Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11268. 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-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_cyclohexa diene_optmin_B3LYP_+pop_test2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------------ ex2_cyclohexadiene_optmin_B3LYP_+pop_test2 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27099 0.7283 0.0805 C -1.27143 -0.72754 -0.08033 C -0.12136 -1.41897 -0.04897 C 1.20184 -0.7482 0.18477 C 1.20238 0.74745 -0.18467 C -0.12052 1.41904 0.04867 H -2.23521 1.20887 0.22645 H -2.23596 -1.20754 -0.22623 H -0.0883 -2.49962 -0.16007 H -0.08686 2.49974 0.15907 H 1.46248 0.86558 -1.25937 H 2.00182 1.26567 0.37963 H 2.00134 -1.26696 -0.37895 H 1.46121 -0.86622 1.25972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,13) 1.1073 estimate D2E/DX2 ! ! R10 R(4,14) 1.1121 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.112 estimate D2E/DX2 ! ! R13 R(5,12) 1.1073 estimate D2E/DX2 ! ! R14 R(6,10) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6072 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9899 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.4029 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6087 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9897 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4014 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9024 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.4016 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6708 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3653 estimate D2E/DX2 ! ! A11 A(3,4,13) 110.3453 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.971 estimate D2E/DX2 ! ! A13 A(5,4,13) 109.42 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.557 estimate D2E/DX2 ! ! A15 A(13,4,14) 105.9015 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3637 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5703 estimate D2E/DX2 ! ! A18 A(4,5,12) 109.4136 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.9802 estimate D2E/DX2 ! ! A20 A(6,5,12) 110.3342 estimate D2E/DX2 ! ! A21 A(11,5,12) 105.8986 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9068 estimate D2E/DX2 ! ! A23 A(1,6,10) 122.4006 estimate D2E/DX2 ! ! A24 A(5,6,10) 115.6674 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6577 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.194 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.2131 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9352 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5462 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.6386 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5902 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.4977 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5881 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6817 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5684 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4748 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4477 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -146.5741 estimate D2E/DX2 ! ! D15 D(2,3,4,14) 98.1183 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3381 estimate D2E/DX2 ! ! D17 D(9,3,4,13) 35.2117 estimate D2E/DX2 ! ! D18 D(9,3,4,14) -80.0959 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6628 estimate D2E/DX2 ! ! D20 D(3,4,5,11) -88.0307 estimate D2E/DX2 ! ! D21 D(3,4,5,12) 156.2767 estimate D2E/DX2 ! ! D22 D(13,4,5,6) 156.2972 estimate D2E/DX2 ! ! D23 D(13,4,5,11) 35.6036 estimate D2E/DX2 ! ! D24 D(13,4,5,12) -80.0889 estimate D2E/DX2 ! ! D25 D(14,4,5,6) -88.0106 estimate D2E/DX2 ! ! D26 D(14,4,5,11) 151.2959 estimate D2E/DX2 ! ! D27 D(14,4,5,12) 35.6033 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4067 estimate D2E/DX2 ! ! D29 D(4,5,6,10) 158.3801 estimate D2E/DX2 ! ! D30 D(11,5,6,1) 98.1815 estimate D2E/DX2 ! ! D31 D(11,5,6,10) -80.0317 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -146.5152 estimate D2E/DX2 ! ! D33 D(12,5,6,10) 35.2717 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 -1.270990 0.728296 0.080495 2 6 0 -1.271432 -0.727544 -0.080334 3 6 0 -0.121360 -1.418967 -0.048965 4 6 0 1.201842 -0.748197 0.184770 5 6 0 1.202375 0.747451 -0.184673 6 6 0 -0.120523 1.419041 0.048666 7 1 0 -2.235207 1.208865 0.226452 8 1 0 -2.235963 -1.207540 -0.226232 9 1 0 -0.088295 -2.499620 -0.160068 10 1 0 -0.086858 2.499737 0.159070 11 1 0 1.462482 0.865575 -1.259370 12 1 0 2.001816 1.265665 0.379632 13 1 0 2.001337 -1.266955 -0.378952 14 1 0 1.461214 -0.866215 1.259715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464697 0.000000 3 C 2.439087 1.342280 0.000000 4 C 2.881979 2.487527 1.501808 0.000000 5 C 2.487612 2.882051 2.542451 1.540601 0.000000 6 C 1.342280 2.439069 2.839687 2.542458 1.501845 7 H 1.087182 2.184642 3.383741 3.955393 3.492692 8 H 2.184655 1.087199 2.132527 3.492624 3.955488 9 H 3.446169 2.132235 1.086852 2.202464 3.494267 10 H 2.132216 3.446139 3.924374 3.494350 2.202450 11 H 3.047286 3.376750 3.031958 2.181223 1.112017 12 H 3.330091 3.859871 3.449467 2.175677 1.107290 13 H 3.860083 3.330338 2.153565 1.107287 2.175756 14 H 3.376087 3.046689 2.126668 1.112074 2.181094 6 7 8 9 10 6 C 0.000000 7 H 2.132527 0.000000 8 H 3.383723 2.458442 0.000000 9 H 3.924349 4.302498 2.507255 0.000000 10 H 1.086842 2.507248 4.302443 5.009533 0.000000 11 H 2.126779 3.999802 4.363906 3.864959 2.661374 12 H 2.153459 4.240171 4.943944 4.340186 2.436009 13 H 3.449597 4.944138 4.240468 2.435967 4.340276 14 H 3.031654 4.363155 3.999207 2.661724 3.864916 11 12 13 14 11 H 0.000000 12 H 1.771237 0.000000 13 H 2.369216 2.643788 0.000000 14 H 3.056941 2.368905 1.771314 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270991 0.728295 0.080495 2 6 0 -1.271431 -0.727545 -0.080334 3 6 0 -0.121359 -1.418967 -0.048965 4 6 0 1.201843 -0.748196 0.184770 5 6 0 1.202374 0.747452 -0.184673 6 6 0 -0.120524 1.419041 0.048666 7 1 0 -2.235208 1.208863 0.226452 8 1 0 -2.235962 -1.207542 -0.226232 9 1 0 -0.088292 -2.499620 -0.160068 10 1 0 -0.086860 2.499737 0.159070 11 1 0 1.462481 0.865577 -1.259370 12 1 0 2.001815 1.265667 0.379632 13 1 0 2.001338 -1.266953 -0.378952 14 1 0 1.461215 -0.866213 1.259715 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833584 5.0088273 2.6463911 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.401824324815 1.376277896128 0.152113462118 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.401824324815 1.376277896128 0.152113462118 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.401824324815 1.376277896128 0.152113462118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.401824324815 1.376277896128 0.152113462118 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402656799052 -1.374860998017 -0.151809302108 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.402656799052 -1.374860998017 -0.151809302108 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.402656799052 -1.374860998017 -0.151809302108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402656799052 -1.374860998017 -0.151809302108 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.229334363408 -2.681458910150 -0.092530483045 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.229334363408 -2.681458910150 -0.092530483045 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.229334363408 -2.681458910150 -0.092530483045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.229334363408 -2.681458910150 -0.092530483045 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271153752037 -1.413884780990 0.349164654625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.271153752037 -1.413884780990 0.349164654625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.271153752037 -1.413884780990 0.349164654625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271153752037 -1.413884780990 0.349164654625 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.272158115208 1.412480331226 -0.348981437087 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.272158115208 1.412480331226 -0.348981437087 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.272158115208 1.412480331226 -0.348981437087 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.272158115208 1.412480331226 -0.348981437087 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.227758091142 2.681598974387 0.091965369035 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.227758091142 2.681598974387 0.091965369035 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.227758091142 2.681598974387 0.091965369035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.227758091142 2.681598974387 0.091965369035 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.223931306713 2.284419849739 0.427932219296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.223931306713 2.284419849739 0.427932219296 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.225355317599 -2.281923827840 -0.427516565443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.225355317599 -2.281923827840 -0.427516565443 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.166848501764 -4.723597061584 -0.302484725587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.166848501764 -4.723597061584 -0.302484725587 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.164142528021 4.723818511684 0.300598693010 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 -0.164142528021 4.723818511684 0.300598693010 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.763688884508 1.635702838476 -2.379864442921 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 2.763688884508 1.635702838476 -2.379864442921 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.782881673374 2.391764398614 0.717400468331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.782881673374 2.391764398614 0.717400468331 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.781981338922 -2.394193800969 -0.716115540458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.781981338922 -2.394193800969 -0.716115540458 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.761296024319 -1.636905983617 2.380516312540 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 2.761296024319 -1.636905983617 2.380516312540 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3753254132 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.417421951 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18631 -10.18611 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47833 -0.44084 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38388 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13412 0.13701 Alpha virt. eigenvalues -- 0.14997 0.16856 0.17485 0.19443 0.21601 Alpha virt. eigenvalues -- 0.23696 0.26268 0.26643 0.34702 0.42523 Alpha virt. eigenvalues -- 0.48709 0.50161 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58820 0.60854 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65611 0.66084 0.71691 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85245 0.85692 0.86746 0.87674 Alpha virt. eigenvalues -- 0.90708 0.91017 0.93846 0.94478 0.96801 Alpha virt. eigenvalues -- 1.04694 1.06101 1.07632 1.16828 1.23551 Alpha virt. eigenvalues -- 1.34781 1.36553 1.41144 1.49505 1.51541 Alpha virt. eigenvalues -- 1.58327 1.62067 1.72416 1.75263 1.85145 Alpha virt. eigenvalues -- 1.87239 1.87535 1.93262 1.96221 2.00911 Alpha virt. eigenvalues -- 2.04287 2.06396 2.16612 2.19665 2.21811 Alpha virt. eigenvalues -- 2.23965 2.33843 2.36176 2.39486 2.51284 Alpha virt. eigenvalues -- 2.54001 2.56760 2.61864 2.67866 2.69149 Alpha virt. eigenvalues -- 2.74929 2.96032 3.20046 4.09493 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36371 4.39080 4.62030 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.00049 -0.00100 0.15472 -0.02726 0.69583 2 2S -0.00012 -0.00018 0.00707 -0.00129 0.03459 3 2PX -0.00011 0.00000 -0.00033 0.00007 0.00010 4 2PY 0.00001 0.00004 -0.00014 0.00014 0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 6 3S 0.00037 0.00280 0.00377 -0.00179 -0.00830 7 3PX 0.00013 0.00131 0.00259 -0.00119 -0.00132 8 3PY 0.00035 -0.00147 0.00031 -0.00003 -0.00068 9 3PZ 0.00001 -0.00014 -0.00024 0.00005 0.00011 10 4XX 0.00000 -0.00005 -0.00170 0.00032 -0.00654 11 4YY 0.00002 -0.00002 -0.00174 0.00030 -0.00683 12 4ZZ -0.00010 -0.00005 -0.00167 0.00027 -0.00680 13 4XY 0.00004 -0.00001 -0.00006 -0.00003 0.00007 14 4XZ -0.00001 0.00002 -0.00001 0.00001 -0.00004 15 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00002 16 2 C 1S 0.00049 0.00100 0.04550 0.15059 0.68810 17 2S -0.00012 0.00018 0.00204 0.00690 0.03420 18 2PX -0.00011 0.00000 -0.00008 -0.00033 0.00010 19 2PY -0.00001 0.00004 -0.00007 0.00019 -0.00007 20 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 21 3S 0.00038 -0.00280 0.00011 0.00417 -0.00810 22 3PX 0.00013 -0.00131 0.00011 0.00285 -0.00127 23 3PY -0.00034 -0.00147 -0.00011 -0.00029 0.00071 24 3PZ -0.00001 -0.00014 0.00007 0.00024 -0.00010 25 4XX 0.00000 0.00005 -0.00048 -0.00166 -0.00647 26 4YY 0.00002 0.00002 -0.00052 -0.00169 -0.00676 27 4ZZ -0.00010 0.00005 -0.00051 -0.00162 -0.00673 28 4XY -0.00004 -0.00001 0.00005 0.00004 -0.00006 29 4XZ 0.00001 0.00002 -0.00001 0.00001 0.00004 30 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 31 3 C 1S 0.01563 0.01662 0.22589 0.95352 -0.11745 32 2S 0.00050 0.00063 0.01118 0.04750 -0.00632 33 2PX -0.00015 -0.00007 0.00002 0.00016 0.00021 34 2PY -0.00014 -0.00001 0.00002 0.00015 -0.00021 35 2PZ 0.00000 -0.00003 -0.00001 0.00004 -0.00002 36 3S 0.00312 0.00516 -0.00274 -0.01503 0.00520 37 3PX 0.00192 0.00168 -0.00005 -0.00011 -0.00117 38 3PY 0.00123 0.00216 -0.00028 -0.00258 0.00153 39 3PZ 0.00025 0.00037 -0.00014 -0.00033 0.00010 40 4XX -0.00044 -0.00041 -0.00206 -0.00884 0.00090 41 4YY -0.00023 -0.00027 -0.00212 -0.00892 0.00098 42 4ZZ -0.00033 -0.00025 -0.00221 -0.00916 0.00100 43 4XY -0.00008 -0.00011 -0.00005 -0.00015 0.00002 44 4XZ -0.00002 -0.00005 -0.00001 0.00003 -0.00001 45 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 46 4 C 1S 0.70080 0.70323 -0.00463 -0.02248 0.00213 47 2S 0.03520 0.03584 -0.00036 -0.00132 0.00006 48 2PX -0.00006 -0.00004 0.00011 0.00020 0.00004 49 2PY -0.00004 0.00005 -0.00009 0.00008 0.00001 50 2PZ 0.00003 -0.00003 -0.00007 0.00010 -0.00002 51 3S -0.01076 -0.01912 0.00033 0.00450 -0.00060 52 3PX 0.00093 0.00150 -0.00048 -0.00213 0.00026 53 3PY 0.00119 -0.00224 0.00001 -0.00018 0.00000 54 3PZ -0.00016 0.00088 0.00050 -0.00054 0.00013 55 4XX -0.00642 -0.00622 -0.00003 -0.00011 0.00004 56 4YY -0.00662 -0.00605 -0.00001 -0.00004 0.00002 57 4ZZ -0.00633 -0.00614 -0.00001 0.00013 -0.00004 58 4XY -0.00003 0.00001 -0.00006 -0.00018 0.00004 59 4XZ -0.00002 -0.00006 -0.00003 -0.00004 0.00002 60 4YZ 0.00009 -0.00002 -0.00003 -0.00004 0.00002 61 5 C 1S 0.70305 -0.70098 -0.02217 0.00602 0.00215 62 2S 0.03531 -0.03573 -0.00134 0.00027 0.00006 63 2PX -0.00006 0.00004 0.00023 0.00000 0.00004 64 2PY 0.00004 0.00005 -0.00003 0.00012 -0.00001 65 2PZ -0.00003 -0.00003 -0.00006 0.00010 0.00002 66 3S -0.01082 0.01909 0.00416 -0.00173 -0.00064 67 3PX 0.00093 -0.00150 -0.00212 0.00053 0.00027 68 3PY -0.00118 -0.00224 0.00016 -0.00009 0.00001 69 3PZ 0.00015 0.00088 0.00025 -0.00069 -0.00014 70 4XX -0.00644 0.00620 -0.00011 0.00002 0.00004 71 4YY -0.00664 0.00603 -0.00004 0.00001 0.00002 72 4ZZ -0.00635 0.00612 0.00011 -0.00007 -0.00004 73 4XY 0.00003 0.00001 0.00019 -0.00003 -0.00004 74 4XZ 0.00002 -0.00006 0.00005 0.00001 -0.00002 75 4YZ 0.00009 0.00002 -0.00005 -0.00001 0.00002 76 6 C 1S 0.01570 -0.01658 0.95286 -0.22881 -0.11842 77 2S 0.00050 -0.00063 0.04743 -0.01146 -0.00637 78 2PX -0.00015 0.00007 0.00015 -0.00006 0.00021 79 2PY 0.00014 -0.00001 -0.00014 0.00005 0.00021 80 2PZ 0.00000 -0.00003 -0.00004 0.00003 0.00002 81 3S 0.00314 -0.00515 -0.01465 0.00434 0.00530 82 3PX 0.00192 -0.00167 -0.00012 0.00000 -0.00118 83 3PY -0.00124 0.00216 0.00243 -0.00091 -0.00157 84 3PZ -0.00025 0.00037 0.00035 -0.00003 -0.00010 85 4XX -0.00044 0.00041 -0.00881 0.00215 0.00090 86 4YY -0.00023 0.00027 -0.00892 0.00213 0.00098 87 4ZZ -0.00033 0.00025 -0.00917 0.00216 0.00101 88 4XY 0.00008 -0.00011 0.00015 -0.00002 -0.00002 89 4XZ 0.00002 -0.00005 -0.00002 0.00002 0.00001 90 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 91 7 H 1S -0.00003 0.00007 -0.00006 -0.00002 -0.00032 92 2S 0.00011 0.00040 0.00072 -0.00016 0.00115 93 8 H 1S -0.00003 -0.00007 -0.00004 -0.00004 -0.00031 94 2S 0.00011 -0.00040 0.00018 0.00072 0.00115 95 9 H 1S -0.00008 -0.00004 -0.00010 -0.00040 0.00003 96 2S 0.00035 0.00029 0.00039 0.00139 0.00009 97 10 H 1S -0.00008 0.00004 -0.00040 0.00009 0.00004 98 2S 0.00035 -0.00029 0.00142 -0.00028 0.00010 99 11 H 1S -0.00007 -0.00025 -0.00023 -0.00001 0.00001 100 2S 0.00205 -0.00191 0.00041 -0.00036 -0.00008 101 12 H 1S -0.00006 -0.00018 -0.00007 0.00008 0.00002 102 2S 0.00178 -0.00206 0.00028 0.00030 0.00007 103 13 H 1S -0.00006 0.00018 0.00004 -0.00009 0.00002 104 2S 0.00177 0.00206 0.00039 0.00011 0.00007 105 14 H 1S -0.00007 0.00025 -0.00011 -0.00020 0.00001 106 2S 0.00204 0.00191 -0.00013 0.00052 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S -0.69051 -0.09459 0.10674 0.07100 -0.08166 2 2S -0.03489 0.18048 -0.20855 -0.14101 0.16625 3 2PX -0.00019 0.05320 0.00142 -0.06322 0.01280 4 2PY 0.00030 -0.02131 0.04038 -0.08256 0.10011 5 2PZ 0.00003 -0.00608 0.00474 -0.00071 0.01324 6 3S 0.01772 0.11776 -0.15113 -0.09241 0.12213 7 3PX 0.00407 0.00427 0.01019 0.01016 -0.02882 8 3PY -0.00311 -0.00420 0.00768 -0.01915 0.02990 9 3PZ -0.00057 -0.00032 0.00006 -0.00161 0.00663 10 4XX 0.00619 