Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10400. 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. 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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 19-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optim isation diene ex 2 B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------------- Optimisation diene ex 2 B3LYP ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27119 0.72793 0.08046 C 1.27119 -0.72794 -0.08046 C 0.1209 -1.41901 -0.04882 C -1.20204 -0.74788 0.18476 C -1.20204 0.74789 -0.18476 C 0.1209 1.41901 0.04882 H -1.46175 0.86591 -1.25964 H -2.00164 1.2663 0.3792 H -2.00164 -1.26629 -0.3792 H -1.46175 -0.8659 1.25964 H 0.08761 -2.49972 -0.15958 H 0.08761 2.49972 0.15958 H 2.23554 1.2082 0.22651 H 2.23554 -1.20821 -0.22651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5017 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5407 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5017 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.1121 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6067 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 116.9904 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 122.4027 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6067 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 116.9905 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 122.4027 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9052 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 122.396 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 115.6735 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3634 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 110.3463 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 107.9771 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 109.4118 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 109.5625 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 105.8992 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3635 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 109.5625 calculate D2E/DX2 analytically ! ! A18 A(4,5,8) 109.4118 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 107.9771 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 110.3463 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 105.8992 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9052 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.3959 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6736 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.6651 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 169.1939 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 169.194 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) -10.9469 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5642 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6565 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) 178.5845 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,12) 0.4922 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5642 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -179.6564 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 178.5846 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.4924 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4294 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 146.5445 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) -98.1467 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,5) -158.3579 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,9) -35.2428 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,10) 80.066 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6689 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) 88.015 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) -156.2971 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -156.297 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,7) -35.6131 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 80.0748 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 88.015 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,7) -151.3011 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,8) -35.6131 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4294 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3578 calculate D2E/DX2 analytically ! ! D30 D(7,5,6,1) -98.1467 calculate D2E/DX2 analytically ! ! D31 D(7,5,6,12) 80.0661 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,1) 146.5445 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,12) -35.2427 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.271189 0.727934 0.080457 2 6 0 1.271189 -0.727935 -0.080457 3 6 0 0.120895 -1.419014 -0.048818 4 6 0 -1.202044 -0.747884 0.184759 5 6 0 -1.202043 0.747885 -0.184759 6 6 0 0.120896 1.419014 0.048818 7 1 0 -1.461748 0.865906 -1.259637 8 1 0 -2.001643 1.266296 0.379203 9 1 0 -2.001644 -1.266294 -0.379204 10 1 0 -1.461750 -0.865904 1.259637 11 1 0 0.087608 -2.499719 -0.159579 12 1 0 0.087611 2.499719 0.159580 13 1 0 2.235539 1.208203 0.226508 14 1 0 2.235538 -1.208205 -0.226509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464735 0.000000 3 C 2.439113 1.342299 0.000000 4 C 2.881978 2.487493 1.501713 0.000000 5 C 2.487492 2.881979 2.542459 1.540736 0.000000 6 C 1.342299 2.439114 2.839707 2.542459 1.501712 7 H 3.046938 3.376350 3.031782 2.181294 1.112087 8 H 3.330242 3.860010 3.449530 2.175796 1.107323 9 H 3.860009 3.330243 2.153520 1.107323 2.175796 10 H 3.376350 3.046940 2.126676 1.112088 2.181294 11 H 3.446190 2.132215 1.086876 2.202430 3.494391 12 H 2.132215 3.446190 3.924412 3.494391 2.202430 13 H 1.087180 2.184680 3.383754 3.955376 3.492564 14 H 2.184681 1.087180 2.132541 3.492565 3.955375 6 7 8 9 10 6 C 0.000000 7 H 2.126675 0.000000 8 H 2.153520 1.771326 0.000000 9 H 3.449530 2.369162 2.643708 0.000000 10 H 3.031782 3.057108 2.369161 1.771326 0.000000 11 H 3.924412 3.864979 4.340291 2.436092 2.661585 12 H 1.086876 2.661585 2.436093 4.340291 3.864979 13 H 2.132541 3.999466 4.240330 4.944061 4.363396 14 H 3.383755 4.363395 4.944062 4.240330 3.999467 11 12 13 14 11 H 0.000000 12 H 5.009615 0.000000 13 H 4.302483 2.507207 0.000000 14 H 2.507208 4.302482 2.458506 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 1.271188 0.727935 0.080457 2 6 0 1.271190 -0.727934 -0.080457 3 6 0 0.120896 -1.419014 -0.048818 4 6 0 -1.202043 -0.747885 0.184759 5 6 0 -1.202044 0.747884 -0.184759 6 6 0 0.120895 1.419014 0.048818 7 1 0 -1.461749 0.865905 -1.259637 8 1 0 -2.001644 1.266294 0.379203 9 1 0 -2.001643 -1.266296 -0.379204 10 1 0 -1.461749 -0.865905 1.259637 11 1 0 0.087610 -2.499719 -0.159579 12 1 0 0.087609 2.499719 0.159580 13 1 0 2.235538 1.208205 0.226508 14 1 0 2.235539 -1.208203 -0.226509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831166 5.0090662 2.6464201 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.402197803501 1.375597809078 0.152041738422 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 2.402197803501 1.375597809078 0.152041738422 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 2.402197803501 1.375597809078 0.152041738422 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.402197803501 1.375597809078 0.152041738422 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.402200085083 -1.375595886280 -0.152041652525 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 2.402200085083 -1.375595886280 -0.152041652525 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 2.402200085083 -1.375595886280 -0.152041652525 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.402200085083 -1.375595886280 -0.152041652525 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.228460535815 -2.681547735164 -0.092252607407 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 0.228460535815 -2.681547735164 -0.092252607407 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 0.228460535815 -2.681547735164 -0.092252607407 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.228460535815 -2.681547735164 -0.092252607407 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.271532916467 -1.413297908861 0.349143953534 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 -2.271532916467 -1.413297908861 0.349143953534 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 -2.271532916467 -1.413297908861 0.349143953534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.271532916467 -1.413297908861 0.349143953534 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.271533370853 1.413295859200 -0.349143867637 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 -2.271533370853 1.413295859200 -0.349143867637 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 -2.271533370853 1.413295859200 -0.349143867637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.271533370853 1.413295859200 -0.349143867637 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.228457977892 2.681547942297 0.092252693304 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 0.228457977892 2.681547942297 0.092252693304 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 0.228457977892 2.681547942297 0.092252693304 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.228457977892 2.681547942297 0.092252693304 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.762304881152 1.636322820130 -2.380368913901 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.762304881152 1.636322820130 -2.380368913901 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.782559199142 2.392949420373 0.716589861717 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 -3.782559199142 2.392949420373 0.716589861717 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.782557119890 -2.392952086512 -0.716591665546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.782557119890 -2.392952086512 -0.716591665546 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.762305946578 -1.636323794065 2.380368999798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.762305946578 -1.636323794065 2.380368999798 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.165558915669 -4.723784267770 -0.301560563611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.165558915669 -4.723784267770 -0.301560563611 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.165556749919 4.723784370573 0.301562539234 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 0.165556749919 4.723784370573 0.301562539234 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.224554447089 2.283176200485 0.428038129856 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 4.224554447089 2.283176200485 0.428038129856 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.224556344265 -2.283173144829 -0.428039933685 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 4.224556344265 -2.283173144829 -0.428039933685 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 218.3750248578 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417420450 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 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= 0. 39 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 9.85D-02 1.55D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 3.06D-02 8.14D-02. 39 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 1.99D-04 2.41D-03. 39 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 3.09D-07 7.35D-05. 39 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 2.57D-10 2.11D-06. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 2.07D-13 6.05D-08. 1 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.30D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.22D-15 Solved reduced A of dimension 216 with 39 vectors. 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 -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73570 -0.73539 -0.61221 Alpha occ. eigenvalues -- -0.58445 -0.50004 -0.47833 -0.44084 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38386 -0.36358 -0.32910 -0.31183 Alpha occ. eigenvalues -- -0.30069 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09754 0.13411 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16857 0.17484 0.19442 0.21599 Alpha virt. eigenvalues -- 0.23692 0.26268 0.26648 0.34702 0.42522 Alpha virt. eigenvalues -- 0.48710 0.50159 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58823 0.60852 0.61082 0.63701 0.64828 Alpha virt. eigenvalues -- 0.65612 0.66083 0.71690 0.73291 0.76724 Alpha virt. eigenvalues -- 0.83292 0.85242 0.85691 0.86747 0.87674 Alpha virt. eigenvalues -- 0.90706 0.91014 0.93846 0.94475 0.96800 Alpha virt. eigenvalues -- 1.04694 1.06101 1.07630 1.16825 1.23553 Alpha virt. eigenvalues -- 1.34780 1.36554 1.41145 1.49503 1.51540 Alpha virt. eigenvalues -- 1.58329 1.62064 1.72418 1.75262 1.85144 Alpha virt. eigenvalues -- 1.87237 1.87533 1.93259 1.96224 2.00909 Alpha virt. eigenvalues -- 2.04286 2.06395 2.16607 2.19668 2.21817 Alpha virt. eigenvalues -- 2.23962 2.33842 2.36179 2.39475 2.51288 Alpha virt. eigenvalues -- 2.53998 2.56758 2.61862 2.67862 2.69154 Alpha virt. eigenvalues -- 2.74931 2.96031 3.20044 4.09493 4.16572 Alpha virt. eigenvalues -- 4.17129 4.36369 4.39079 4.62029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17819 1 1 C 1S 0.00049 0.00100 0.11672 0.10549 0.69191 2 2S -0.00012 0.00018 0.00531 0.00486 0.03439 3 2PX 0.00011 0.00000 0.00024 0.00024 -0.00010 4 2PY 0.00001 -0.00004 -0.00004 -0.00019 0.00007 5 2PZ 0.00000 0.00005 0.00002 0.00000 0.00000 6 3S 0.00038 -0.00280 0.00224 0.00352 -0.00820 7 3PX -0.00013 0.00131 -0.00156 -0.00239 0.00130 8 3PY 0.00035 0.00147 0.00024 0.00019 -0.00070 9 3PZ 0.00001 0.00014 -0.00018 -0.00017 0.00010 10 4XX 0.00000 0.00005 -0.00127 -0.00117 -0.00650 11 4YY 0.00002 0.00002 -0.00132 -0.00118 -0.00680 12 4ZZ -0.00010 0.00005 -0.00127 -0.00112 -0.00676 13 4XY -0.00004 -0.00001 0.00007 0.00001 -0.00007 14 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 15 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 16 2 C 1S 0.00049 -0.00100 0.11861 -0.10336 0.69201 17 2S -0.00012 -0.00018 0.00540 -0.00476 0.03440 18 2PX 0.00011 0.00000 0.00024 -0.00023 -0.00010 19 2PY -0.00001 -0.00004 0.00004 -0.00019 -0.00007 20 2PZ 0.00000 0.00005 -0.00002 0.00000 0.00000 21 3S 0.00038 0.00280 0.00231 -0.00347 -0.00820 22 3PX -0.00013 -0.00131 -0.00160 0.00236 0.00130 23 3PY -0.00035 0.00147 -0.00025 0.00019 0.00070 24 3PZ -0.00001 0.00014 0.00018 -0.00017 -0.00010 25 4XX 0.00000 -0.00005 -0.00129 0.00115 -0.00650 26 4YY 0.00002 -0.00002 -0.00134 0.00116 -0.00680 27 4ZZ -0.00010 -0.00005 -0.00129 0.00110 -0.00676 28 4XY 0.00004 -0.00001 -0.00007 0.00000 0.00007 29 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 30 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00002 31 3 C 1S 0.01565 -0.01658 0.69810 -0.68767 -0.11804 32 2S 0.00050 -0.00063 0.03471 -0.03429 -0.00635 33 2PX 0.00015 -0.00007 -0.00010 0.00013 -0.00021 34 2PY -0.00014 0.00001 0.00009 -0.00012 -0.00021 35 2PZ 0.00000 0.00003 0.00002 -0.00004 -0.00002 36 3S 0.00313 -0.00515 -0.01031 0.01128 0.00525 37 3PX -0.00192 0.00167 0.00010 -0.00006 0.00117 38 3PY 0.00123 -0.00216 -0.00161 0.00203 0.00155 39 3PZ 0.00025 -0.00037 -0.00029 0.00021 0.00010 40 4XX -0.00044 0.00041 -0.00644 0.00639 0.00090 41 4YY -0.00023 0.00027 -0.00654 0.00643 0.00098 42 4ZZ -0.00033 0.00025 -0.00674 0.00658 0.00101 43 4XY 0.00008 -0.00011 0.00012 -0.00010 -0.00002 44 4XZ 0.00002 -0.00005 -0.00001 0.00003 0.00001 45 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 46 4 C 1S 0.70204 -0.70199 -0.01586 0.01657 0.00214 47 2S 0.03526 -0.03578 -0.00101 0.00092 0.00006 48 2PX 0.00006 -0.00004 -0.00020 0.00012 -0.00004 49 2PY -0.00004 -0.00005 -0.00003 -0.00012 0.00001 50 2PZ 0.00003 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01080 0.01910 0.00267 -0.00363 -0.00062 52 3PX -0.00093 0.00150 0.00154 -0.00155 -0.00027 53 3PY 0.00118 0.00224 -0.00009 0.00016 -0.00001 54 3PZ -0.00016 -0.00088 0.00014 0.00072 0.00013 55 4XX -0.00643 0.00621 -0.00009 0.00008 0.00004 56 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 57 4ZZ -0.00634 0.00613 0.00006 -0.00012 -0.00004 58 4XY 0.00003 0.00001 0.00015 -0.00012 -0.00004 59 4XZ 0.00002 -0.00006 0.00004 -0.00002 -0.00002 60 4YZ 0.00009 0.00002 -0.00005 0.00002 0.00002 61 5 C 1S 0.70181 0.70222 -0.01556 -0.01685 0.00214 62 2S 0.03525 0.03579 -0.00099 -0.00094 0.00006 63 2PX 0.00006 0.00004 -0.00020 -0.00012 -0.00004 64 2PY 0.00004 -0.00005 0.00004 -0.00012 -0.00001 65 2PZ -0.00003 0.00003 0.00001 -0.00012 0.00002 66 3S -0.01079 -0.01911 0.00261 0.00368 -0.00062 67 3PX -0.00093 -0.00150 0.00151 0.00157 -0.00027 68 3PY -0.00118 0.00224 0.00009 0.00016 0.00001 69 3PZ 0.00016 -0.00088 -0.00016 0.00072 -0.00013 70 4XX -0.00642 -0.00621 -0.00009 -0.00008 0.00004 71 4YY -0.00663 -0.00604 -0.00003 -0.00002 0.00002 72 4ZZ -0.00634 -0.00613 0.00006 0.00012 -0.00004 73 4XY -0.00003 0.00001 -0.00014 -0.00012 0.00004 74 4XZ -0.00002 -0.00006 -0.00004 -0.00002 0.00002 75 4YZ 0.00009 -0.00002 -0.00005 -0.00002 0.00002 76 6 C 1S 0.01564 0.01659 0.68552 0.70020 -0.11802 77 2S 0.00050 0.00063 0.03408 0.03492 -0.00635 78 2PX 0.00015 0.00007 -0.00010 -0.00013 -0.00021 79 2PY 0.00014 0.00001 -0.00009 -0.00012 0.00021 80 2PZ 0.00000 0.00003 -0.00002 -0.00004 0.00002 81 3S 0.00313 0.00515 -0.01010 -0.01146 0.00525 82 3PX -0.00192 -0.00167 0.00010 0.00006 0.00117 83 3PY -0.00123 -0.00216 0.00157 0.00206 -0.00155 84 3PZ -0.00025 -0.00037 0.00029 0.00021 -0.00010 85 4XX -0.00044 -0.00041 -0.00632 -0.00651 0.00090 86 4YY -0.00023 -0.00027 -0.00642 -0.00655 0.00098 87 4ZZ -0.00033 -0.00025 -0.00662 -0.00670 0.00100 88 4XY -0.00008 -0.00011 -0.00012 -0.00010 0.00002 89 4XZ -0.00002 -0.00005 0.00001 0.00003 -0.00001 90 4YZ -0.00004 0.00004 0.00001 0.00002 0.00000 91 7 H 1S -0.00007 0.00025 -0.00020 -0.00011 0.00001 92 2S 0.00205 0.00191 0.00016 0.00052 -0.00008 93 8 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 94 2S 0.00177 0.00206 0.00039 -0.00010 0.00007 95 9 H 1S -0.00006 -0.00018 -0.00001 0.00010 0.00002 96 2S 0.00177 -0.00206 0.00039 0.00011 0.00007 97 10 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 98 2S 0.00205 -0.00191 0.00017 -0.00051 -0.00008 99 11 H 1S -0.00008 0.00004 -0.00029 0.00029 0.00004 100 2S 0.00035 -0.00029 0.00107 -0.00097 0.00009 101 12 H 1S -0.00008 -0.00004 -0.00029 -0.00029 0.00004 102 2S 0.00035 0.00029 0.00105 0.00099 0.00009 103 13 H 1S -0.00003 -0.00007 -0.00006 -0.00001 -0.00032 104 2S 0.00011 -0.00040 0.00052 0.00052 0.00115 105 14 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 106 2S 0.00011 0.00040 0.00053 -0.00051 0.00115 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73570 -0.73539 -0.61221 1 1 C 1S 0.69439 -0.09458 0.10666 -0.07111 -0.08168 2 2S 0.03508 0.18047 -0.20839 0.14123 0.16628 3 2PX -0.00019 -0.05321 -0.00149 -0.06320 -0.01276 4 2PY -0.00030 -0.02129 0.04048 0.08252 0.10011 5 2PZ -0.00003 -0.00607 0.00474 0.00072 0.01326 6 3S -0.01776 0.11776 -0.15104 0.09258 0.12216 7 3PX 0.00407 -0.00428 -0.01017 0.01016 0.02883 8 3PY 0.00310 -0.00420 0.00770 0.01912 0.02990 9 3PZ 0.00057 -0.00032 0.00006 0.00161 0.00663 10 4XX -0.00622 0.00286 0.00108 0.00650 0.00383 11 4YY -0.00607 0.00287 -0.00517 -0.00716 -0.00766 12 4ZZ -0.00650 -0.01027 0.01054 -0.00639 -0.00662 13 4XY -0.00016 -0.00053 -0.00090 -0.00511 0.00013 14 4XZ 0.00000 0.00116 -0.00116 0.00108 0.00079 15 4YZ 0.00006 0.00143 -0.00213 -0.00023 -0.00007 16 2 C 1S -0.69428 -0.09458 0.10666 0.07111 0.08168 17 2S -0.03508 0.18047 -0.20840 -0.14122 -0.16628 18 2PX 0.00019 -0.05321 -0.00148 0.06320 0.01276 19 2PY -0.00030 0.02129 -0.04047 0.08252 0.10011 20 2PZ -0.00003 0.00607 -0.00474 0.00072 0.01326 21 3S 0.01776 0.11776 -0.15104 -0.09257 -0.12216 22 3PX -0.00407 -0.00428 -0.01018 -0.01016 -0.02883 23 3PY 0.00310 0.00420 -0.00770 0.01912 0.02990 24 3PZ 0.00057 0.00032 -0.00006 0.00161 0.00663 25 4XX 0.00622 0.00286 0.00107 -0.00650 -0.00383 26 4YY 0.00607 0.00287 -0.00517 0.00716 0.00766 27 4ZZ 0.00650 -0.01027 0.01054 0.00639 0.00662 28 4XY -0.00016 0.00053 0.00090 -0.00511 0.00013 29 4XZ 0.00000 -0.00116 0.00116 0.00108 0.00079 30 4YZ -0.00006 0.00143 -0.00213 0.00023 0.00007 31 3 C 1S 0.10478 -0.09345 0.01371 0.12703 0.01630 32 2S 0.00569 0.17798 -0.02666 -0.24752 -0.03185 33 2PX 0.00014 0.00900 -0.11131 -0.01546 -0.17696 34 2PY 0.00015 0.05393 -0.01227 -0.01930 -0.00991 35 2PZ -0.00001 0.00480 0.00838 -0.00447 0.02485 36 3S -0.00857 0.11453 -0.02388 -0.19630 -0.04514 37 3PX -0.00106 -0.00190 -0.01988 0.00160 -0.04358 38 3PY -0.00328 0.00371 -0.00462 0.00224 -0.00773 39 3PZ -0.00016 0.00038 0.00141 -0.00040 0.00630 40 4XX -0.00067 0.00322 0.00218 -0.00281 0.00229 41 4YY -0.00078 0.00207 -0.00012 -0.00072 -0.00003 42 4ZZ -0.00089 -0.00996 0.00166 0.01209 0.00186 43 4XY 0.00005 0.00092 -0.00963 -0.00153 -0.00825 44 4XZ -0.00003 -0.00143 -0.00122 0.00184 -0.00178 45 4YZ 0.00001 0.00130 0.00062 -0.00177 0.00138 46 4 C 1S -0.00159 -0.08891 -0.11036 0.06496 -0.09968 47 2S -0.00028 0.16584 0.21366 -0.12524 0.20103 48 2PX 0.00004 0.03813 -0.02304 -0.04492 -0.01752 49 2PY 0.00000 0.01951 0.03974 0.06590 -0.09940 50 2PZ 0.00002 -0.01078 -0.00825 0.00043 0.02962 51 3S 0.00343 0.13043 0.18390 -0.10937 0.19907 52 3PX 0.00111 0.00741 -0.01052 -0.00691 -0.01096 53 3PY 0.00059 0.00398 0.00529 0.01485 -0.03772 54 3PZ -0.00049 0.00117 -0.00155 -0.00203 0.01321 55 4XX -0.00009 0.00180 -0.00533 -0.00610 -0.00042 56 4YY -0.00005 0.00131 0.00352 0.00675 -0.01030 57 4ZZ -0.00004 -0.00319 0.00002 0.00075 0.00399 58 4XY 0.00001 -0.00046 0.00175 0.00408 0.00252 59 4XZ -0.00002 -0.00095 0.00126 0.00099 0.00146 60 4YZ -0.00004 -0.00087 -0.00149 -0.00243 0.00407 61 5 C 1S 0.00159 -0.08891 -0.11036 -0.06495 0.09968 62 2S 0.00028 0.16584 0.21367 0.12522 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0.01188 -0.06261 60 4YZ -0.09861 0.22986 0.22121 0.04320 -0.24254 61 5 C 1S -0.12572 0.00036 -0.02681 -0.03856 0.02362 62 2S -1.42456 -0.02626 -0.60370 -0.13656 -0.29781 63 2PX 0.07582 0.00326 -0.08738 -0.03316 -0.07748 64 2PY -0.05315 -0.06405 0.04948 -0.07033 0.08585 65 2PZ -0.00671 0.03682 -0.03862 0.04063 -0.07967 66 3S 6.96831 0.19733 2.45802 1.10140 0.11245 67 3PX 0.87563 0.06665 0.94970 0.37521 -0.00216 68 3PY -1.02256 0.04403 -0.74611 0.34910 0.04037 69 3PZ 0.83597 -0.91074 0.14350 0.03560 0.70873 70 4XX -0.02226 -0.19633 0.34794 0.20017 0.01281 71 4YY 0.08609 0.06385 -0.14353 -0.39307 0.22283 72 4ZZ -0.09632 0.14173 -0.17496 0.20955 -0.17345 73 4XY 0.09959 0.24004 -0.18569 -0.10073 -0.09927 74 4XZ -0.11888 0.02291 0.22217 -0.01185 0.06262 75 4YZ 0.09861 0.22986 -0.22121 0.04317 -0.24254 76 6 C 1S 0.04538 0.01042 0.01583 0.02832 0.00259 77 2S 0.57820 -0.04789 0.02463 0.25573 -0.06576 78 2PX -0.04036 -0.00752 0.05262 0.00684 -0.11634 79 2PY 0.02616 -0.03473 0.12613 -0.02711 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-0.00034 87 4ZZ -0.00730 0.00000 0.00000 0.00000 0.00011 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00114 -0.00246 0.00040 -0.00296 0.00001 92 2S -0.00440 -0.00547 0.00049 -0.01458 -0.00015 93 8 H 1S -0.00246 -0.00199 0.00006 -0.00024 0.00012 94 2S -0.00800 -0.00735 0.00010 -0.00105 0.00074 95 9 H 1S 0.00005 0.00016 0.00000 0.00001 0.00000 96 2S 0.00079 0.00160 0.00042 0.00004 0.00001 97 10 H 1S -0.00011 -0.00001 -0.00022 0.00019 0.00000 98 2S -0.00103 0.00019 -0.00079 0.00260 -0.00001 99 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 100 2S 0.00016 0.00000 0.00004 0.00000 0.00000 101 12 H 1S 0.03841 0.00013 0.04530 0.00039 -0.00130 102 2S 0.02286 -0.00001 0.04193 0.00034 -0.00357 103 13 H 1S -0.00405 -0.00240 -0.00021 -0.00001 0.00014 104 2S -0.01553 -0.01235 -0.00061 -0.00008 0.00096 105 14 H 1S 0.00012 0.00018 0.00009 -0.00001 0.00000 106 2S 0.00185 0.00197 0.00143 -0.00009 0.00001 86 87 88 89 90 86 4YY 0.00187 87 4ZZ -0.00003 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00077 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 91 7 H 1S 0.00000 0.00002 0.00000 0.00010 0.00001 92 2S 0.00000 0.00031 -0.00005 0.00041 0.00001 93 8 H 1S -0.00001 0.00000 0.00000 0.00002 0.00000 94 2S -0.00025 -0.00004 -0.00003 0.00009 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00002 -0.00001 -0.00002 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00753 -0.00072 0.00002 0.00000 0.00015 102 2S 0.00670 -0.00077 0.00001 0.00000 0.00003 103 13 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 104 2S -0.00042 0.00012 -0.00007 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21300 92 2S 0.11495 0.16681 93 8 H 1S -0.00043 -0.00758 0.21418 94 2S -0.00719 -0.02267 0.11420 0.15840 95 9 H 1S -0.00003 -0.00153 0.00000 0.00012 0.21418 96 2S -0.00122 -0.00631 0.00012 0.00106 0.11420 97 10 H 1S 0.00000 0.00046 -0.00003 -0.00122 -0.00043 98 2S 0.00046 0.00548 -0.00153 -0.00631 -0.00758 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 100 2S 0.00000 -0.00005 0.00000 -0.00015 -0.00065 101 12 H 1S 0.00000 0.00015 -0.00001 -0.00076 0.00000 102 2S 0.00017 0.00192 -0.00065 -0.00272 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 -0.00017 0.00000 -0.00014 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.15840 97 10 H 1S -0.00719 0.21300 98 2S -0.02267 0.11495 0.16681 99 11 H 1S -0.00076 0.00000 0.00015 0.21683 100 2S -0.00272 0.00017 0.00192 0.11416 0.15951 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00015 0.00000 -0.00005 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00001 0.00000 -0.00016 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00102 106 2S -0.00014 -0.00001 -0.00017 -0.00091 -0.00563 101 102 103 104 105 101 12 H 1S 0.21683 102 2S 0.11416 0.15951 103 13 H 1S -0.00001 -0.00102 0.21754 104 2S -0.00091 -0.00563 0.11602 0.16616 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21754 106 2S 0.00000 -0.00016 -0.00081 -0.00411 0.11602 106 106 2S 0.16616 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70837 3 2PX 0.76079 4 2PY 0.73432 5 2PZ 0.57778 6 3S 0.50173 7 3PX 0.19969 8 3PY 0.19938 9 3PZ 0.43310 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01177 14 4XZ 0.00373 15 4YZ 0.00530 16 2 C 1S 1.99184 17 2S 0.70837 18 2PX 0.76079 19 2PY 0.73432 20 2PZ 0.57778 21 3S 0.50173 22 3PX 0.19969 23 3PY 0.19938 24 3PZ 0.43310 25 4XX 0.01116 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 0.70820 33 2PX 0.74661 34 2PY 0.73950 35 2PZ 0.56640 36 3S 0.52841 37 3PX 0.17773 38 3PY 0.23345 39 3PZ 0.41766 40 4XX 0.00061 41 4YY 0.01391 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67956 48 2PX 0.70648 49 2PY 0.69333 50 2PZ 0.70839 51 3S 0.59899 52 3PX 0.30008 53 3PY 0.25676 54 3PZ 0.33749 55 4XX 0.00061 56 4YY -0.00258 57 4ZZ 0.00640 58 4XY 0.00980 59 4XZ 0.00713 60 4YZ 0.00529 61 5 C 1S 1.99209 62 2S 0.67956 63 2PX 0.70648 64 2PY 0.69333 65 2PZ 0.70839 66 3S 0.59899 67 3PX 0.30008 68 3PY 0.25676 69 3PZ 0.33749 70 4XX 0.00061 71 4YY -0.00258 72 4ZZ 0.00640 73 4XY 0.00980 74 4XZ 0.00713 75 4YZ 0.00529 76 6 C 1S 1.99186 77 2S 0.70820 78 2PX 0.74661 79 2PY 0.73950 80 2PZ 0.56640 81 3S 0.52841 82 3PX 0.17773 83 3PY 0.23345 84 3PZ 0.41766 85 4XX 0.00061 86 4YY 0.01391 87 4ZZ -0.02388 88 4XY 0.00956 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.52382 92 2S 0.32859 93 8 H 1S 0.52696 94 2S 0.33318 95 9 H 1S 0.52696 96 2S 0.33318 97 10 H 1S 0.52382 98 2S 0.32859 99 11 H 1S 0.53324 100 2S 0.34186 101 12 H 1S 0.53324 102 2S 0.34186 103 13 H 1S 0.53372 104 2S 0.34367 105 14 H 1S 0.53372 106 2S 0.34367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826004 0.429180 -0.031665 -0.028923 -0.030654 0.670233 2 C 0.429180 4.826004 0.670233 -0.030654 -0.028923 -0.031665 3 C -0.031665 0.670233 4.922797 0.372531 -0.028673 -0.037672 4 C -0.028923 -0.030654 0.372531 5.040199 0.362516 -0.028673 5 C -0.030654 -0.028923 -0.028673 0.362516 5.040199 0.372531 6 C 0.670233 -0.031665 -0.037672 -0.028673 0.372531 4.922797 7 H -0.006256 0.003191 0.001171 -0.035404 0.360133 -0.041585 8 H 0.002301 0.000788 0.003500 -0.032528 0.365519 -0.030320 9 H 0.000788 0.002301 -0.030320 0.365519 -0.032528 0.003500 10 H 0.003191 -0.006256 -0.041585 0.360133 -0.035404 0.001171 11 H 0.005226 -0.035668 0.361654 -0.055438 0.004288 0.000227 12 H -0.035668 0.005226 0.000227 0.004288 -0.055438 0.361655 13 H 0.361991 -0.049159 0.006188 -0.000089 0.006349 -0.049843 14 H -0.049159 0.361991 -0.049843 0.006349 -0.000089 0.006188 7 8 9 10 11 12 1 C -0.006256 0.002301 0.000788 0.003191 0.005226 -0.035668 2 C 0.003191 0.000788 0.002301 -0.006256 -0.035668 0.005226 3 C 0.001171 0.003500 -0.030320 -0.041585 0.361654 0.000227 4 C -0.035404 -0.032528 0.365519 0.360133 -0.055438 0.004288 5 C 0.360133 0.365519 -0.032528 -0.035404 0.004288 -0.055438 6 C -0.041585 -0.030320 0.003500 0.001171 0.000227 0.361655 7 H 0.609711 -0.037874 -0.009097 0.006397 -0.000052 0.002233 8 H -0.037874 0.600985 0.001296 -0.009097 -0.000150 -0.004143 9 H -0.009097 0.001296 0.600985 -0.037874 -0.004143 -0.000150 10 H 0.006397 -0.009097 -0.037874 0.609711 0.002233 -0.000052 11 H -0.000052 -0.000150 -0.004143 0.002233 0.604645 0.000012 12 H 0.002233 -0.004143 -0.000150 -0.000052 0.000012 0.604645 13 H -0.000180 -0.000145 0.000009 0.000013 -0.000167 -0.007566 14 H 0.000013 0.000009 -0.000145 -0.000180 -0.007566 -0.000167 13 14 1 C 0.361991 -0.049159 2 C -0.049159 0.361991 3 C 0.006188 -0.049843 4 C -0.000089 0.006349 5 C 0.006349 -0.000089 6 C -0.049843 0.006188 7 H -0.000180 0.000013 8 H -0.000145 0.000009 9 H 0.000009 -0.000145 10 H 0.000013 -0.000180 11 H -0.000167 -0.007566 12 H -0.007566 -0.000167 13 H 0.615749 -0.005756 14 H -0.005756 0.615748 Mulliken charges: 1 1 C -0.116589 2 C -0.116589 3 C -0.118544 4 C -0.299828 5 C -0.299828 6 C -0.118544 7 H 0.147599 8 H 0.139858 9 H 0.139858 10 H 0.147599 11 H 0.124898 12 H 0.124898 13 H 0.122606 14 H 0.122606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006017 2 C 0.006018 3 C 0.006354 4 C -0.012371 5 C -0.012371 6 C 0.006354 APT charges: 1 1 C -0.520037 2 C -0.520036 3 C -0.523198 4 C -0.867741 5 C -0.867742 6 C -0.523197 7 H 0.399090 8 H 0.475338 9 H 0.475338 10 H 0.399090 11 H 0.515302 12 H 0.515302 13 H 0.521245 14 H 0.521246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001208 2 C 0.001209 3 C -0.007896 4 C 0.006687 5 C 0.006687 6 C -0.007895 Electronic spatial extent (au): = 510.8904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4273 Y= 0.0000 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1729 YY= -34.7567 ZZ= -38.5362 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0652 ZZ= -2.7142 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6524 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.6963 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.9712 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9384 YYYY= -298.6390 ZZZZ= -58.1604 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.7711 ZZZX= 0.0000 ZZZY= -1.5743 XXYY= -104.0317 XXZZ= -65.0892 YYZZ= -66.6077 XXYZ= 2.9589 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183750248578D+02 E-N=-9.765345424816D+02 KE= 2.310710520690D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186324 15.882197 2 O -10.186124 15.887970 3 O -10.180665 15.878397 4 O -10.180661 15.878960 5 O -10.178190 15.878759 6 O -10.177869 15.886299 7 O -0.830332 1.424496 8 O -0.735704 1.479373 9 O -0.735386 1.570470 10 O -0.612214 1.435798 11 O -0.584454 1.399952 12 O -0.500038 0.935347 13 O -0.478330 1.209589 14 O -0.440837 1.000933 15 O -0.418725 1.378057 16 O -0.408703 1.207462 17 O -0.383863 1.203013 18 O -0.363579 1.065268 19 O -0.329105 1.375286 20 O -0.311825 1.341005 21 O -0.300693 1.026255 22 O -0.203250 1.190639 23 V -0.017221 1.267659 