1S 0.52575 100 2S 0.32474 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52575 104 2S 0.32474 105 14 H 1S 0.53050 106 2S 0.32996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826532 0.435945 -0.032209 -0.027376 -0.035413 0.665139 2 C 0.435945 4.826532 0.665139 -0.035413 -0.027376 -0.032209 3 C -0.032209 0.665139 4.934194 0.371959 -0.028042 -0.039830 4 C -0.027376 -0.035413 0.371959 5.031064 0.372897 -0.028042 5 C -0.035413 -0.027376 -0.028042 0.372897 5.031064 0.371959 6 C 0.665139 -0.032209 -0.039830 -0.028042 0.371959 4.934194 7 H 0.361584 -0.047884 0.005828 -0.000093 0.006482 -0.050023 8 H -0.047884 0.361584 -0.050023 0.006482 -0.000093 0.005828 9 H 0.005070 -0.035830 0.361435 -0.051534 0.003778 0.000277 10 H 0.000777 0.003138 -0.029608 0.364913 -0.032903 0.003796 11 H -0.007363 0.003805 0.001467 -0.036884 0.359888 -0.041258 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H 0.003805 -0.007363 -0.041258 0.359888 -0.036884 0.001467 14 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029608 7 8 9 10 11 12 1 C 0.361584 -0.047884 0.005070 0.000777 -0.007363 -0.035830 2 C -0.047884 0.361584 -0.035830 0.003138 0.003805 0.005070 3 C 0.005828 -0.050023 0.361435 -0.029608 0.001467 0.000277 4 C -0.000093 0.006482 -0.051534 0.364913 -0.036884 0.003778 5 C 0.006482 -0.000093 0.003778 -0.032903 0.359888 -0.051534 6 C -0.050023 0.005828 0.000277 0.003796 -0.041258 0.361435 7 H 0.614991 -0.005104 -0.000167 0.000009 -0.000178 -0.008027 8 H -0.005104 0.614991 -0.008027 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008027 0.600706 -0.004158 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004158 0.599599 -0.006989 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006989 0.606477 0.002540 12 H -0.008027 -0.000167 0.000013 -0.000140 0.002540 0.600706 13 H 0.000007 -0.000178 0.002540 -0.037751 0.006696 0.000035 14 H -0.000148 0.000009 -0.000140 -0.000074 -0.037751 -0.004158 13 14 1 C 0.003805 0.003138 2 C -0.007363 0.000777 3 C -0.041258 0.003796 4 C 0.359888 -0.032903 5 C -0.036884 0.364913 6 C 0.001467 -0.029608 7 H 0.000007 -0.000148 8 H -0.000178 0.000009 9 H 0.002540 -0.000140 10 H -0.037751 -0.000074 11 H 0.006696 -0.037751 12 H 0.000035 -0.004158 13 H 0.606477 -0.006989 14 H -0.006989 0.599599 Mulliken charges: 1 1 C -0.115915 2 C -0.115915 3 C -0.123125 4 C -0.298736 5 C -0.298736 6 C -0.123125 7 H 0.122724 8 H 0.122724 9 H 0.126003 10 H 0.139539 11 H 0.149509 12 H 0.126003 13 H 0.149509 14 H 0.139539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002879 4 C -0.009688 5 C -0.009688 6 C 0.002879 APT charges: 1 1 C 0.000943 2 C 0.000944 3 C -0.029383 4 C 0.103903 5 C 0.103903 6 C -0.029383 7 H 0.001351 8 H 0.001351 9 H -0.002490 10 H -0.031002 11 H -0.043322 12 H -0.002490 13 H -0.043322 14 H -0.031002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002295 2 C 0.002295 3 C -0.031873 4 C 0.029578 5 C 0.029578 6 C -0.031873 Electronic spatial extent (au): = 508.2733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3778 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5574 YY= -38.5694 ZZ= -34.2384 XY= 0.3375 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2310 YY= -2.7810 ZZ= 1.5500 XY= 0.3375 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8061 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1955 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6818 XYZ= 0.6272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1687 YYYY= -60.7665 ZZZZ= -305.9257 XXXY= 5.6113 XXXZ= 0.0000 YYYX= 