0.00286 0.00107 -0.00650 0.00382 11 4YY 0.00603 0.00287 -0.00516 0.00716 -0.00766 12 4ZZ 0.00647 -0.01027 0.01055 0.00638 -0.00662 13 4XY -0.00016 0.00053 0.00089 -0.00511 -0.00013 14 4XZ 0.00000 -0.00116 0.00116 0.00108 -0.00079 15 4YZ -0.00006 0.00143 -0.00213 0.00024 -0.00007 16 2 C 1S 0.69816 -0.09459 0.10657 -0.07124 0.08167 17 2S 0.03527 0.18048 -0.20822 0.14148 -0.16627 18 2PX 0.00019 0.05322 0.00154 0.06318 -0.01273 19 2PY 0.00029 0.02128 -0.04057 -0.08251 0.10010 20 2PZ 0.00003 0.00605 -0.00473 -0.00073 0.01326 21 3S -0.01781 0.11777 -0.15092 0.09275 -0.12216 22 3PX -0.00408 0.00427 0.01016 -0.01019 0.02885 23 3PY -0.00310 0.00420 -0.00773 -0.01912 0.02988 24 3PZ -0.00057 0.00032 -0.00006 -0.00161 0.00663 25 4XX -0.00626 0.00286 0.00108 0.00650 -0.00382 26 4YY -0.00611 0.00287 -0.00518 -0.00715 0.00766 27 4ZZ -0.00654 -0.01027 0.01054 -0.00640 0.00662 28 4XY -0.00016 -0.00053 -0.00091 -0.00512 -0.00013 29 4XZ 0.00000 0.00116 -0.00116 0.00107 -0.00078 30 4YZ 0.00006 0.00143 -0.00213 -0.00023 0.00006 31 3 C 1S -0.10543 -0.09345 0.01357 -0.12705 0.01629 32 2S -0.00573 0.17796 -0.02639 0.24755 -0.03184 33 2PX 0.00014 -0.00900 0.11127 -0.01561 0.17694 34 2PY -0.00016 0.05393 -0.01228 0.01931 -0.00997 35 2PZ 0.00001 0.00481 0.00837 0.00447 0.02484 36 3S 0.00860 0.11452 -0.02366 0.19634 -0.04512 37 3PX -0.00107 0.00190 0.01987 0.00158 0.04358 38 3PY 0.00329 0.00372 -0.00462 -0.00223 -0.00774 39 3PZ 0.00016 0.00039 0.00141 0.00040 0.00630 40 4XX 0.00068 0.00322 0.00219 0.00280 0.00229 41 4YY 0.00078 0.00207 -0.00012 0.00072 -0.00003 42 4ZZ 0.00089 -0.00995 0.00165 -0.01210 0.00186 43 4XY 0.00005 -0.00092 0.00963 -0.00154 0.00825 44 4XZ -0.00003 0.00143 0.00123 0.00184 0.00178 45 4YZ -0.00001 0.00130 0.00062 0.00177 0.00138 46 4 C 1S 0.00160 -0.08891 -0.11044 -0.06482 -0.09969 47 2S 0.00028 0.16584 0.21381 0.12496 0.20104 48 2PX 0.00004 -0.03812 0.02301 -0.04495 0.01749 49 2PY 0.00000 0.01954 0.03969 -0.06592 -0.09942 50 2PZ -0.00002 -0.01078 -0.00824 -0.00042 0.02962 51 3S -0.00344 0.13043 0.18402 0.10913 0.19907 52 3PX 0.00112 -0.00741 0.01052 -0.00693 0.01095 53 3PY -0.00059 0.00399 0.00527 -0.01486 -0.03773 54 3PZ 0.00049 0.00117 -0.00154 0.00204 0.01321 55 4XX 0.00009 0.00180 -0.00532 0.00611 -0.00042 56 4YY 0.00005 0.00131 0.00351 -0.00676 -0.01030 57 4ZZ 0.00004 -0.00319 0.00002 -0.00075 0.00399 58 4XY 0.00001 0.00046 -0.00174 0.00408 -0.00253 59 4XZ -0.00002 0.00095 -0.00126 0.00100 -0.00146 60 4YZ 0.00004 -0.00087 -0.00149 0.00243 0.00407 61 5 C 1S -0.00157 -0.08890 -0.11030 0.06506 0.09968 62 2S -0.00028 0.16584 0.21355 -0.12544 -0.20103 63 2PX -0.00004 -0.03812 0.02309 0.04485 -0.01757 64 2PY 0.00000 -0.01951 -0.03984 -0.06586 -0.09943 65 2PZ -0.00002 0.01078 0.00825 -0.00043 0.02962 66 3S 0.00343 0.13041 0.18379 -0.10955 -0.19906 67 3PX -0.00111 -0.00740 0.01053 0.00689 -0.01098 68 3PY -0.00058 -0.00398 -0.00531 -0.01485 -0.03773 69 3PZ 0.00049 -0.00116 0.00156 0.00202 0.01321 70 4XX -0.00009 0.00180 -0.00534 -0.00609 0.00042 71 4YY -0.00005 0.00132 0.00353 0.00674 0.01030 72 4ZZ -0.00004 -0.00319 0.00003 0.00075 -0.00399 73 4XY 0.00001 -0.00046 0.00176 0.00409 -0.00252 74 4XZ -0.00002 -0.00095 0.00126 0.00099 -0.00146 75 4YZ -0.00004 -0.00087 -0.00150 -0.00243 -0.00407 76 6 C 1S 0.10400 -0.09345 0.01386 0.12702 -0.01629 77 2S 0.00565 0.17796 -0.02695 -0.24749 0.03184 78 2PX -0.00014 -0.00903 0.11132 0.01538 -0.17694 79 2PY -0.00015 -0.05392 0.01226 0.01927 -0.00987 80 2PZ 0.00001 -0.00478 -0.00837 0.00446 0.02484 81 3S -0.00854 0.11453 -0.02411 -0.19629 0.04512 82 3PX 0.00106 0.00190 0.01987 -0.00162 -0.04358 83 3PY 0.00327 -0.00372 0.00461 -0.00224 -0.00771 84 3PZ 0.00016 -0.00039 -0.00141 0.00040 0.00630 85 4XX -0.00067 0.00322 0.00217 -0.00281 -0.00229 86 4YY -0.00077 0.00207 -0.00011 -0.00072 0.00002 87 4ZZ -0.00088 -0.00996 0.00168 0.01209 -0.00186 88 4XY 0.00005 0.00092 -0.00963 -0.00152 0.00825 89 4XZ -0.00003 -0.00143 -0.00122 0.00184 0.00177 90 4YZ 0.00001 0.00130 0.00062 -0.00177 -0.00138 91 7 H 1S 0.00030 0.03718 -0.06382 -0.03928 0.07809 92 2S -0.00037 0.00395 -0.01384 -0.00176 0.02240 93 8 H 1S -0.00031 0.03718 -0.06373 0.03942 -0.07810 94 2S 0.00038 0.00395 -0.01384 0.00180 -0.02240 95 9 H 1S 0.00007 0.03730 -0.00373 0.07614 -0.00677 96 2S 0.00029 0.00380 -0.00140 0.01651 -0.00274 97 10 H 1S -0.00007 0.03730 -0.00390 -0.07614 0.00676 98 2S -0.00029 0.00380 -0.00143 -0.01651 0.00274 99 11 H 1S -0.00010 0.04225 0.06649 -0.03897 -0.09246 100 2S 0.00014 0.00201 0.01521 -0.00593 -0.03349 101 12 H 1S -0.00008 0.03979 0.07051 -0.04064 -0.09370 102 2S -0.00012 0.00520 0.01517 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0.13612 10 4XX 0.48063 -0.20615 0.52539 0.62905 0.36346 11 4YY -0.13569 -0.13628 -0.29271 -0.50970 -0.49385 12 4ZZ -0.39239 0.27607 -0.15099 -0.06873 0.33071 13 4XY 0.16958 -0.45913 0.09763 0.50792 -0.63146 14 4XZ -0.11271 0.08340 -0.08963 0.01929 -0.07724 15 4YZ -0.01789 0.14822 0.00402 -0.07901 -0.07691 16 2 C 1S 0.05507 0.02916 -0.02168 -0.00170 -0.06892 17 2S 0.25897 -0.14803 0.12174 -0.12389 0.12093 18 2PX -0.12377 -0.40745 0.20013 -0.30908 0.09487 19 2PY 0.12475 0.32708 0.02912 0.35812 0.04430 20 2PZ -0.01393 -0.00141 0.02690 0.01028 0.01961 21 3S -2.80603 -1.17314 0.94729 -0.19928 2.16174 22 3PX -1.68102 -0.58100 0.38125 -0.92187 0.91665 23 3PY -0.30992 0.23193 -0.46209 1.51662 0.71988 24 3PZ -0.16329 -0.06133 0.01660 0.13982 0.13610 25 4XX -0.48021 -0.20551 0.52556 -0.62851 -0.36413 26 4YY 0.13536 -0.13700 -0.29277 0.50916 0.49445 27 4ZZ 0.39241 0.27619 -0.15112 0.06869 -0.33067 28 4XY 0.17001 0.45938 -0.09847 0.50869 -0.63084 29 4XZ -0.11254 -0.08292 0.08954 0.01969 -0.07734 30 4YZ 0.01785 0.14802 0.00391 0.07885 0.07727 31 3 C 1S -0.05986 -0.05416 -0.01267 -0.00388 0.04817 32 2S -0.07973 0.15242 -0.01967 0.19188 -0.07413 33 2PX -0.15922 -0.29345 0.30361 -0.41225 0.17709 34 2PY 0.20632 0.20721 -0.06066 0.18944 -0.08335 35 2PZ 0.00653 0.01000 0.01989 -0.01448 0.00170 36 3S 3.00377 1.35265 -0.16068 0.73254 -1.78489 37 3PX -0.05420 -0.58136 1.00602 -1.43732 -0.16996 38 3PY 1.22223 0.56791 -0.00304 0.05689 -0.85171 39 3PZ 0.16944 0.05283 0.07932 -0.22477 -0.09949 40 4XX 0.21577 0.68274 0.29651 0.13825 -0.62313 41 4YY 0.23353 -0.34905 -0.40807 0.04596 0.50564 42 4ZZ -0.39471 -0.41654 -0.00528 -0.09942 0.22900 43 4XY -0.03738 -0.42135 0.68170 -0.68655 -0.05401 44 4XZ -0.00400 -0.05540 0.10121 -0.02815 -0.13905 45 4YZ 0.10793 -0.00884 -0.01565 -0.08041 0.01801 46 4 C 1S -0.01121 0.01254 0.04065 0.00200 -0.04643 47 2S 0.19407 -0.01802 -0.10955 0.00233 -0.02303 48 2PX 0.11380 0.07549 0.20458 -0.12042 -0.13440 49 2PY 0.23121 0.09804 0.09640 -0.14953 -0.06509 50 2PZ -0.03775 0.01890 0.03747 0.00371 -0.02641 51 3S -0.75355 -0.15687 -0.76877 0.22404 1.45180 52 3PX 0.72091 0.11424 0.38338 -0.52957 -0.40313 53 3PY 0.60610 -0.11560 0.26297 -0.77392 0.05140 54 3PZ 0.04535 -0.12850 0.08967 0.06946 -0.15586 55 4XX -0.56011 0.09459 -0.19129 0.36849 -0.01773 56 4YY 0.60201 -0.15986 0.08219 -0.36402 0.05995 57 4ZZ -0.13235 0.12310 0.19628 0.02658 -0.16519 58 4XY -0.09312 -0.16154 -0.33466 0.12359 0.36794 59 4XZ -0.09077 -0.11283 -0.17932 0.07483 0.03785 60 4YZ -0.25733 -0.15989 -0.04713 0.14809 -0.00299 61 5 C 1S 0.01125 0.01259 0.04063 -0.00200 0.04645 62 2S -0.19416 -0.01797 -0.10952 -0.00239 0.02300 63 2PX -0.11346 0.07556 0.20456 0.12030 0.13436 64 2PY 0.23119 -0.09809 -0.09668 -0.14957 -0.06515 65 2PZ -0.03784 -0.01891 -0.03736 0.00373 -0.02633 66 3S 0.75282 -0.15794 -0.76832 -0.22396 -1.45192 67 3PX -0.72013 0.11451 0.38349 0.52897 0.40321 68 3PY 0.60641 0.11552 -0.26388 -0.77425 0.05103 69 3PZ 0.04540 0.12845 -0.08937 0.06995 -0.15605 70 4XX 0.55982 0.09444 -0.19143 -0.36832 0.01805 71 4YY -0.60187 -0.16009 0.08231 0.36391 -0.06029 72 4ZZ 0.13258 0.12359 0.19627 -0.02657 0.16531 73 4XY -0.09378 0.16177 0.33486 0.12416 0.36784 74 4XZ -0.09037 0.11256 0.17910 0.07461 0.03763 75 4YZ 0.25724 -0.15983 -0.04732 -0.14811 0.00310 76 6 C 1S 0.05983 -0.05420 -0.01269 0.00389 -0.04817 77 2S 0.07969 0.15244 -0.01964 -0.19184 0.07412 78 2PX 0.15954 -0.29343 0.30349 0.41234 -0.17716 79 2PY 0.20621 -0.20713 0.06037 0.18922 -0.08325 80 2PZ 0.00638 -0.00991 -0.01991 -0.01458 0.00182 81 3S -3.00322 1.35361 -0.15963 -0.73295 1.78495 82 3PX 0.05532 -0.58153 1.00602 1.43744 0.16965 83 3PY 1.22203 -0.56790 0.00216 0.05618 -0.85183 84 3PZ 0.16853 -0.05258 -0.07948 -0.22494 -0.09897 85 4XX -0.21550 0.68328 0.29595 -0.13895 0.62305 86 4YY -0.23380 -0.34947 -0.40733 -0.04528 -0.50559 87 4ZZ 0.39461 -0.41677 -0.00542 0.09942 -0.22900 88 4XY -0.03778 0.42061 -0.68218 -0.68649 -0.05480 89 4XZ -0.00402 0.05498 -0.10085 -0.02778 -0.13912 90 4YZ -0.10736 -0.00880 -0.01523 0.08055 -0.01783 91 7 H 1S -0.09961 -0.06193 -0.18081 0.00714 -0.29052 92 2S 0.38780 -0.07429 0.10627 0.01243 -0.09940 93 8 H 1S 0.09954 -0.06205 -0.18075 -0.00717 0.29050 94 2S -0.38766 -0.07416 0.10637 -0.01243 0.09936 95 9 H 1S -0.15185 0.16006 0.21723 -0.04081 -0.22392 96 2S 0.31250 0.03314 -0.09614 -0.00755 -0.03998 97 10 H 1S 0.15193 0.16002 0.21715 0.04083 0.22391 98 2S -0.31251 0.03317 -0.09603 0.00749 0.03996 99 11 H 1S -0.07828 -0.01109 -0.00520 0.03294 0.01147 100 2S 0.03993 0.05803 -0.00895 -0.00764 0.02597 101 12 H 1S -0.10645 -0.08064 -0.07921 0.01896 -0.03151 102 2S -0.03541 0.00372 -0.01536 -0.02215 0.12842 103 13 H 1S 0.10639 -0.08068 -0.07928 -0.01901 0.03166 104 2S 0.03529 0.00366 -0.01537 0.02217 -0.12838 105 14 H 1S 0.07824 -0.01092 -0.00523 -0.03288 -0.01157 106 2S -0.03982 0.05786 -0.00894 0.00772 -0.02603 101 102 103 104 105 V V V V V Eigenvalues -- 4.09493 4.16571 4.17130 4.36371 4.39080 1 1 C 1S -0.26887 -0.14313 0.19158 0.08669 0.24374 2 2S 1.78604 0.94922 -1.03696 -0.44416 -1.42723 3 2PX 0.01785 0.10179 0.15706 0.15359 0.11857 4 2PY -0.03940 0.14699 0.06934 0.10583 -0.06552 5 2PZ -0.00564 0.00246 -0.00431 -0.00543 -0.02454 6 3S 0.60042 0.35579 -0.90361 -0.74487 -1.74728 7 3PX -0.03707 -0.03827 -0.24626 -0.23517 -0.34915 8 3PY 0.01693 -0.14291 -0.04451 -0.03060 0.16205 9 3PZ 0.00814 0.00065 0.03346 0.02573 0.04599 10 4XX -1.07706 -0.44967 0.82065 0.45228 1.00405 11 4YY -0.95439 -0.63106 0.65035 0.35935 1.15903 12 4ZZ -1.03964 -0.56771 0.73457 0.30125 0.90384 13 4XY 0.00674 0.05385 0.07795 0.12364 0.10715 14 4XZ 0.00892 0.00121 -0.00383 -0.01386 0.00876 15 4YZ 0.01473 -0.01807 -0.01868 -0.00941 0.02276 16 2 C 1S -0.26884 0.14362 0.19128 0.08623 -0.24390 17 2S 1.78585 -0.95201 -1.03511 -0.44142 1.42796 18 2PX 0.01783 -0.10135 0.15724 0.15334 -0.11891 19 2PY 0.03942 0.14687 -0.06974 -0.10606 -0.06527 20 2PZ 0.00564 0.00249 0.00425 0.00530 -0.02451 21 3S 0.60002 -0.35790 -0.90217 -0.74177 1.74886 22 3PX -0.03725 0.03773 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-1.00078 0.17365 43 4XY -0.02986 -0.02943 0.16091 0.00754 -0.14301 44 4XZ 0.00873 0.00428 0.01762 -0.02204 -0.01277 45 4YZ 0.00426 0.00616 0.02700 -0.01577 0.00514 46 4 C 1S -0.10919 0.10146 -0.26811 0.21135 0.25139 47 2S 0.65499 -0.47796 1.46626 -1.14619 -1.35176 48 2PX -0.04869 0.05338 0.01449 -0.09649 -0.02192 49 2PY 0.00698 0.06342 0.02075 -0.03418 0.06115 50 2PZ -0.00103 0.02263 -0.00847 -0.00723 -0.01440 51 3S 0.37496 -0.49017 1.04415 -1.31645 -1.70329 52 3PX 0.07376 -0.07363 0.01529 0.23968 0.01007 53 3PY -0.07791 -0.08866 -0.09976 0.06721 -0.11141 54 3PZ -0.06351 -0.06800 0.03011 -0.05083 0.00407 55 4XX -0.37979 0.24088 -0.99038 0.92888 0.90987 56 4YY -0.36662 0.38464 -0.88918 0.76301 1.07940 57 4ZZ -0.42384 0.38940 -1.04314 0.78042 0.93566 58 4XY 0.04469 -0.08138 0.02246 0.11031 0.00118 59 4XZ 0.01355 -0.02402 0.01695 0.03967 -0.00476 60 4YZ -0.00639 -0.02843 -0.02390 0.06211 -0.05252 61 5 C 1S -0.10924 -0.10199 -0.26791 0.21089 -0.25177 62 2S 0.65521 0.48079 1.46563 -1.14355 1.35378 63 2PX -0.04871 -0.05333 0.01458 -0.09642 0.02211 64 2PY -0.00693 0.06339 -0.02091 0.03434 0.06108 65 2PZ 0.00101 0.02264 0.00839 0.00715 -0.01443 66 3S 0.37546 0.49232 1.04248 -1.31356 1.70596 67 3PX 0.07362 0.07365 0.01558 0.23962 -0.01061 68 3PY 0.07785 -0.08846 0.10022 -0.06737 -0.11120 69 3PZ 0.06358 -0.06814 -0.02987 0.05085 0.00412 70 4XX -0.37994 -0.24287 -0.99004 0.92703 -0.91152 71 4YY -0.36680 -0.38629 -0.88850 0.76107 -1.08079 72 4ZZ -0.42403 -0.39146 -1.04248 0.77867 -0.93708 73 4XY -0.04471 -0.08154 -0.02220 -0.11046 0.00125 74 4XZ -0.01352 -0.02398 -0.01686 -0.03958 -0.00464 75 4YZ -0.00637 0.02837 -0.02393 0.06218 0.05237 76 6 C 1S -0.16093 -0.29568 -0.13813 -0.26723 -0.05282 77 2S 1.13937 1.82711 0.77905 1.55325 0.20304 78 2PX -0.08438 -0.01617 0.17218 0.03307 0.17190 79 2PY -0.06922 0.04824 0.06413 0.14183 0.07174 80 2PZ -0.00120 0.00951 -0.00284 0.01208 -0.01321 81 3S 0.21845 0.92656 0.64561 1.75768 0.49490 82 3PX -0.00098 -0.00734 -0.23905 0.07629 -0.29183 83 3PY 0.06482 -0.08811 -0.13451 -0.38694 -0.17243 84 3PZ -0.01153 -0.00374 -0.01989 -0.05649 0.02459 85 4XX -0.56062 -1.14404 -0.54736 -1.27953 -0.25964 86 4YY -0.63436 -1.14127 -0.56359 -1.03628 -0.20517 87 4ZZ -0.62126 -1.14624 -0.50394 -1.00096 -0.17171 88 4XY 0.02979 -0.02979 -0.16088 -0.00764 -0.14297 89 4XZ -0.00876 0.00425 -0.01753 0.02202 -0.01267 90 4YZ 0.00424 -0.00608 0.02707 -0.01573 -0.00507 91 7 H 1S 0.12416 0.05401 -0.07387 -0.03074 -0.07092 92 2S -0.23412 -0.08875 0.08403 0.04335 0.13597 93 8 H 1S 0.12413 -0.05420 -0.07372 -0.03061 0.07097 94 2S -0.23414 0.08904 0.08399 0.04309 -0.13595 95 9 H 1S 0.08172 -0.12132 0.07281 0.07889 -0.02876 96 2S -0.14568 0.20292 -0.08914 -0.14045 0.00950 97 10 H 1S 0.08175 0.12145 0.07255 0.07892 0.02859 98 2S -0.14582 -0.20309 -0.08865 -0.14041 -0.00928 99 11 H 1S 0.06052 0.02631 0.09171 -0.00659 0.01738 100 2S -0.11492 -0.19291 -0.31330 0.20033 -0.29531 101 12 H 1S 0.02632 0.02702 0.07564 -0.03948 0.02454 102 2S -0.16209 -0.09980 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-0.00082 0.21754 94 2S -0.00082 -0.00411 0.11602 0.16617 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00091 0.21683 96 2S 0.00000 -0.00016 -0.00102 -0.00563 0.11415 97 10 H 1S -0.00001 -0.00091 0.00000 0.00000 0.00000 98 2S -0.00102 -0.00563 0.00000 -0.00016 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00076 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00017 0.00015 96 97 98 99 100 96 2S 0.15950 97 10 H 1S 0.00000 0.21683 98 2S 0.00001 0.11416 0.15950 99 11 H 1S 0.00000 0.00000 0.00017 0.21301 100 2S -0.00005 0.00015 0.00192 0.11494 0.16679 101 12 H 1S 0.00000 -0.00001 -0.00065 -0.00043 -0.00758 102 2S -0.00015 -0.00076 -0.00271 -0.00719 -0.02267 103 13 H 1S -0.00065 0.00000 0.00000 -0.00003 -0.00153 104 2S -0.00272 0.00000 -0.00015 -0.00122 -0.00631 105 14 H 1S 0.00017 0.00000 0.00000 0.00000 0.00046 106 2S 0.00192 0.00000 -0.00005 0.00046 0.00548 101 102 103 104 105 101 12 H 1S 0.21418 102 2S 0.11420 0.15840 103 13 H 1S 0.00000 0.00012 0.21418 104 2S 0.00012 0.00106 0.11420 0.15839 105 14 H 1S -0.00003 -0.00122 -0.00043 -0.00719 0.21301 106 2S -0.00154 -0.00632 -0.00758 -0.02267 0.11495 106 106 2S 0.16680 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70838 3 2PX 0.76080 4 2PY 0.73433 5 2PZ 0.57778 6 3S 0.50171 7 3PX 0.19965 8 3PY 0.19938 9 3PZ 0.43311 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01178 14 4XZ 0.00373 15 4YZ 0.00530 16 2 C 1S 1.99184 17 2S 0.70837 18 2PX 0.76078 19 2PY 0.73434 20 2PZ 0.57778 21 3S 0.50171 22 3PX 0.19971 23 3PY 0.19935 24 3PZ 0.43310 25 4XX 0.01117 26 4YY 0.00135 27 4ZZ -0.02373 28 4XY 0.01177 29 4XZ 0.00373 30 4YZ 0.00530 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74658 34 2PY 0.73951 35 2PZ 0.56641 36 3S 0.52844 37 3PX 0.17775 38 3PY 0.23346 39 3PZ 0.41765 40 4XX 0.00061 41 4YY 0.01391 42 4ZZ -0.02388 43 4XY 0.00955 44 4XZ 0.00669 45 4YZ 0.00183 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70646 49 2PY 0.69338 50 2PZ 0.70840 51 3S 0.59897 52 3PX 0.30007 53 3PY 0.25675 54 3PZ 0.33749 55 4XX 0.00061 56 4YY -0.00258 57 4ZZ 0.00641 58 4XY 0.00980 59 4XZ 0.00712 60 4YZ 0.00529 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70645 64 2PY 0.69337 65 2PZ 0.70843 66 3S 0.59895 67 3PX 0.30012 68 3PY 0.25671 69 3PZ 0.33747 70 4XX 0.00061 71 4YY -0.00258 72 4ZZ 0.00641 73 4XY 0.00980 74 4XZ 0.00713 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70820 78 2PX 0.74660 79 2PY 0.73950 80 2PZ 0.56639 81 3S 0.52845 82 3PX 0.17777 83 3PY 0.23343 84 3PZ 0.41768 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00956 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53372 92 2S 0.34368 93 8 H 1S 0.53371 94 2S 0.34368 95 9 H 1S 0.53325 96 2S 0.34185 97 10 H 1S 0.53326 98 2S 0.34184 99 11 H 1S 0.52384 100 2S 0.32856 101 12 H 1S 0.52697 102 2S 0.33316 103 13 H 1S 0.52698 104 2S 0.33317 105 14 H 1S 0.52382 106 2S 0.32857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825938 0.429181 -0.031670 -0.028915 -0.030641 0.670249 2 C 0.429181 4.825999 0.670227 -0.030646 -0.028931 -0.031656 3 C -0.031670 0.670227 4.922842 0.372531 -0.028671 -0.037675 4 C -0.028915 -0.030646 0.372531 5.040138 0.362533 -0.028678 5 C -0.030641 -0.028931 -0.028671 0.362533 5.040189 0.372509 6 C 0.670249 -0.031656 -0.037675 -0.028678 0.372509 4.922837 7 H 0.361993 -0.049162 0.006190 -0.000089 0.006349 -0.049851 8 H -0.049160 0.361991 -0.049845 0.006349 -0.000089 0.006189 9 H 0.005227 -0.035666 0.361655 -0.055434 0.004288 0.000227 10 H -0.035667 0.005227 0.000228 0.004288 -0.055435 0.361652 11 H -0.006246 0.003188 0.001170 -0.035399 0.360130 -0.041565 12 H 0.002297 0.000788 0.003501 -0.032534 0.365530 -0.030328 13 H 0.000788 0.002304 -0.030317 0.365519 -0.032526 0.003500 14 H 0.003192 -0.006264 -0.041590 0.360162 -0.035420 0.001171 7 8 9 10 11 