24 V 0.088369 1.113903 25 V 0.097544 1.113491 26 V 0.134112 0.915352 27 V 0.137014 1.050488 28 V 0.149959 1.000557 29 V 0.168570 1.265824 30 V 0.174840 1.226539 31 V 0.194423 1.177229 32 V 0.215995 1.086312 33 V 0.236921 1.438280 34 V 0.262681 1.660684 35 V 0.266476 1.448194 36 V 0.347020 1.431930 37 V 0.425221 1.886425 38 V 0.487098 1.512802 39 V 0.501594 1.713151 40 V 0.528902 1.953617 41 V 0.547216 1.769026 42 V 0.584234 2.162286 43 V 0.588228 1.974574 44 V 0.608516 2.151773 45 V 0.610816 2.059590 46 V 0.637013 2.108781 47 V 0.648283 2.478698 48 V 0.656121 2.009407 49 V 0.660832 2.312065 50 V 0.716898 2.238812 51 V 0.732906 2.198502 52 V 0.767240 2.558256 53 V 0.832919 2.604782 54 V 0.852423 2.738673 55 V 0.856910 2.493992 56 V 0.867471 2.719739 57 V 0.876738 2.633563 58 V 0.907060 2.702652 59 V 0.910136 2.464698 60 V 0.938455 2.609095 61 V 0.944750 2.675742 62 V 0.967996 2.497378 63 V 1.046944 2.081329 64 V 1.061012 2.261208 65 V 1.076299 2.200228 66 V 1.168251 2.278583 67 V 1.235526 2.286524 68 V 1.347804 2.475535 69 V 1.365543 2.406521 70 V 1.411452 2.460098 71 V 1.495035 2.629058 72 V 1.515399 2.709055 73 V 1.583287 2.714501 74 V 1.620641 2.786818 75 V 1.724183 3.066770 76 V 1.752615 2.802890 77 V 1.851435 3.071502 78 V 1.872366 3.152773 79 V 1.875325 3.142598 80 V 1.932585 3.326768 81 V 1.962237 3.505138 82 V 2.009092 3.468103 83 V 2.042859 3.295359 84 V 2.063953 3.407159 85 V 2.166066 3.491635 86 V 2.196676 3.570138 87 V 2.218169 3.541145 88 V 2.239615 3.489134 89 V 2.338417 3.662019 90 V 2.361792 3.714647 91 V 2.394751 3.749143 92 V 2.512881 3.906014 93 V 2.539981 4.147504 94 V 2.567582 3.887472 95 V 2.618623 4.105349 96 V 2.678625 4.283487 97 V 2.691544 4.612005 98 V 2.749306 4.434046 99 V 2.960307 4.843772 100 V 3.200436 4.950004 101 V 4.094926 10.158859 102 V 4.165716 10.207467 103 V 4.171290 10.224810 104 V 4.363694 10.191142 105 V 4.390785 10.253055 106 V 4.620295 10.358416 Total kinetic energy from orbitals= 2.310710520690D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.387 0.000 104.588 0.000 1.644 50.842 Calling FoFJK, ICntrl= 100147 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 -0.001103421 -0.000086229 0.001532297 2 6 -0.001104254 0.000086107 -0.001532347 3 6 0.001537117 -0.004617798 -0.003900233 4 6 -0.008459022 -0.000002933 0.004641165 5 6 -0.008459300 0.000003090 -0.004641241 6 6 0.001537152 0.004617923 0.003900422 7 1 0.000446482 -0.000085669 0.005066348 8 1 0.004468112 -0.002306662 -0.004578486 9 1 0.004468128 0.002306653 0.004578554 10 1 0.000446549 0.000085565 -0.005066449 11 1 0.004401647 -0.001346341 0.000329614 12 1 0.004401530 0.001346299 -0.000329677 13 1 -0.001290462 0.003305230 -0.000438928 14 1 -0.001290259 -0.003305234 0.000438961 ------------------------------------------------------------------- Cartesian Forces: Max 0.008459300 RMS 0.003393076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006638189 RMS 0.002406568 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00702 0.01191 0.01731 0.01788 Eigenvalues --- 0.02548 0.02627 0.03936 0.04030 0.04465 Eigenvalues --- 0.04979 0.07853 0.08256 0.09804 0.10527 Eigenvalues --- 0.11065 0.11517 0.12466 0.12606 0.18212 Eigenvalues --- 0.18297 0.20640 0.26484 0.28191 0.29030 Eigenvalues --- 0.30424 0.30709 0.31680 0.32253 0.33812 Eigenvalues --- 0.35903 0.35944 0.36035 0.36060 0.56706 Eigenvalues --- 0.57772 RFO step: Lambda=-2.48018286D-03 EMin= 1.09747881D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04296572 RMS(Int)= 0.00113545 Iteration 2 RMS(Cart)= 0.00126174 RMS(Int)= 0.00041726 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00041726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76795 0.00394 0.00000 0.00420 0.00445 2.77240 R2 2.53658 -0.00179 0.00000 0.00042 0.00058 2.53716 R3 2.05447 0.00026 0.00000 0.00102 0.00102 2.05549 R4 2.53658 -0.00179 0.00000 0.00042 0.00058 2.53716 R5 2.05447 0.00026 0.00000 0.00102 0.00102 2.05549 R6 2.83783 0.00599 0.00000 0.01830 0.01823 2.85606 R7 2.05390 0.00117 0.00000 0.00209 0.00209 2.05599 R8 2.91157 0.00326 0.00000 0.00330 0.00290 2.91447 R9 2.09254 -0.00664 0.00000 -0.02074 -0.02074 2.07180 R10 2.10154 -0.00501 0.00000 -0.01676 -0.01676 2.08478 R11 2.83783 0.00599 0.00000 0.01830 0.01823 2.85606 R12 2.10154 -0.00501 0.00000 -0.01676 -0.01676 2.08478 R13 2.09254 -0.00664 0.00000 -0.02074 -0.02074 2.07180 R14 2.05390 0.00117 0.00000 0.00209 0.00209 2.05599 A1 2.10498 0.00167 0.00000 0.00415 0.00381 2.10880 A2 2.04187 0.00276 0.00000 0.02585 0.02592 2.06779 A3 2.13633 -0.00443 0.00000 -0.02995 -0.02988 2.10645 A4 2.10498 0.00167 0.00000 0.00415 0.00381 2.10880 A5 2.04187 0.00276 0.00000 0.02585 0.02592 2.06779 A6 2.13633 -0.00443 0.00000 -0.02995 -0.02988 2.10645 A7 2.12765 -0.00197 0.00000 -0.01731 -0.01803 2.10962 A8 2.13621 -0.00351 0.00000 -0.02852 -0.02835 2.10786 A9 2.01888 0.00546 0.00000 0.04490 0.04497 2.06385 A10 1.97857 0.00001 0.00000 -0.01236 -0.01379 1.96478 A11 1.92591 -0.00071 0.00000 0.00139 0.00165 1.92755 A12 1.88456 0.00056 0.00000 0.00879 0.00943 1.89399 A13 1.90960 0.00067 0.00000 0.00317 0.00382 1.91341 A14 1.91223 0.00014 0.00000 0.00265 0.00282 1.91505 A15 1.84829 -0.00073 0.00000 -0.00296 -0.00316 1.84513 A16 1.97857 0.00001 0.00000 -0.01236 -0.01379 1.96478 A17 1.91223 0.00014 0.00000 0.00265 0.00282 1.91505 A18 1.90960 0.00067 0.00000 0.00317 0.00382 1.91341 A19 1.88456 0.00056 0.00000 0.00879 0.00943 1.89399 A20 1.92591 -0.00071 0.00000 0.00139 0.00165 1.92755 A21 1.84829 -0.00073 0.00000 -0.00296 -0.00316 1.84513 A22 2.12765 -0.00197 0.00000 -0.01731 -0.01803 2.10962 A23 2.13621 -0.00351 0.00000 -0.02852 -0.02835 2.10786 A24 2.01889 0.00546 0.00000 0.04490 0.04497 2.06385 D1 -0.18614 -0.00064 0.00000 -0.03234 -0.03248 -0.21862 D2 2.95299 0.00003 0.00000 -0.01147 -0.01143 2.94157 D3 2.95299 0.00003 0.00000 -0.01147 -0.01143 2.94157 D4 -0.19106 0.00070 0.00000 0.00939 0.00963 -0.18143 D5 -0.02730 0.00014 0.00000 -0.00421 -0.00405 -0.03135 D6 -3.13560 0.00080 0.00000 0.02997 0.02908 -3.10651 D7 3.11689 -0.00058 0.00000 -0.02631 -0.02565 3.09123 D8 0.00859 0.00008 0.00000 0.00787 0.00748 0.01607 D9 -0.02730 0.00014 0.00000 -0.00421 -0.00405 -0.03135 D10 -3.13560 0.00080 0.00000 0.02997 0.02908 -3.10651 D11 3.11689 -0.00058 0.00000 -0.02632 -0.02566 3.09123 D12 0.00859 0.00008 0.00000 0.00786 0.00748 0.01607 D13 0.40892 0.00058 0.00000 0.06965 0.06943 0.47835 D14 2.55768 0.00093 0.00000 0.06589 0.06572 2.62340 D15 -1.71298 0.00000 0.00000 0.06806 0.06819 -1.64480 D16 -2.76387 -0.00019 0.00000 0.03639 0.03582 -2.72804 D17 -0.61510 0.00016 0.00000 0.03264 0.03212 -0.58298 D18 1.39742 -0.00077 0.00000 0.03481 0.03458 1.43200 D19 -0.57018 -0.00121 0.00000 -0.09963 -0.09985 -0.67003 D20 1.53615 -0.00038 0.00000 -0.09477 -0.09505 1.44110 D21 -2.72790 -0.00080 0.00000 -0.09505 -0.09509 -2.82299 D22 -2.72790 -0.00080 0.00000 -0.09505 -0.09510 -2.82299 D23 -0.62157 0.00002 0.00000 -0.09018 -0.09029 -0.71186 D24 1.39757 -0.00040 0.00000 -0.09046 -0.09034 1.30723 D25 1.53615 -0.00038 0.00000 -0.09477 -0.09505 1.44110 D26 -2.64070 0.00044 0.00000 -0.08991 -0.09025 -2.73095 D27 -0.62157 0.00002 0.00000 -0.09018 -0.09029 -0.71186 D28 0.40892 0.00058 0.00000 0.06965 0.06943 0.47835 D29 -2.76387 -0.00019 0.00000 0.03639 0.03582 -2.72804 D30 -1.71298 0.00000 0.00000 0.06806 0.06819 -1.64480 D31 1.39742 -0.00077 0.00000 0.03481 0.03458 1.43200 D32 2.55768 0.00093 0.00000 0.06589 0.06572 2.62340 D33 -0.61510 0.00016 0.00000 0.03263 0.03212 -0.58298 Item Value Threshold Converged? Maximum Force 0.006638 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.155047 0.001800 NO RMS Displacement 0.043270 0.001200 NO Predicted change in Energy=-1.401422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258443 0.726122 0.104090 2 6 0 1.258442 -0.726123 -0.104090 3 6 0 0.112379 -1.424987 -0.077208 4 6 0 -1.205605 -0.742532 0.208073 5 6 0 -1.205604 0.742534 -0.208073 6 6 0 0.112380 1.424987 0.077208 7 1 0 -1.417335 0.826723 -1.287506 8 1 0 -2.025397 1.266621 0.297156 9 1 0 -2.025398 -1.266618 -0.297157 10 1 0 -1.417336 -0.826722 1.287506 11 1 0 0.116671 -2.506086 -0.199339 12 1 0 0.116673 2.506086 0.199339 13 1 0 2.210641 1.227188 0.263420 14 1 0 2.210640 -1.227190 -0.263420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467090 0.000000 3 C 2.444095 1.342607 0.000000 4 C 2.870416 2.483796 1.511360 0.000000 5 C 2.483796 2.870416 2.540147 1.542271 0.000000 6 C 1.342607 2.444095 2.854154 2.540147 1.511360 7 H 3.017688 3.312338 2.979101 2.178106 1.103220 8 H 3.333619 3.862075 3.457598 2.171794 1.096350 9 H 3.862075 3.333619 2.154889 1.096350 2.171794 10 H 3.312338 3.017688 2.135507 1.103220 2.178106 11 H 3.441348 2.116833 1.087984 2.241543 3.507423 12 H 2.116833 3.441348 3.940790 3.507423 2.241543 13 H 1.087720 2.203899 3.398936 3.943805 3.482517 14 H 2.203899 1.087720 2.115774 3.482517 3.943805 6 7 8 9 10 6 C 0.000000 7 H 2.135507 0.000000 8 H 2.154889 1.753397 0.000000 9 H 3.457598 2.394287 2.602020 0.000000 10 H 2.979101 3.060158 2.394287 1.753398 0.000000 11 H 3.940790 3.826865 4.366723 2.476753 2.717378 12 H 1.087984 2.717378 2.476753 4.366723 3.826865 13 H 2.115774 3.965848 4.236355 4.947458 4.292961 14 H 3.398936 4.292961 4.947458 4.236355 3.965848 11 12 13 14 11 H 0.000000 12 H 5.028002 0.000000 13 H 4.305368 2.454463 0.000000 14 H 2.454463 4.305368 2.510286 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 1.264084 0.727330 0.095282 2 6 0 1.264084 -0.727331 -0.095282 3 6 0 0.118021 -1.425818 -0.059932 4 6 0 -1.199963 -0.739956 0.217057 5 6 0 -1.199963 0.739957 -0.217057 6 6 0 0.118021 1.425818 0.059932 7 1 0 -1.411693 0.811058 -1.297431 8 1 0 -2.019755 1.270128 0.281783 9 1 0 -2.019756 -1.270127 -0.281783 10 1 0 -1.411694 -0.811057 1.297431 11 1 0 0.122313 -2.508317 -0.168951 12 1 0 0.122314 2.508317 0.168951 13 1 0 2.216282 1.230291 0.248528 14 1 0 2.216282 -1.230292 -0.248528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0483240 5.0274710 2.6558067 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 218.3346732322 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= 1.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation diene ex 2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002903 0.000000 0.000000 Ang= 0.33 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418805083 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000074000 -0.000030481 -0.000032578 2 6 0.000073984 0.000030482 0.000032568 3 6 -0.000065530 -0.000276995 -0.000324087 4 6 -0.000212574 0.000158557 -0.000033102 5 6 -0.000212591 -0.000158547 0.000033090 6 6 -0.000065517 0.000276988 0.000324108 7 1 0.000408194 -0.000087450 -0.000148956 8 1 -0.000336456 0.000117745 -0.000238721 9 1 -0.000336458 -0.000117748 0.000238724 10 1 0.000408197 0.000087447 0.000148957 11 1 0.000150955 -0.000024589 -0.000078303 12 1 0.000150952 0.000024588 0.000078294 13 1 -0.000018580 0.000057374 -0.000020745 14 1 -0.000018576 -0.000057372 0.000020751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408197 RMS 0.000179822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287711 RMS 0.000115874 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= -1.38D-03 DEPred=-1.40D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0821D+00 Trust test= 9.88D-01 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00702 0.01189 0.01731 0.01787 Eigenvalues --- 0.02548 0.02625 0.03936 0.04042 0.04465 Eigenvalues --- 0.04998 0.07852 0.08256 0.09808 0.10523 Eigenvalues --- 0.10948 0.11510 0.12463 0.12545 0.18198 Eigenvalues --- 0.18211 0.20619 0.26383 0.28187 0.28818 Eigenvalues --- 0.30423 0.30661 0.31678 0.32475 0.33681 Eigenvalues --- 0.35903 0.35926 0.36022 0.36060 0.56698 Eigenvalues --- 0.57789 RFO step: Lambda=-2.75075247D-04 EMin= 1.14897239D-03 Quartic linear search produced a step of 0.11929. Iteration 1 RMS(Cart)= 0.05521857 RMS(Int)= 0.00163820 Iteration 2 RMS(Cart)= 0.00189572 RMS(Int)= 0.00046372 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00046372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77240 0.00008 0.00053 0.00000 0.00091 2.77331 R2 2.53716 0.00007 0.00007 0.00204 0.00233 2.53949 R3 2.05549 0.00001 0.00012 -0.00003 0.00010 2.05559 R4 2.53716 0.00007 0.00007 0.00204 0.00233 2.53949 R5 2.05549 0.00001 0.00012 -0.00003 0.00010 2.05559 R6 2.85606 0.00029 0.00217 -0.00121 0.00081 2.85687 R7 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 R8 2.91447 0.00015 0.00035 -0.00966 -0.00976 2.90471 R9 2.07180 0.00020 -0.00247 0.00289 0.00042 2.07222 R10 2.08478 0.00006 -0.00200 0.00406 0.00206 2.08684 R11 2.85606 0.00029 0.00217 -0.00121 0.00081 2.85687 R12 2.08478 0.00006 -0.00200 0.00406 0.00206 2.08684 R13 2.07180 0.00020 -0.00247 0.00289 0.00042 2.07222 R14 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 A1 2.10880 0.00006 0.00045 -0.00373 -0.00376 2.10503 A2 2.06779 0.00003 0.00309 -0.00221 0.00111 2.06890 A3 2.10645 -0.00009 -0.00356 0.00594 0.00261 2.10906 A4 2.10880 0.00006 0.00045 -0.00373 -0.00376 2.10503 A5 2.06779 0.00003 0.00309 -0.00221 0.00111 2.06890 A6 2.10645 -0.00009 -0.00356 0.00594 0.00261 2.10906 A7 2.10962 -0.00008 -0.00215 -0.01033 -0.01348 2.09614 A8 2.10786 -0.00013 -0.00338 0.00616 0.00325 2.11112 A9 2.06385 0.00021 0.00536 0.00398 0.00979 2.07364 A10 1.96478 -0.00002 -0.00164 -0.01577 -0.01931 1.94547 A11 1.92755 0.00000 0.00020 0.01024 0.01101 1.93856 A12 1.89399 -0.00005 0.00113 -0.00021 0.00138 1.89536 A13 1.91341 0.00005 0.00046 0.00452 0.00576 1.91918 A14 1.91505 0.00001 0.00034 -0.00387 -0.00330 1.91175 A15 1.84513 0.00001 -0.00038 0.00636 0.00572 1.85085 A16 1.96478 -0.00002 -0.00164 -0.01577 -0.01931 1.94547 A17 1.91505 0.00001 0.00034 -0.00387 -0.00330 1.91175 A18 1.91341 0.00005 0.00046 0.00452 0.00576 1.91918 A19 1.89399 -0.00005 0.00113 -0.00021 0.00138 1.89536 A20 1.92755 0.00000 0.00020 0.01024 0.01101 1.93856 A21 1.84513 0.00001 -0.00038 0.00636 0.00572 1.85085 A22 2.10962 -0.00008 -0.00215 -0.01033 -0.01348 2.09614 A23 2.10786 -0.00013 -0.00338 0.00616 0.00325 2.11112 A24 2.06385 0.00021 0.00536 0.00398 0.00979 2.07364 D1 -0.21862 -0.00005 -0.00387 -0.03246 -0.03612 -0.25474 D2 2.94157 -0.00001 -0.00136 -0.03244 -0.03369 2.90788 D3 2.94157 -0.00001 -0.00136 -0.03244 -0.03369 2.90788 D4 -0.18143 0.00003 0.00115 -0.03242 -0.03126 -0.21269 D5 -0.03135 0.00000 -0.00048 -0.00324 -0.00370 -0.03505 D6 -3.10651 0.00005 0.00347 0.00011 0.00330 -3.10321 D7 3.09123 -0.00004 -0.00306 -0.00335 -0.00621 3.08503 D8 0.01607 0.00001 0.00089 0.00000 0.00080 0.01687 D9 -0.03135 0.00000 -0.00048 -0.00324 -0.00370 -0.03505 D10 -3.10651 0.00005 0.00347 0.00011 0.00330 -3.10321 D11 3.09123 -0.00004 -0.00306 -0.00335 -0.00621 3.08503 D12 0.01607 0.00001 0.00089 0.00000 0.00080 0.01687 D13 0.47835 0.00009 0.00828 0.06784 0.07577 0.55411 D14 2.62340 0.00014 0.00784 0.07000 0.07745 2.70085 D15 -1.64480 0.00013 0.00813 0.08313 0.09127 -1.55352 D16 -2.72804 0.00003 0.00427 0.06467 0.06869 -2.65935 D17 -0.58298 0.00008 0.00383 0.06683 0.07038 -0.51261 D18 1.43200 0.00006 0.00413 0.07995 0.08420 1.51620 D19 -0.67003 -0.00014 -0.01191 -0.09684 -0.10870 -0.77874 D20 1.44110 -0.00020 -0.01134 -0.11035 -0.12182 1.31928 D21 -2.82299 -0.00016 -0.01134 -0.10231 -0.11352 -2.93651 D22 -2.82299 -0.00016 -0.01134 -0.10231 -0.11352 -2.93651 D23 -0.71186 -0.00023 -0.01077 -0.11581 -0.12664 -0.83850 D24 1.30723 -0.00019 -0.01078 -0.10778 -0.11834 1.18889 D25 1.44110 -0.00020 -0.01134 -0.11035 -0.12182 1.31928 D26 -2.73095 -0.00027 -0.01077 -0.12385 -0.13494 -2.86589 D27 -0.71186 -0.00023 -0.01077 -0.11581 -0.12664 -0.83850 D28 0.47835 0.00009 0.00828 0.06784 0.07577 0.55411 D29 -2.72804 0.00003 0.00427 0.06467 0.06869 -2.65935 D30 -1.64480 0.00013 0.00813 0.08313 0.09127 -1.55352 D31 1.43200 0.00006 0.00413 0.07995 0.08420 1.51620 D32 2.62340 0.00014 