0.3901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2200 XXZZ= -102.0071 YYZZ= -65.3277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5778 N-N= 2.185566686535D+02 E-N=-9.769027807072D+02 KE= 2.310702715900D+02 Symmetry A KE= 1.181161060321D+02 Symmetry B KE= 1.129541655579D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184926 15.882063 2 O -10.184723 15.887382 3 O -10.181281 15.879025 4 O -10.181276 15.879187 5 O -10.178739 15.878825 6 O -10.178423 15.886177 7 O -0.830301 1.419655 8 O -0.734818 1.480467 9 O -0.734337 1.570653 10 O -0.612581 1.422451 11 O -0.582388 1.404169 12 O -0.500394 0.933239 13 O -0.482825 1.204859 14 O -0.437450 1.017375 15 O -0.414282 1.375260 16 O -0.409557 1.201301 17 O -0.385813 1.195959 18 O -0.364717 1.090140 19 O -0.328119 1.372586 20 O -0.313209 1.333398 21 O -0.299454 1.035111 22 O -0.205534 1.185854 23 V -0.017099 1.275008 24 V 0.087438 1.264403 25 V 0.097601 0.949200 26 V 0.139784 0.930291 27 V 0.141194 1.058625 28 V 0.153433 0.988392 29 V 0.168561 1.270857 30 V 0.173872 1.208755 31 V 0.194524 1.184255 32 V 0.212177 1.077840 33 V 0.234549 1.426706 34 V 0.256401 1.641521 35 V 0.269833 1.467060 36 V 0.342138 1.413716 37 V 0.408962 1.817357 38 V 0.482468 1.628969 39 V 0.487830 1.517299 40 V 0.530940 1.953041 41 V 0.552144 1.763371 42 V 0.582370 1.939068 43 V 0.586185 2.105911 44 V 0.601620 2.225230 45 V 0.608767 2.045167 46 V 0.637385 2.141048 47 V 0.643083 2.560792 48 V 0.648370 1.998355 49 V 0.661954 2.269232 50 V 0.724473 2.229352 51 V 0.734613 2.176178 52 V 0.765705 2.541571 53 V 0.833990 2.578875 54 V 0.850270 2.670974 55 V 0.851710 2.756102 56 V 0.865259 2.638824 57 V 0.876704 2.647846 58 V 0.909491 2.725517 59 V 0.912494 2.524788 60 V 0.943331 2.608212 61 V 0.952752 2.654481 62 V 0.965006 2.506393 63 V 1.063426 2.192802 64 V 1.066519 2.232491 65 V 1.086131 2.133552 66 V 1.166709 2.259604 67 V 1.250672 2.325641 68 V 1.345483 2.444074 69 V 1.385831 2.441856 70 V 1.410884 2.481041 71 V 1.508588 2.637442 72 V 1.517417 2.712525 73 V 1.579178 2.734353 74 V 1.598289 2.740338 75 V 1.703916 2.741887 76 V 1.727495 3.076439 77 V 1.852851 3.098235 78 V 1.861082 3.120859 79 V 1.901949 3.181446 80 V 1.933650 3.448407 81 V 1.943515 3.337559 82 V 2.007184 3.402899 83 V 2.036432 3.319055 84 V 2.054977 3.426070 85 V 2.181324 3.483577 86 V 2.187767 3.599851 87 V 2.226526 3.577671 88 V 2.238292 3.487710 89 V 2.327995 3.649339 90 V 2.383220 3.764768 91 V 2.389578 3.743424 92 V 2.520231 3.898898 93 V 2.530332 4.099807 94 V 2.559984 3.895470 95 V 2.609180 4.085071 96 V 2.679284 4.302008 97 V 2.691828 4.552212 98 V 2.744416 4.443185 99 V 2.946018 4.824717 100 V 3.174990 4.902676 101 V 4.099161 10.157254 102 V 4.160984 10.201505 103 V 4.172041 10.226219 104 V 4.373235 10.217757 105 V 4.386640 10.231230 106 V 4.602482 10.324307 Total kinetic energy from orbitals= 2.310702715900D+02 Exact polarizability: 69.245 1.040 34.697 0.000 0.000 69.202 Approx polarizability: 105.363 1.591 51.032 0.000 0.000 104.992 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.5720 -5.4719 -0.0001 0.0010 0.0010 1.4952 Low frequencies --- 188.9336 300.9656 481.0071 Diagonal vibrational polarizability: 1.1175970 4.0129666 0.9961177 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 B B Frequencies -- 188.9336 300.9653 481.0071 Red. masses -- 1.7770 2.2137 2.7321 Frc consts -- 0.0374 0.1181 0.3724 IR Inten -- 0.5325 0.7612 5.2758 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.02 -0.02 0.13 0.02 0.11 0.04 -0.11 2 6 -0.01 0.09 -0.02 -0.02 0.13 -0.02 0.11 0.04 0.11 3 6 -0.01 0.05 -0.02 0.00 -0.18 0.00 0.04 -0.05 0.09 4 6 -0.06 -0.13 0.04 0.01 0.04 -0.05 -0.13 0.07 0.13 5 6 0.06 0.13 0.04 0.01 0.04 0.05 -0.13 0.07 -0.13 6 6 0.01 -0.05 -0.02 0.00 -0.18 0.00 0.04 -0.05 -0.09 7 1 0.03 -0.24 -0.04 0.01 0.13 0.04 0.05 -0.15 -0.17 8 1 -0.03 0.24 -0.04 0.01 0.13 -0.04 0.05 -0.15 0.17 9 1 -0.02 0.17 -0.06 0.03 -0.45 0.05 0.07 -0.34 -0.04 10 1 0.00 -0.41 -0.07 0.01 0.29 0.07 0.00 -0.19 0.09 11 1 0.29 0.18 0.29 0.08 0.09 0.34 -0.33 0.04 -0.31 12 1 0.02 -0.17 -0.06 0.03 -0.45 -0.05 0.07 -0.34 0.04 13 1 -0.29 -0.18 0.29 0.08 0.09 -0.34 -0.33 0.04 0.31 14 1 0.00 0.41 -0.07 0.01 0.29 -0.07 0.00 -0.19 -0.09 4 5 6 A A B Frequencies -- 519.2861 572.5988 674.7094 Red. masses -- 2.1597 5.4084 1.2802 Frc consts -- 0.3431 1.0448 0.3434 IR Inten -- 0.2280 0.1701 51.8300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.00 -0.03 -0.03 -0.21 -0.04 0.03 0.05 2 6 0.02 -0.17 0.00 0.03 0.03 -0.21 -0.04 0.03 -0.05 3 6 0.00 0.15 -0.03 0.34 -0.01 0.00 -0.01 0.06 -0.04 4 6 -0.02 0.01 0.01 0.06 0.03 0.19 0.04 0.01 -0.02 5 6 0.02 -0.01 0.01 -0.06 -0.03 0.19 0.04 0.01 0.02 6 6 0.00 -0.15 -0.03 -0.34 0.01 0.00 -0.01 0.06 0.04 7 1 -0.07 0.52 0.04 0.22 0.05 -0.06 0.06 -0.43 0.03 8 1 0.07 -0.52 0.04 -0.22 -0.05 -0.06 0.06 -0.43 -0.03 9 1 0.01 -0.02 -0.01 0.35 -0.20 0.07 0.04 -0.45 0.10 10 1 -0.05 -0.23 -0.13 -0.19 0.04 0.03 0.01 -0.16 -0.13 11 1 0.07 0.04 0.31 -0.07 -0.03 0.18 0.02 -0.03 -0.19 12 1 -0.01 0.02 -0.01 -0.35 0.20 0.07 0.04 -0.45 -0.10 13 1 -0.07 -0.04 0.31 0.07 0.03 0.18 0.02 -0.03 0.19 14 1 0.05 0.23 -0.13 0.19 -0.04 0.03 0.01 -0.16 0.13 7 8 9 B A A Frequencies -- 765.3415 781.6906 858.6996 Red. masses -- 1.6605 1.4977 3.3444 Frc consts -- 0.5731 0.5392 1.4529 IR Inten -- 8.0421 0.7901 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.09 -0.04 0.13 0.01 -0.02 -0.04 0.08 2 6 -0.06 -0.01 -0.09 0.04 -0.13 0.01 0.02 0.04 0.08 3 6 0.05 -0.08 -0.02 0.05 -0.03 0.01 0.13 0.03 0.10 4 6 0.04 0.09 -0.01 0.01 -0.03 0.00 0.16 -0.06 -0.20 5 6 0.04 0.09 0.01 -0.01 0.03 0.00 -0.16 0.06 -0.20 6 6 0.05 -0.08 0.02 -0.05 0.03 0.01 -0.13 -0.03 0.10 7 1 -0.05 0.23 0.13 0.02 -0.26 -0.02 0.05 0.05 0.14 8 1 -0.05 0.23 -0.13 -0.02 0.26 -0.02 -0.05 -0.05 0.14 9 1 0.02 0.16 0.07 -0.01 0.62 -0.07 0.15 -0.06 0.31 10 1 0.16 -0.32 -0.13 0.01 0.04 0.03 0.29 -0.30 -0.25 11 1 -0.42 0.04 -0.22 0.00 0.01 -0.10 -0.04 0.10 0.05 12 1 0.02 0.16 -0.07 0.01 -0.62 -0.07 -0.15 0.06 0.31 13 1 -0.42 0.04 0.22 0.00 -0.01 -0.10 0.04 -0.10 0.05 14 1 0.16 -0.32 0.13 -0.01 -0.04 0.03 -0.29 0.30 -0.25 10 11 12 B A B Frequencies -- 938.1977 971.2101 972.5952 Red. masses -- 2.2687 2.7570 1.3135 Frc consts -- 1.1766 1.5322 0.7320 IR Inten -- 5.3799 0.6530 2.1764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.05 0.20 0.06 -0.12 -0.01 -0.08 0.02 2 6 -0.04 0.02 0.05 -0.20 -0.06 -0.12 -0.01 -0.08 -0.02 3 6 0.14 0.03 0.08 -0.09 0.00 0.05 0.03 0.07 -0.01 4 6 -0.05 -0.03 -0.15 0.08 -0.04 0.03 -0.02 0.00 0.03 5 6 -0.05 -0.03 0.15 -0.08 0.04 0.03 -0.02 0.00 -0.03 6 6 0.14 0.03 -0.08 0.09 0.00 0.05 0.03 0.07 0.01 7 1 -0.24 -0.07 -0.18 0.39 0.05 -0.04 -0.11 0.51 0.07 8 1 -0.24 -0.07 0.18 -0.39 -0.05 -0.04 -0.11 0.51 -0.07 9 1 0.15 0.05 0.23 -0.11 0.11 0.42 0.08 -0.43 0.06 10 1 -0.34 -0.04 -0.33 0.19 -0.03 0.11 -0.08 0.05 0.01 11 1 -0.16 -0.03 0.13 -0.11 0.04 0.05 0.08 0.00 -0.02 12 1 0.15 0.05 -0.23 0.11 -0.11 0.42 0.08 -0.43 -0.06 13 1 -0.16 -0.03 -0.13 0.11 -0.04 0.05 0.08 0.00 0.02 14 1 -0.34 -0.04 0.33 -0.19 0.03 0.11 -0.08 0.05 -0.01 13 14 