12 1 C 0.361993 -0.049160 0.005227 -0.035667 -0.006246 0.002297 2 C -0.049162 0.361991 -0.035666 0.005227 0.003188 0.000788 3 C 0.006190 -0.049845 0.361655 0.000228 0.001170 0.003501 4 C -0.000089 0.006349 -0.055434 0.004288 -0.035399 -0.032534 5 C 0.006349 -0.000089 0.004288 -0.055435 0.360130 0.365530 6 C -0.049851 0.006189 0.000227 0.361652 -0.041565 -0.030328 7 H 0.615762 -0.005759 -0.000167 -0.007566 -0.000180 -0.000145 8 H -0.005759 0.615756 -0.007566 -0.000167 0.000013 0.000009 9 H -0.000167 -0.007566 0.604636 0.000012 -0.000052 -0.000150 10 H -0.007566 -0.000167 0.000012 0.604639 0.002231 -0.004139 11 H -0.000180 0.000013 -0.000052 0.002231 0.609684 -0.037879 12 H -0.000145 0.000009 -0.000150 -0.004139 -0.037879 0.600990 13 H 0.000009 -0.000145 -0.004144 -0.000150 -0.009096 0.001297 14 H 0.000013 -0.000180 0.002234 -0.000052 0.006399 -0.009106 13 14 1 C 0.000788 0.003192 2 C 0.002304 -0.006264 3 C -0.030317 -0.041590 4 C 0.365519 0.360162 5 C -0.032526 -0.035420 6 C 0.003500 0.001171 7 H 0.000009 0.000013 8 H -0.000145 -0.000180 9 H -0.004144 0.002234 10 H -0.000150 -0.000052 11 H -0.009096 0.006399 12 H 0.001297 -0.009106 13 H 0.600981 -0.037871 14 H -0.037871 0.609706 Mulliken charges: 1 1 C -0.116565 2 C -0.116578 3 C -0.118575 4 C -0.299825 5 C -0.299815 6 C -0.118579 7 H 0.122603 8 H 0.122604 9 H 0.124900 10 H 0.124901 11 H 0.147604 12 H 0.139868 13 H 0.139851 14 H 0.147607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006038 2 C 0.006025 3 C 0.006325 4 C -0.012367 5 C -0.012344 6 C 0.006322 Electronic spatial extent (au): = 510.8912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.0001 Z= -0.0001 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1728 YY= -34.7565 ZZ= -38.5361 XY= -0.0002 XZ= -0.0002 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6489 YY= 1.0653 ZZ= -2.7143 XY= -0.0002 XZ= -0.0002 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6528 YYY= 0.0006 ZZZ= 0.0007 XYY= 0.6970 XXY= 0.0019 XXZ= 0.0000 XZZ= 2.9718 YZZ= -0.0008 YYZ= -0.0032 XYZ= -0.4087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9540 YYYY= -298.6257 ZZZZ= -58.1560 XXXY= -0.0028 XXXZ= -0.0007 YYYX= 0.0016 YYYZ= 3.7709 ZZZX= -0.0006 ZZZY= -1.5738 XXYY= -104.0323 XXZZ= -65.0906 YYZZ= -66.6050 XXYZ= 2.9574 YYXZ= -0.0009 ZZXY= 0.0004 N-N= 2.183753254132D+02 E-N=-9.765353585116D+02 KE= 2.310712959983D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186314 15.882195 2 O -10.186114 15.887969 3 O -10.180666 15.878555 4 O -10.180659 15.878806 5 O -10.178187 15.878755 6 O -10.177867 15.886297 7 O -0.830330 1.424499 8 O -0.735722 1.479405 9 O -0.735373 1.570453 10 O -0.612209 1.435751 11 O -0.584465 1.399988 12 O -0.500039 0.935359 13 O -0.478335 1.209561 14 O -0.440844 1.000978 15 O -0.418721 1.378070 16 O -0.408698 1.207518 17 O -0.383878 1.203013 18 O -0.363572 1.065302 19 O -0.329076 1.375272 20 O -0.311839 1.341000 21 O -0.300706 1.026251 22 O -0.203253 1.190650 23 V -0.017219 1.267655 24 V 0.088376 1.113599 25 V 0.097561 1.113769 26 V 0.134117 0.915283 27 V 0.137009 1.050503 28 V 0.149966 1.000542 29 V 0.168557 1.266025 30 V 0.174852 1.226422 31 V 0.194431 1.177211 32 V 0.216013 1.086265 33 V 0.236959 1.438336 34 V 0.262680 1.660698 35 V 0.266431 1.448125 36 V 0.347023 1.431910 37 V 0.425226 1.886552 38 V 0.487088 1.512801 39 V 0.501613 1.713151 40 V 0.528901 1.953574 41 V 0.547221 1.768958 42 V 0.584234 2.162192 43 V 0.588203 1.974677 44 V 0.608535 2.151795 45 V 0.610813 2.059643 46 V 0.637009 2.108586 47 V 0.648293 2.478195 48 V 0.656106 2.009219 49 V 0.660844 2.312481 50 V 0.716910 2.239102 51 V 0.732902 2.198516 52 V 0.767227 2.558015 53 V 0.832924 2.604729 54 V 0.852454 2.738861 55 V 0.856922 2.494104 56 V 0.867463 2.719550 57 V 0.876743 2.633535 58 V 0.907081 2.702756 59 V 0.910165 2.464783 60 V 0.938462 2.609148 61 V 0.944783 2.675880 62 V 0.968012 2.497515 63 V 1.046944 2.081277 64 V 1.061010 2.261295 65 V 1.076324 2.200195 66 V 1.168280 2.278642 67 V 1.235513 2.286503 68 V 1.347806 2.475571 69 V 1.365527 2.406462 70 V 1.411439 2.460092 71 V 1.495049 2.629073 72 V 1.515413 2.709068 73 V 1.583272 2.714519 74 V 1.620672 2.786880 75 V 1.724158 3.066727 76 V 1.752627 2.802865 77 V 1.851452 3.071477 78 V 1.872386 3.152841 79 V 1.875347 3.142574 80 V 1.932618 3.326763 81 V 1.962208 3.505064 82 V 2.009110 3.468276 83 V 2.042872 3.295409 84 V 2.063963 3.407130 85 V 2.166115 3.491676 86 V 2.196653 3.570101 87 V 2.218106 3.541134 88 V 2.239650 3.489106 89 V 2.338426 3.661916 90 V 2.361755 3.714707 91 V 2.394859 3.749302 92 V 2.512841 3.905922 93 V 2.540014 4.147517 94 V 2.567603 3.887444 95 V 2.618639 4.105436 96 V 2.678665 4.283582 97 V 2.691495 4.611976 98 V 2.749293 4.433986 99 V 2.960319 4.843843 100 V 3.200462 4.950037 101 V 4.094929 10.158868 102 V 4.165707 10.207399 103 V 4.171301 10.224799 104 V 4.363705 10.191280 105 V 4.390799 10.252999 106 V 4.620301 10.358440 Total kinetic energy from orbitals= 2.310712959983D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088564 -0.000070394 0.001534956 2 6 0.001076837 0.000056413 -0.001538188 3 6 -0.001477568 -0.004588853 -0.003890375 4 6 0.008398267 -0.000069408 0.004659932 5 6 0.008381305 0.000081469 -0.004613247 6 6 -0.001461071 0.004575935 0.003879116 7 1 0.001292618 0.003306065 -0.000439052 8 1 0.001300233 -0.003298509 0.000431664 9 1 -0.004408993 -0.001360251 0.000337392 10 1 -0.004405461 0.001368817 -0.000321684 11 1 -0.000447442 -0.000082060 0.005027646 12 1 -0.004444496 -0.002300221 -0.004572743 13 1 -0.004452340 0.002304503 0.004565946 14 1 -0.000440452 0.000076494 -0.005061363 ------------------------------------------------------------------- Cartesian Forces: Max 0.008398267 RMS 0.003376864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006618875 RMS 0.002402111 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03851 0.05424 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21197 0.21999 0.27768 0.31021 0.31649 Eigenvalues --- 0.32381 0.32387 0.32889 0.32889 0.35138 Eigenvalues --- 0.35140 0.35179 0.35180 0.35488 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.16916582D-03 EMin= 5.33649627D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480314 RMS(Int)= 0.00052453 Iteration 2 RMS(Cart)= 0.00054447 RMS(Int)= 0.00025752 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76788 0.00396 0.00000 0.01208 0.01216 2.78004 R2 2.53654 -0.00177 0.00000 -0.00273 -0.00266 2.53388 R3 2.05448 0.00026 0.00000 0.00072 0.00072 2.05520 R4 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R5 2.05451 0.00024 0.00000 0.00069 0.00069 2.05520 R6 2.83801 0.00595 0.00000 0.01765 0.01764 2.85565 R7 2.05385 0.00118 0.00000 0.00334 0.00334 2.05720 R8 2.91131 0.00332 0.00000 0.01026 0.01008 2.92139 R9 2.09247 -0.00662 0.00000 -0.01999 -0.01999 2.07248 R10 2.10152 -0.00500 0.00000 -0.01535 -0.01535 2.08617 R11 2.83808 0.00593 0.00000 0.01758 0.01757 2.85565 R12 2.10141 -0.00497 0.00000 -0.01525 -0.01525 2.08616 R13 2.09248 -0.00662 0.00000 -0.01998 -0.01998 2.07249 R14 2.05383 0.00119 0.00000 0.00337 0.00337 2.05720 A1 2.10499 0.00167 0.00000 0.00535 0.00523 2.11022 A2 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A3 2.13633 -0.00443 0.00000 -0.02483 -0.02496 2.11137 A4 2.10502 0.00166 0.00000 0.00533 0.00521 2.11023 A5 2.04186 0.00276 0.00000 0.01954 0.01940 2.06125 A6 2.13631 -0.00443 0.00000 -0.02480 -0.02493 2.11137 A7 2.12760 -0.00197 0.00000 -0.01435 -0.01464 2.11296 A8 2.13631 -0.00352 0.00000 -0.02115 -0.02130 2.11501 A9 2.01884 0.00547 0.00000 0.03441 0.03417 2.05301 A10 1.97860 0.00002 0.00000 -0.00628 -0.00681 1.97179 A11 1.92589 -0.00071 0.00000 -0.00314 -0.00313 1.92275 A12 1.88445 0.00056 0.00000 0.00742 0.00777 1.89222 A13 1.90974 0.00067 0.00000 0.00585 0.00615 1.91589 A14 1.91213 0.00014 0.00000 0.00595 0.00593 1.91807 A15 1.84833 -0.00073 0.00000 -0.01001 -0.01008 1.83825 A16 1.97857 0.00001 0.00000 -0.00629 -0.00682 1.97175 A17 1.91236 0.00014 0.00000 0.00587 0.00586 1.91822 A18 1.90963 0.00066 0.00000 0.00589 0.00619 1.91582 A19 1.88461 0.00055 0.00000 0.00733 0.00767 1.89228 A20 1.92569 -0.00070 0.00000 -0.00304 -0.00304 1.92266 A21 1.84828 -0.00073 0.00000 -0.00997 -0.01004 1.83824 A22 2.12767 -0.00197 0.00000 -0.01437 -0.01466 2.11302 A23 2.13629 -0.00352 0.00000 -0.02114 -0.02129 2.11500 A24 2.01878 0.00546 0.00000 0.03441 0.03417 2.05295 D1 0.18601 0.00065 0.00000 0.02410 0.02436 0.21037 D2 -2.95299 -0.00002 0.00000 -0.00549 -0.00552 -2.95851 D3 -2.95333 -0.00002 0.00000 -0.00540 -0.00542 -2.95875 D4 0.19086 -0.00069 0.00000 -0.03499 -0.03531 0.15555 D5 0.02699 -0.00014 0.00000 -0.00073 -0.00085 0.02613 D6 3.13529 -0.00080 0.00000 -0.04146 -0.04070 3.09458 D7 -3.11699 0.00058 0.00000 0.03046 0.02985 -3.08713 D8 -0.00869 -0.00008 0.00000 -0.01027 -0.01000 -0.01868 D9 0.02772 -0.00014 0.00000 -0.00114 -0.00126 0.02646 D10 3.13604 -0.00080 0.00000 -0.04178 -0.04103 3.09501 D11 -3.11661 0.00057 0.00000 0.03016 0.02955 -3.08705 D12 -0.00829 -0.00009 0.00000 -0.01048 -0.01021 -0.01850 D13 -0.40924 -0.00057 0.00000 -0.03957 -0.03951 -0.44875 D14 -2.55820 -0.00092 0.00000 -0.04029 -0.04027 -2.59847 D15 1.71249 0.00001 0.00000 -0.03085 -0.03093 1.68156 D16 2.76352 0.00020 0.00000 -0.00056 -0.00015 2.76337 D17 0.61456 -0.00015 0.00000 -0.00128 -0.00091 0.61365 D18 -1.39794 0.00078 0.00000 0.00815 0.00843 -1.38951 D19 0.57007 0.00121 0.00000 0.06003 0.06031 0.63038 D20 -1.53643 0.00039 0.00000 0.05069 0.05090 -1.48552 D21 2.72754 0.00081 0.00000 0.05604 0.05616 2.78370 D22 2.72790 0.00080 0.00000 0.05588 0.05600 2.78390 D23 0.62140 -0.00002 0.00000 0.04654 0.04660 0.66800 D24 -1.39782 0.00040 0.00000 0.05189 0.05186 -1.34596 D25 -1.53607 0.00038 0.00000 0.05050 0.05072 -1.48535 D26 2.64061 -0.00044 0.00000 0.04116 0.04132 2.68193 D27 0.62140 -0.00002 0.00000 0.04651 0.04657 0.66797 D28 -0.40852 -0.00058 0.00000 -0.03996 -0.03990 -0.44843 D29 2.76425 0.00019 0.00000 -0.00088 -0.00047 2.76379 D30 1.71359 0.00000 0.00000 -0.03141 -0.03149 1.68210 D31 -1.39682 0.00077 0.00000 0.00767 0.00795 -1.38887 D32 -2.55717 -0.00093 0.00000 -0.04080 -0.04079 -2.59796 D33 0.61561 -0.00016 0.00000 -0.00172 -0.00135 0.61426 Item Value Threshold Converged? Maximum Force 0.006619 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089570 0.001800 NO RMS Displacement 0.024937 0.001200 NO Predicted change in Energy=-1.135378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260746 0.729290 0.098680 2 6 0 -1.261187 -0.728546 -0.098666 3 6 0 -0.117281 -1.427598 -0.071423 4 6 0 1.205635 -0.748027 0.196218 5 6 0 1.206146 0.747306 -0.196070 6 6 0 -0.116424 1.427658 0.071304 7 1 0 -2.217056 1.227241 0.241207 8 1 0 -2.217794 -1.225896 -0.241308 9 1 0 -0.116466 -2.511376 -0.174005 10 1 0 -0.114987 2.511475 0.173490 11 1 0 1.442851 0.854334 -1.269017 12 1 0 2.013244 1.269104 0.332234 13 1 0 2.012624 -1.270351 -0.331714 14 1 0 1.441881 -0.855023 1.269275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471133 0.000000 3 C 2.447165 1.340872 0.000000 4 C 2.876633 2.484462 1.511144 0.000000 5 C 2.484504 2.876693 2.548962 1.545933 0.000000 6 C 1.340873 2.447159 2.858821 2.548931 1.511145 7 H 1.087565 2.203248 3.399259 3.952028 3.484231 8 H 2.203244 1.087566 2.117002 3.484201 3.952080 9 H 3.447558 2.120034 1.088622 2.234820 3.516930 10 H 2.120034 3.447547 3.946680 3.516946 2.234784 11 H 3.032436 3.344705 3.012550 2.184204 1.103947 12 H 3.326403 3.859816 3.460387 2.177050 1.096715 13 H 3.859891 3.326516 2.151506 1.096707 2.177096 14 H 3.344329 3.032134 2.134549 1.103952 2.184093 6 7 8 9 10 6 C 0.000000 7 H 2.117000 0.000000 8 H 3.399239 2.500140 0.000000 9 H 3.946665 4.308380 2.464258 0.000000 10 H 1.088624 2.464252 4.308340 5.034857 0.000000 11 H 2.134595 3.976777 4.334035 3.867625 2.693288 12 H 2.151444 4.231487 4.945266 4.368521 2.469423 13 H 3.460423 4.945342 4.231618 2.469421 4.368543 14 H 3.012322 4.333655 3.976510 2.693513 3.867543 11 12 13 14 11 H 0.000000 12 H 1.749681 0.000000 13 H 2.391122 2.624816 0.000000 14 H 3.060200 2.390902 1.749689 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264533 0.730683 0.092404 2 6 0 -1.265634 -0.728807 -0.092314 3 6 0 -0.122039 -1.428109 -0.059066 4 6 0 1.201192 -0.746837 0.202629 5 6 0 1.202354 0.745042 -0.202590 6 6 0 -0.119900 1.428275 0.058937 7 1 0 -2.220614 1.230276 0.230653 8 1 0 -2.222469 -1.226945 -0.230607 9 1 0 -0.121713 -2.512735 -0.152262 10 1 0 -0.117974 2.512935 0.151736 11 1 0 1.439060 0.842672 -1.276432 12 1 0 2.009708 1.271034 0.321144 13 1 0 2.007925 -1.274073 -0.320794 14 1 0 1.437438 -0.844645 1.276562 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298121 5.0254878 2.6431781 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1147426547 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_cyclohexadiene_optmin_B3LYP_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 -0.000011 0.000223 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418609715 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001303573 -0.002743165 -0.001190936 2 6 -0.001303603 0.002741871 0.001187562 3 6 0.001764959 -0.000963223 -0.000034815 4 6 0.000711409 0.000840934 0.000516511 5 6 0.000709926 -0.000836608 -0.000503345 6 6 0.001766521 0.000966534 0.000026504 7 1 0.000189508 0.000494330 0.000201971 8 1 0.000189300 -0.000493858 -0.000203006 9 1 -0.000940001 0.000383385 -0.000526591 10 1 -0.000941371 -0.000383527 0.000535803 11 1 -0.000788997 -0.000562252 0.000212839 12 1 0.000365979 -0.000383823 0.000021898 13 1 0.000365380 0.000382179 -0.000027395 14 1 -0.000785436 0.000557224 -0.000217000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743165 RMS 0.000952413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057416 RMS 0.000496428 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5754D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09751 0.12182 Eigenvalues --- 0.13964 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28133 0.30904 0.31011 Eigenvalues --- 0.32240 0.32384 0.32889 0.33075 0.35137 Eigenvalues --- 0.35140 0.35180 0.35196 0.37441 0.53756 Eigenvalues --- 0.56295 RFO step: Lambda=-2.36872594D-04 EMin= 5.05258396D-03 Quartic linear search produced a step of 0.10524. Iteration 1 RMS(Cart)= 0.02035980 RMS(Int)= 0.00023719 Iteration 2 RMS(Cart)= 0.00026466 RMS(Int)= 0.00007437 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78004 -0.00206 0.00128 -0.00560 -0.00426 2.77578 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R6 2.85565 0.00044 0.00186 0.00086 0.00269 2.85834 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00073 2.05646 R8 2.92139 -0.00140 0.00106 -0.00654 -0.00557 2.91582 R9 2.07248 0.00010 -0.00210 0.00061 -0.00150 2.07098 R10 2.08617 -0.00043 -0.00162 -0.00126 -0.00288 2.08329 R11 2.85565 0.00044 0.00185 0.00085 0.00268 2.85833 R12 2.08616 -0.00043 -0.00160 -0.00126 -0.00286 2.08330 R13 2.07249 0.00010 -0.00210 0.00060 -0.00150 2.07099 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00073 2.05647 A1 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10941 A2 2.06126 0.00059 0.00204 0.00426 0.00630 2.06756 A3 2.11137 -0.00052 -0.00263 -0.00274 -0.00536 2.10601 A4 2.11023 -0.00006 0.00055 -0.00130 -0.00082 2.10941 A5 2.06125 0.00059 0.00204 0.00425 0.00630 2.06755 A6 2.11137 -0.00052 -0.00262 -0.00273 -0.00536 2.10602 A7 2.11296 0.00010 -0.00154 -0.00216 -0.00386 2.10910 A8 2.11501 -0.00108 -0.00224 -0.00564 -0.00783 2.10718 A9 2.05301 0.00099 0.00360 0.00777 0.01140 2.06440 A10 1.97179 -0.00007 -0.00072 -0.00597 -0.00698 1.96481 A11 1.92275 0.00034 -0.00033 0.00653 0.00627 1.92902 A12 1.89222 0.00000 0.00082 -0.00155 -0.00066 1.89156 A13 1.91589 -0.00041 0.00065 -0.00199 -0.00121 1.91467 A14 1.91807 -0.00011 0.00062 -0.00207 -0.00142 1.91665 A15 1.83825 0.00028 -0.00106 0.00588 0.00478 1.84303 A16 1.97175 -0.00007 -0.00072 -0.00596 -0.00697 1.96478 A17 1.91822 -0.00011 0.00062 -0.00214 -0.00150 1.91672 A18 1.91582 -0.00042 0.00065 -0.00196 -0.00118 1.91464 A19 1.89228 0.00000 0.00081 -0.00160 -0.00071 1.89157 A20 1.92266 0.00034 -0.00032 0.00659 0.00635 1.92901 A21 1.83824 0.00028 -0.00106 0.00589 0.00479 1.84303 A22 2.11302 0.00009 -0.00154 -0.00219 -0.00389 2.10913 A23 2.11500 -0.00108 -0.00224 -0.00564 -0.00783 2.10717 A24 2.05295 0.00099 0.00360 0.00780 0.01143 2.06438 D1 0.21037 -0.00020 0.00256 -0.00021 0.00236 0.21273 D2 -2.95851 -0.00001 -0.00058 0.00888 0.00830 -2.95021 D3 -2.95875 -0.00001 -0.00057 0.00903 0.00846 -2.95029 D4 0.15555 0.00018 -0.00372 0.01812 0.01440 0.16995 D5 0.02613 0.00010 -0.00009 0.00971 0.00960 0.03573 D6 3.09458 0.00021 -0.00428 0.00960 0.00542 3.10000 D7 -3.08713 -0.00011 0.00314 0.00010 0.00318 -3.08396 D8 -0.01868 0.00000 -0.00105 -0.00001 -0.00100 -0.01968 D9 0.02646 0.00010 -0.00013 0.00955 0.00939 0.03585 D10 3.09501 0.00021 -0.00432 0.00935 0.00514 3.10015 D11 -3.08705 -0.00011 0.00311 0.00008 0.00313 -3.08393 D12 -0.01850 -0.00001 -0.00107 -0.00012 -0.00112 -0.01962 D13 -0.44875 -0.00023 -0.00416 -0.02724 -0.03138 -0.48013 D14 -2.59847 0.00010 -0.00424 -0.02526 -0.02946 -2.62793 D15 1.68156 -0.00042 -0.00326 -0.03491 -0.03819 1.64337 D16 2.76337 -0.00026 -0.00002 -0.02652 -0.02647 2.73690 D17 0.61365 0.00008 -0.00010 -0.02454 -0.02455 0.58910 D18 -1.38951 -0.00044 0.00089 -0.03419 -0.03328 -1.42279 D19 0.63038 0.00007 0.00635 0.03367 0.04002 0.67040 D20 -1.48552 0.00019 0.00536 0.04130 0.04669 -1.43883 D21 2.78370 0.00015 0.00591 0.03654 0.04244 2.82614 D22 2.78390 0.00014 0.00589 0.03642 0.04230 2.82621 D23 0.66800 0.00027 0.00490 0.04405 0.04897 0.71697 D24 -1.34596 0.00022 0.00546 0.03929 0.04472 -1.30124 D25 -1.48535 0.00019 0.00534 