0.00784 0.07000 0.07745 2.70085 D33 -0.58298 0.00008 0.00383 0.06683 0.07038 -0.51261 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.187528 0.001800 NO RMS Displacement 0.055625 0.001200 NO Predicted change in Energy=-1.866173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248534 0.722613 0.127560 2 6 0 1.248533 -0.722614 -0.127560 3 6 0 0.101319 -1.421998 -0.101831 4 6 0 -1.200282 -0.731332 0.236279 5 6 0 -1.200282 0.731333 -0.236279 6 6 0 0.101320 1.421998 0.101831 7 1 0 -1.343295 0.765791 -1.330746 8 1 0 -2.054170 1.265013 0.197921 9 1 0 -2.054172 -1.265010 -0.197921 10 1 0 -1.343295 -0.765789 1.330746 11 1 0 0.098956 -2.498933 -0.254985 12 1 0 0.098958 2.498933 0.254985 13 1 0 2.198735 1.216758 0.317789 14 1 0 2.198733 -1.216760 -0.317788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467573 0.000000 3 C 2.442965 1.343838 0.000000 4 C 2.849996 2.475712 1.511788 0.000000 5 C 2.475712 2.849996 2.519737 1.537108 0.000000 6 C 1.343838 2.442965 2.851279 2.519737 1.511788 7 H 2.974239 3.221891 2.895438 2.171957 1.104309 8 H 3.347686 3.868391 3.457746 2.171632 1.096572 9 H 3.868391 3.347686 2.163335 1.096572 2.171632 10 H 3.221891 2.974239 2.137708 1.104309 2.171957 11 H 3.441835 2.119687 1.087773 2.248060 3.481808 12 H 2.119687 3.441835 3.937133 3.481808 2.248060 13 H 1.087772 2.205081 3.396802 3.918547 3.477922 14 H 2.205081 1.087772 2.118468 3.477922 3.918547 6 7 8 9 10 6 C 0.000000 7 H 2.137708 0.000000 8 H 2.163335 1.758235 0.000000 9 H 3.457746 2.431624 2.560802 0.000000 10 H 2.895438 3.070713 2.431624 1.758235 0.000000 11 H 3.937133 3.727703 4.359858 2.482293 2.756523 12 H 1.087773 2.756523 2.482293 4.359858 3.727703 13 H 2.118468 3.932812 4.254867 4.950994 4.183605 14 H 3.396802 4.183605 4.950994 4.254867 3.932812 11 12 13 14 11 H 0.000000 12 H 5.023816 0.000000 13 H 4.306216 2.461092 0.000000 14 H 2.461092 4.306216 2.515148 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 1.257731 0.725542 0.109685 2 6 0 1.257731 -0.725543 -0.109685 3 6 0 0.110517 -1.424078 -0.066701 4 6 0 -1.191085 -0.725277 0.254258 5 6 0 -1.191084 0.725278 -0.254258 6 6 0 0.110518 1.424078 0.066701 7 1 0 -1.334097 0.732711 -1.349243 8 1 0 -2.044973 1.269512 0.166637 9 1 0 -2.044974 -1.269511 -0.166637 10 1 0 -1.334098 -0.732710 1.349243 11 1 0 0.108154 -2.504465 -0.193227 12 1 0 0.108156 2.504465 0.193227 13 1 0 2.207932 1.224231 0.287659 14 1 0 2.207931 -1.224233 -0.287659 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619176 5.0521679 2.6875727 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 218.7549981861 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= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation diene ex 2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003892 0.000000 0.000000 Ang= 0.45 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418866702 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000079404 -0.000093049 -0.000023336 2 6 -0.000079434 0.000093043 0.000023333 3 6 0.000395916 -0.000133231 0.000565469 4 6 -0.000801064 -0.000525834 -0.000492392 5 6 -0.000801074 0.000525843 0.000492389 6 6 0.000395915 0.000133233 -0.000565457 7 1 0.000082444 -0.000030495 0.000356484 8 1 0.000276726 0.000134115 0.000033714 9 1 0.000276728 -0.000134117 -0.000033712 10 1 0.000082448 0.000030492 -0.000356490 11 1 0.000177811 -0.000025357 -0.000023387 12 1 0.000177807 0.000025357 0.000023383 13 1 -0.000052412 0.000074946 0.000038197 14 1 -0.000052406 -0.000074946 -0.000038196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801074 RMS 0.000304222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597035 RMS 0.000174501 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 2 3 DE= -6.16D-05 DEPred=-1.87D-04 R= 3.30D-01 Trust test= 3.30D-01 RLast= 4.60D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00246 0.00702 0.01187 0.01733 0.01786 Eigenvalues --- 0.02548 0.02628 0.03935 0.04072 0.04464 Eigenvalues --- 0.05047 0.07851 0.08253 0.09816 0.10515 Eigenvalues --- 0.10922 0.11506 0.12462 0.12526 0.18141 Eigenvalues --- 0.18209 0.20546 0.26426 0.28177 0.28803 Eigenvalues --- 0.30422 0.30646 0.31673 0.32441 0.33623 Eigenvalues --- 0.35903 0.35923 0.36020 0.36059 0.56671 Eigenvalues --- 0.57780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.00879380D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57212 0.42788 Iteration 1 RMS(Cart)= 0.02374069 RMS(Int)= 0.00027555 Iteration 2 RMS(Cart)= 0.00032871 RMS(Int)= 0.00009589 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77331 -0.00002 -0.00039 -0.00028 -0.00075 2.77256 R2 2.53949 -0.00010 -0.00099 -0.00005 -0.00110 2.53839 R3 2.05559 0.00000 -0.00004 0.00002 -0.00003 2.05556 R4 2.53949 -0.00010 -0.00099 -0.00005 -0.00110 2.53839 R5 2.05559 0.00000 -0.00004 0.00002 -0.00003 2.05556 R6 2.85687 0.00035 -0.00035 0.00124 0.00093 2.85779 R7 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R8 2.90471 0.00060 0.00417 0.00128 0.00554 2.91026 R9 2.07222 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 R10 2.08684 -0.00037 -0.00088 -0.00048 -0.00136 2.08548 R11 2.85687 0.00035 -0.00035 0.00124 0.00093 2.85779 R12 2.08684 -0.00037 -0.00088 -0.00048 -0.00136 2.08548 R13 2.07222 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 R14 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 A1 2.10503 0.00014 0.00161 0.00042 0.00213 2.10716 A2 2.06890 0.00003 -0.00047 0.00060 0.00008 2.06897 A3 2.10906 -0.00017 -0.00112 -0.00102 -0.00219 2.10687 A4 2.10503 0.00014 0.00161 0.00042 0.00213 2.10716 A5 2.06890 0.00003 -0.00047 0.00060 0.00008 2.06897 A6 2.10906 -0.00017 -0.00112 -0.00102 -0.00219 2.10687 A7 2.09614 0.00000 0.00577 0.00021 0.00618 2.10233 A8 2.11112 -0.00018 -0.00139 -0.00141 -0.00291 2.10821 A9 2.07364 0.00018 -0.00419 0.00123 -0.00306 2.07058 A10 1.94547 0.00000 0.00826 0.00025 0.00891 1.95438 A11 1.93856 -0.00002 -0.00471 0.00086 -0.00399 1.93457 A12 1.89536 -0.00016 -0.00059 -0.00273 -0.00339 1.89198 A13 1.91918 0.00026 -0.00247 0.00219 -0.00045 1.91873 A14 1.91175 -0.00012 0.00141 -0.00153 -0.00015 1.91160 A15 1.85085 0.00003 -0.00245 0.00087 -0.00152 1.84932 A16 1.94547 0.00000 0.00826 0.00025 0.00891 1.95438 A17 1.91175 -0.00012 0.00141 -0.00153 -0.00015 1.91160 A18 1.91918 0.00026 -0.00247 0.00219 -0.00045 1.91873 A19 1.89536 -0.00016 -0.00059 -0.00273 -0.00339 1.89198 A20 1.93856 -0.00002 -0.00471 0.00086 -0.00399 1.93457 A21 1.85085 0.00003 -0.00245 0.00087 -0.00152 1.84932 A22 2.09614 0.00000 0.00577 0.00021 0.00618 2.10233 A23 2.11112 -0.00018 -0.00139 -0.00141 -0.00291 2.10821 A24 2.07364 0.00018 -0.00419 0.00123 -0.00306 2.07058 D1 -0.25474 0.00007 0.01545 0.00109 0.01650 -0.23824 D2 2.90788 0.00002 0.01441 0.00110 0.01549 2.92337 D3 2.90788 0.00002 0.01441 0.00110 0.01549 2.92337 D4 -0.21269 -0.00002 0.01337 0.00111 0.01449 -0.19820 D5 -0.03505 0.00002 0.00158 -0.00019 0.00139 -0.03366 D6 -3.10321 -0.00007 -0.00141 -0.00061 -0.00199 -3.10520 D7 3.08503 0.00008 0.00266 -0.00018 0.00245 3.08748 D8 0.01687 -0.00002 -0.00034 -0.00060 -0.00093 0.01594 D9 -0.03505 0.00002 0.00158 -0.00019 0.00139 -0.03366 D10 -3.10321 -0.00007 -0.00141 -0.00061 -0.00199 -3.10520 D11 3.08503 0.00008 0.00266 -0.00018 0.00245 3.08748 D12 0.01687 -0.00002 -0.00034 -0.00060 -0.00093 0.01594 D13 0.55411 -0.00030 -0.03242 -0.00156 -0.03392 0.52019 D14 2.70085 0.00002 -0.03314 0.00206 -0.03100 2.66985 D15 -1.55352 -0.00005 -0.03905 0.00198 -0.03707 -1.59060 D16 -2.65935 -0.00022 -0.02939 -0.00126 -0.03061 -2.68996 D17 -0.51261 0.00010 -0.03011 0.00237 -0.02770 -0.54030 D18 1.51620 0.00003 -0.03603 0.00228 -0.03377 1.48243 D19 -0.77874 0.00044 0.04651 0.00251 0.04902 -0.72972 D20 1.31928 0.00017 0.05213 -0.00176 0.05040 1.36967 D21 -2.93651 0.00029 0.04857 -0.00033 0.04821 -2.88830 D22 -2.93651 0.00029 0.04857 -0.00033 0.04821 -2.88830 D23 -0.83850 0.00001 0.05419 -0.00460 0.04959 -0.78891 D24 1.18889 0.00014 0.05064 -0.00318 0.04741 1.23630 D25 1.31928 0.00017 0.05213 -0.00176 0.05040 1.36967 D26 -2.86589 -0.00011 0.05774 -0.00602 0.05178 -2.81411 D27 -0.83850 0.00001 0.05419 -0.00460 0.04959 -0.78891 D28 0.55411 -0.00030 -0.03242 -0.00156 -0.03392 0.52019 D29 -2.65935 -0.00022 -0.02939 -0.00126 -0.03061 -2.68996 D30 -1.55352 -0.00005 -0.03905 0.00198 -0.03707 -1.59060 D31 1.51620 0.00003 -0.03603 0.00228 -0.03377 1.48243 D32 2.70085 0.00002 -0.03314 0.00206 -0.03100 2.66985 D33 -0.51261 0.00010 -0.03011 0.00237 -0.02770 -0.54030 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.079382 0.001800 NO RMS Displacement 0.023715 0.001200 NO Predicted change in Energy=-5.394242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252608 0.724162 0.117222 2 6 0 1.252607 -0.724163 -0.117222 3 6 0 0.106163 -1.423694 -0.091457 4 6 0 -1.203902 -0.736930 0.223304 5 6 0 -1.203901 0.736931 -0.223304 6 6 0 0.106164 1.423694 0.091457 7 1 0 -1.373449 0.792349 -1.312383 8 1 0 -2.043851 1.267903 0.239928 9 1 0 -2.043853 -1.267901 -0.239928 10 1 0 -1.373450 -0.792347 1.312382 11 1 0 0.108762 -2.502511 -0.231708 12 1 0 0.108765 2.502511 0.231708 13 1 0 2.203466 1.222134 0.293601 14 1 0 2.203465 -1.222136 -0.293601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467176 0.000000 3 C 2.443597 1.343258 0.000000 4 C 2.860154 2.480031 1.512279 0.000000 5 C 2.480031 2.860154 2.530208 1.540041 0.000000 6 C 1.343258 2.443597 2.853257 2.530208 1.512279 7 H 2.990751 3.259507 2.930999 2.173885 1.103589 8 H 3.343255 3.868142 3.460790 2.173740 1.096372 9 H 3.868142 3.343255 2.160759 1.096372 2.173740 10 H 3.259507 2.990751 2.135092 1.103589 2.173885 11 H 3.441155 2.117548 1.087898 2.246642 3.495303 12 H 2.117548 3.441155 3.939483 3.495303 2.246642 13 H 1.087758 2.204763 3.398140 3.931034 3.480339 14 H 2.204763 1.087758 2.116640 3.480339 3.931034 6 7 8 9 10 6 C 0.000000 7 H 2.135092 0.000000 8 H 2.160759 1.756491 0.000000 9 H 3.460790 2.417484 2.580807 0.000000 10 H 2.930999 3.066049 2.417484 1.756491 0.000000 11 H 3.939483 3.771062 4.367174 2.481548 2.739676 12 H 1.087898 2.739676 2.481548 4.367174 3.771062 13 H 2.116640 3.944391 4.247903 4.952236 4.229702 14 H 3.398140 4.229702 4.952236 4.247903 3.944391 11 12 13 14 11 H 0.000000 12 H 5.026430 0.000000 13 H 4.305428 2.455803 0.000000 14 H 2.455803 4.305428 2.513815 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 1.260601 0.726290 0.103219 2 6 0 1.260601 -0.726290 -0.103219 3 6 0 0.114157 -1.425194 -0.063954 4 6 0 -1.195908 -0.732482 0.237490 5 6 0 -1.195908 0.732482 -0.237490 6 6 0 0.114157 1.425194 0.063954 7 1 0 -1.365456 0.766864 -1.327435 8 1 0 -2.035858 1.272298 0.215405 9 1 0 -2.035858 -1.272298 -0.215405 10 1 0 -1.365456 -0.766864 1.327435 11 1 0 0.116757 -2.506518 -0.183351 12 1 0 0.116757 2.506518 0.183351 13 1 0 2.211459 1.227576 0.269952 14 1 0 2.211459 -1.227576 -0.269952 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0537093 5.0394564 2.6718229 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 218.5306865331 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation diene ex 2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001735 0.000000 0.000000 Ang= -0.20 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418910816 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000002438 0.000010165 -0.000000388 2 6 0.000002438 -0.000010165 0.000000388 3 6 -0.000039049 0.000004420 -0.000083839 4 6 0.000069693 0.000096061 0.000124263 5 6 0.000069692 -0.000096063 -0.000124264 6 6 -0.000039049 -0.000004420 0.000083839 7 1 -0.000014696 0.000014517 -0.000024841 8 1 -0.000010107 -0.000012574 -0.000016854 9 1 -0.000010107 0.000012574 0.000016854 10 1 -0.000014696 -0.000014516 0.000024841 11 1 -0.000010790 -0.000000853 -0.000000965 12 1 -0.000010789 0.000000853 0.000000965 13 1 0.000002512 -0.000003994 -0.000003406 14 1 0.000002511 0.000003994 0.000003406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124264 RMS 0.000043616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067778 RMS 0.000020024 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= -4.41D-05 DEPred=-5.39D-05 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 8.4853D-01 5.6933D-01 Trust test= 8.18D-01 RLast= 1.90D-01 DXMaxT set to 5.69D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00275 0.00702 0.01189 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03935 0.04137 0.04465 Eigenvalues --- 0.05151 0.07843 0.08254 0.09838 0.10519 Eigenvalues --- 0.10917 0.11508 0.12463 0.12532 0.18169 Eigenvalues --- 0.18210 0.20584 0.26464 0.28182 0.28815 Eigenvalues --- 0.30423 0.30648 0.31676 0.32459 0.33651 Eigenvalues --- 0.35903 0.35922 0.36021 0.36060 0.56685 Eigenvalues --- 0.57784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.67913493D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88427 0.11867 -0.00295 Iteration 1 RMS(Cart)= 0.00295899 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77256 0.00000 0.00009 -0.00001 0.00007 2.77263 R2 2.53839 0.00000 0.00013 -0.00002 0.00011 2.53850 R3 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53839 0.00000 0.00013 -0.00002 0.00011 2.53850 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 -0.00002 -0.00010 0.00009 -0.00001 2.85779 R7 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 R8 2.91026 -0.00006 -0.00067 0.00002 -0.00064 2.90961 R9 2.07184 -0.00001 0.00004 -0.00006 -0.00001 2.07183 R10 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R11 2.85779 -0.00002 -0.00010 0.00009 -0.00001 2.85779 R12 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R13 2.07184 -0.00001 0.00004 -0.00006 -0.00001 2.07183 R14 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 A1 2.10716 -0.00001 -0.00026 0.00000 -0.00025 2.10691 A2 2.06897 0.00000 -0.00001 0.00006 0.00005 2.06902 A3 2.10687 0.00001 0.00026 -0.00006 0.00020 2.10707 A4 2.10716 -0.00001 -0.00026 0.00000 -0.00025 2.10691 A5 2.06897 0.00000 -0.00001 0.00006 0.00005 2.06902 A6 2.10687 0.00001 0.00026 -0.00006 0.00020 2.10707 A7 2.10233 0.00000 -0.00076 -0.00002 -0.00075 2.10157 A8 2.10821 0.00001 0.00035 -0.00008 0.00026 2.10846 A9 2.07058 -0.00001 0.00038 0.00011 0.00048 2.07106 A10 1.95438 -0.00001 -0.00109 -0.00006 -0.00111 1.95327 A11 1.93457 -0.00001 0.00049 -0.00020 0.00028 1.93485 A12 1.89198 0.00002 0.00040 0.00008 0.00047 1.89244 A13 1.91873 -0.00002 0.00007 0.00008 0.00014 1.91887 A14 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A15 1.84932 -0.00001 0.00019 -0.00003 0.00017 1.84949 A16 1.95438 -0.00001 -0.00109 -0.00006 -0.00111 1.95327 A17 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A18 1.91873 -0.00002 0.00007 0.00008 0.00014 1.91887 A19 1.89198 0.00002 0.00040 0.00008 0.00047 1.89244 A20 1.93457 -0.00001 0.00049 -0.00020 0.00028 1.93485 A21 1.84932 -0.00001 0.00019 -0.00003 0.00017 1.84949 A22 2.10233 0.00000 -0.00076 -0.00002 -0.00075 2.10157 A23 2.10821 0.00001 0.00035 -0.00008 0.00026 2.10846 A24 2.07058 -0.00001 0.00038 0.00011 0.00048 2.07106 D1 -0.23824 -0.00002 -0.00202 -0.00021 -0.00223 -0.24047 D2 2.92337 -0.00001 -0.00189 -0.00026 -0.00215 2.92122 D3 2.92337 -0.00001 -0.00189 -0.00026 -0.00215 2.92122 D4 -0.19820 0.00000 -0.00177 -0.00030 -0.00207 -0.20027 D5 -0.03366 0.00000 -0.00017 0.00009 -0.00008 -0.03374 D6 -3.10520 0.00001 0.00024 -0.00010 0.00015 -3.10505 D7 3.08748 -0.00001 -0.00030 0.00014 -0.00017 3.08731 D8 0.01594 0.00000 0.00011 -0.00005 0.00006 0.01600 D9 -0.03366 0.00000 -0.00017 0.00009 -0.00008 -0.03374 D10 -3.10520 0.00001 0.00024 -0.00010 0.00015 -3.10505 D11 3.08748 -0.00001 -0.00030 0.00014 -0.00017 3.08731 D12 0.01594 0.00000 0.00011 -0.00005 0.00006 0.01600 D13 0.52019 0.00005 0.00415 0.00012 0.00428 0.52447 D14 2.66985 0.00001 0.00382 0.00004 0.00386 2.67372 D15 -1.59060 0.00000 0.00456 -0.00006 0.00449 -1.58610 D16 -2.68996 0.00004 0.00375 0.00030 0.00405 -2.68591 D17 -0.54030 -0.00001 0.00341 0.00021 0.00363 -0.53667 D18 1.48243 -0.00001 