15 A B A Frequencies -- 989.2906 1012.5628 1053.4547 Red. masses -- 1.2516 3.2659 1.9996 Frc consts -- 0.7217 1.9729 1.3074 IR Inten -- 0.0432 2.6489 1.0971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.01 -0.09 0.02 0.17 0.02 0.00 -0.01 2 6 -0.02 0.08 -0.01 -0.09 0.02 -0.17 -0.02 0.00 -0.01 3 6 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.02 -0.10 0.01 4 6 -0.02 -0.01 0.00 -0.09 -0.03 0.17 0.00 0.18 -0.02 5 6 0.02 0.01 0.00 -0.09 -0.03 -0.17 0.00 -0.18 -0.02 6 6 -0.01 0.05 0.01 0.17 -0.01 -0.01 0.02 0.10 0.01 7 1 -0.04 0.56 0.07 -0.04 -0.30 0.14 0.01 -0.14 -0.04 8 1 0.04 -0.56 0.07 -0.04 -0.30 -0.14 -0.01 0.14 -0.04 9 1 -0.03 0.39 -0.04 0.15 0.21 0.00 -0.04 0.14 0.02 10 1 -0.03 0.02 0.01 -0.18 0.26 0.26 -0.02 -0.29 -0.28 11 1 0.04 0.00 -0.06 0.21 0.02 0.09 0.12 -0.09 0.48 12 1 0.03 -0.39 -0.04 0.15 0.21 0.00 0.04 -0.14 0.02 13 1 -0.04 0.00 -0.06 0.21 0.02 -0.09 -0.12 0.09 0.48 14 1 0.03 -0.02 0.01 -0.18 0.26 -0.26 0.02 0.29 -0.28 16 17 18 A A B Frequencies -- 1078.1035 1182.6043 1201.2420 Red. masses -- 1.7036 1.0322 1.1379 Frc consts -- 1.1667 0.8505 0.9674 IR Inten -- 2.0318 0.0084 4.0271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 2 6 0.06 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 3 6 -0.05 -0.03 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 4 6 0.13 -0.01 0.06 0.02 -0.02 0.01 -0.01 0.05 -0.01 5 6 -0.13 0.01 0.06 -0.02 0.02 0.01 -0.01 0.05 0.01 6 6 0.05 0.03 -0.05 0.01 0.00 0.00 0.00 -0.06 0.00 7 1 -0.34 0.05 -0.16 -0.39 -0.02 -0.22 -0.07 0.06 -0.04 8 1 0.34 -0.05 -0.16 0.39 0.02 -0.22 -0.07 0.06 0.04 9 1 -0.05 0.04 -0.16 -0.02 0.04 0.42 -0.01 0.07 -0.13 10 1 0.38 -0.09 0.18 -0.30 0.04 -0.16 -0.23 -0.05 -0.20 11 1 -0.26 0.04 0.21 0.01 0.01 -0.05 0.47 -0.01 -0.37 12 1 0.05 -0.04 -0.16 0.02 -0.04 0.42 -0.01 0.07 0.13 13 1 0.26 -0.04 0.21 -0.01 -0.01 -0.05 0.47 -0.01 0.37 14 1 -0.38 0.09 0.18 0.30 -0.04 -0.16 -0.23 -0.05 0.20 19 20 21 B A B Frequencies -- 1213.4971 1280.9513 1369.8535 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9546 1.1734 1.4232 IR Inten -- 0.9357 5.0267 0.5171 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 -0.01 0.00 -0.04 -0.04 -0.01 -0.02 2 6 0.03 -0.01 -0.02 0.01 0.00 -0.04 -0.04 -0.01 0.02 3 6 -0.03 -0.01 0.04 0.02 0.02 0.03 -0.01 0.01 0.05 4 6 -0.02 0.00 0.00 -0.06 0.05 -0.01 0.07 0.00 0.05 5 6 -0.02 0.00 0.00 0.06 -0.05 -0.01 0.07 0.00 -0.05 6 6 -0.03 -0.01 -0.04 -0.02 -0.02 0.03 -0.01 0.01 -0.05 7 1 0.37 0.05 0.21 -0.19 0.00 -0.13 0.30 0.02 0.16 8 1 0.37 0.05 -0.21 0.19 0.00 -0.13 0.30 0.02 -0.16 9 1 -0.04 0.08 0.53 0.02 0.00 0.20 0.00 -0.04 -0.33 10 1 -0.12 0.02 -0.05 0.42 -0.01 0.27 -0.39 0.04 -0.23 11 1 0.07 0.00 -0.06 0.37 -0.06 -0.10 -0.19 0.02 0.12 12 1 -0.04 0.08 -0.53 -0.02 0.00 0.20 0.00 -0.04 0.33 13 1 0.07 0.00 0.06 -0.37 0.06 -0.10 -0.19 0.02 -0.12 14 1 -0.12 0.02 0.05 -0.42 0.01 0.27 -0.39 0.04 0.23 22 23 24 A B A Frequencies -- 1379.4043 1418.5266 1456.0684 Red. masses -- 1.5660 1.5852 1.6795 Frc consts -- 1.7557 1.8793 2.0979 IR Inten -- 2.7490 1.4564 0.0651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.06 -0.01 -0.01 0.14 0.02 -0.01 2 6 -0.01 0.00 0.02 -0.06 -0.01 0.01 -0.14 -0.02 -0.01 3 6 -0.03 0.01 -0.03 0.04 0.02 0.09 0.04 0.02 0.10 4 6 0.14 0.02 0.05 -0.06 0.00 -0.10 0.00 0.00 -0.01 5 6 -0.14 -0.02 0.05 -0.06 0.00 0.10 0.00 0.00 -0.01 6 6 0.03 -0.01 -0.03 0.04 0.02 -0.09 -0.04 -0.02 0.10 7 1 0.08 0.02 0.06 0.38 0.03 0.22 -0.35 -0.02 -0.28 8 1 -0.08 -0.02 0.06 0.38 0.03 -0.22 0.35 0.02 -0.28 9 1 -0.02 -0.02 -0.13 0.06 -0.03 -0.30 0.05 -0.06 -0.49 10 1 -0.10 0.00 -0.12 0.36 -0.03 0.16 -0.04 -0.06 -0.08 11 1 0.59 -0.06 -0.26 0.13 -0.03 -0.12 -0.01 0.00 -0.10 12 1 0.02 0.02 -0.13 0.06 -0.03 0.30 -0.05 0.06 -0.49 13 1 -0.59 0.06 -0.26 0.13 -0.03 0.12 0.01 0.00 -0.10 14 1 0.10 0.00 -0.12 0.36 -0.03 -0.16 0.04 0.06 -0.08 25 26 27 B A A Frequencies -- 1499.0859 1510.6241 1659.5657 Red. masses -- 1.0805 1.1066 7.0643 Frc consts -- 1.4306 1.4879 11.4633 IR Inten -- 1.7412 2.1632 1.6180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.28 0.00 0.25 2 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.28 0.00 0.25 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.16 -0.03 -0.33 4 6 -0.03 0.03 0.04 0.03 -0.03 -0.05 -0.03 0.02 0.03 5 6 -0.03 0.03 -0.04 -0.03 0.03 -0.05 0.03 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.16 0.03 -0.33 7 1 0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.17 -0.04 0.04 8 1 0.03 0.00 -0.01 0.02 0.01 -0.02 0.17 0.04 0.04 9 1 0.00 0.00 0.01 0.01 -0.01 -0.06 0.19 0.07 0.24 10 1 0.10 -0.47 -0.16 -0.10 0.47 0.15 0.19 0.08 0.21 11 1 0.24 0.08 0.42 0.22 0.09 0.43 -0.02 0.01 0.10 12 1 0.00 0.00 -0.01 -0.01 0.01 -0.06 -0.19 -0.07 0.24 13 1 0.24 0.08 -0.42 -0.22 -0.09 0.43 0.02 -0.01 0.10 14 1 0.10 -0.47 0.16 0.10 -0.47 0.15 -0.19 -0.08 0.21 28 29 30 B A B Frequencies -- 1724.3779 2979.9963 2991.1384 Red. masses -- 5.3623 1.0749 1.0699 Frc consts -- 9.3943 5.6240 5.6400 IR Inten -- 0.5257 14.8830 63.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.16 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 0.02 0.29 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.04 0.00 0.05 0.01 -0.01 0.05 0.02 5 6 0.01 0.00 0.04 0.00 -0.05 0.01 -0.01 0.05 -0.02 6 6 -0.12 0.02 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.42 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.42 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.15 -0.07 -0.25 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 -0.11 -0.12 0.03 0.04 -0.04 0.08 0.08 -0.13 11 1 0.01 0.01 0.07 0.00 0.69 -0.10 0.00 -0.68 0.09 12 1 -0.15 -0.07 0.25 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.01 0.01 -0.07 0.00 -0.69 -0.10 0.00 -0.68 -0.09 14 1 -0.03 -0.11 0.12 -0.03 -0.04 -0.04 0.08 0.08 0.13 31 32 33 B A B Frequencies -- 3075.6857 3075.9900 3166.1059 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0877 6.0541 6.4002 IR Inten -- 25.3847 41.9640 0.2014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 4 6 0.03 0.04 -0.04 -0.03 -0.03 0.04 0.00 0.00 0.00 5 6 0.03 0.04 0.04 0.03 0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.08 0.49 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.08 -0.49 9 1 0.04 0.00 0.00 -0.04 0.00 0.00 0.43 0.04 0.00 10 1 -0.34 -0.28 0.52 0.35 0.29 -0.54 0.01 0.01 -0.02 11 1 0.01 -0.16 0.03 0.01 -0.05 0.02 0.00 0.00 0.00 12 1 0.04 0.00 0.00 0.04 0.00 0.00 0.43 0.04 0.00 13 1 0.01 -0.16 -0.03 -0.01 0.05 0.02 0.00 0.00 0.00 14 1 -0.34 -0.28 -0.52 -0.35 -0.29 -0.54 0.01 0.01 0.02 34 35 36 A B A Frequencies -- 3173.1926 3187.6787 3197.0459 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3339 58.2723 23.5368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.01 0.01 -0.04 0.02 0.01 -0.05 2 6 0.02 0.00 0.03 0.01 0.01 0.04 -0.02 -0.01 -0.05 3 6 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 7 1 0.19 0.06 -0.35 -0.19 -0.06 0.38 -0.27 -0.08 0.50 8 1 -0.19 -0.06 -0.35 -0.19 -0.06 -0.38 0.27 0.08 0.50 9 1 0.57 0.06 0.00 -0.56 -0.05 0.00 0.40 0.04 0.00 10 1 0.02 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.57 -0.06 0.00 -0.56 -0.05 0.00 -0.40 -0.04 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04787 358.01950 674.99597 X 0.00000 0.99986 0.01684 Y 0.00000 -0.01684 0.99986 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24258 0.24192 0.12832 Rotational constants (GHZ): 5.05462 5.04090 2.67371 Zero-point vibrational energy 322401.3 (Joules/Mol) 77.05575 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.83 433.02 692.06 747.14 823.84 (Kelvin) 970.76 1101.15 1124.68 1235.48 1349.86 1397.35 1399.35 1423.37 1456.85 1515.68 1551.15 1701.50 1728.32 1745.95 1843.00 1970.91 1984.65 2040.94 2094.96 2156.85 2173.45 2387.74 2480.99 4287.54 4303.58 4425.22 4425.66 4555.31 4565.51 4586.35 4599.83 Zero-point correction= 0.122796 (Hartree/Particle) Thermal correction to Energy= 0.127975 Thermal correction to Enthalpy= 0.128919 Thermal correction to Gibbs Free Energy= 0.095192 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= -233.323721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.306 19.965 70.985 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.528 14.004 7.348 Vibration 1 0.633 1.855 2.238 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.164032D-43 -43.785072 -100.818854 Total V=0 0.497871D+13 12.697117 29.236191 Vib (Bot) 0.110801D-55 -55.955455 -128.842198 Vib (Bot) 1 0.105973D+01 0.025194 0.058010 Vib (Bot) 2 0.631546D+00 -0.199595 -0.459585 Vib (Bot) 3 0.347401D+00 -0.459170 -1.057277 Vib (Bot) 4 0.311041D+00 -0.507182 -1.167829 Vib (Bot) 5 0.268094D+00 -0.571713 -1.316419 Vib (V=0) 0.336305D+01 0.526733 1.212848 Vib (V=0) 1 0.167176D+01 0.223174 0.513876 Vib (V=0) 2 0.130551D+01 0.115781 0.266596 Vib (V=0) 3 0.110884D+01 0.044869 0.103315 Vib (V=0) 4 0.108885D+01 0.036969 0.085124 Vib (V=0) 5 0.106734D+01 0.028303 0.065169 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525755D+05 4.720784 10.870006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000399 -0.000001789 -0.000000507 2 6 0.000000399 0.000001789 0.000000507 3 6 -0.000000601 0.000000736 -0.000003369 4 6 -0.000002110 -0.000012969 0.000006723 5 6 -0.000002110 0.000012969 -0.000006723 6 6 -0.000000601 -0.000000736 0.000003369 7 1 0.000000093 0.000000084 -0.000001440 8 1 0.000000093 -0.000000084 0.000001440 9 1 0.000000469 0.000000204 0.000001980 10 1 0.000001716 -0.000000397 0.000002585 11 1 0.000000033 0.000000989 -0.000002822 12 1 0.000000469 -0.000000204 -0.000001980 13 1 0.000000033 -0.000000989 0.000002822 14 1 0.000001716 0.000000397 -0.000002585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012969 RMS 0.000003510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009216 RMS 0.000001662 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 --- 0.00256 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02548 0.02637 0.03805 0.04123 0.04525 Eigenvalues --- 0.05232 0.07533 0.08055 0.09380 0.10158 Eigenvalues --- 0.11041 0.11483 0.12466 0.12502 0.18102 Eigenvalues --- 0.18335 0.20186 0.25970 0.27277 0.28426 Eigenvalues --- 0.31776 0.31912 0.32924 0.33642 0.33922 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56518 Eigenvalues --- 0.57611 Angle between quadratic step and forces= 63.