0.04120 0.04657 -1.43878 D26 2.68193 0.00031 0.00435 0.04884 0.05324 2.73517 D27 0.66797 0.00027 0.00490 0.04407 0.04899 0.71696 D28 -0.44843 -0.00024 -0.00420 -0.02741 -0.03158 -0.48001 D29 2.76379 -0.00026 -0.00005 -0.02677 -0.02674 2.73705 D30 1.68210 -0.00042 -0.00331 -0.03519 -0.03853 1.64357 D31 -1.38887 -0.00044 0.00084 -0.03455 -0.03369 -1.42256 D32 -2.59796 0.00010 -0.00429 -0.02552 -0.02978 -2.62774 D33 0.61426 0.00008 -0.00014 -0.02488 -0.02494 0.58932 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066968 0.001800 NO RMS Displacement 0.020404 0.001200 NO Predicted change in Energy=-1.315741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257708 0.727403 0.104049 2 6 0 -1.258138 -0.726643 -0.104168 3 6 0 -0.112847 -1.425757 -0.080644 4 6 0 1.206273 -0.743676 0.206668 5 6 0 1.206767 0.742969 -0.206487 6 6 0 -0.111996 1.425828 0.080594 7 1 0 -2.210381 1.229357 0.257808 8 1 0 -2.211099 -1.228006 -0.258063 9 1 0 -0.119291 -2.507746 -0.196872 10 1 0 -0.117813 2.507839 0.196686 11 1 0 1.416230 0.831067 -1.285247 12 1 0 2.027850 1.266008 0.296796 13 1 0 2.027155 -1.267235 -0.296392 14 1 0 1.415435 -0.831817 1.285479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468879 0.000000 3 C 2.445591 1.342015 0.000000 4 C 2.871552 2.483995 1.512567 0.000000 5 C 2.484012 2.871583 2.541769 1.542988 0.000000 6 C 1.342015 2.445591 2.856140 2.541747 1.512563 7 H 1.087743 2.205387 3.400563 3.945757 3.482678 8 H 2.205381 1.087742 2.115005 3.482669 3.945784 9 H 3.442781 2.116104 1.088233 2.243192 3.510794 10 H 2.116104 3.442780 3.943363 3.510791 2.243173 11 H 3.015101 3.312650 2.980335 2.179382 1.102433 12 H 3.334987 3.863826 3.459862 2.173003 1.095920 13 H 3.863841 3.335018 2.156684 1.095916 2.173026 14 H 3.312498 3.014991 2.134175 1.102429 2.179324 6 7 8 9 10 6 C 0.000000 7 H 2.115000 0.000000 8 H 3.400553 2.510927 0.000000 9 H 3.943355 4.306430 2.452986 0.000000 10 H 1.088236 2.452976 4.306412 5.031003 0.000000 11 H 2.134183 3.961308 4.295626 3.832761 2.713112 12 H 2.156670 4.238568 4.949410 4.369799 2.481135 13 H 3.459867 4.949427 4.238609 2.481129 4.369806 14 H 2.980228 4.295473 3.961216 2.713206 3.832704 11 12 13 14 11 H 0.000000 12 H 1.751032 0.000000 13 H 2.398736 2.601768 0.000000 14 H 3.061668 2.398628 1.751030 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263603 0.728770 0.094820 2 6 0 -1.264161 -0.727820 -0.094788 3 6 0 -0.118924 -1.426667 -0.062405 4 6 0 1.200270 -0.741073 0.216072 5 6 0 1.200853 0.740168 -0.216058 6 6 0 -0.117837 1.426747 0.062358 7 1 0 -2.216225 1.232725 0.242213 8 1 0 -2.217173 -1.231033 -0.242194 9 1 0 -0.125461 -2.510054 -0.164788 10 1 0 -0.123560 2.510154 0.164605 11 1 0 1.410247 0.814448 -1.295870 12 1 0 2.022011 1.269534 0.280440 13 1 0 2.021076 -1.271088 -0.280308 14 1 0 1.409500 -0.815430 1.295907 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415917 5.0269922 2.6531394 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2664304682 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_cyclohexadiene_optmin_B3LYP_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001352 -0.000006 -0.000184 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418799435 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602087 -0.001280465 -0.000246909 2 6 -0.000601746 0.001280999 0.000245739 3 6 0.000971072 -0.000332174 0.000303587 4 6 -0.000490269 0.000198840 -0.000563310 5 6 -0.000489619 -0.000198542 0.000562770 6 6 0.000971218 0.000337348 -0.000303998 7 1 0.000010848 -0.000047524 0.000118470 8 1 0.000010428 0.000046603 -0.000119153 9 1 0.000000210 0.000165051 -0.000297093 10 1 -0.000000730 -0.000166674 0.000299895 11 1 -0.000337356 -0.000339578 -0.000640482 12 1 0.000446760 0.000177484 0.000156181 13 1 0.000447762 -0.000177497 -0.000158240 14 1 -0.000336492 0.000336127 0.000642542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280999 RMS 0.000479871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032181 RMS 0.000246711 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3853D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05908 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15938 0.15951 0.15998 0.16166 0.20718 Eigenvalues --- 0.21135 0.21999 0.28050 0.30999 0.31662 Eigenvalues --- 0.32384 0.32869 0.32889 0.34528 0.35139 Eigenvalues --- 0.35146 0.35180 0.35214 0.37836 0.53721 Eigenvalues --- 0.55690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53727111D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85512 -0.85512 Iteration 1 RMS(Cart)= 0.03184903 RMS(Int)= 0.00055759 Iteration 2 RMS(Cart)= 0.00062988 RMS(Int)= 0.00017904 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00364 -0.00067 -0.00416 2.77162 R2 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R5 2.05553 -0.00001 0.00028 -0.00017 0.00011 2.05565 R6 2.85834 -0.00039 0.00230 -0.00237 -0.00014 2.85820 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R8 2.91582 -0.00049 -0.00476 -0.00040 -0.00533 2.91050 R9 2.07098 0.00049 -0.00128 0.00149 0.00022 2.07120 R10 2.08329 0.00054 -0.00246 0.00295 0.00048 2.08377 R11 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R12 2.08330 0.00054 -0.00245 0.00293 0.00048 2.08378 R13 2.07099 0.00049 -0.00129 0.00149 0.00020 2.07119 R14 2.05647 -0.00013 -0.00063 0.00003 -0.00060 2.05587 A1 2.10941 -0.00005 -0.00069 -0.00101 -0.00189 2.10752 A2 2.06756 0.00000 0.00539 -0.00071 0.00477 2.07233 A3 2.10601 0.00005 -0.00458 0.00159 -0.00291 2.10310 A4 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A5 2.06755 0.00000 0.00539 -0.00070 0.00477 2.07233 A6 2.10602 0.00005 -0.00458 0.00158 -0.00291 2.10311 A7 2.10910 -0.00003 -0.00330 -0.00349 -0.00719 2.10191 A8 2.10718 -0.00003 -0.00670 0.00359 -0.00291 2.10427 A9 2.06440 0.00007 0.00975 0.00012 0.01005 2.07446 A10 1.96481 0.00004 -0.00597 -0.00400 -0.01071 1.95409 A11 1.92902 0.00000 0.00536 0.00086 0.00646 1.93548 A12 1.89156 0.00003 -0.00056 -0.00023 -0.00066 1.89090 A13 1.91467 -0.00007 -0.00104 0.00307 0.00233 1.91700 A14 1.91665 -0.00017 -0.00121 -0.00164 -0.00277 1.91388 A15 1.84303 0.00017 0.00409 0.00227 0.00626 1.84929 A16 1.96478 0.00004 -0.00596 -0.00398 -0.01069 1.95409 A17 1.91672 -0.00017 -0.00128 -0.00167 -0.00287 1.91385 A18 1.91464 -0.00007 -0.00101 0.00309 0.00238 1.91702 A19 1.89157 0.00004 -0.00061 -0.00022 -0.00069 1.89088 A20 1.92901 0.00000 0.00543 0.00085 0.00651 1.93552 A21 1.84303 0.00017 0.00410 0.00227 0.00626 1.84929 A22 2.10913 -0.00003 -0.00333 -0.00351 -0.00723 2.10190 A23 2.10717 -0.00003 -0.00670 0.00359 -0.00290 2.10427 A24 2.06438 0.00007 0.00977 0.00013 0.01009 2.07447 D1 0.21273 0.00007 0.00202 0.02004 0.02198 0.23471 D2 -2.95021 0.00008 0.00710 0.01339 0.02046 -2.92974 D3 -2.95029 0.00008 0.00723 0.01340 0.02060 -2.92969 D4 0.16995 0.00009 0.01232 0.00675 0.01909 0.18904 D5 0.03573 -0.00006 0.00821 -0.00720 0.00099 0.03672 D6 3.10000 0.00002 0.00463 -0.00394 0.00076 3.10076 D7 -3.08396 -0.00007 0.00272 -0.00038 0.00229 -3.08166 D8 -0.01968 0.00002 -0.00086 0.00288 0.00206 -0.01762 D9 0.03585 -0.00006 0.00803 -0.00725 0.00077 0.03661 D10 3.10015 0.00002 0.00439 -0.00396 0.00050 3.10065 D11 -3.08393 -0.00007 0.00267 -0.00042 0.00221 -3.08171 D12 -0.01962 0.00002 -0.00096 0.00287 0.00195 -0.01767 D13 -0.48013 -0.00007 -0.02683 -0.01538 -0.04211 -0.52224 D14 -2.62793 0.00000 -0.02519 -0.01714 -0.04219 -2.67012 D15 1.64337 -0.00023 -0.03266 -0.02020 -0.05288 1.59049 D16 2.73690 -0.00014 -0.02263 -0.01875 -0.04131 2.69559 D17 0.58910 -0.00008 -0.02099 -0.02050 -0.04139 0.54771 D18 -1.42279 -0.00030 -0.02846 -0.02356 -0.05207 -1.47486 D19 0.67040 0.00012 0.03422 0.02665 0.06083 0.73124 D20 -1.43883 0.00017 0.03992 0.03076 0.07072 -1.36811 D21 2.82614 0.00010 0.03629 0.02721 0.06344 2.88958 D22 2.82621 0.00010 0.03617 0.02721 0.06332 2.88953 D23 0.71697 0.00014 0.04188 0.03132 0.07321 0.79018 D24 -1.30124 0.00007 0.03824 0.02777 0.06593 -1.23531 D25 -1.43878 0.00017 0.03982 0.03077 0.07062 -1.36816 D26 2.73517 0.00021 0.04552 0.03488 0.08051 2.81568 D27 0.71696 0.00014 0.04189 0.03133 0.07323 0.79019 D28 -0.48001 -0.00007 -0.02701 -0.01543 -0.04234 -0.52235 D29 2.73705 -0.00014 -0.02287 -0.01876 -0.04156 2.69549 D30 1.64357 -0.00023 -0.03295 -0.02027 -0.05323 1.59034 D31 -1.42256 -0.00031 -0.02881 -0.02360 -0.05246 -1.47501 D32 -2.62774 0.00000 -0.02546 -0.01721 -0.04253 -2.67027 D33 0.58932 -0.00008 -0.02132 -0.02054 -0.04176 0.54757 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105354 0.001800 NO RMS Displacement 0.031971 0.001200 NO Predicted change in Energy=-9.191717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251974 0.724321 0.116990 2 6 0 -1.252388 -0.723535 -0.117233 3 6 0 -0.105880 -1.423670 -0.093349 4 6 0 1.204330 -0.737457 0.223036 5 6 0 1.204801 0.736762 -0.222826 6 6 0 -0.105036 1.423758 0.093381 7 1 0 -2.201416 1.226501 0.289289 8 1 0 -2.202101 -1.225141 -0.289708 9 1 0 -0.113797 -2.502975 -0.229753 10 1 0 -0.112322 2.503056 0.229886 11 1 0 1.373342 0.795101 -1.310996 12 1 0 2.045450 1.265357 0.241045 13 1 0 2.044698 -1.266557 -0.240772 14 1 0 1.372734 -0.795929 1.311216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466679 0.000000 3 C 2.443693 1.343592 0.000000 4 C 2.860327 2.480210 1.512494 0.000000 5 C 2.480197 2.860315 2.530241 1.540168 0.000000 6 C 1.343591 2.443695 2.853545 2.530238 1.512489 7 H 1.087801 2.206480 3.400160 3.932000 3.479141 8 H 2.206478 1.087801 2.114737 3.479154 3.931987 9 H 3.439639 2.115528 1.087919 2.249340 3.497806 10 H 2.115527 3.439642 3.940013 3.497792 2.249346 11 H 2.989388 3.259722 2.931503 2.174984 1.102690 12 H 3.343817 3.867789 3.459899 2.172342 1.096028 13 H 3.867768 3.343787 2.161343 1.096030 2.172334 14 H 3.259820 2.989477 2.133813 1.102685 2.175000 6 7 8 9 10 6 C 0.000000 7 H 2.114734 0.000000 8 H 3.400163 2.519084 0.000000 9 H 3.940016 4.305409 2.448973 0.000000 10 H 1.087920 2.448966 4.305416 5.027089 0.000000 11 H 2.133797 3.940294 4.231808 3.775973 2.738362 12 H 2.161362 4.247318 4.952370 4.368561 2.487570 13 H 3.459886 4.952351 4.247283 2.487559 4.368551 14 H 2.931542 4.231915 3.940384 2.738314 3.775973 11 12 13 14 11 H 0.000000 12 H 1.755478 0.000000 13 H 2.417960 2.577350 0.000000 14 H 3.067144 2.417997 1.755475 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260652 0.725961 0.102940 2 6 0 -1.260515 -0.726193 -0.102965 3 6 0 -0.113729 -1.425277 -0.065523 4 6 0 1.196238 -0.732502 0.237275 5 6 0 1.196088 0.732730 -0.237290 6 6 0 -0.113992 1.425255 0.065566 7 1 0 -2.210277 1.231037 0.265491 8 1 0 -2.210045 -1.231444 -0.265520 9 1 0 -0.121231 -2.507043 -0.180824 10 1 0 -0.121692 2.507009 0.180970 11 1 0 1.364510 0.769873 -1.326409 12 1 0 2.036569 1.270612 0.216089 13 1 0 2.036774 -1.270228 -0.216193 14 1 0 1.364762 -0.769647 1.326373 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529746 5.0397087 2.6713992 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5269023915 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_cyclohexadiene_optmin_B3LYP_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002184 -0.000006 -0.000237 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418898439 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203494 0.000500057 -0.000098331 2 6 0.000203734 -0.000499237 0.000099264 3 6 -0.000402522 0.000266682 0.000302491 4 6 -0.000401635 -0.000129132 -0.000857317 5 6 -0.000400992 0.000126308 0.000852387 6 6 -0.000403508 -0.000263854 -0.000301711 7 1 -0.000148242 -0.000379543 0.000094502 8 1 -0.000148209 0.000378521 -0.000093680 9 1 0.000467343 0.000028231 -0.000111084 10 1 0.000467444 -0.000029002 0.000108863 11 1 0.000129187 -0.000194240 -0.000519569 12 1 0.000152493 0.000227907 0.000063925 13 1 0.000152888 -0.000227175 -0.000062286 14 1 0.000128526 0.000194476 0.000522545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857317 RMS 0.000334086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524319 RMS 0.000191079 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.90D-05 DEPred=-9.19D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 9.0570D-01 7.9940D-01 Trust test= 1.08D+00 RLast= 2.66D-01 DXMaxT set to 7.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17852 0.20517 Eigenvalues --- 0.21005 0.21999 0.27902 0.30976 0.31596 Eigenvalues --- 0.32384 0.32889 0.32922 0.35089 0.35139 Eigenvalues --- 0.35179 0.35186 0.35453 0.37382 0.53662 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.67291178D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19998 -0.49558 0.29560 Iteration 1 RMS(Cart)= 0.00258134 RMS(Int)= 0.00004249 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00043 -0.00011 0.00027 2.77189 R2 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91050 -0.00015 0.00058 -0.00131 -0.00069 2.90981 R9 2.07120 0.00025 0.00049 -0.00001 0.00047 2.07167 R10 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R11 2.85819 -0.00025 -0.00082 0.00045 -0.00035 2.85784 R12 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R13 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10752 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A2 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A3 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A5 2.07233 -0.00038 -0.00091 -0.00132 -0.00224 2.07008 A6 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A7 2.10191 0.00001 -0.00030 0.00033 0.00012 2.10203 A8 2.10427 0.00045 0.00173 0.00101 0.00270 2.10697 A9 2.07446 -0.00046 -0.00136 -0.00104 -0.00245 2.07201 A10 1.95409 0.00005 -0.00008 -0.00013 -0.00003 1.95406 A11 1.93548 -0.00006 -0.00056 0.00046 -0.00016 1.93533 A12 1.89090 0.00009 0.00006 0.00109 0.00113 1.89203 A13 1.91700 0.00008 0.00082 0.00045 0.00121 1.91821 A14 1.91388 -0.00018 -0.00014 -0.00204 -0.00220 1.91168 A15 1.84929 0.00002 -0.00016 0.00014 0.00001 1.84930 A16 1.95409 0.00005 -0.00008 -0.00012 -0.00003 1.95407 A17 1.91385 -0.00018 -0.00013 -0.00204 -0.00219 1.91166 A18 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A19 1.89088 0.00009 0.00007 0.00109 0.00114 1.89202 A20 1.93552 -0.00006 -0.00057 0.00046 -0.00018 1.93534 A21 1.84929 0.00002 -0.00016 0.00015 0.00001 1.84930 A22 2.10190 0.00001 -0.00030 0.00033 0.00013 2.10202 A23 2.10427 0.00045 0.00173 0.00102 0.00270 2.10697 A24 2.07447 -0.00046 -0.00136 -0.00104 -0.00245 2.07202 D1 0.23471 0.00002 0.00370 -0.00210 0.00163 0.23634 D2 -2.92974 0.00006 0.00164 0.00333 0.00498 -2.92477 D3 -2.92969 0.00006 0.00162 0.00333 0.00495 -2.92473 D4 0.18904 0.00010 -0.00044 0.00876 0.00830 0.19735 D5 0.03672 -0.00003 -0.00264 0.00147 -0.00116 0.03556 D6 3.10076 0.00001 -0.00145 0.00610 0.00465 3.10541 D7 -3.08166 -0.00006 -0.00048 -0.00401 -0.00449 -3.08615 D8 -0.01762 -0.00002 0.00071 0.00062 0.00132 -0.01630 D9 0.03661 -0.00003 -0.00262 0.00153 -0.00108 0.03553 D10 3.10065 0.00001 -0.00142 0.00612 0.00470 3.10535 D11 -3.08171 -0.00006 -0.00048 -0.00396 -0.00444 -3.08615 D12 -0.01767 -0.00002 0.00072 0.00063 0.00134 -0.01633 D13 -0.52224 0.00006 0.00085 -0.00074 0.00010 -0.52214 D14 -2.67012 -0.00004 0.00027 -0.00157 -0.00133 -2.67145 D15 1.59049 -0.00008 0.00071 -0.00264 -0.00191 1.58858 D16 2.69559 -0.00003 -0.00044 -0.00534 -0.00579 2.68980 D17 0.54771 -0.00012 -0.00102 -0.00617 -0.00722 0.54050 D18 -1.47486 -0.00017 -0.00058 -0.00724 -0.00780 -1.48266 D19 0.73124 -0.00003 0.00034 -0.00001 0.00035 0.73159 D20 -1.36811 -0.00005 0.00034 0.00008 0.00042 -1.36769 D21 2.88958 -0.00002 0.00014 0.00082 0.00098 2.89057 D22 2.88953 -0.00002 0.00016 0.00083 0.00101 2.89054 D23 0.79018 -0.00004 0.00017 0.00091 0.00107 0.79125 D24 -1.23531 0.00000 -0.00003 0.00165 0.00164 -1.23367 D25 -1.36816 -0.00005 0.00036 0.00008 0.00044 -1.36772 D26 2.81568 -0.00007 0.00036 0.00017 0.00051 2.81618 D27 0.79019 -0.00004 0.00016 0.00091 0.00107 0.79126 D28 -0.52235 0.00006 0.00087 -0.00068 0.00017 -0.52217 D29 2.69549 -0.00003 -0.00041 -0.00533 -0.00574 2.68974 D30 1.59034 -0.00008 0.00074 -0.00257 -0.00182 1.58852 D31 -1.47501 -0.00017 -0.00053 -0.00722 -0.00774 -1.48275 D32 -2.67027 -0.00004 0.00030 -0.00151 -0.00124 -2.67151 D33 0.54757 -0.00012 -0.00098 -0.00615 -0.00716 0.54041 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007325 0.001800 NO RMS Displacement 0.002583 0.001200 NO Predicted change in Energy=-7.160435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252310 0.724406 0.116918 2 6 0 -1.252726 -0.723623 -0.117135 3 6 0 -0.106235 -1.423532 -0.092195 4 6 0 1.203735 -0.737063 0.223716 5 6 0 1.204211 0.736364 -0.223511 6 6 0 -0.105393 1.423625 0.092194 7 1 0 -2.202506 1.223826 0.292821 8 1 0 -2.203192 -1.222473 -0.293187 9 1 0 -0.110534 -2.502339 -0.232479 10 1 0 -0.109062 2.502428 0.232533 11 1 0 1.372755 0.791228 -1.312596 12 1 0 2.045165 1.266457 0.238690 13 1 0 2.044429 -1.267659 -0.238383 14 1 0 1.372102 -0.792053 1.312821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466823 0.000000 3 C 2.443534 1.343480 0.000000 4 C 2.859975 2.480033 1.512304 0.000000 5 C 2.480027 2.859968 2.529756 1.539805 0.000000 6 C 1.343480 2.443535 2.853122 2.529760 1.512303 7 H 1.087765 2.205153 3.398690 3.930946 3.479934 8 H 2.205154 1.087765 2.116141 3.479938 3.930941 9 H 3.440584 2.117012 1.087899 2.247581 3.495402 10 H 2.117013 3.440586 3.939367 3.495399 2.247586 11 H 2.989807 3.258381 2.929496 2.173590 1.103414 12 H 3.343948 3.868218 3.460353 2.173090 1.096281 13 H 3.868210 3.343936 2.161255 1.096281 2.173084 14 H 3.258431 2.989846 2.135021 1.103413 2.173606 6 7 8 9 10 6 C 0.000000 7 H 2.116141 0.000000 8 H 3.398693 2.515509 0.000000 9 H 3.939370 4.305414 2.453764 0.000000 10 H 1.087899 2.453765 4.305421 5.026324 0.000000 11 H 2.135013 3.942968 4.228662 