0.00416 0.00011 0.00426 1.48669 D19 -0.72972 -0.00007 -0.00599 -0.00021 -0.00620 -0.73593 D20 1.36967 -0.00003 -0.00619 -0.00005 -0.00624 1.36343 D21 -2.88830 -0.00004 -0.00591 0.00003 -0.00588 -2.89418 D22 -2.88830 -0.00004 -0.00591 0.00003 -0.00588 -2.89418 D23 -0.78891 0.00000 -0.00611 0.00019 -0.00592 -0.79483 D24 1.23630 -0.00001 -0.00584 0.00028 -0.00556 1.23074 D25 1.36967 -0.00003 -0.00619 -0.00005 -0.00624 1.36343 D26 -2.81411 0.00001 -0.00639 0.00010 -0.00628 -2.82040 D27 -0.78891 0.00000 -0.00611 0.00019 -0.00592 -0.79483 D28 0.52019 0.00005 0.00415 0.00012 0.00428 0.52447 D29 -2.68996 0.00004 0.00375 0.00030 0.00405 -2.68591 D30 -1.59060 0.00000 0.00456 -0.00006 0.00449 -1.58610 D31 1.48243 -0.00001 0.00416 0.00011 0.00426 1.48669 D32 2.66985 0.00001 0.00382 0.00004 0.00386 2.67372 D33 -0.54030 -0.00001 0.00341 0.00021 0.00363 -0.53667 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009970 0.001800 NO RMS Displacement 0.002960 0.001200 NO Predicted change in Energy=-9.257390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252097 0.723969 0.118519 2 6 0 1.252097 -0.723970 -0.118519 3 6 0 0.105583 -1.423501 -0.092676 4 6 0 -1.203507 -0.736234 0.225008 5 6 0 -1.203506 0.736235 -0.225008 6 6 0 0.105585 1.423501 0.092676 7 1 0 -1.369828 0.789064 -1.314757 8 1 0 -2.045067 1.267746 0.234652 9 1 0 -2.045068 -1.267744 -0.234652 10 1 0 -1.369829 -0.789063 1.314756 11 1 0 0.107683 -2.502082 -0.234661 12 1 0 0.107686 2.502082 0.234661 13 1 0 2.202833 1.221514 0.296766 14 1 0 2.202832 -1.221516 -0.296765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467213 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858938 2.479546 1.512275 0.000000 5 C 2.479546 2.858938 2.528970 1.539701 0.000000 6 C 1.343318 2.443507 2.853030 2.528970 1.512275 7 H 2.988814 3.254957 2.926733 2.173723 1.103633 8 H 3.343721 3.868197 3.460527 2.173534 1.096364 9 H 3.868197 3.343721 2.160953 1.096364 2.173534 10 H 3.254957 2.988814 2.135467 1.103633 2.173723 11 H 3.441195 2.117747 1.087888 2.246939 3.493710 12 H 2.117747 3.441195 3.939208 3.493710 2.246939 13 H 1.087760 2.204829 3.397974 3.929514 3.480071 14 H 2.204829 1.087760 2.116814 3.480071 3.929514 6 7 8 9 10 6 C 0.000000 7 H 2.135467 0.000000 8 H 2.160953 1.756630 0.000000 9 H 3.460527 2.419304 2.578557 0.000000 10 H 2.926733 3.066728 2.419304 1.756630 0.000000 11 H 3.939208 3.765805 4.366485 2.481517 2.741929 12 H 1.087888 2.741929 2.481517 4.366485 3.765805 13 H 2.116814 3.943086 4.248606 4.952118 4.224055 14 H 3.397974 4.224055 4.952118 4.248606 3.943086 11 12 13 14 11 H 0.000000 12 H 5.026124 0.000000 13 H 4.305489 2.456289 0.000000 14 H 2.456289 4.305489 2.514095 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 1.260248 0.726189 0.104061 2 6 0 1.260248 -0.726189 -0.104061 3 6 0 0.113735 -1.425066 -0.064275 4 6 0 -1.195355 -0.731602 0.239642 5 6 0 -1.195355 0.731602 -0.239642 6 6 0 0.113735 1.425066 0.064275 7 1 0 -1.361677 0.762693 -1.330228 8 1 0 -2.036916 1.272171 0.209329 9 1 0 -2.036916 -1.272171 -0.209329 10 1 0 -1.361677 -0.762693 1.330228 11 1 0 0.115836 -2.506263 -0.184728 12 1 0 0.115836 2.506263 0.184728 13 1 0 2.210984 1.227189 0.272352 14 1 0 2.210984 -1.227189 -0.272352 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546189 5.0409018 2.6737055 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 218.5566582905 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation diene ex 2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000211 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911864 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000000192 0.000001593 -0.000001316 2 6 -0.000000192 -0.000001593 0.000001316 3 6 -0.000001306 0.000000809 -0.000004999 4 6 0.000003286 0.000007778 0.000007480 5 6 0.000003286 -0.000007778 -0.000007480 6 6 -0.000001306 -0.000000809 0.000004999 7 1 0.000000287 -0.000000821 -0.000003012 8 1 -0.000001764 -0.000000152 -0.000002596 9 1 -0.000001764 0.000000152 0.000002596 10 1 0.000000287 0.000000821 0.000003012 11 1 -0.000000452 -0.000000259 0.000001906 12 1 -0.000000452 0.000000259 -0.000001906 13 1 0.000000140 0.000000183 -0.000001525 14 1 0.000000140 -0.000000183 0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007778 RMS 0.000002967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005259 RMS 0.000001373 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= -1.05D-06 DEPred=-9.26D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 9.5750D-01 7.0536D-02 Trust test= 1.13D+00 RLast= 2.35D-02 DXMaxT set to 5.69D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00253 0.00702 0.01192 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03935 0.04152 0.04465 Eigenvalues --- 0.05185 0.07830 0.08254 0.09841 0.10519 Eigenvalues --- 0.10906 0.11508 0.12463 0.12532 0.18170 Eigenvalues --- 0.18210 0.20580 0.26427 0.28181 0.28799 Eigenvalues --- 0.30422 0.30638 0.31676 0.32469 0.33657 Eigenvalues --- 0.35903 0.35921 0.36021 0.36060 0.56684 Eigenvalues --- 0.57783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05538 -0.05390 0.00142 -0.00290 Iteration 1 RMS(Cart)= 0.00028978 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77263 0.00000 0.00001 0.00000 0.00001 2.77264 R2 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90961 -0.00001 -0.00006 -0.00001 -0.00006 2.90955 R9 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R10 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R11 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R12 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A2 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A3 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A4 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A5 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A6 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A7 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A8 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A9 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 A10 1.95327 0.00000 -0.00010 0.00000 -0.00011 1.95316 A11 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A12 1.89244 0.00000 0.00002 0.00000 0.00002 1.89247 A13 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A14 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A15 1.84949 0.00000 0.00002 0.00000 0.00003 1.84951 A16 1.95327 0.00000 -0.00010 0.00000 -0.00011 1.95316 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A19 1.89244 0.00000 0.00002 0.00000 0.00002 1.89247 A20 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A21 1.84949 0.00000 0.00002 0.00000 0.00003 1.84951 A22 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A23 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A24 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 D1 -0.24047 0.00000 -0.00020 0.00001 -0.00019 -0.24066 D2 2.92122 0.00000 -0.00019 0.00001 -0.00019 2.92104 D3 2.92122 0.00000 -0.00019 0.00001 -0.00019 2.92104 D4 -0.20027 0.00000 -0.00018 0.00000 -0.00018 -0.20045 D5 -0.03374 0.00000 -0.00001 -0.00001 -0.00002 -0.03376 D6 -3.10505 0.00000 0.00001 -0.00001 0.00001 -3.10504 D7 3.08731 0.00000 -0.00002 0.00000 -0.00003 3.08729 D8 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03374 0.00000 -0.00001 -0.00001 -0.00002 -0.03376 D10 -3.10505 0.00000 0.00001 -0.00001 0.00001 -3.10504 D11 3.08731 0.00000 -0.00002 0.00000 -0.00003 3.08729 D12 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52447 0.00000 0.00041 0.00000 0.00041 0.52488 D14 2.67372 0.00000 0.00039 0.00000 0.00040 2.67411 D15 -1.58610 0.00000 0.00046 0.00000 0.00046 -1.58564 D16 -2.68591 0.00000 0.00038 0.00000 0.00038 -2.68553 D17 -0.53667 0.00000 0.00036 0.00000 0.00037 -0.53630 D18 1.48669 0.00000 0.00043 0.00000 0.00043 1.48713 D19 -0.73593 0.00000 -0.00059 0.00000 -0.00058 -0.73651 D20 1.36343 0.00000 -0.00062 0.00000 -0.00063 1.36281 D21 -2.89418 0.00000 -0.00058 0.00000 -0.00058 -2.89477 D22 -2.89418 0.00000 -0.00058 0.00000 -0.00058 -2.89477 D23 -0.79483 0.00000 -0.00062 0.00000 -0.00062 -0.79545 D24 1.23074 0.00000 -0.00058 0.00001 -0.00058 1.23017 D25 1.36343 0.00000 -0.00062 0.00000 -0.00063 1.36281 D26 -2.82040 0.00000 -0.00066 0.00000 -0.00067 -2.82106 D27 -0.79483 0.00000 -0.00062 0.00000 -0.00062 -0.79545 D28 0.52447 0.00000 0.00041 0.00000 0.00041 0.52488 D29 -2.68591 0.00000 0.00038 0.00000 0.00038 -2.68553 D30 -1.58610 0.00000 0.00046 0.00000 0.00046 -1.58564 D31 1.48669 0.00000 0.00043 0.00000 0.00043 1.48713 D32 2.67372 0.00000 0.00039 0.00000 0.00040 2.67411 D33 -0.53667 0.00000 0.00036 0.00000 0.00037 -0.53630 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-7.248553D-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(1,13) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,7) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7171 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5463 -DE/DX = 0.0 ! ! A3 A(6,1,13) 120.7264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7171 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.5463 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.7264 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4112 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.8061 -DE/DX = 0.0 ! ! A9 A(4,3,11) 118.6631 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9141 -DE/DX = 0.0 ! ! A11 A(3,4,9) 110.859 -DE/DX = 0.0 ! ! A12 A(3,4,10) 108.429 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.943 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.5346 -DE/DX = 0.0 ! ! A15 A(9,4,10) 105.9679 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9141 -DE/DX = 0.0 ! ! A17 A(4,5,7) 109.5346 -DE/DX = 0.0 ! ! A18 A(4,5,8) 109.943 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.429 -DE/DX = 0.0 ! ! A20 A(6,5,8) 110.859 -DE/DX = 0.0 ! ! A21 A(7,5,8) 105.9679 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4112 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8061 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6631 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7778 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 167.3737 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 167.3737 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -11.4749 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9333 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9063 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 176.8901 -DE/DX = 0.0 ! ! D8 D(13,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9333 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -177.9063 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 176.8901 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0502 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 153.1927 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -90.877 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -153.8915 -DE/DX = 0.0 ! ! D17 D(11,3,4,9) -30.7489 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) 85.1813 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1654 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) 78.1189 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) -165.8246 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -165.8246 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) -45.5403 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 70.5163 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 78.1189 -DE/DX = 0.0 ! ! D26 D(10,4,5,7) -161.5968 -DE/DX = 0.0 ! ! D27 D(10,4,5,8) -45.5403 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0502 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8915 -DE/DX = 0.0 ! ! D30 D(7,5,6,1) -90.877 -DE/DX = 0.0 ! ! D31 D(7,5,6,12) 85.1813 -DE/DX = 0.0 ! ! D32 D(8,5,6,1) 153.1927 -DE/DX = 0.0 ! ! D33 D(8,5,6,12) -30.7489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252097 0.723969 0.118519 2 6 0 1.252097 -0.723970 -0.118519 3 6 0 0.105583 -1.423501 -0.092676 4 6 0 -1.203507 -0.736234 0.225008 5 6 0 -1.203506 0.736235 -0.225008 6 6 0 0.105585 1.423501 0.092676 7 1 0 -1.369828 0.789064 -1.314757 8 1 0 -2.045067 1.267746 0.234652 9 1 0 -2.045068 -1.267744 -0.234652 10 1 0 -1.369829 -0.789063 1.314756 11 1 0 0.107683 -2.502082 -0.234661 12 1 0 0.107686 2.502082 0.234661 13 1 0 2.202833 1.221514 0.296766 14 1 0 2.202832 -1.221516 -0.296765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467213 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858938 2.479546 1.512275 0.000000 5 C 2.479546 2.858938 2.528970 1.539701 0.000000 6 C 1.343318 2.443507 2.853030 2.528970 1.512275 7 H 2.988814 3.254957 2.926733 2.173723 1.103633 8 H 3.343721 3.868197 3.460527 2.173534 1.096364 9 H 3.868197 3.343721 2.160953 1.096364 2.173534 10 H 3.254957 2.988814 2.135467 1.103633 2.173723 11 H 3.441195 2.117747 1.087888 2.246939 3.493710 12 H 2.117747 3.441195 3.939208 3.493710 2.246939 13 H 1.087760 2.204829 3.397974 3.929514 3.480071 14 H 2.204829 1.087760 2.116814 3.480071 3.929514 6 7 8 9 10 6 C 0.000000 7 H 2.135467 0.000000 8 H 2.160953 1.756630 0.000000 9 H 3.460527 2.419304 2.578557 0.000000 10 H 2.926733 3.066728 2.419304 1.756630 0.000000 11 H 3.939208 3.765805 4.366485 2.481517 2.741929 12 H 1.087888 2.741929 2.481517 4.366485 3.765805 13 H 2.116814 3.943086 4.248606 4.952118 4.224055 14 H 3.397974 4.224055 4.952118 4.248606 3.943086 11 12 13 14 11 H 0.000000 12 H 5.026124 0.000000 13 H 4.305489 2.456289 0.000000 14 H 2.456289 4.305489 2.514095 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 1.260248 0.726189 0.104061 2 6 0 1.260248 -0.726189 -0.104061 3 6 0 0.113735 -1.425066 -0.064275 4 6 0 -1.195355 -0.731602 0.239642 5 6 0 -1.195355 0.731602 -0.239642 6 6 0 0.113735 1.425066 0.064275 7 1 0 -1.361677 0.762693 -1.330228 8 1 0 -2.036916 1.272171 0.209329 9 1 0 -2.036916 -1.272171 -0.209329 10 1 0 -1.361677 -0.762693 1.330228 11 1 0 0.115836 -2.506263 -0.184728 12 1 0 0.115836 2.506263 0.184728 13 1 0 2.210984 1.227189 0.272352 14 1 0 2.210984 -1.227189 -0.272352 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546189 5.0409018 2.6737055 ********************************************************************** 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 -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55215 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72750 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74442 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00183 0.11366 0.10144 0.69263 2 2S -0.00011 -0.00020 0.00516 0.00470 0.03442 3 2PX 0.00011 0.00001 0.00022 0.00023 -0.00009 4 2PY 0.00001 0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 0.00300 -0.00823 7 3PX -0.00016 -0.00101 -0.00165 -0.00203 0.00130 8 3PY 0.00034 -0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 -0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 -0.00005 -0.00123 -0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00113 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 -0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 -0.00003 0.00000 0.00001 0.00004 15 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 0.00183 0.11366 -0.10144 0.69263 17 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 18 2PX 0.00011 -0.00001 0.00022 -0.00023 -0.00009 19 2PY -0.00001 0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 -0.00300 -0.00823 22 3PX -0.00016 0.00101 -0.00165 0.00203 0.00130 23 3PY -0.00034 -0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 -0.00003 0.00000 0.00001 -0.00004 30 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02265 0.02473 0.69234 -0.69416 -0.11401 32 2S 0.00084 0.00112 0.03444 -0.03454 -0.00614 33 2PX 0.00013 0.00007 -0.00007 0.00010 -0.00020 34 2PY -0.00013 0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 0.00424 -0.01049 0.01073 0.00523 37 3PX -0.00192 -0.00161 -0.00001 -0.00002 0.00117 38 