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027194 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.75D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R2 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 0.00000 0.00000 0.00001 0.00001 2.85780 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90961 -0.00001 0.00000 -0.00008 -0.00008 2.90954 R9 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R10 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R11 2.85779 0.00000 0.00000 0.00001 0.00001 2.85780 R12 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A2 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A5 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10150 A8 2.10846 0.00000 0.00000 0.00002 0.00002 2.10849 A9 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A10 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 A11 1.93485 0.00000 0.00000 0.00003 0.00003 1.93489 A12 1.89244 0.00000 0.00000 0.00003 0.00003 1.89247 A13 1.91887 0.00000 0.00000 0.00002 0.00002 1.91889 A14 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A15 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A16 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.91887 0.00000 0.00000 0.00002 0.00002 1.91889 A19 1.89244 0.00000 0.00000 0.00003 0.00003 1.89247 A20 1.93485 0.00000 0.00000 0.00003 0.00003 1.93489 A21 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A22 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10150 A23 2.10846 0.00000 0.00000 0.00002 0.00002 2.10849 A24 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 D1 -0.24047 0.00000 0.00000 -0.00021 -0.00021 -0.24067 D2 2.92122 0.00000 0.00000 -0.00020 -0.00020 2.92102 D3 2.92122 0.00000 0.00000 -0.00020 -0.00020 2.92102 D4 -0.20028 0.00000 0.00000 -0.00019 -0.00019 -0.20047 D5 -0.03374 0.00000 0.00000 0.00000 0.00000 -0.03374 D6 -3.10505 0.00000 0.00000 0.00000 0.00000 -3.10505 D7 3.08732 0.00000 0.00000 -0.00001 -0.00001 3.08731 D8 0.01601 0.00000 0.00000 -0.00001 -0.00001 0.01600 D9 -0.03374 0.00000 0.00000 0.00000 0.00000 -0.03374 D10 -3.10505 0.00000 0.00000 0.00000 0.00000 -3.10505 D11 3.08732 0.00000 0.00000 -0.00001 -0.00001 3.08731 D12 0.01601 0.00000 0.00000 -0.00001 -0.00001 0.01600 D13 0.52448 0.00000 0.00000 0.00037 0.00037 0.52485 D14 2.67372 0.00000 0.00000 0.00036 0.00036 2.67408 D15 -1.58610 0.00000 0.00000 0.00041 0.00041 -1.58568 D16 -2.68591 0.00000 0.00000 0.00038 0.00038 -2.68553 D17 -0.53667 0.00000 0.00000 0.00036 0.00036 -0.53631 D18 1.48670 0.00000 0.00000 0.00042 0.00042 1.48711 D19 -0.73593 0.00000 0.00000 -0.00054 -0.00054 -0.73647 D20 1.36343 0.00000 0.00000 -0.00057 -0.00057 1.36285 D21 -2.89419 0.00000 0.00000 -0.00053 -0.00053 -2.89472 D22 -2.89419 0.00000 0.00000 -0.00053 -0.00053 -2.89472 D23 -0.79483 0.00000 0.00000 -0.00056 -0.00056 -0.79539 D24 1.23074 0.00000 0.00000 -0.00052 -0.00052 1.23022 D25 1.36343 0.00000 0.00000 -0.00057 -0.00057 1.36285 D26 -2.82040 0.00000 0.00000 -0.00060 -0.00060 -2.82100 D27 -0.79483 0.00000 0.00000 -0.00056 -0.00056 -0.79539 D28 0.52448 0.00000 0.00000 0.00037 0.00037 0.52485 D29 -2.68591 0.00000 0.00000 0.00038 0.00038 -2.68553 D30 -1.58610 0.00000 0.00000 0.00041 0.00041 -1.58568 D31 1.48670 0.00000 0.00000 0.00042 0.00042 1.48711 D32 2.67372 0.00000 0.00000 0.00036 0.00036 2.67408 D33 -0.53667 0.00000 0.00000 0.00036 0.00036 -0.53631 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-6.870455D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,13) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5463 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7265 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5463 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7265 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4112 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8061 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6632 