3.770197 2.740695 12 H 2.161263 4.248229 4.952394 4.367249 2.483617 13 H 3.460350 4.952386 4.248215 2.483614 4.367245 14 H 2.929531 4.228710 3.943000 2.740664 3.770208 11 12 13 14 11 H 0.000000 12 H 1.756264 0.000000 13 H 2.417455 2.578632 0.000000 14 H 3.065875 2.417485 1.756263 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260685 0.726060 0.102894 2 6 0 -1.260572 -0.726254 -0.102904 3 6 0 -0.113813 -1.425112 -0.064438 4 6 0 1.195923 -0.732125 0.237922 5 6 0 1.195803 0.732310 -0.237925 6 6 0 -0.114035 1.425097 0.064449 7 1 0 -2.211055 1.228453 0.269120 8 1 0 -2.210863 -1.228798 -0.269119 9 1 0 -0.117716 -2.506449 -0.183678 10 1 0 -0.118101 2.506427 0.183745 11 1 0 1.364236 0.766010 -1.327887 12 1 0 2.036594 1.271624 0.213785 13 1 0 2.036779 -1.271305 -0.213829 14 1 0 1.364400 -0.765824 1.327876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546018 5.0394654 2.6722232 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5393530642 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_cyclohexadiene_optmin_B3LYP_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 0.000002 0.000008 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418910108 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162369 0.000290571 0.000132997 2 6 0.000162448 -0.000289954 -0.000132586 3 6 -0.000188973 0.000104108 0.000035771 4 6 -0.000104349 0.000005385 -0.000041433 5 6 -0.000104115 -0.000006041 0.000039154 6 6 -0.000189524 -0.000104820 -0.000033485 7 1 -0.000051850 -0.000110835 0.000009662 8 1 -0.000051903 0.000110757 -0.000009770 9 1 0.000148713 0.000003186 0.000010600 10 1 0.000148855 -0.000003277 -0.000012046 11 1 0.000016228 0.000015637 -0.000132504 12 1 0.000018147 0.000077791 0.000017208 13 1 0.000018451 -0.000077550 -0.000016597 14 1 0.000015502 -0.000014958 0.000133031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290571 RMS 0.000109287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151364 RMS 0.000064069 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.16D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.3444D+00 7.2832D-02 Trust test= 1.63D+00 RLast= 2.43D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04206 0.05462 Eigenvalues --- 0.06006 0.09205 0.09330 0.09681 0.12029 Eigenvalues --- 0.12767 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28081 0.30975 0.31628 Eigenvalues --- 0.32384 0.32412 0.32889 0.33340 0.35139 Eigenvalues --- 0.35141 0.35180 0.35217 0.37298 0.53660 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.21632518D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13367 0.02074 -0.33241 0.17800 Iteration 1 RMS(Cart)= 0.00224322 RMS(Int)= 0.00002023 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00002010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R7 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05580 R8 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R9 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R10 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.08515 0.00013 0.00077 -0.00022 0.00054 2.08569 R13 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 R14 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A7 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A8 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A10 1.95406 -0.00001 -0.00042 -0.00036 -0.00069 1.95337 A11 1.93533 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A12 1.89203 0.00001 0.00017 0.00028 0.00043 1.89246 A13 1.91821 0.00003 0.00074 -0.00017 0.00053 1.91874 A14 1.91168 0.00002 -0.00047 0.00052 0.00003 1.91171 A15 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 1.95407 -0.00001 -0.00041 -0.00036 -0.00069 1.95338 A17 1.91166 0.00002 -0.00047 0.00053 0.00004 1.91170 A18 1.91822 0.00004 0.00074 -0.00018 0.00053 1.91875 A19 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A20 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A21 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A22 2.10202 0.00000 -0.00041 0.00000 -0.00036 2.10166 A23 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A24 2.07202 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 D1 0.23634 0.00007 0.00319 0.00063 0.00383 0.24017 D2 -2.92477 0.00004 0.00235 0.00085 0.00321 -2.92156 D3 -2.92473 0.00004 0.00234 0.00084 0.00318 -2.92155 D4 0.19735 0.00001 0.00149 0.00107 0.00256 0.19991 D5 0.03556 -0.00003 -0.00171 -0.00006 -0.00176 0.03380 D6 3.10541 -0.00003 -0.00023 -0.00001 -0.00024 3.10517 D7 -3.08615 0.00000 -0.00081 -0.00027 -0.00107 -3.08723 D8 -0.01630 0.00000 0.00067 -0.00022 0.00045 -0.01585 D9 0.03553 -0.00003 -0.00170 -0.00005 -0.00174 0.03379 D10 3.10535 -0.00003 -0.00021 0.00002 -0.00019 3.10515 D11 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D12 -0.01633 0.00000 0.00068 -0.00021 0.00047 -0.01586 D13 -0.52214 -0.00001 -0.00090 -0.00100 -0.00191 -0.52405 D14 -2.67145 -0.00002 -0.00145 -0.00037 -0.00183 -2.67328 D15 1.58858 0.00001 -0.00162 -0.00040 -0.00201 1.58657 D16 2.68980 -0.00002 -0.00244 -0.00108 -0.00353 2.68628 D17 0.54050 -0.00003 -0.00299 -0.00045 -0.00344 0.53705 D18 -1.48266 0.00000 -0.00316 -0.00048 -0.00363 -1.48629 D19 0.73159 0.00005 0.00232 0.00138 0.00371 0.73530 D20 -1.36769 0.00003 0.00267 0.00090 0.00357 -1.36412 D21 2.89057 0.00001 0.00237 0.00072 0.00310 2.89367 D22 2.89054 0.00001 0.00238 0.00073 0.00312 2.89366 D23 0.79125 -0.00001 0.00273 0.00025 0.00298 0.79424 D24 -1.23367 -0.00003 0.00244 0.00007 0.00251 -1.23116 D25 -1.36772 0.00003 0.00267 0.00091 0.00359 -1.36413 D26 2.81618 0.00001 0.00302 0.00044 0.00345 2.81963 D27 0.79126 -0.00001 0.00273 0.00025 0.00298 0.79424 D28 -0.52217 -0.00001 -0.00089 -0.00100 -0.00190 -0.52407 D29 2.68974 -0.00002 -0.00243 -0.00106 -0.00348 2.68626 D30 1.58852 0.00001 -0.00161 -0.00038 -0.00198 1.58654 D31 -1.48275 0.00000 -0.00314 -0.00044 -0.00357 -1.48632 D32 -2.67151 -0.00002 -0.00143 -0.00035 -0.00180 -2.67330 D33 0.54041 -0.00003 -0.00297 -0.00041 -0.00339 0.53702 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006508 0.001800 NO RMS Displacement 0.002244 0.001200 NO Predicted change in Energy=-1.707628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251961 0.724329 0.118208 2 6 0 -1.252378 -0.723547 -0.118406 3 6 0 -0.106042 -1.423433 -0.092444 4 6 0 1.203250 -0.736648 0.224986 5 6 0 1.203727 0.735947 -0.224786 6 6 0 -0.105200 1.423523 0.092440 7 1 0 -2.202524 1.222337 0.296077 8 1 0 -2.203210 -1.220985 -0.296429 9 1 0 -0.108532 -2.502031 -0.234233 10 1 0 -0.107061 2.502120 0.234247 11 1 0 1.370550 0.788897 -1.314520 12 1 0 2.045333 1.267069 0.235260 13 1 0 2.044605 -1.268273 -0.234939 14 1 0 1.369880 -0.789712 1.314745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467083 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859007 2.479556 1.512178 0.000000 5 C 2.479553 2.859002 2.529018 1.539750 0.000000 6 C 1.343354 2.443437 2.852954 2.529022 1.512178 7 H 1.087759 2.204777 3.397983 3.929628 3.480003 8 H 2.204778 1.087759 2.116769 3.480004 3.929623 9 H 3.441081 2.117735 1.087880 2.246827 3.493796 10 H 2.117735 3.441082 3.939123 3.493797 2.246829 11 H 2.989054 3.255446 2.927149 2.173789 1.103701 12 H 3.343714 3.868143 3.460435 2.173498 1.096373 13 H 3.868142 3.343711 2.160941 1.096373 2.173494 14 H 3.255468 2.989069 2.135446 1.103701 2.173798 6 7 8 9 10 6 C 0.000000 7 H 2.116770 0.000000 8 H 3.397984 2.514138 0.000000 9 H 3.939125 4.305456 2.456140 0.000000 10 H 1.087880 2.456142 4.305458 5.026032 0.000000 11 H 2.135445 3.943191 4.224678 3.766286 2.741741 12 H 2.160941 4.248528 4.952094 4.366426 2.481562 13 H 3.460435 4.952093 4.248524 2.481564 4.366424 14 H 2.927166 4.224701 3.943203 2.741728 3.766296 11 12 13 14 11 H 0.000000 12 H 1.756644 0.000000 13 H 2.419048 2.578575 0.000000 14 H 3.066764 2.419065 1.756643 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260336 0.726064 0.103954 2 6 0 -1.260249 -0.726212 -0.103958 3 6 0 -0.113659 -1.425035 -0.064248 4 6 0 1.195411 -0.731632 0.239414 5 6 0 1.195320 0.731773 -0.239415 6 6 0 -0.113829 1.425023 0.064254 7 1 0 -2.211064 1.227154 0.272015 8 1 0 -2.210917 -1.227417 -0.272018 9 1 0 -0.115772 -2.506228 -0.184663 10 1 0 -0.116068 2.506214 0.184686 11 1 0 1.362038 0.763205 -1.329999 12 1 0 2.036772 1.272198 0.209955 13 1 0 2.036921 -1.271953 -0.209973 14 1 0 1.362146 -0.763058 1.329995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548305 5.0408625 2.6736313 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5575194560 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_cyclohexadiene_optmin_B3LYP_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000001 0.000009 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029909 0.000091967 0.000009882 2 6 0.000030116 -0.000091937 -0.000009813 3 6 -0.000053495 -0.000003939 -0.000023634 4 6 0.000044818 0.000043959 0.000053317 5 6 0.000044975 -0.000043909 -0.000053365 6 6 -0.000053625 0.000003135 0.000023742 7 1 -0.000004084 -0.000007422 0.000002109 8 1 -0.000004163 0.000007500 -0.000001978 9 1 0.000000017 -0.000007404 0.000005561 10 1 0.000000118 0.000007601 -0.000005949 11 1 -0.000010238 -0.000000804 0.000033795 12 1 -0.000006947 0.000006367 -0.000005738 13 1 -0.000007107 -0.000006529 0.000005901 14 1 -0.000010293 0.000001414 -0.000033831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091967 RMS 0.000031794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070614 RMS 0.000013987 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.70D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3444D+00 4.7982D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02230 0.02346 0.03814 0.04226 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09581 0.12024 Eigenvalues --- 0.12285 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28063 0.30973 0.31659 Eigenvalues --- 0.32384 0.32889 0.32981 0.33238 0.35138 Eigenvalues --- 0.35140 0.35180 0.35218 0.38147 0.53656 Eigenvalues --- 0.55703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.65961272D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25510 -0.28645 0.01581 0.05132 -0.03578 Iteration 1 RMS(Cart)= 0.00076795 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R13 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10167 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A12 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A13 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A14 1.91171 0.00000 0.00007 -0.00010 -0.00002 1.91169 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91170 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91891 A19 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A20 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D2 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D3 -2.92155 0.00000 0.00064 0.00001 0.00064 -2.92090 D4 0.19991 0.00000 0.00061 0.00006 0.00067 0.20058 D5 0.03380 0.00000 -0.00008 0.00005 -0.00004 0.03376 D6 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10505 D7 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D8 -0.01585 0.00000 0.00001 -0.00016 -0.00015 -0.01600 D9 0.03379 0.00000 -0.00009 0.00006 -0.00003 0.03375 D10 3.10515 -0.00001 -0.00002 -0.00009 -0.00011 3.10504 D11 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00015 -0.00014 -0.01601 D13 -0.52405 0.00000 -0.00096 -0.00008 -0.00104 -0.52509 D14 -2.67328 -0.00001 -0.00082 -0.00023 -0.00105 -2.67433 D15 1.58657 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D16 2.68628 0.00000 -0.00102 0.00007 -0.00095 2.68532 D17 0.53705 0.00000 -0.00089 -0.00009 -0.00097 0.53608 D18 -1.48629 0.00000 -0.00106 -0.00006 -0.00112 -1.48741 D19 0.73530 0.00001 0.00142 0.00011 0.00153 0.73682 D20 -1.36412 0.00001 0.00147 0.00019 0.00166 -1.36246 D21 2.89367 0.00000 0.00129 0.00017 0.00146 2.89512 D22 2.89366 0.00000 0.00129 0.00017 0.00146 2.89512 D23 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D24 -1.23116 0.00000 0.00117 0.00023 0.00139 -1.22977 D25 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D26 2.81963 0.00000 0.00152 0.00027 0.00179 2.82143 D27 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D28 -0.52407 0.00000 -0.00096 -0.00007 -0.00103 -0.52510 D29 2.68626 0.00000 -0.00102 0.00007 -0.00094 2.68531 D30 1.58654 0.00000 -0.00100 -0.00019 -0.00119 1.58535 D31 -1.48632 0.00000 -0.00106 -0.00004 -0.00111 -1.48742 D32 -2.67330 -0.00001 -0.00082 -0.00022 -0.00104 -2.67434 D33 0.53702 0.00000 -0.00088 -0.00008 -0.00096 0.53607 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002576 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-5.048528D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251810 0.724329 0.118563 2 6 0 -1.252227 -0.723550 -0.118758 3 6 0 -0.105909 -1.423431 -0.092766 4 6 0 1.203202 -0.736478 0.225400 5 6 0 1.203681 0.735776 -0.225200 6 6 0 -0.105066 1.423519 0.092759 7 1 0 -2.202375 1.222141 0.296981 8 1 0 -2.203063 -1.220790 -0.297325 9 1 0 -0.108258 -2.501985 -0.234946 10 1 0 -0.106786 2.502073 0.234948 11 1 0 1.369579 0.788033 -1.315057 12 1 0 2.045649 1.267136 0.233902 13 1 0 2.044921 -1.268343 -0.233576 14 1 0 1.368902 -0.788840 1.315282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479465 1.512252 0.000000 5 C 2.479464 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480005 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 2.117781 3.441190 3.939160 3.493476 2.246968 11 H 2.988479 3.254210 2.926027 2.173665 1.103649 12 H 3.343827 3.868228 3.460501 2.173535 1.096371 13 H 3.868227 3.343825 2.161007 1.096371 2.173534 14 H 3.254220 2.988486 2.135503 1.103649 2.173669 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305506 2.456330 0.000000 10 H 1.087887 2.456332 4.305508 5.026072 0.000000 11 H 2.135501 3.942837 4.223140 3.764951 2.742280 12 H 2.161008 4.248731 4.952124 4.366395 2.481542 13 H 3.460500 4.952123 4.248728 2.481542 4.366394 14 H 2.926034 4.223150 3.942843 2.742275 3.764955 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.419580 2.578214 0.000000 14 H 3.066791 2.419588 1.756668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260212 0.726137 0.104180 2 6 0 -1.260179 -0.726193 -0.104182 3 6 0 -0.113633 -1.425046 -0.064319 4 6 0 1.195282 -0.731455 0.239953 5 6 0 1.195247 0.731508 -0.239954 6 6 0 -0.113697 1.425041 0.064322 7 1 0 -2.210924 1.227106 0.272704 8 1 0 -2.210868 -1.227206 -0.272703 9 1 0 -0.115643 -2.506224 -0.184934 10 1 0 -0.115755 2.506219 0.184945 11 1 0 1.361042 0.762046 -1.330651 12 1 0 2.037080 1.272200 0.208374 13 1 0 2.037136 -1.272107 -0.208383 14 1 0 1.361085 -0.761991 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411550 2.6739986 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609319967 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_cyclohexadiene_optmin_B3LYP_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 0.000018 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007744 0.000016573 0.000001086 2 6 0.000007771 -0.000016580 -0.000000970 3 6 -0.000016626 -0.000000187 0.000000944 4 6 0.000018410 0.000010467 0.000007109 5 6 0.000018364 -0.000010545 -0.000007294 6 6 -0.000016643 -0.000000052 -0.000000726 7 1 -0.000001257 -0.000001954 -0.000001841 8 1 -0.000001288 0.000002012 0.000001814 9 1 -0.000001313 0.000000285 0.000003049 10 1 -0.000001327 -0.000000205 -0.000003237 11 1 -0.000001308 0.000002132 0.000004193 12 1 -0.000005557 -0.000000673 -0.000000956 13 1 -0.000005545 0.000000627 0.000001046 14 1 -0.000001424 -0.000001902 -0.000004217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018410 RMS 0.000007528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012438 RMS 0.000003227 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.48D-08 DEPred=-5.05D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.15D-03 DXMaxT set to 7.99D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04203 0.05462 Eigenvalues --- 0.06011 0.08889 0.09322 0.09410 0.12021 Eigenvalues --- 0.12093 0.15939 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28048 0.30972 0.31364 Eigenvalues --- 0.32327 0.32385 0.32889 0.33388 0.35031 Eigenvalues --- 0.35139 0.35160 0.35180 0.35454 0.53654 Eigenvalues --- 0.54555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07378 -0.08625 0.00883 -0.00357 0.00721 Iteration 1 RMS(Cart)= 0.00021162 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00001 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A14 1.91169 0.00000 0.00003 0.00002 0.00004 1.91174 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A18 1.91891 0.00000 -0.00002 0.00000 -0.00002 1.91889 A19 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00002 -0.00014 -2.92105 D3 -2.92090 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10505 0.00000 -0.00003 0.00002 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 0.00000 -3.08730 D8 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D9 0.03375 0.00000 0.00002 -0.00002 0.00000 0.03375 D10 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00002 -0.00001 -3.08730 D12 -0.01601 0.00000 -0.00004 0.00003 0.00000 -0.01601 D13 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52482 D14 -2.67433 0.00000 0.00025 0.00002 0.00027 -2.67406 D15 1.58536 0.00000 0.00032 0.00002 0.00034 1.58571 D16 2.68532 0.00000 0.00029 -0.00003 0.00026 2.68559 D17 0.53608 0.00000 0.00030 -0.00002 0.00027 0.53635 D18 -1.48741 0.00000 0.00037 -0.00003 0.00034 -1.48707 D19 0.73682 0.00000 -0.00037 -0.00002 -0.00040 0.73643 D20 -1.36246 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D21 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D22 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D23 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D24 -1.22977 0.00000 -0.00041 -0.00005 -0.00046 -1.23023 D25 -1.36247 0.00000 -0.00043 0.00001 -0.00043 -1.36290 D26 2.82143 0.00000 -0.00049 0.00003 -0.00046 2.82096 D27 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D28 -0.52510 0.00000 0.00025 0.00002 0.00027 -0.52483 D29 2.68531 0.00000 0.00029 -0.00002 0.00027 2.68558 D30 1.58535 0.00000 0.00033 0.00002 0.00035 1.58570 D31 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D32 -2.67434 0.00000 0.00026 0.00003 0.00028 -2.67406 D33 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.755844D-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(4,13) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 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(5,12) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,13) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4324 -DE/DX = 0.0 ! ! A13 A(5,4,13) 109.945 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5318 -DE/DX = 0.0 ! ! A15 A(13,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9049 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5315 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.9452 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,12) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,12) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,10) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3559 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3555 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9343 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 177.9062 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.9169 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.934 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9057 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9171 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0855 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -153.2279 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 90.8347 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8577 -DE/DX = 0.0 ! ! D17 D(9,3,4,13) 30.7152 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) -85.2222 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -78.0635 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) 165.8783 -DE/DX = 0.0 ! ! D22 D(13,4,5,6) 165.878 -DE/DX = 0.0 ! ! D23 D(13,4,5,11) 45.5976 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) -70.4606 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -78.0637 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) 161.6558 -DE/DX = 0.0 ! ! D27 D(14,4,5,12) 45.5976 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0858 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) 153.8571 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) 90.834 -DE/DX = 0.0 ! ! D31 D(11,5,6,10) -85.2231 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -153.2286 -DE/DX = 0.0 ! ! D33 D(12,5,6,10) 30.7144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251810 0.724329 0.118563 2 6 0 -1.252227 -0.723550 -0.118758 3 6 0 -0.105909 -1.423431 -0.092766 4 6 0 1.203202 -0.736478 0.225400 5 6 0 1.203681 0.735776 -0.225200 6 6 0 -0.105066 1.423519 0.092759 7 1 0 -2.202375 1.222141 0.296981 8 1 0 -2.203063 -1.220790 -0.297325 9 1 0 -0.108258 -2.501985 -0.234946 10 1 0 -0.106786 2.502073 0.234948 11 1 0 1.369579 0.788033 -1.315057 12 1 0 2.045649 1.267136 0.233902 13 1 0 2.044921 -1.268343 -0.233576 14 1 0 1.368902 -0.788840 1.315282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479465 1.512252 0.000000 5 C 2.479464 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480005 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 2.117781 3.441190 3.939160 3.493476 2.246968 11 H 2.988479 3.254210 2.926027 2.173665 1.103649 12 H 3.343827 3.868228 3.460501 2.173535 1.096371 13 H 3.868227 3.343825 2.161007 1.096371 2.173534 14 H 3.254220 2.988486 2.135503 1.103649 2.173669 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305506 2.456330 0.000000 10 H 1.087887 2.456332 4.305508 5.026072 0.000000 11 H 2.135501 3.942837 4.223140 3.764951 2.742280 12 H 2.161008 4.248731 4.952124 4.366395 2.481542 13 H 3.460500 4.952123 4.248728 2.481542 4.366394 14 H 2.926034 4.223150 3.942843 2.742275 3.764955 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.419580 2.578214 0.000000 14 H 3.066791 2.419588 1.756668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260212 0.726137 0.104180 2 6 0 -1.260179 -0.726193 -0.104182 3 6 0 -0.113633 -1.425046 -0.064319 4 6 0 1.195282 -0.731455 0.239953 5 6 0 1.195247 0.731508 -0.239954 6 6 0 -0.113697 1.425041 0.064322 7 1 0 -2.210924 1.227106 0.272704 8 1 0 -2.210868 -1.227206 -0.272703 9 1 0 -0.115643 -2.506224 -0.184934 10 1 0 -0.115755 2.506219 0.184945 11 1 0 1.361042 0.762046 -1.330651 12 1 0 2.037080 1.272200 0.208374 13 1 0 2.037136 -1.272107 -0.208383 14 1 0 1.361085 -0.761991 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411550 2.6739986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11291 0.10243 0.69257 2 2S -0.00011 0.00020 0.00512 0.00474 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00251 0.00301 -0.00822 7 3PX 0.00016 -0.00101 0.00163 0.00204 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00034 -0.00074 9 3PZ 0.00002 0.00014 -0.00022 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00122 -0.00115 -0.00652 11 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00680 12 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11456 -0.10057 0.69267 17 2S -0.00011 -0.00020 0.00520 -0.00466 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00256 -0.00297 -0.00823 22 3PX 0.00016 0.00101 0.00166 -0.00201 -0.00131 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 25 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00130 0.00112 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00125 0.00106 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69796 -0.68848 -0.11410 32 2S 0.00084 -0.00113 0.03472 -0.03425 -0.00615 33 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01058 0.01064 0.00524 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00189 0.00161 0.00154 39 3PZ 0.00036 -0.00042 -0.00039 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00643 0.00642 0.00087 41 4YY -0.00030 0.00034 -0.00651 0.00643 0.00094 42 4ZZ -0.00041 0.00031 -0.00670 0.00660 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70185 -0.70173 -0.02300 0.02475 0.00257 47 2S 0.03531 -0.03571 -0.00138 0.00124 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00283 -0.00300 -0.00067 52 3PX 0.00104 -0.00116 -0.00165 0.00115 0.00021 53 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00643 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 57 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70162 0.70195 -0.02259 -0.02512 0.00257 62 2S 0.03530 0.03573 -0.00136 -0.00126 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01090 -0.01837 0.00278 0.00305 -0.00067 67 3PX 0.00104 0.00116 -0.00163 -0.00118 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02481 0.68663 0.69977 -0.11408 77 2S 0.00084 0.00113 0.03416 0.03481 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01040 -0.01081 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00186 0.00164 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00633 -0.00652 0.00087 86 4YY -0.00030 -0.00034 -0.00641 -0.00653 0.00094 87 4ZZ -0.00041 -0.00031 -0.00659 -0.00671 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00009 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 97 10 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 98 2S 0.00037 0.00020 0.00094 0.00110 0.00008 99 11 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 106 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69481 -0.09472 0.10589 0.07315 -0.07804 2 2S 0.03505 0.18077 -0.20691 -0.14544 0.15889 3 2PX 0.00018 0.05350 0.00090 -0.06342 0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08559 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 6 3S -0.01718 0.11809 -0.15158 -0.09248 0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 -0.02714 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 10 4XX -0.00624 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 16 2 C 1S -0.69471 -0.09472 0.10588 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20689 0.14547 -0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 19 2PY -0.00030 0.02014 -0.03761 -0.08558 0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09250 -0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10185 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02991 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02207 0.16967 34 2PY 0.00014 0.05461 -0.01062 0.02039 -0.00571 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02378 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00747 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00190 -0.01192 0.00209 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0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 98 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 99 11 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 100 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 101 12 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 102 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 103 13 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 104 2S 0.00093 0.00165 0.00053 0.00000 0.00001 105 14 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 106 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 98 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 99 11 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 100 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 101 12 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 102 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 98 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00000 0.21637 98 2S 0.00001 0.11352 0.15729 99 11 H 1S 0.00000 0.00000 0.00020 0.21337 100 2S 0.00003 0.00021 0.00213 0.11382 0.16548 101 12 H 1S 0.00000 -0.00001 -0.00064 -0.00046 -0.00766 102 2S -0.00014 -0.00067 -0.00284 -0.00741 -0.02222 103 13 H 1S -0.00064 0.00000 0.00000 -0.00002 -0.00118 104 2S -0.00284 0.00000 -0.00014 -0.00090 -0.00487 105 14 H 1S 0.00020 0.00000 0.00000 0.00000 0.00047 106 2S 0.00213 0.00000 0.00003 0.00047 0.00576 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11367 0.15703 103 13 H 1S 0.00000 -0.00005 0.21525 104 2S -0.00005 0.00002 0.11367 0.15703 105 14 H 1S -0.00002 -0.00090 -0.00046 -0.00741 0.21337 106 2S -0.00118 -0.00487 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20062 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25607 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56639 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028051 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 11 H -0.007369 0.003809 0.001472 -0.036899 0.359875 -0.041263 12 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 -0.035830 -0.007369 0.003142 2 C -0.047882 0.361585 -0.035830 0.005068 0.003809 0.000777 3 C 0.005827 -0.050021 0.361438 0.000278 0.001472 0.003799 4 C -0.000093 0.006482 -0.051529 0.003777 -0.036899 -0.032908 5 C 0.006482 -0.000093 0.003777 -0.051529 0.359875 0.364904 6 C -0.050021 0.005827 0.000278 0.361438 -0.041263 -0.029602 7 H 0.614979 -0.005102 -0.000167 -0.008025 -0.000178 -0.000148 8 H -0.005102 0.614979 -0.008026 -0.000167 0.000007 0.000009 9 H -0.000167 -0.008026 0.600692 0.000013 0.000035 -0.000140 10 H -0.008025 -0.000167 0.000013 0.600691 0.002543 -0.004162 11 H -0.000178 0.000007 0.000035 0.002543 0.606490 -0.037742 12 H -0.000148 0.000009 -0.000140 -0.004162 -0.037742 0.599606 13 H 0.000009 -0.000148 -0.004162 -0.000140 -0.006978 -0.000081 14 H 0.000007 -0.000178 0.002542 0.000035 0.006698 -0.006978 13 14 1 C 0.000777 0.003809 2 C 0.003142 -0.007369 3 C -0.029602 -0.041263 4 C 0.364904 0.359874 5 C -0.032908 -0.036899 6 C 0.003799 0.001472 7 H 0.000009 0.000007 8 H -0.000148 -0.000178 9 H -0.004162 0.002542 10 H -0.000140 0.000035 11 H -0.006978 0.006698 12 H -0.000081 -0.006978 13 H 0.599606 -0.037742 14 H -0.037742 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122729 9 H 0.126011 10 H 0.126011 11 H 0.149503 12 H 0.139524 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009697 6 C 0.002886 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0001 XXXZ= -0.0002 YYYX= -0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609319967D+02 E-N=-9.769113069923D+02 KE= 2.310703019747D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482374 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671700 55 V 0.851674 2.756100 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506159 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743273 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019747D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C6H8|LH3115|20-Feb -2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||ex2_cyclohexadiene_optmin_B3LYP_+pop_ test2||0,1|C,-1.2518104182,0.7243294676,0.1185629194|C,-1.2522273721,- 0.7235498005,-0.1187575925|C,-0.1059091731,-1.423430991,-0.0927662334| C,1.2032022057,-0.7364777002,0.2253995055|C,1.2036806332,0.7357762971, -0.2251999814|C,-0.1050662277,1.423519415,0.0927592711|H,-2.2023749675 ,1.2221411438,0.296980599|H,-2.2030628243,-1.2207899837,-0.2973252332| H,-0.1082578561,-2.5019847464,-0.2349460317|H,-0.1067862528,2.50207309 4,0.234947627|H,1.3695786193,0.7880330347,-1.3150568052|H,2.0456491481 ,1.2671356519,0.2339022618|H,2.0449207828,-1.2683426596,-0.2335758212| H,1.3689017026,-0.7888402227,1.3152815148||Version=EM64W-G09RevD.01|St ate=1-A|HF=-233.4189119|RMSD=2.582e-009|RMSF=7.528e-006|Dipole=0.14851 57,-0.0000459,0.0000133|Quadrupole=1.1522423,0.8934935,-2.0457358,-0.0 001056,0.0003615,0.3572602|PG=C01 [X(C6H8)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 4 minutes 52.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 19:12:09 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_cyclohexadiene_optmin_B3LYP_+pop_test2.chk" ------------------------------------------ ex2_cyclohexadiene_optmin_B3LYP_+pop_test2 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2518104182,0.7243294676,0.1185629194 C,0,-1.2522273721,-0.7235498005,-0.1187575925 C,0,-0.1059091731,-1.423430991,-0.0927662334 C,0,1.2032022057,-0.7364777002,0.2253995055 C,0,1.2036806332,0.7357762971,-0.2251999814 C,0,-0.1050662277,1.423519415,0.0927592711 H,0,-2.2023749675,1.2221411438,0.296980599 H,0,-2.2030628243,-1.2207899837,-0.2973252332 H,0,-0.1082578561,-2.5019847464,-0.2349460317 H,0,-0.1067862528,2.502073094,0.234947627 H,0,1.3695786193,0.7880330347,-1.3150568052 H,0,2.0456491481,1.2671356519,0.2339022618 H,0,2.0449207828,-1.2683426596,-0.2335758212 H,0,1.3689017026,-0.7888402227,1.3152815148 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(4,13) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,14) 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(5,12) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.405 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.4324 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 109.945 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5318 calculate D2E/DX2 analytically ! ! A15 A(13,4,14) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9049 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5315 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 109.9452 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.4323 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 110.8645 calculate D2E/DX2 analytically ! ! A21 A(11,5,12) 105.9697 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3559 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3555 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9343 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 177.9062 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.9169 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.934 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9057 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.9171 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0855 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -153.2279 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) 90.8347 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8577 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,13) 30.7152 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) -85.2222 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.217 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) -78.0635 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) 165.8783 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,6) 165.878 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,11) 45.5976 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,12) -70.4606 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -78.0637 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) 161.6558 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,12) 45.5976 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0858 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,10) 153.8571 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) 90.834 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,10) -85.2231 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) -153.2286 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,10) 30.7144 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 -1.251810 0.724329 0.118563 2 6 0 -1.252227 -0.723550 -0.118758 3 6 0 -0.105909 -1.423431 -0.092766 4 6 0 1.203202 -0.736478 0.225400 5 6 0 1.203681 0.735776 -0.225200 6 6 0 -0.105066 1.423519 0.092759 7 1 0 -2.202375 1.222141 0.296981 8 1 0 -2.203063 -1.220790 -0.297325 9 1 0 -0.108258 -2.501985 -0.234946 10 1 0 -0.106786 2.502073 0.234948 11 1 0 1.369579 0.788033 -1.315057 12 1 0 2.045649 1.267136 0.233902 13 1 0 2.044921 -1.268343 -0.233576 14 1 0 1.368902 -0.788840 1.315282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479465 1.512252 0.000000 5 C 2.479464 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480005 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 2.117781 3.441190 3.939160 3.493476 2.246968 11 H 2.988479 3.254210 2.926027 2.173665 1.103649 12 H 3.343827 3.868228 3.460501 2.173535 1.096371 13 H 3.868227 3.343825 2.161007 1.096371 2.173534 14 H 3.254220 2.988486 2.135503 1.103649 2.173669 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305506 2.456330 0.000000 10 H 1.087887 2.456332 4.305508 5.026072 0.000000 11 H 2.135501 3.942837 4.223140 3.764951 2.742280 12 H 2.161008 4.248731 4.952124 4.366395 2.481542 13 H 3.460500 4.952123 4.248728 2.481542 4.366394 14 H 2.926034 4.223150 3.942843 2.742275 3.764955 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.419580 2.578214 0.000000 14 H 3.066791 2.419588 1.756668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260212 0.726137 0.104180 2 6 0 -1.260179 -0.726193 -0.104182 3 6 0 -0.113633 -1.425046 -0.064319 4 6 0 1.195282 -0.731455 0.239953 5 6 0 1.195247 0.731508 -0.239954 6 6 0 -0.113697 1.425041 0.064322 7 1 0 -2.210924 1.227106 0.272704 8 1 0 -2.210868 -1.227206 -0.272703 9 1 0 -0.115643 -2.506224 -0.184934 10 1 0 -0.115755 2.506219 0.184945 11 1 0 1.361042 0.762046 -1.330651 12 1 0 2.037080 1.272200 0.208374 13 1 0 2.037136 -1.272107 -0.208383 14 1 0 1.361085 -0.761991 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411550 2.6739986 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381456355178 1.372199657810 0.196871798149 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.381456355178 1.372199657810 0.196871798149 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.381456355178 1.372199657810 0.196871798149 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381456355178 1.372199657810 0.196871798149 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381393955845 -1.372305259948 -0.196875386691 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.381393955845 -1.372305259948 -0.196875386691 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.381393955845 -1.372305259948 -0.196875386691 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381393955845 -1.372305259948 -0.196875386691 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214734427284 -2.692946621328 -0.121545730701 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.214734427284 -2.692946621328 -0.121545730701 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.214734427284 -2.692946621328 -0.121545730701 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214734427284 -2.692946621328 -0.121545730701 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258754885922 -1.382249279188 0.453446292176 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.258754885922 -1.382249279188 0.453446292176 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.258754885922 -1.382249279188 0.453446292176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258754885922 -1.382249279188 0.453446292176 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258690302138 1.382350126643 -0.453447492068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.258690302138 1.382350126643 -0.453447492068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.258690302138 1.382350126643 -0.453447492068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258690302138 1.382350126643 -0.453447492068 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214855751672 2.692938149560 0.121550137555 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.214855751672 2.692938149560 0.121550137555 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.214855751672 2.692938149560 0.121550137555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214855751672 2.692938149560 0.121550137555 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.178040727678 2.318893465280 0.515335274639 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.178040727678 2.318893465280 0.515335274639 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177935027781 -2.319082573806 -0.515334682753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.177935027781 -2.319082573806 -0.515334682753 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218534165214 -4.736077796766 -0.349474640464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218534165214 -4.736077796766 -0.349474640464 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.218744756035 4.736067026250 0.349495879815 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 -0.218744756035 4.736067026250 0.349495879815 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.571996194020 1.440057773750 -2.514566595523 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 2.571996194020 1.440057773750 -2.514566595523 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.849523992021 2.404109865987 0.393769921812 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.849523992021 2.404109865987 0.393769921812 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849628845077 -2.403934442245 -0.393785938232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.849628845077 -2.403934442245 -0.393785938232 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.572077457113 -1.439953959735 2.514563070183 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 2.572077457113 -1.439953959735 2.514563070183 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609319967 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_cyclohexadiene_optmin_B3LYP_+pop_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11285 0.10249 0.69257 2 2S -0.00011 0.00020 0.00512 0.00474 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00251 0.00301 -0.00822 7 3PX 0.00016 -0.00101 0.00163 0.00204 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00034 -0.00074 9 3PZ 0.00002 0.00014 -0.00022 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00122 -0.00115 -0.00652 11 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00680 12 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11462 -0.10051 0.69267 17 2S -0.00011 -0.00020 0.00520 -0.00465 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00256 -0.00297 -0.00823 22 3PX 0.00016 0.00101 0.00167 -0.00201 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 25 4XX 0.00000 -0.00005 -0.00124 0.00112 -0.00652 26 4YY 0.00001 0.00000 -0.00130 0.00112 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00125 0.00106 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69833 -0.68811 -0.11410 32 2S 0.00084 -0.00113 0.03474 -0.03423 -0.00615 33 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01059 0.01063 0.00524 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00189 0.00161 0.00154 39 3PZ 0.00036 -0.00042 -0.00039 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00644 0.00641 0.00087 41 4YY -0.00030 0.00034 -0.00652 0.00642 0.00094 42 4ZZ -0.00041 0.00031 -0.00670 0.00659 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70185 -0.70172 -0.02301 0.02474 0.00257 47 2S 0.03531 -0.03571 -0.00138 0.00123 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00283 -0.00300 -0.00067 52 3PX 0.00104 -0.00116 -0.00165 0.00115 0.00021 53 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00643 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 57 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70162 0.70196 -0.02258 -0.02513 0.00257 62 2S 0.03530 0.03573 -0.00136 -0.00126 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01090 -0.01837 0.00278 0.00305 -0.00067 67 3PX 0.00104 0.00116 -0.00163 -0.00118 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.68626 0.70014 -0.11409 77 2S 0.00084 0.00113 0.03414 0.03483 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01040 -0.01082 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00186 0.00164 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00632 -0.00652 0.00087 86 4YY -0.00030 -0.00034 -0.00640 -0.00653 0.00094 87 4ZZ -0.00041 -0.00031 -0.00659 -0.00671 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00009 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 97 10 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 98 2S 0.00037 0.00020 0.00094 0.00110 0.00008 99 11 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 106 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69481 -0.09472 0.10589 0.07315 -0.07804 2 2S 0.03505 0.18077 -0.20691 -0.14544 0.15889 3 2PX 0.00018 0.05350 0.00090 -0.06342 0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08559 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 6 3S -0.01718 0.11809 -0.15158 -0.09248 0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 -0.02714 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 10 4XX -0.00624 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 16 2 C 1S -0.69471 -0.09472 0.10588 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20689 0.14547 -0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 19 2PY -0.00030 0.02014 -0.03761 -0.08558 0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09250 -0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10185 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02991 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02207 0.16967 34 2PY 0.00014 0.05461 -0.01062 0.02039 -0.00571 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02378 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00747 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00190 -0.01192 0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21508 0.12105 0.20646 48 2PX -0.00004 -0.03693 0.02489 -0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 50 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 51 3S 0.00313 0.13095 0.18365 0.10489 0.20506 52 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06273 0.10245 62 2S 0.00027 0.16567 0.21506 -0.12108 -0.20646 63 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 65 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 66 3S -0.00313 0.13095 0.18363 -0.10491 -0.20506 67 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 68 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 76 6 C 1S -0.10187 -0.09271 0.01520 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02994 -0.24688 0.02807 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 80 2PZ -0.00001 -0.00629 -0.01061 0.00578 0.03167 81 3S 0.00799 0.11312 -0.02381 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 84 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 85 4XX 0.00065 0.00303 0.00195 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04175 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -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 -0.00454 97 10 H 1S 0.00006 0.03672 -0.00651 -0.07585 0.00979 98 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 99 11 H 1S 0.00009 0.04333 0.06717 -0.03749 -0.09614 100 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 101 12 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 102 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 103 13 H 1S -0.00007 0.04002 0.07235 0.03992 0.09785 104 2S -0.00016 0.00579 0.01531 0.00891 0.03809 105 14 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 106 2S 0.00010 0.00153 0.01503 0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 0.06298 -0.02964 0.00779 2 2S -0.11980 -0.01183 -0.13234 0.05836 -0.01357 3 2PX 0.13459 0.19485 0.08086 -0.10986 -0.15816 4 2PY 0.14376 -0.10993 -0.06823 0.02102 -0.22253 5 2PZ 0.00803 -0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 -0.01758 -0.11924 0.09696 -0.01674 7 3PX 0.05081 0.06871 0.05138 -0.02026 -0.06039 8 3PY 0.03556 -0.03500 -0.02467 0.00015 -0.08068 9 3PZ 0.00030 -0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 -0.00226 -0.00445 0.00392 -0.00124 11 4YY -0.00408 -0.00214 0.00883 -0.00341 0.00362 12 4ZZ 0.00435 -0.00015 0.00409 -0.00326 0.00103 13 4XY 0.00691 -0.00126 0.00955 -0.01039 -0.00194 14 4XZ 0.00089 0.00036 0.00405 0.00107 -0.00080 15 4YZ -0.00282 -0.00094 -0.00018 -0.00044 0.00071 16 2 C 1S 0.05787 0.00560 -0.06298 0.02964 0.00779 17 2S -0.11980 -0.01183 0.13234 -0.05836 -0.01357 18 2PX 0.13459 0.19484 -0.08085 0.10985 -0.15817 19 2PY -0.14376 0.10994 -0.06823 0.02102 0.22252 20 2PZ -0.00803 0.02666 -0.00181 0.07401 0.02815 21 3S -0.09809 -0.01758 0.11924 -0.09696 -0.01674 22 3PX 0.05081 0.06871 -0.05137 0.02026 -0.06039 23 3PY -0.03556 0.03501 -0.02467 0.00015 0.08067 24 3PZ -0.00030 0.00776 0.00009 0.03212 0.01111 25 4XX 0.00362 -0.00226 0.00445 -0.00392 -0.00124 26 4YY -0.00408 -0.00214 -0.00883 0.00341 0.00362 27 4ZZ 0.00435 -0.00015 -0.00409 0.00326 0.00103 28 4XY -0.00691 0.00126 0.00955 -0.01039 0.00194 29 4XZ -0.00089 -0.00036 0.00405 0.00107 0.00080 30 4YZ -0.00282 -0.00094 0.00018 0.00044 0.00071 31 3 C 1S -0.10330 0.00586 0.05685 -0.03452 -0.00301 32 2S 0.21140 -0.01185 -0.11852 0.07091 0.00600 33 2PX -0.00130 0.00201 -0.08362 -0.03745 0.27039 34 2PY -0.07478 0.20786 0.10826 -0.03172 -0.04617 35 2PZ -0.00629 0.02125 0.04345 0.07500 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-0.00075 -0.04235 32 2S 0.03658 0.17422 -0.02885 0.20469 0.07118 33 2PX 0.14508 -0.26494 0.33604 -0.40733 -0.19731 34 2PY -0.19884 0.19957 -0.07903 0.19571 0.08635 35 2PZ -0.01228 0.01304 0.02647 -0.02101 -0.00514 36 3S -2.46998 1.09088 -0.24733 0.62010 1.60217 37 3PX 0.07869 -0.46492 1.06728 -1.32641 0.20356 38 3PY -0.93127 0.43688 -0.04524 -0.01374 0.79286 39 3PZ -0.17283 0.04091 0.09425 -0.26720 0.12217 40 4XX -0.20732 0.69293 0.20750 0.12672 0.60749 41 4YY -0.20388 -0.41000 -0.35476 0.05605 -0.49057 42 4ZZ 0.36962 -0.37157 0.02402 -0.08759 -0.19476 43 4XY 0.02914 -0.36435 0.71638 -0.67277 0.03185 44 4XZ -0.01007 -0.02198 0.13996 -0.04594 0.16765 45 4YZ -0.12062 -0.02324 -0.00454 -0.10219 -0.02277 46 4 C 1S 0.02142 0.01296 0.04021 -0.00247 0.04093 47 2S -0.13741 -0.05118 -0.06130 0.00528 0.03379 48 2PX -0.10113 0.07693 0.18149 -0.12325 0.11875 49 2PY -0.24723 0.08381 0.09269 -0.14704 0.06041 50 2PZ 0.05278 0.02015 0.04129 0.00252 0.03274 51 3S 0.26339 -0.13124 -0.78768 0.30383 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4ZZ -0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY 0.09430 0.18077 0.34376 0.14868 -0.35470 74 4XZ 0.10001 0.11252 0.20294 0.08920 -0.04021 75 4YZ -0.35711 -0.17955 -0.05321 -0.18034 0.00546 76 6 C 1S -0.05540 -0.04867 -0.01040 0.00075 0.04235 77 2S -0.03658 0.17422 -0.02885 -0.20469 -0.07118 78 2PX -0.14507 -0.26493 0.33604 0.40732 0.19730 79 2PY -0.19885 -0.19958 0.07905 0.19573 0.08636 80 2PZ -0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S 2.47002 1.09079 -0.24736 -0.62009 -1.60217 82 3PX -0.07865 -0.46490 1.06728 1.32641 -0.20359 83 3PY -0.93129 -0.43687 0.04530 -0.01368 0.79285 84 3PZ -0.17284 -0.04091 -0.09425 -0.26720 0.12217 85 4XX 0.20735 0.69290 0.20755 -0.12667 -0.60749 86 4YY 0.20386 -0.40998 -0.35481 -0.05610 0.49057 87 4ZZ -0.36964 -0.37156 0.02402 0.08759 0.19476 88 4XY 0.02914 0.36441 -0.71635 -0.67277 0.03179 89 4XZ -0.01007 0.02199 -0.13996 -0.04594 0.16765 90 4YZ 0.12063 -0.02325 -0.00455 0.10218 0.02277 91 7 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S 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2PY -0.04557 0.14529 0.06797 0.10166 0.06251 5 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 0.40993 -0.88282 -0.77976 1.70171 7 3PX -0.03368 0.00592 -0.25715 -0.25135 0.31457 8 3PY 0.02298 -0.16194 -0.04601 -0.03370 -0.16259 9 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12496 -0.42554 0.75036 0.44639 -1.00283 11 4YY -0.99224 -0.60424 0.59779 0.35783 -1.16255 12 4ZZ -1.08017 -0.55318 0.67231 0.29695 -0.90421 13 4XY 0.00402 0.05637 0.08100 0.12157 -0.10932 14 4XZ 0.00990 0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 -0.02239 -0.02345 -0.01156 -0.02996 16 2 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 17 2S 1.84344 -0.90976 -0.92897 -0.44111 -1.43540 18 2PX 0.00396 -0.10346 0.15546 0.14678 0.11659 19 2PY 0.04557 0.14528 -0.06797 -0.10165 0.06252 20 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 -0.40993 -0.88282 -0.77982 -1.70168 22 3PX -0.03368 -0.00591 -0.25716 -0.25136 -0.31455 23 3PY -0.02298 -0.16194 0.04600 0.03368 -0.16260 24 3PZ -0.00461 -0.00351 -0.04075 -0.03648 -0.05839 25 4XX -1.12496 0.42554 0.75036 0.44644 1.00282 26 4YY -0.99224 0.60425 0.59778 0.35786 1.16253 27 4ZZ -1.08017 0.55318 0.67230 0.29698 0.90420 28 4XY -0.00402 0.05636 -0.08099 -0.12157 -0.10933 29 4XZ -0.00990 0.00127 0.00351 0.01644 -0.01258 30 4YZ 0.02032 0.02239 -0.02345 -0.01155 0.02996 31 3 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04992 32 2S 1.08276 -1.85280 0.85752 1.52954 0.18191 33 2PX -0.09429 0.00880 0.16063 0.03695 0.17080 34 2PY 0.06784 0.04938 -0.06607 -0.14315 -0.07328 35 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 36 3S 0.22230 -0.87025 0.68220 1.81964 0.47884 37 3PX 0.00211 0.00410 -0.24112 0.06699 -0.25750 38 3PY -0.02901 -0.03267 0.14487 0.44801 0.17132 39 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02370 40 4XX -0.52891 1.15413 -0.59310 -1.26208 -0.25500 41 