3PY 0.00130 0.00170 -0.00187 0.00162 0.00154 39 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 0.00665 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 0.70174 0.70184 -0.02274 0.02487 0.00256 47 2S 0.03531 0.03572 -0.00137 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 -0.01837 0.00280 -0.00302 -0.00067 52 3PX -0.00104 -0.00116 0.00164 -0.00116 -0.00021 53 3PY 0.00112 -0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 58 4XY 0.00006 0.00002 0.00014 -0.00010 -0.00004 59 4XZ 0.00003 0.00006 0.00006 -0.00004 -0.00003 60 4YZ 0.00012 -0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70174 -0.70184 -0.02274 -0.02487 0.00256 62 2S 0.03531 -0.03572 -0.00137 -0.00124 0.00008 63 2PX 0.00008 -0.00004 -0.00019 -0.00010 -0.00006 64 2PY 0.00001 0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 -0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 0.01837 0.00280 0.00302 -0.00067 67 3PX -0.00104 0.00116 0.00164 0.00116 -0.00021 68 3PY -0.00112 -0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 -0.00010 0.00004 74 4XZ -0.00003 0.00006 -0.00006 -0.00004 0.00003 75 4YZ 0.00012 0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02265 -0.02473 0.69233 0.69416 -0.11401 77 2S 0.00084 -0.00112 0.03444 0.03454 -0.00614 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 -0.00424 -0.01049 -0.01073 0.00523 82 3PX -0.00192 0.00161 -0.00001 0.00002 0.00117 83 3PY -0.00130 0.00170 0.00187 0.00162 -0.00154 84 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 -0.00665 0.00096 88 4XY -0.00007 0.00012 -0.00011 -0.00008 0.00001 89 4XZ -0.00003 0.00006 0.00001 0.00003 -0.00002 90 4YZ -0.00005 -0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 92 2S 0.00211 -0.00196 0.00015 0.00040 -0.00006 93 8 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 94 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 95 9 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 96 2S 0.00174 0.00209 0.00044 0.00025 0.00012 97 10 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 100 2S 0.00037 0.00020 0.00095 -0.00109 0.00009 101 12 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 0.00109 0.00009 103 13 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 104 2S 0.00013 0.00033 0.00051 0.00042 0.00116 105 14 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 106 2S 0.00013 -0.00033 0.00051 -0.00042 0.00116 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 1 1 C 1S 0.69477 -0.09472 0.10588 0.07315 -0.07804 2 2S 0.03505 0.18078 -0.20689 -0.14545 0.15890 3 2PX -0.00018 -0.05349 -0.00090 0.06342 -0.00988 4 2PY -0.00030 -0.02014 0.03759 -0.08558 0.09620 5 2PZ -0.00005 -0.00798 0.00637 -0.00081 0.01613 6 3S -0.01718 0.11810 -0.15156 -0.09248 0.11542 7 3PX 0.00371 -0.00463 -0.00865 -0.01138 0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00230 0.00818 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 14 4XZ -0.00001 0.00140 -0.00130 -0.00131 0.00073 15 4YZ 0.00008 0.00181 -0.00266 0.00033 -0.00010 16 2 C 1S -0.69477 -0.09472 0.10588 -0.07315 0.07804 17 2S -0.03505 0.18078 -0.20689 0.14545 -0.15890 18 2PX 0.00018 -0.05349 -0.00090 -0.06342 0.00988 19 2PY -0.00030 0.02014 -0.03759 -0.08558 0.09620 20 2PZ -0.00005 0.00798 -0.00637 -0.00081 0.01613 21 3S 0.01718 0.11810 -0.15156 0.09248 -0.11542 22 3PX -0.00371 -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 -0.00230 0.00818 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 -0.00266 -0.00033 0.00010 31 3 C 1S 0.10180 -0.09272 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17664 -0.02993 0.24688 -0.02809 33 2PX 0.00015 0.01119 -0.10978 0.02206 -0.16969 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00573 35 2PZ -0.00001 0.00628 0.01060 0.00577 0.03163 36 3S -0.00799 0.11313 -0.02380 0.19779 -0.04087 37 3PX -0.00095 -0.00119 -0.01982 -0.00003 -0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00747 39 3PZ -0.00020 0.00043 0.00184 0.00085 0.00807 40 4XX -0.00065 0.00303 0.00195 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 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0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 92 2S -0.00438 -0.00437 0.00034 -0.01564 -0.00024 93 8 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 94 2S -0.00879 -0.00697 0.00003 -0.00028 0.00078 95 9 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 96 2S 0.00093 0.00164 0.00053 0.00000 0.00001 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00026 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00357 -0.00002 99 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 100 2S 0.00016 0.00000 0.00010 0.00001 0.00000 101 12 H 1S 0.03861 -0.00001 0.04511 0.00044 -0.00130 102 2S 0.02298 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 104 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 105 14 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 106 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 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 0.00000 0.00003 0.00000 0.00009 0.00001 92 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 93 8 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 94 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00657 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 104 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21337 92 2S 0.11382 0.16546 93 8 H 1S -0.00046 -0.00766 0.21525 94 2S -0.00741 -0.02222 0.11366 0.15702 95 9 H 1S -0.00002 -0.00119 0.00000 -0.00005 0.21525 96 2S -0.00091 -0.00488 -0.00005 0.00003 0.11366 97 10 H 1S 0.00000 0.00047 -0.00002 -0.00091 -0.00046 98 2S 0.00047 0.00576 -0.00119 -0.00488 -0.00766 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 100 2S 0.00000 0.00003 0.00000 -0.00014 -0.00064 101 12 H 1S 0.00000 0.00021 -0.00001 -0.00067 0.00000 102 2S 0.00020 0.00213 -0.00064 -0.00284 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 -0.00017 0.00000 -0.00014 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.15702 97 10 H 1S -0.00741 0.21337 98 2S -0.02222 0.11382 0.16546 99 11 H 1S -0.00067 0.00000 0.00021 0.21637 100 2S -0.00284 0.00020 0.00213 0.11352 0.15730 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00014 0.00000 0.00003 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00001 0.00000 -0.00016 105 14 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00114 106 2S -0.00014 -0.00001 -0.00017 -0.00103 -0.00584 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15730 103 13 H 1S -0.00002 -0.00114 0.21740 104 2S -0.00103 -0.00584 0.11592 0.16575 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00068 0.21740 106 2S 0.00000 -0.00016 -0.00068 -0.00373 0.11592 106 106 2S 0.16575 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75979 4 2PY 0.73306 5 2PZ 0.57773 6 3S 0.50231 7 3PX 0.20187 8 3PY 0.20061 9 3PZ 0.43062 10 4XX 0.01006 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75979 19 2PY 0.73306 20 2PZ 0.57773 21 3S 0.50231 22 3PX 0.20187 23 3PY 0.20061 24 3PZ 0.43062 25 4XX 0.01006 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 0.74278 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53290 37 3PX 0.18345 38 3PY 0.23507 39 3PZ 0.41585 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 0.70623 49 2PY 0.69361 50 2PZ 0.71190 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25607 54 3PZ 0.33248 55 4XX 0.00163 56 4YY -0.00284 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00562 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70623 64 2PY 0.69361 65 2PZ 0.71190 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25607 69 3PZ 0.33248 70 4XX 0.00163 71 4YY -0.00284 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00562 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74278 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53290 82 3PX 0.18345 83 3PY 0.23507 84 3PZ 0.41585 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 0.52575 92 2S 0.32474 93 8 H 1S 0.53050 94 2S 0.32996 95 9 H 1S 0.53050 96 2S 0.32996 97 10 H 1S 0.52575 98 2S 0.32474 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53343 104 2S 0.34384 105 14 H 1S 0.53343 106 2S 0.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826533 0.435945 -0.032209 -0.027376 -0.035412 0.665140 2 C 0.435945 4.826533 0.665140 -0.035412 -0.027376 -0.032209 3 C -0.032209 0.665140 4.934188 0.371959 -0.028043 -0.039829 4 C -0.027376 -0.035412 0.371959 5.031069 0.372898 -0.028043 5 C -0.035412 -0.027376 -0.028043 0.372898 5.031069 0.371959 6 C 0.665140 -0.032209 -0.039829 -0.028043 0.371959 4.934188 7 H -0.007363 0.003804 0.001467 -0.036884 0.359889 -0.041258 8 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029607 9 H 0.000777 0.003138 -0.029607 0.364913 -0.032903 0.003796 10 H 0.003804 -0.007363 -0.041258 0.359889 -0.036884 0.001467 11 H 0.005070 -0.035830 0.361435 -0.051534 0.003778 0.000277 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H 0.361584 -0.047884 0.005828 -0.000093 0.006482 -0.050023 14 H -0.047884 0.361584 -0.050023 0.006482 -0.000093 0.005828 7 8 9 10 11 12 1 C -0.007363 0.003138 0.000777 0.003804 0.005070 -0.035830 2 C 0.003804 0.000777 0.003138 -0.007363 -0.035830 0.005070 3 C 0.001467 0.003796 -0.029607 -0.041258 0.361435 0.000277 4 C -0.036884 -0.032903 0.364913 0.359889 -0.051534 0.003778 5 C 0.359889 0.364913 -0.032903 -0.036884 0.003778 -0.051534 6 C -0.041258 -0.029607 0.003796 0.001467 0.000277 0.361435 7 H 0.606477 -0.037751 -0.006989 0.006696 0.000035 0.002540 8 H -0.037751 0.599598 -0.000074 -0.006989 -0.000140 -0.004158 9 H -0.006989 -0.000074 0.599598 -0.037751 -0.004158 -0.000140 10 H 0.006696 -0.006989 -0.037751 0.606477 0.002540 0.000035 11 H 0.000035 -0.000140 -0.004158 0.002540 0.600707 0.000013 12 H 0.002540 -0.004158 -0.000140 0.000035 0.000013 0.600707 13 H -0.000178 -0.000148 0.000009 0.000007 -0.000167 -0.008027 14 H 0.000007 0.000009 -0.000148 -0.000178 -0.008027 -0.000167 13 14 1 C 0.361584 -0.047884 2 C -0.047884 0.361584 3 C 0.005828 -0.050023 4 C -0.000093 0.006482 5 C 0.006482 -0.000093 6 C -0.050023 0.005828 7 H -0.000178 0.000007 8 H -0.000148 0.000009 9 H 0.000009 -0.000148 10 H 0.000007 -0.000178 11 H -0.000167 -0.008027 12 H -0.008027 -0.000167 13 H 0.614992 -0.005104 14 H -0.005104 0.614992 Mulliken charges: 1 1 C -0.115916 2 C -0.115916 3 C -0.123120 4 C -0.298740 5 C -0.298740 6 C -0.123120 7 H 0.149509 8 H 0.139540 9 H 0.139540 10 H 0.149509 11 H 0.126003 12 H 0.126003 13 H 0.122724 14 H 0.122724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006808 2 C 0.006808 3 C 0.002884 4 C -0.009691 5 C -0.009691 6 C 0.002884 Electronic spatial extent (au): = 508.2734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7693 XY= 0.0000 XZ= 0.0000 YZ= 0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9259 YYYY= -295.4758 ZZZZ= -60.8116 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1324 ZZZX= 0.0000 ZZZY= -1.8240 XXYY= -102.1107 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= 2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566582905D+02 E-N=-9.769027710497D+02 KE= 2.310702768770D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184926 15.882063 2 O -10.184723 15.887382 3 O -10.181281 15.879026 4 O -10.181276 15.879187 5 O -10.178739 15.878824 6 O -10.178423 15.886177 7 O -0.830300 1.419656 8 O -0.734818 1.480467 9 O -0.734337 1.570653 10 O -0.612581 1.422452 11 O -0.582388 1.404169 12 O -0.500394 0.933239 13 O -0.482825 1.204859 14 O -0.437451 1.017375 15 O -0.414282 1.375260 16 O -0.409557 1.201301 17 O -0.385813 1.195959 18 O -0.364717 1.090139 19 O -0.328119 1.372587 20 O -0.313209 1.333398 21 O -0.299453 1.035112 22 O -0.205534 1.185855 23 V -0.017099 1.275008 24 V 0.087438 1.264402 25 V 0.097602 0.949202 26 V 0.139784 0.930290 27 V 0.141194 1.058624 28 V 0.153433 0.988391 29 V 0.168561 1.270857 30 V 0.173872 1.208757 31 V 0.194524 1.184255 32 V 0.212177 1.077840 33 V 0.234549 1.426704 34 V 0.256401 1.641524 35 V 0.269833 1.467059 36 V 0.342138 1.413716 37 V 0.408963 1.817358 38 V 0.482469 1.628971 39 V 0.487831 1.517299 40 V 0.530941 1.953038 41 V 0.552145 1.763371 42 V 0.582370 1.939072 43 V 0.586185 2.105915 44 V 0.601620 2.225225 45 V 0.608767 2.045169 46 V 0.637385 2.141045 47 V 0.643082 2.560790 48 V 0.648371 1.998355 49 V 0.661954 2.269232 50 V 0.724472 2.229355 51 V 0.734614 2.176179 52 V 0.765705 2.541569 53 V 0.833991 2.578877 54 V 0.850270 2.670968 55 V 0.851710 2.756101 56 V 0.865260 2.638828 57 V 0.876705 2.647846 58 V 0.909491 2.725514 59 V 0.912494 2.524787 60 V 0.943331 2.608214 61 V 0.952752 2.654482 62 V 0.965006 2.506395 63 V 1.063428 2.192803 64 V 1.066519 2.232495 65 V 1.086129 2.133548 66 V 1.166709 2.259604 67 V 1.250671 2.325638 68 V 1.345484 2.444075 69 V 1.385830 2.441856 70 V 1.410883 2.481040 71 V 1.508589 2.637443 72 V 1.517417 2.712524 73 V 1.579180 2.734355 74 V 1.598288 2.740336 75 V 1.703917 2.741887 76 V 1.727495 3.076439 77 V 1.852851 3.098233 78 V 1.861082 3.120860 79 V 1.901948 3.181444 80 V 1.933651 3.448409 81 V 1.943514 3.337561 82 V 2.007184 3.402899 83 V 2.036432 3.319054 84 V 2.054978 3.426071 85 V 2.181324 3.483577 86 V 2.187767 3.599850 87 V 2.226526 3.577670 88 V 2.238292 3.487710 89 V 2.327996 3.649339 90 V 2.383220 3.764767 91 V 2.389578 3.743424 92 V 2.520231 3.898899 93 V 2.530332 4.099809 94 V 2.559984 3.895470 95 V 2.609181 4.085072 96 V 2.679284 4.302005 97 V 2.691828 4.552213 98 V 2.744415 4.443185 99 V 2.946019 4.824717 100 V 3.174991 4.902678 101 V 4.099161 10.157254 102 V 4.160984 10.201505 103 V 4.172040 10.226219 104 V 4.373234 10.217756 105 V 4.386640 10.231231 106 V 4.602483 10.324307 Total kinetic energy from orbitals= 2.310702768770D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C6H8|JJR115|19-Feb -2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine pop=full gfprint||Optimisation diene ex 2 B3LYP||0,1|C,1 .2520974241,0.7239690266,0.1185189482|C,1.252096707,-0.7239701363,-0.1 185189619|C,0.105583338,-1.4235012078,-0.0926756947|C,-1.2035067396,-0 .736234045,0.2250077248|C,-1.2035059776,0.7362354047,-0.2250079669|C,0 .1055847611,1.423501251,0.0926755744|H,-1.3698280296,0.789064091,-1.31 47565247|H,-2.0450665457,1.2677458856,0.2346519786|H,-2.045067799,-1.2 67743679,-0.2346523006|H,-1.3698289474,-0.7890625658,1.3147562667|H,0. 1076833292,-2.5020818246,-0.2346614709|H,0.1076858234,2.5020818655,0.2 346613522|H,2.2028334285,1.2215138799,0.2967655328|H,2.2028322275,-1.2 215159459,-0.296765458||Version=EM64W-G09RevD.01|State=1-A|HF=-233.418 9119|RMSD=2.936e-009|RMSF=2.967e-006|Dipole=-0.1486413,0.,0.|Quadrupol e=1.1523721,0.8935205,-2.0458926,-0.0000001,0.0000003,0.3566573|PG=C01 [X(C6H8)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 5 minutes 58.