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9141 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.859 -DE/DX = 0.0 ! ! A12 A(3,4,13) 108.429 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9431 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.5346 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9679 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9141 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5346 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.9431 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.429 -DE/DX = 0.0 ! ! A20 A(6,5,14) 110.859 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9679 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4112 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8061 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7778 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3735 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3735 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4751 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9333 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9064 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8901 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9333 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9064 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8901 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0504 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.1929 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -90.8768 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8913 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7487 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 85.1816 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1657 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.1186 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -165.8248 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8248 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5406 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 70.516 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 78.1186 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -161.5972 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) -45.5406 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0504 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8913 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8768 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.1816 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 153.1929 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -30.7487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C6H8|CD2413|20-Feb -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.260248,-0.726189,0.104061|C,-1. 260248,0.726189,-0.104061|C,-0.113735,1.425066,-0.064275|C,1.195355,0. 731601,0.239644|C,1.195355,-0.731601,-0.239644|C,-0.113735,-1.425066,0 .064275|H,-2.210984,-1.227189,0.272354|H,-2.210984,1.227189,-0.272354| H,-0.115835,2.506263,-0.184729|H,2.036917,1.272171,-0.209324|H,1.36167 4,-0.762689,-1.33023|H,-0.115835,-2.506263,0.184729|H,1.361674,0.76268 9,1.33023|H,2.036917,-1.272171,0.209324||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-233.4189128|RMSD=3.889e-009|RMSF=3.510e-006|ZeroPoint=0.1227 962|Thermal=0.127975|Dipole=0.1486372,0.,0.|DipoleDeriv=0.0243569,0.23 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Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:41:32 2017.