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19079 42 4ZZ -0.59618 1.15499 -0.55077 -1.00192 -0.15759 43 4XY -0.04327 -0.03134 0.15124 0.00858 0.14817 44 4XZ 0.00964 0.00203 0.02212 -0.02881 0.01503 45 4YZ 0.00280 0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.09182 0.10198 -0.27309 0.21537 -0.24995 47 2S 0.56275 -0.45018 1.48977 -1.14849 1.36347 48 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 50 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 -0.59237 1.05837 -1.36806 1.65955 52 3PX 0.09426 -0.02885 0.00747 0.27253 0.00208 53 3PY -0.08626 -0.16052 -0.09274 0.05035 0.12195 54 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 55 4XX -0.31971 0.24234 -1.00337 0.93024 -0.91211 56 4YY -0.31004 0.37256 -0.91112 0.77928 -1.07320 57 4ZZ -0.35849 0.38353 -1.05724 0.78601 -0.94062 58 4XY 0.04584 -0.07325 0.03003 0.10514 -0.00160 59 4XZ 0.01899 -0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 62 2S 0.56275 0.45020 1.48976 -1.14854 -1.36343 63 2PX -0.04827 -0.04792 0.01424 -0.08877 -0.02108 64 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 65 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 66 3S 0.30116 0.59238 1.05837 -1.36812 -1.65949 67 3PX 0.09425 0.02886 0.00747 0.27254 -0.00209 68 3PY 0.08627 -0.16051 0.09274 -0.05033 0.12195 69 3PZ 0.07184 -0.04363 -0.03896 0.06535 -0.01082 70 4XX -0.31970 -0.24234 -1.00337 0.93029 0.91207 71 4YY -0.31004 -0.37258 -0.91111 0.77931 1.07317 72 4ZZ -0.35849 -0.38355 -1.05723 0.78604 0.94059 73 4XY -0.04584 -0.07324 -0.03003 -0.10513 -0.00160 74 4XZ -0.01899 -0.03494 -0.02542 -0.04737 0.00440 75 4YZ -0.00737 0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15423 -0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 1.85281 0.85750 1.52954 -0.18197 78 2PX -0.09429 -0.00880 0.16063 0.03694 -0.17079 79 2PY -0.06785 0.04938 0.06608 0.14314 -0.07329 80 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 81 3S 0.22231 0.87026 0.68219 1.81963 -0.47891 82 3PX 0.00211 -0.00410 -0.24111 0.06701 0.25749 83 3PY 0.02901 -0.03267 -0.14487 -0.44801 0.17135 84 3PZ -0.01189 -0.00615 -0.02046 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0.08200 -0.26727 0.14748 -0.26726 105 14 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 106 2S -0.09994 0.17780 -0.32740 0.21301 -0.29341 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.20181 2 2S 1.09517 3 2PX -0.15666 4 2PY 0.02336 5 2PZ 0.01227 6 3S 2.08013 7 3PX 0.55753 8 3PY -0.36123 9 3PZ -0.08319 10 4XX -0.86512 11 4YY -1.01232 12 4ZZ -0.71546 13 4XY -0.14876 14 4XZ -0.00524 15 4YZ -0.04613 16 2 C 1S 0.20181 17 2S -1.09517 18 2PX 0.15666 19 2PY 0.02337 20 2PZ 0.01228 21 3S -2.08013 22 3PX -0.55751 23 3PY -0.36125 24 3PZ -0.08320 25 4XX 0.86513 26 4YY 1.01231 27 4ZZ 0.71546 28 4XY -0.14876 29 4XZ -0.00524 30 4YZ 0.04613 31 3 C 1S -0.16089 32 2S 0.92108 33 2PX 0.09238 34 2PY -0.11559 35 2PZ -0.00896 36 3S 1.89205 37 3PX 0.06216 38 3PY 0.49221 39 3PZ 0.07187 40 4XX -0.91520 41 4YY -0.65584 42 4ZZ -0.57211 43 4XY 0.01870 44 4XZ -0.06603 45 4YZ 0.00214 46 4 C 1S 0.24732 47 2S -1.28129 48 2PX -0.05883 49 2PY 0.01889 50 2PZ -0.04634 51 3S -2.45932 52 3PX 0.23203 53 3PY -0.19083 54 3PZ 0.16297 55 4XX 0.99266 56 4YY 1.08152 57 4ZZ 0.87873 58 4XY 0.08129 59 4XZ 0.01537 60 4YZ -0.03348 61 5 C 1S -0.24732 62 2S 1.28129 63 2PX 0.05883 64 2PY 0.01889 65 2PZ -0.04634 66 3S 2.45932 67 3PX -0.23203 68 3PY -0.19084 69 3PZ 0.16296 70 4XX -0.99267 71 4YY -1.08152 72 4ZZ -0.87873 73 4XY 0.08129 74 4XZ 0.01537 75 4YZ 0.03348 76 6 C 1S 0.16089 77 2S -0.92108 78 2PX -0.09238 79 2PY -0.11559 80 2PZ -0.00896 81 3S -1.89205 82 3PX -0.06218 83 3PY 0.49220 84 3PZ 0.07187 85 4XX 0.91519 86 4YY 0.65584 87 4ZZ 0.57211 88 4XY 0.01872 89 4XZ -0.06603 90 4YZ -0.00214 91 7 H 1S 0.06611 92 2S -0.04924 93 8 H 1S -0.06611 94 2S 0.04924 95 9 H 1S 0.03558 96 2S -0.08995 97 10 H 1S -0.03558 98 2S 0.08995 99 11 H 1S -0.03138 100 2S -0.22426 101 12 H 1S -0.00601 102 2S -0.30359 103 13 H 1S 0.00601 104 2S 0.30359 105 14 H 1S 0.03138 106 2S 0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY -0.00385 0.00258 0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 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-0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25607 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56639 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028051 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 11 H -0.007369 0.003809 0.001472 -0.036899 0.359875 -0.041263 12 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 -0.035830 -0.007369 0.003142 2 C -0.047882 0.361585 -0.035830 0.005068 0.003809 0.000777 3 C 0.005827 -0.050021 0.361438 0.000278 0.001472 0.003799 4 C -0.000093 0.006482 -0.051529 0.003777 -0.036899 -0.032908 5 C 0.006482 -0.000093 0.003777 -0.051529 0.359875 0.364904 6 C -0.050021 0.005827 0.000278 0.361438 -0.041263 -0.029602 7 H 0.614979 -0.005102 -0.000167 -0.008025 -0.000178 -0.000148 8 H -0.005102 0.614979 -0.008026 -0.000167 0.000007 0.000009 9 H -0.000167 -0.008026 0.600692 0.000013 0.000035 -0.000140 10 H -0.008025 -0.000167 0.000013 0.600692 0.002543 -0.004162 11 H -0.000178 0.000007 0.000035 0.002543 0.606490 -0.037742 12 H -0.000148 0.000009 -0.000140 -0.004162 -0.037742 0.599606 13 H 0.000009 -0.000148 -0.004162 -0.000140 -0.006978 -0.000081 14 H 0.000007 -0.000178 0.002542 0.000035 0.006698 -0.006978 13 14 1 C 0.000777 0.003809 2 C 0.003142 -0.007369 3 C -0.029602 -0.041263 4 C 0.364904 0.359874 5 C -0.032908 -0.036899 6 C 0.003799 0.001472 7 H 0.000009 0.000007 8 H -0.000148 -0.000178 9 H -0.004162 0.002542 10 H -0.000140 0.000035 11 H -0.006978 0.006698 12 H -0.000081 -0.006978 13 H 0.599606 -0.037742 14 H -0.037742 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.126011 11 H 0.149503 12 H 0.139524 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000928 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029414 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.002467 11 H -0.043327 12 H -0.031001 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0001 XXXZ= -0.0002 YYYX= -0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609319967D+02 E-N=-9.769113056058D+02 KE= 2.310703015943D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482374 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671700 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743273 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703015943D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5879 -7.8224 -4.9412 -0.0004 -0.0003 0.0006 Low frequencies --- 189.1876 300.9958 480.9316 Diagonal vibrational polarizability: 0.9949494 1.1421433 3.9889875 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1876 300.9954 480.9316 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 11 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 12 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 13 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 14 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3751 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 11 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 12 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 13 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 14 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7737 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 11 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 12 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 13 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 14 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 10 11 12 A A A Frequencies -- 938.2281 971.2254 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 11 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 12 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 13 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 14 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6114 1053.4391 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 11 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 12 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 13 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 14 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.01 0.01 0.00 0.01 0.01 0.00 2 6 0.01 -0.06 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 3 6 0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.06 -0.13 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.05 5 6 -0.06 0.13 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.05 6 6 0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.16 0.34 -0.04 0.22 0.39 0.03 0.04 0.07 -0.05 8 1 0.16 -0.34 0.04 0.22 -0.39 -0.03 -0.04 0.07 -0.05 9 1 0.16 0.05 -0.04 -0.42 0.02 -0.04 0.13 0.01 -0.07 10 1 0.16 -0.05 0.04 -0.42 -0.02 0.04 -0.13 0.01 -0.07 11 1 -0.21 0.26 -0.04 0.05 -0.01 -0.01 0.37 -0.47 0.00 12 1 -0.18 0.38 -0.09 0.16 -0.30 0.04 -0.20 0.23 0.05 13 1 -0.18 -0.38 0.09 0.16 0.30 -0.04 0.20 0.23 0.05 14 1 -0.21 -0.26 0.04 0.05 0.01 0.01 -0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 10 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 11 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 12 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 13 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 14 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4019 1418.5325 1456.0628 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 11 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 12 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 13 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 14 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4705 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 0.04 -0.03 0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 0.01 0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 -0.01 0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 -0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 11 1 0.42 0.24 0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 12 1 0.16 0.10 -0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 13 1 -0.16 0.10 -0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 14 1 -0.42 0.24 0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 28 29 30 A A A Frequencies -- 1724.2955 2979.8672 2991.0243 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 12 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 13 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 14 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6361 3075.9603 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9963 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 5 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 11 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 12 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 0.02 0.01 0.01 13 1 0.53 -0.34 -0.29 -0.53 0.34 0.29 -0.02 0.01 0.01 14 1 -0.03 0.01 -0.16 0.02 -0.01 0.04 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 13 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03718 358.00153 674.92228 X 1.00000 0.00013 0.00000 Y -0.00013 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125766 Total V=0 0.994791D+13 12.997732 29.928384 Vib (Bot) 0.110805D-55 -55.955440 -128.842161 Vib (Bot) 1 0.105821D+01 0.024570 0.056574 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211988 Vib (V=0) 1 0.167038D+01 0.222816 0.513054 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007776 0.000016568 0.000001080 2 6 0.000007801 -0.000016573 -0.000000964 3 6 -0.000016654 -0.000000169 0.000000943 4 6 0.000018396 0.000010459 0.000007108 5 6 0.000018349 -0.000010535 -0.000007293 6 6 -0.000016671 -0.000000070 -0.000000725 7 1 -0.000001258 -0.000001953 -0.000001840 8 1 -0.000001289 0.000002012 0.000001813 9 1 -0.000001311 0.000000284 0.000003048 10 1 -0.000001324 -0.000000205 -0.000003236 11 1 -0.000001304 0.000002130 0.000004191 12 1 -0.000005551 -0.000000672 -0.000000955 13 1 -0.000005539 0.000000626 0.000001045 14 1 -0.000001419 -0.000001900 -0.000004215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018396 RMS 0.000007530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012431 RMS 0.000003228 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018616 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A13 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A14 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00013 -0.00013 -2.92104 D3 -2.92090 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D6 3.10505 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03375 0.00000 0.00000 0.00001 0.00001 0.03376 D10 3.10504 0.00000 0.00000 0.00001 0.00001 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52509 0.00000 0.00000 0.00022 0.00022 -0.52487 D14 -2.67433 0.00000 0.00000 0.00023 0.00023 -2.67410 D15 1.58536 0.00000 0.00000 0.00029 0.00029 1.58566 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D18 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D19 0.73682 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D21 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D22 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D25 -1.36247 0.00000 0.00000 -0.00036 -0.00036 -1.36283 D26 2.82143 0.00000 0.00000 -0.00039 -0.00039 2.82103 D27 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D28 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68531 0.00000 0.00000 0.00024 0.00024 2.68555 D30 1.58535 0.00000 0.00000 0.00031 0.00031 1.58566 D31 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D32 -2.67434 0.00000 0.00000 0.00025 0.00025 -2.67410 D33 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.645587D-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(4,13) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 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(5,12) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,13) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4324 -DE/DX = 0.0 ! ! A13 A(5,4,13) 109.945 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5318 -DE/DX = 0.0 ! ! A15 A(13,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9049 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5315 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.9452 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,12) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,12) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,10) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3559 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3555 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9343 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 177.9062 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.9169 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.934 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9057 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9171 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0855 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -153.2279 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 90.8347 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8577 -DE/DX = 0.0 ! ! D17 D(9,3,4,13) 30.7152 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) -85.2222 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -78.0635 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) 165.8783 -DE/DX = 0.0 ! ! D22 D(13,4,5,6) 165.878 -DE/DX = 0.0 ! ! D23 D(13,4,5,11) 45.5976 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) -70.4606 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -78.0637 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) 161.6558 -DE/DX = 0.0 ! ! D27 D(14,4,5,12) 45.5976 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0858 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) 153.8571 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) 90.834 -DE/DX = 0.0 ! ! D31 D(11,5,6,10) -85.2231 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -153.2286 -DE/DX = 0.0 ! ! D33 D(12,5,6,10) 30.7144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C6H8|LH3115|20-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||ex2_cyclohexadiene_optmin_B3LYP_+pop_test2||0,1|C,-1.25181041 82,0.7243294676,0.1185629194|C,-1.2522273721,-0.7235498005,-0.11875759 25|C,-0.1059091731,-1.423430991,-0.0927662334|C,1.2032022057,-0.736477 7002,0.2253995055|C,1.2036806332,0.7357762971,-0.2251999814|C,-0.10506 62277,1.423519415,0.0927592711|H,-2.2023749675,1.2221411438,0.29698059 9|H,-2.2030628243,-1.2207899837,-0.2973252332|H,-0.1082578561,-2.50198 47464,-0.2349460317|H,-0.1067862528,2.502073094,0.234947627|H,1.369578 6193,0.7880330347,-1.3150568052|H,2.0456491481,1.2671356519,0.23390226 18|H,2.0449207828,-1.2683426596,-0.2335758212|H,1.3689017026,-0.788840 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9,0.00016507,-0.00080420,-0.00017526,-0.00063745,-0.00014445,0.0001245 6,-0.00009818,0.00003223,0.00263235,0.00099364,0.00063162,-0.00002733, 0.00116371,-0.00110989,0.00011632,-0.01513239,0.03819202,-0.01190546,0 .31086605||-0.00000778,-0.00001657,-0.00000108,-0.00000780,0.00001657, 0.00000096,0.00001665,0.00000017,-0.00000094,-0.00001840,-0.00001046,- 0.00000711,-0.00001835,0.00001054,0.00000729,0.00001667,0.00000007,0.0 0000073,0.00000126,0.00000195,0.00000184,0.00000129,-0.00000201,-0.000 00181,0.00000131,-0.00000028,-0.00000305,0.00000132,0.00000020,0.00000 324,0.00000130,-0.00000213,-0.00000419,0.00000555,0.00000067,0.0000009 5,0.00000554,-0.00000063,-0.00000104,0.00000142,0.00000190,0.00000421| ||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 19:14:18 2018.