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 18:59:57 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation diene ex 2 B3LYP.chk" ----------------------------- Optimisation diene ex 2 B3LYP ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2520974241,0.7239690266,0.1185189482 C,0,1.252096707,-0.7239701363,-0.1185189619 C,0,0.105583338,-1.4235012078,-0.0926756947 C,0,-1.2035067396,-0.736234045,0.2250077248 C,0,-1.2035059776,0.7362354047,-0.2250079669 C,0,0.1055847611,1.423501251,0.0926755744 H,0,-1.3698280296,0.789064091,-1.3147565247 H,0,-2.0450665457,1.2677458856,0.2346519786 H,0,-2.045067799,-1.267743679,-0.2346523006 H,0,-1.3698289474,-0.7890625658,1.3147562667 H,0,0.1076833292,-2.5020818246,-0.2346614709 H,0,0.1076858234,2.5020818655,0.2346613522 H,0,2.2028334285,1.2215138799,0.2967655328 H,0,2.2028322275,-1.2215159459,-0.296765458 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(1,13) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7171 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 118.5463 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 120.7264 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7171 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.5463 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.7264 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4112 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.8061 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 118.6631 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9141 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 110.859 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 108.429 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 109.943 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 109.5346 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 105.9679 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9141 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 109.5346 calculate D2E/DX2 analytically ! ! A18 A(4,5,8) 109.943 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 108.429 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 110.859 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 105.9679 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4112 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8061 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6631 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7778 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 167.3737 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 167.3737 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) -11.4749 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9333 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.9063 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) 176.8901 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9333 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -177.9063 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 176.8901 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0502 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 153.1927 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) -90.877 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,5) -153.8915 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,9) -30.7489 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,10) 85.1813 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.1654 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) 78.1189 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) -165.8246 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -165.8246 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,7) -45.5403 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 70.5163 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 78.1189 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,7) -161.5968 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,8) -45.5403 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0502 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8915 calculate D2E/DX2 analytically ! ! D30 D(7,5,6,1) -90.877 calculate D2E/DX2 analytically ! ! D31 D(7,5,6,12) 85.1813 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,1) 153.1927 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,12) -30.7489 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 1.252097 0.723969 0.118519 2 6 0 1.252097 -0.723970 -0.118519 3 6 0 0.105583 -1.423501 -0.092676 4 6 0 -1.203507 -0.736234 0.225008 5 6 0 -1.203506 0.736235 -0.225008 6 6 0 0.105585 1.423501 0.092676 7 1 0 -1.369828 0.789064 -1.314757 8 1 0 -2.045067 1.267746 0.234652 9 1 0 -2.045068 -1.267744 -0.234652 10 1 0 -1.369829 -0.789063 1.314756 11 1 0 0.107683 -2.502082 -0.234661 12 1 0 0.107686 2.502082 0.234661 13 1 0 2.202833 1.221514 0.296766 14 1 0 2.202832 -1.221516 -0.296765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467213 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858938 2.479546 1.512275 0.000000 5 C 2.479546 2.858938 2.528970 1.539701 0.000000 6 C 1.343318 2.443507 2.853030 2.528970 1.512275 7 H 2.988814 3.254957 2.926733 2.173723 1.103633 8 H 3.343721 3.868197 3.460527 2.173534 1.096364 9 H 3.868197 3.343721 2.160953 1.096364 2.173534 10 H 3.254957 2.988814 2.135467 1.103633 2.173723 11 H 3.441195 2.117747 1.087888 2.246939 3.493710 12 H 2.117747 3.441195 3.939208 3.493710 2.246939 13 H 1.087760 2.204829 3.397974 3.929514 3.480071 14 H 2.204829 1.087760 2.116814 3.480071 3.929514 6 7 8 9 10 6 C 0.000000 7 H 2.135467 0.000000 8 H 2.160953 1.756630 0.000000 9 H 3.460527 2.419304 2.578557 0.000000 10 H 2.926733 3.066728 2.419304 1.756630 0.000000 11 H 3.939208 3.765805 4.366485 2.481517 2.741929 12 H 1.087888 2.741929 2.481517 4.366485 3.765805 13 H 2.116814 3.943086 4.248606 4.952118 4.224055 14 H 3.397974 4.224055 4.952118 4.248606 3.943086 11 12 13 14 11 H 0.000000 12 H 5.026124 0.000000 13 H 4.305489 2.456289 0.000000 14 H 2.456289 4.305489 2.514095 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 1.260248 0.726189 0.104061 2 6 0 1.260248 -0.726189 -0.104061 3 6 0 0.113735 -1.425066 -0.064275 4 6 0 -1.195355 -0.731602 0.239642 5 6 0 -1.195355 0.731602 -0.239642 6 6 0 0.113735 1.425066 0.064275 7 1 0 -1.361677 0.762693 -1.330228 8 1 0 -2.036916 1.272171 0.209329 9 1 0 -2.036916 -1.272171 -0.209329 10 1 0 -1.361677 -0.762693 1.330228 11 1 0 0.115836 -2.506263 -0.184728 12 1 0 0.115836 2.506263 0.184728 13 1 0 2.210984 1.227189 0.272352 14 1 0 2.210984 -1.227189 -0.272352 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546189 5.0409018 2.6737055 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381524377139 1.372297774636 0.196646384893 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 2.381524377139 1.372297774636 0.196646384893 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 2.381524377139 1.372297774636 0.196646384893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381524377139 1.372297774636 0.196646384893 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.381524355489 -1.372297811611 -0.196646385018 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 2.381524355489 -1.372297811611 -0.196646385018 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 2.381524355489 -1.372297811611 -0.196646385018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.381524355489 -1.372297811611 -0.196646385018 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.214928737154 -2.692984537566 -0.121462598039 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 0.214928737154 -2.692984537566 -0.121462598039 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 0.214928737154 -2.692984537566 -0.121462598039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.214928737154 -2.692984537566 -0.121462598039 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.258893607848 -1.382527653439 0.452858264370 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 -2.258893607848 -1.382527653439 0.452858264370 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 -2.258893607848 -1.382527653439 0.452858264370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.258893607848 -1.382527653439 0.452858264370 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.258893584922 1.382527688681 -0.452858264350 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 -2.258893584922 1.382527688681 -0.452858264350 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 -2.258893584922 1.382527688681 -0.452858264350 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.258893584922 1.382527688681 -0.452858264350 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.214928779505 2.692984534396 0.121462598252 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 0.214928779505 2.692984534396 0.121462598252 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 0.214928779505 2.692984534396 0.121462598252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.214928779505 2.692984534396 0.121462598252 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.573196858630 1.441280291365 -2.513765671957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.573196858630 1.441280291365 -2.513765671957 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.849213039438 2.404055386507 0.395574509505 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 -3.849213039438 2.404055386507 0.395574509505 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.849213077473 -2.404055325159 -0.395574512480 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.849213077473 -2.404055325159 -0.395574512480 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.573196884721 -1.441280254398 2.513765671446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.573196884721 -1.441280254398 2.513765671446 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.218898141788 -4.736151034511 -0.349085128816 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.218898141788 -4.736151034511 -0.349085128816 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.218898215407 4.736151030961 0.349085131569 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 0.218898215407 4.736151030961 0.349085131569 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.178154600251 2.319051181258 0.514670241945 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 4.178154600251 2.319051181258 0.514670241945 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.178154563719 -2.319051246607 -0.514670241865 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 4.178154563719 -2.319051246607 -0.514670241865 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 218.5566582905 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation diene ex 2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911864 A.U. after 1 cycles NFock= 1 Conv=0.99D-09 -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 8.14D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-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. 19 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= 4.17D-14 3.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 232 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 -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55215 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72750 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74442 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00183 0.11366 0.10144 0.69263 2 2S -0.00011 -0.00020 0.00516 0.00470 0.03442 3 2PX 0.00011 0.00001 0.00022 0.00023 -0.00009 4 2PY 0.00001 0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 0.00300 -0.00823 7 3PX -0.00016 -0.00101 -0.00165 -0.00203 0.00130 8 3PY 0.00034 -0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 -0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 -0.00005 -0.00123 -0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00113 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 -0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 -0.00003 0.00000 0.00001 0.00004 15 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 0.00183 0.11366 -0.10144 0.69263 17 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 18 2PX 0.00011 -0.00001 0.00022 -0.00023 -0.00009 19 2PY -0.00001 0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 -0.00300 -0.00823 22 3PX -0.00016 0.00101 -0.00165 0.00203 0.00130 23 3PY -0.00034 -0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 -0.00003 0.00000 0.00001 -0.00004 30 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02265 0.02473 0.69234 -0.69416 -0.11401 32 2S 0.00084 0.00112 0.03444 -0.03454 -0.00614 33 2PX 0.00013 0.00007 -0.00007 0.00010 -0.00020 34 2PY -0.00013 0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 0.00424 -0.01049 0.01073 0.00523 37 3PX -0.00192 -0.00161 -0.00001 -0.00002 0.00117 38 3PY 0.00130 0.00170 -0.00187 0.00162 0.00154 39 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 0.00665 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 0.70174 0.70184 -0.02274 0.02487 0.00256 47 2S 0.03531 0.03572 -0.00137 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 -0.01837 0.00280 -0.00302 -0.00067 52 3PX -0.00104 -0.00116 0.00164 -0.00116 -0.00021 53 3PY 0.00112 -0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 58 4XY 0.00006 0.00002 0.00014 -0.00010 -0.00004 59 4XZ 0.00003 0.00006 0.00006 -0.00004 -0.00003 60 4YZ 0.00012 -0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70174 -0.70184 -0.02274 -0.02487 0.00256 62 2S 0.03531 -0.03572 -0.00137 -0.00124 0.00008 63 2PX 0.00008 -0.00004 -0.00019 -0.00010 -0.00006 64 2PY 0.00001 0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 -0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 0.01837 0.00280 0.00302 -0.00067 67 3PX -0.00104 0.00116 0.00164 0.00116 -0.00021 68 3PY -0.00112 -0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 -0.00010 0.00004 74 4XZ -0.00003 0.00006 -0.00006 -0.00004 0.00003 75 4YZ 0.00012 0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02265 -0.02473 0.69233 0.69416 -0.11401 77 2S 0.00084 -0.00112 0.03444 0.03454 -0.00614 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 -0.00424 -0.01049 -0.01073 0.00523 82 3PX -0.00192 0.00161 -0.00001 0.00002 0.00117 83 3PY -0.00130 0.00170 0.00187 0.00162 -0.00154 84 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 -0.00665 0.00096 88 4XY -0.00007 0.00012 -0.00011 -0.00008 0.00001 89 4XZ -0.00003 0.00006 0.00001 0.00003 -0.00002 90 4YZ -0.00005 -0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 92 2S 0.00211 -0.00196 0.00015 0.00040 -0.00006 93 8 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 94 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 95 9 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 96 2S 0.00174 0.00209 0.00044 0.00025 0.00012 97 10 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 100 2S 0.00037 0.00020 0.00095 -0.00109 0.00009 101 12 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 0.00109 0.00009 103 13 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 104 2S 0.00013 0.00033 0.00051 0.00042 0.00116 105 14 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 106 2S 0.00013 -0.00033 0.00051 -0.00042 0.00116 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 1 1 C 1S 0.69477 -0.09472 0.10588 0.07315 -0.07804 2 2S 0.03505 0.18078 -0.20689 -0.14545 0.15890 3 2PX -0.00018 -0.05349 -0.00090 0.06342 -0.00988 4 2PY -0.00030 -0.02014 0.03759 -0.08558 0.09620 5 2PZ -0.00005 -0.00798 0.00637 -0.00081 0.01613 6 3S -0.01718 0.11810 -0.15156 -0.09248 0.11542 7 3PX 0.00371 -0.00463 -0.00865 -0.01138 0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00230 0.00818 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 14 4XZ -0.00001 0.00140 -0.00130 -0.00131 0.00073 15 4YZ 0.00008 0.00181 -0.00266 0.00033 -0.00010 16 2 C 1S -0.69477 -0.09472 0.10588 -0.07315 0.07804 17 2S -0.03505 0.18078 -0.20689 0.14545 -0.15890 18 2PX 0.00018 -0.05349 -0.00090 -0.06342 0.00988 19 2PY -0.00030 0.02014 -0.03759 -0.08558 0.09620 20 2PZ -0.00005 0.00798 -0.00637 -0.00081 0.01613 21 3S 0.01718 0.11810 -0.15156 0.09248 -0.11542 22 3PX -0.00371 -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 -0.00230 0.00818 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 -0.00266 -0.00033 0.00010 31 3 C 1S 0.10180 -0.09272 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17664 -0.02993 0.24688 -0.02809 33 2PX 0.00015 0.01119 -0.10978 0.02206 -0.16969 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00573 35 2PZ -0.00001 0.00628 0.01060 0.00577 0.03163 36 3S -0.00799 0.11313 -0.02380 0.19779 -0.04086 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 0.00184 0.00085 0.00807 40 4XX -0.00065 0.00303 0.00195 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 44 4XZ -0.00003 -0.00182 -0.00154 -0.00233 -0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 0.00181 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06273 -0.10245 47 2S -0.00027 0.16567 0.21508 0.12108 0.20646 48 2PX 0.00004 0.03692 -0.02490 0.04251 -0.01911 49 2PY 0.00000 0.01986 0.04044 -0.06396 -0.09803 50 2PZ 0.00001 -0.01380 -0.01050 -0.00032 0.04010 51 3S 0.00313 0.13094 0.18365 0.10491 0.20503 52 3PX 0.00096 0.00842 -0.01144 0.00690 -0.00977 53 3PY 0.00038 0.00474 0.00567 -0.01381 -0.03516 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01680 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 -0.00082 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 -0.00108 -0.00194 0.00304 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06273 0.10245 62 2S 0.00027 0.16567 0.21508 -0.12108 -0.20646 63 2PX -0.00004 0.03692 -0.02490 -0.04251 0.01911 64 2PY 0.00000 -0.01986 -0.04044 -0.06396 -0.09803 65 2PZ 0.00001 0.01380 0.01050 -0.00032 0.04010 66 3S -0.00313 0.13094 0.18365 -0.10491 -0.20503 67 3PX -0.00096 0.00842 -0.01144 -0.00690 0.00977 68 3PY 0.00038 -0.00474 -0.00567 -0.01381 -0.03516 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01680 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 0.00082 -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 -0.00108 -0.00194 -0.00304 -0.00532 76 6 C 1S -0.10180 -0.09272 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17664 -0.02993 -0.24688 0.02809 78 2PX -0.00015 0.01119 -0.10978 -0.02206 0.16969 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00573 80 2PZ -0.00001 -0.00628 -0.01060 0.00577 0.03163 81 3S 0.00799 0.11313 -0.02380 -0.19779 0.04086 82 3PX 0.00095 -0.00119 -0.01982 0.00003 0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00747 84 3PZ -0.00020 -0.00043 -0.00184 0.00085 0.00807 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 0.00182 0.00154 -0.00233 -0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00181 91 7 H 1S 0.00009 0.04332 0.06718 -0.03749 -0.09614 92 2S -0.00010 0.00153 0.01503 -0.00567 -0.03500 93 8 H 1S 0.00007 0.04002 0.07235 -0.03993 -0.09785 94 2S 0.00016 0.00578 0.01531 -0.00891 -0.03809 95 9 H 1S -0.00007 0.04002 0.07235 0.03993 0.09785 96 2S -0.00016 0.00578 0.01531 0.00891 0.03809 97 10 H 1S -0.00009 0.04332 0.06718 0.03749 0.09614 98 2S 0.00010 0.00153 0.01503 0.00567 0.03500 99 11 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 100 2S -0.00021 0.00377 -0.00150 0.01736 -0.00453 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00453 103 13 H 1S -0.00029 0.03726 -0.06326 -0.04174 0.07658 104 2S 0.00046 0.00411 -0.01426 -0.00203 0.02253 105 14 H 1S 0.00029 0.03726 -0.06326 0.04174 -0.07658 106 2S -0.00046 0.00411 -0.01426 0.00203 -0.02253 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 1 1 C 1S 0.05787 0.00560 0.06298 -0.02964 -0.00779 2 2S -0.11981 -0.01182 -0.13235 0.05837 0.01356 3 2PX -0.13459 -0.19486 -0.08088 0.10976 -0.15814 4 2PY 0.14376 -0.10994 -0.06822 0.02104 0.22255 5 2PZ 0.00802 -0.02662 -0.00179 0.07395 0.02813 6 3S -0.09809 -0.01757 -0.11924 0.09693 0.01672 7 3PX -0.05081 -0.06871 -0.05139 0.02025 -0.06038 8 3PY 0.03556 -0.03500 -0.02467 0.00015 0.08068 9 3PZ 0.00030 -0.00775 0.00010 0.03209 0.01110 10 4XX 0.00362 -0.00226 -0.00445 0.00392 0.00124 11 4YY -0.00408 -0.00214 0.00884 -0.00341 -0.00362 12 4ZZ 0.00435 -0.00015 0.00409 -0.00326 -0.00103 13 4XY -0.00691 0.00126 -0.00955 0.01038 -0.00194 14 4XZ -0.00088 -0.00036 -0.00405 -0.00108 -0.00079 15 4YZ -0.00282 -0.00093 -0.00018 -0.00044 -0.00071 16 2 C 1S 0.05787 0.00560 -0.06298 0.02964 -0.00779 17 2S -0.11981 -0.01182 0.13235 -0.05837 0.01356 18 2PX -0.13459 -0.19486 0.08088 -0.10976 -0.15814 19 2PY -0.14376 0.10994 -0.06822 0.02104 -0.22255 20 2PZ -0.00802 0.02662 -0.00179 0.07395 -0.02813 21 3S -0.09809 -0.01757 0.11924 -0.09693 0.01672 22 3PX -0.05081 -0.06871 0.05139 -0.02025 -0.06038 23 3PY -0.03556 0.03500 -0.02467 0.00015 -0.08068 24 3PZ -0.00030 0.00775 0.00010 0.03209 -0.01110 25 4XX 0.00362 -0.00226 0.00445 -0.00392 0.00124 26 4YY -0.00408 -0.00214 -0.00884 0.00341 -0.00362 27 4ZZ 0.00435 -0.00015 -0.00409 0.00326 -0.00103 28 4XY 0.00691 -0.00126 -0.00955 0.01038 0.00194 29 4XZ 0.00088 0.00036 -0.00405 -0.00108 0.00079 30 4YZ -0.00282 -0.00093 0.00018 0.00044 -0.00071 31 3 C 1S -0.10330 0.00586 0.05685 -0.03451 0.00301 32 2S 0.21139 -0.01185 -0.11853 0.07088 -0.00600 33 2PX 0.00130 -0.00201 0.08357 0.03737 0.27040 34 2PY -0.07477 0.20787 0.10829 -0.03177 0.04614 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0.11105 -0.10116 31 3 C 1S -0.05542 -0.04871 0.01039 -0.00075 -0.04238 32 2S -0.03673 0.17410 0.02893 0.20465 0.07122 33 2PX 0.14523 0.26494 0.33601 0.40732 0.19734 34 2PY 0.19888 0.19961 0.07911 0.19574 0.08638 35 2PZ 0.01225 0.01306 -0.02642 -0.02096 -0.00512 36 3S 2.47226 1.09197 0.24770 0.62046 1.60293 37 3PX 0.07857 0.46471 1.06736 1.32697 -0.20354 38 3PY 0.93243 0.43748 0.04540 -0.01342 0.79317 39 3PZ 0.17279 0.04102 -0.09411 -0.26698 0.12203 40 4XX 0.20728 0.69298 -0.20761 0.12664 0.60757 41 4YY 0.20406 -0.40986 0.35486 0.05615 -0.49060 42 4ZZ -0.36973 -0.37179 -0.02405 -0.08758 -0.19493 43 4XY 0.02916 0.36434 0.71637 0.67284 -0.03174 44 4XZ -0.00997 0.02216 0.13978 0.04591 -0.16747 45 4YZ 0.12055 -0.02312 0.00458 -0.10206 -0.02273 46 4 C 1S -0.02138 0.01298 -0.04021 -0.00247 0.04096 47 2S 0.13765 -0.05098 0.06145 0.00522 0.03383 48 2PX -0.10115 -0.07701 0.18152 0.12322 -0.11878 49 2PY 0.24713 0.08391 -0.09262 -0.14701 0.06037 50 2PZ -0.05270 0.02015 -0.04124 0.00251 0.03269 51 3S -0.26524 -0.13194 0.78759 0.30374 -1.33133 52 3PX -0.55008 -0.08286 0.40497 0.48260 -0.35086 53 3PY 0.71732 -0.08257 -0.28722 -0.69104 0.00539 54 3PZ -0.03573 -0.11124 -0.15960 0.06731 0.17214 55 4XX -0.56398 0.12096 0.18347 0.33513 0.04191 56 4YY 0.60435 -0.17969 -0.07483 -0.32354 -0.06793 57 4ZZ -0.13366 0.13031 -0.18114 -0.00166 0.12534 58 4XY 0.09424 0.18085 -0.34364 -0.14867 0.35472 59 4XZ 0.09993 0.11263 -0.20276 -0.08913 0.04021 60 4YZ -0.35657 -0.17949 0.05312 0.18015 -0.00538 61 5 C 1S 0.02138 0.01298 -0.04021 0.00247 -0.04096 62 2S -0.13765 -0.05098 0.06145 -0.00522 -0.03383 63 2PX 0.10115 -0.07701 0.18152 -0.12322 0.11878 64 2PY 0.24713 -0.08391 0.09262 -0.14701 0.06037 65 2PZ -0.05270 -0.02015 0.04124 0.00251 0.03269 66 3S 0.26524 -0.13194 0.78759 -0.30374 1.33133 67 3PX 0.55008 -0.08286 0.40497 -0.48260 0.35086 68 3PY 0.71732 0.08257 0.28722 -0.69104 0.00539 69 3PZ -0.03573 0.11124 0.15960 0.06731 0.17214 70 4XX 0.56398 0.12096 0.18347 -0.33513 -0.04191 71 4YY -0.60435 -0.17969 -0.07483 0.32354 0.06793 72 4ZZ 0.13366 0.13031 -0.18114 0.00166 -0.12534 73 4XY 0.09424 -0.18085 0.34364 -0.14867 0.35472 74 4XZ 0.09993 -0.11263 0.20276 -0.08913 0.04021 75 4YZ 0.35657 -0.17949 0.05312 -0.18015 0.00538 76 6 C 1S 0.05542 -0.04871 0.01039 0.00075 0.04238 77 2S 0.03673 0.17410 0.02893 -0.20465 -0.07122 78 2PX -0.14523 0.26494 0.33601 -0.40732 -0.19734 79 2PY 0.19888 -0.19961 -0.07911 0.19574 0.08638 80 2PZ 0.01225 -0.01306 0.02642 -0.02096 -0.00512 81 3S -2.47226 1.09197 0.24770 -0.62046 -1.60293 82 3PX -0.07857 0.46471 1.06736 -1.32697 0.20354 83 3PY 0.93243 -0.43748 -0.04540 -0.01342 0.79317 84 3PZ 0.17279 -0.04102 0.09411 -0.26698 0.12203 85 4XX -0.20728 0.69298 -0.20761 -0.12664 -0.60757 86 4YY -0.20406 -0.40986 0.35486 -0.05615 0.49060 87 4ZZ 0.36973 -0.37179 -0.02405 0.08758 0.19493 88 4XY 0.02916 -0.36434 -0.71637 0.67284 -0.03174 89 4XZ -0.00997 -0.02216 -0.13978 0.04591 -0.16747 90 4YZ -0.12055 -0.02312 0.00458 0.10206 0.02273 91 7 H 1S -0.06633 -0.01485 0.01266 0.03115 -0.01732 92 2S 0.02658 0.05400 0.02058 0.00309 -0.02257 93 8 H 1S -0.10336 -0.08781 0.07745 0.01831 0.04300 94 2S -0.03959 0.02018 0.02449 -0.00972 -0.14327 95 9 H 1S 0.10336 -0.08781 0.07745 -0.01831 -0.04300 96 2S 0.03959 0.02018 0.02449 0.00972 0.14327 97 10 H 1S 0.06633 -0.01485 0.01266 -0.03115 0.01732 98 2S -0.02658 0.05400 0.02058 -0.00309 0.02257 99 11 H 1S -0.14764 0.19984 -0.17537 -0.03479 0.22474 100 2S 0.24625 -0.01984 0.08337 -0.02735 0.03533 101 12 H 1S 0.14764 0.19984 -0.17537 0.03479 -0.22474 102 2S -0.24625 -0.01984 0.08337 0.02735 -0.03533 103 13 H 1S -0.07216 -0.08626 0.15648 0.02812 0.29324 104 2S 0.27451 -0.03592 -0.10991 -0.01442 0.08915 105 14 H 1S 0.07216 -0.08626 0.15648 -0.02812 -0.29324 106 2S -0.27451 -0.03592 -0.10991 0.01442 -0.08915 101 102 103 104 105 V V V V V Eigenvalues -- 4.09916 4.16098 4.17204 4.37323 4.38664 1 1 C 1S -0.27952 0.13919 0.17592 0.08568 -0.24333 2 2S 1.84289 -0.90990 -0.93010 -0.44103 1.43535 3 2PX -0.00408 0.10345 -0.15550 -0.14680 0.11660 4 2PY -0.04552 -0.14529 0.06801 0.10168 0.06251 5 2PZ -0.00595 -0.00227 -0.00574 -0.00665 0.03067 6 3S 0.62339 -0.40945 -0.88312 -0.77948 1.70182 7 3PX 0.03376 0.00564 0.25707 0.25121 -0.31469 8 3PY 0.02295 0.16180 -0.04601 -0.03369 -0.16257 9 3PZ 0.00463 0.00348 0.04070 0.03640 -0.05833 10 4XX -1.12451 0.42560 0.75108 0.44638 -1.00280 11 4YY -0.99187 0.60432 0.59838 0.35781 -1.16251 12 4ZZ -1.07977 0.55320 0.67296 0.29694 -0.90419 13 4XY -0.00406 0.05635 -0.08099 -0.12157 0.10932 14 4XZ -0.00989 0.00127 0.00351 0.01642 0.01256 15 4YZ 0.02028 0.02237 -0.02343 -0.01154 -0.02992 16 2 C 1S -0.27952 -0.13919 0.17592 0.08568 0.24333 17 2S 1.84289 0.90990 -0.93010 -0.44103 -1.43535 18 2PX -0.00408 -0.10345 -0.15550 -0.14680 -0.11660 19 2PY 0.04552 -0.14529 -0.06801 -0.10168 0.06251 20 2PZ 0.00595 -0.00227 0.00574 0.00665 0.03067 21 3S 0.62339 0.40945 -0.88312 -0.77948 -1.70182 22 3PX 0.03376 -0.00564 0.25707 0.25121 0.31469 23 3PY -0.02295 0.16180 0.04601 0.03369 -0.16257 24 3PZ -0.00463 0.00348 -0.04070 -0.03640 -0.05833 25 4XX -1.12451 -0.42560 0.75108 0.44638 1.00280 26 4YY -0.99187 -0.60432 0.59838 0.35781 1.16251 27 4ZZ -1.07977 -0.55320 0.67296 0.29694 0.90419 28 4XY 0.00406 0.05635 0.08099 0.12157 0.10932 29 4XZ 0.00989 0.00127 -0.00351 -0.01642 0.01256 30 4YZ 0.02028 -0.02237 -0.02343 -0.01154 0.02992 31 3 C 1S -0.15431 -0.29763 -0.15014 -0.26762 -0.04992 32 2S 1.08333 1.85271 0.85691 1.52963 0.18191 33 2PX 0.09419 0.00882 -0.16071 -0.03695 -0.17078 34 2PY 0.06784 -0.04937 -0.06611 -0.14311 -0.07329 35 2PZ 0.00089 -0.01148 0.00391 -0.01660 0.01550 36 3S 0.22245 0.87064 0.68212 1.81904 0.47890 37 3PX -0.00202 0.00413 0.24103 -0.06706 0.25762 38 3PY -0.02922 0.03296 0.14481 0.44757 0.17133 39 3PZ 0.01190 0.00615 0.02046 0.08161 -0.02369 40 4XX -0.52926 -1.15408 -0.59281 -1.26207 -0.25497 41 4YY -0.60166 -1.15790 -0.61123 -1.03243 -0.19082 42 4ZZ -0.59648 -1.15496 -0.55044 -1.00185 -0.15761 43 4XY 0.04317 -0.03133 -0.15131 -0.00857 -0.14814 44 4XZ -0.00964 0.00204 -0.02210 0.02877 -0.01502 45 4YZ 0.00283 -0.00711 0.03442 -0.01928 -0.00298 46 4 C 1S -0.09199 -0.10198 -0.27302 0.21538 -0.24996 47 2S 0.56364 0.45038 1.48941 -1.14865 1.36346 48 2PX 0.04826 0.04792 -0.01423 0.08876 -0.02109 49 2PY 0.00805 -0.06550 0.01957 -0.02442 -0.06177 50 2PZ -0.00274 -0.02217 -0.01153 -0.00908 0.02080 51 3S 0.30188 0.59180 1.05810 -1.36779 1.65974 52 3PX -0.09413 -0.02913 -0.00754 -0.27226 -0.00204 53 3PY -0.08623 0.16010 -0.09273 0.05050 0.12186 54 3PZ -0.07181 0.04382 0.03898 -0.06527 -0.01076 55 4XX -0.32029 -0.24235 -1.00314 0.93031 -0.91211 56 4YY -0.31059 -0.37268 -0.91085 0.77926 -1.07326 57 4ZZ -0.35914 -0.38360 -1.05703 0.78609 -0.94061 58 4XY -0.04585 -0.07329 -0.02999 -0.10513 0.00159 59 4XZ -0.01897 -0.03487 -0.02538 -0.04732 -0.00441 60 4YZ -0.00737 0.03443 -0.03368 0.07510 0.06826 61 5 C 1S -0.09199 0.10198 -0.27302 0.21538 0.24996 62 2S 0.56364 -0.45038 1.48941 -1.14865 -1.36346 63 2PX 0.04826 -0.04792 -0.01423 0.08876 0.02109 64 2PY -0.00805 -0.06550 -0.01957 0.02442 -0.06177 65 2PZ 0.00274 -0.02217 0.01153 0.00908 0.02080 66 3S 0.30188 -0.59180 1.05810 -1.36779 -1.65974 67 3PX -0.09413 0.02913 -0.00754 -0.27226 0.00204 68 3PY 0.08623 0.16010 0.09273 -0.05050 0.12186 69 3PZ 0.07181 0.04382 -0.03898 0.06527 -0.01076 70 4XX -0.32029 0.24235 -1.00314 0.93031 0.91211 71 4YY -0.31059 0.37268 -0.91085 0.77926 1.07326 72 4ZZ -0.35914 0.38360 -1.05703 0.78609 0.94061 73 4XY 0.04585 -0.07329 0.02999 0.10513 0.00159 74 4XZ 0.01897 -0.03487 0.02538 0.04732 -0.00441 75 4YZ -0.00737 -0.03443 -0.03368 0.07510 -0.06826 76 6 C 1S -0.15431 0.29763 -0.15014 -0.26762 0.04992 77 2S 1.08333 -1.85271 0.85691 1.52963 -0.18191 78 2PX 0.09419 -0.00882 -0.16071 -0.03695 0.17078 79 2PY -0.06784 -0.04937 0.06611 0.14311 -0.07329 80 2PZ -0.00089 -0.01148 -0.00391 0.01660 0.01550 81 3S 0.22245 -0.87064 0.68212 1.81904 -0.47890 82 3PX -0.00202 -0.00413 0.24103 -0.06706 -0.25762 83 3PY 0.02922 0.03296 -0.14481 -0.44757 0.17133 84 3PZ -0.01190 0.00615 -0.02046 -0.08161 -0.02369 85 4XX -0.52926 1.15408 -0.59281 -1.26207 0.25497 86 4YY -0.60166 1.15790 -0.61123 -1.03243 0.19082 87 4ZZ -0.59648 1.15496 -0.55044 -1.00185 0.15761 88 4XY -0.04317 -0.03133 0.15131 0.00857 -0.14814 89 4XZ 0.00964 0.00204 0.02210 -0.02877 -0.01502 90 4YZ 0.00283 0.00711 0.03442 -0.01928 0.00298 91 7 H 1S 0.06571 -0.01934 0.09780 0.00325 -0.02178 92 2S -0.10010 0.17793 -0.32733 0.21300 0.29345 93 8 H 1S 0.02294 -0.02422 0.08230 -0.04592 -0.02847 94 2S -0.15984 0.08211 -0.26724 0.14759 0.26731 95 9 H 1S 0.02294 0.02422 0.08230 -0.04592 0.02847 96 2S -0.15984 -0.08211 -0.26724 0.14759 -0.26731 97 10 H 1S 0.06571 0.01934 0.09780 0.00325 0.02178 98 2S -0.10010 -0.17793 -0.32733 0.21300 -0.29345 99 11 H 1S 0.07924 0.12058 0.07722 0.08241 0.02682 100 2S -0.12308 -0.22111 -0.09178 -0.12093 -0.00691 101 12 H 1S 0.07924 -0.12058 0.07722 0.08241 -0.02682 102 2S -0.12308 0.22111 -0.09178 -0.12093 0.00691 103 13 H 1S 0.12885 -0.05294 -0.06423 -0.03156 0.06774 104 2S -0.24041 0.07161 0.06774 0.04232 -0.14233 105 14 H 1S 0.12885 0.05294 -0.06423 -0.03156 -0.06774 106 2S -0.24041 -0.07161 0.06774 0.04232 0.14233 106 V Eigenvalues -- 4.60248 1 1 C 1S 0.20182 2 2S -1.09507 3 2PX -0.15668 4 2PY -0.02334 5 2PZ -0.01225 6 3S -2.08106 7 3PX 0.55807 8 3PY 0.36147 9 3PZ 0.08315 10 4XX 0.86511 11 4YY 1.01235 12 4ZZ 0.71544 13 4XY -0.14880 14 4XZ -0.00526 15 4YZ 0.04608 16 2 C 1S -0.20182 17 2S 1.09507 18 2PX 0.15668 19 2PY -0.02334 20 2PZ -0.01225 21 3S 2.08106 22 3PX -0.55807 23 3PY 0.36147 24 3PZ 0.08315 25 4XX -0.86511 26 4YY -1.01235 27 4ZZ -0.71544 28 4XY -0.14880 29 4XZ -0.00526 30 4YZ -0.04608 31 3 C 1S 0.16093 32 2S -0.92106 33 2PX 0.09240 34 2PY 0.11562 35 2PZ 0.00896 36 3S -1.89308 37 3PX 0.06217 38 3PY -0.49287 39 3PZ -0.07185 40 4XX 0.91535 41 4YY 0.65588 42 4ZZ 0.57219 43 4XY 0.01874 44 4XZ -0.06597 45 4YZ -0.00215 46 4 C 1S -0.24732 47 2S 1.28110 48 2PX -0.05882 49 2PY -0.01890 50 2PZ 0.04632 51 3S 2.46004 52 3PX 0.23237 53 3PY 0.19110 54 3PZ -0.16299 55 4XX -0.99262 56 4YY -1.08149 57 4ZZ -0.87862 58 4XY 0.08135 59 4XZ 0.01532 60 4YZ 0.03342 61 5 C 1S 0.24732 62 2S -1.28110 63 2PX 0.05882 64 2PY -0.01890 65 2PZ 0.04632 66 3S -2.46004 67 3PX -0.23237 68 3PY 0.19110 69 3PZ -0.16299 70 4XX 0.99262 71 4YY 1.08149 72 4ZZ 0.87862 73 4XY 0.08135 74 4XZ 0.01532 75 4YZ -0.03342 76 6 C 1S -0.16093 77 2S 0.92106 78 2PX -0.09240 79 2PY 0.11562 80 2PZ 0.00896 81 3S 1.89308 82 3PX -0.06218 83 3PY -0.49287 84 3PZ -0.07185 85 4XX -0.91535 86 4YY -0.65588 87 4ZZ -0.57219 88 4XY 0.01874 89 4XZ -0.06597 90 4YZ 0.00215 91 7 H 1S 0.03141 92 2S 0.22416 93 8 H 1S 0.00606 94 2S 0.30355 95 9 H 1S -0.00606 96 2S -0.30355 97 10 H 1S -0.03141 98 2S -0.22416 99 11 H 1S -0.03561 100 2S 0.08978 101 12 H 1S 0.03561 102 2S -0.08978 103 13 H 1S -0.06612 104 2S 0.04910 105 14 H 1S 0.06612 106 2S -0.04910 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 0.42457 4 2PY -0.00385 0.00258 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0.56638 36 3S 0.53290 37 3PX 0.18345 38 3PY 0.23507 39 3PZ 0.41585 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 0.70623 49 2PY 0.69361 50 2PZ 0.71190 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25607 54 3PZ 0.33248 55 4XX 0.00163 56 4YY -0.00284 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00562 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70623 64 2PY 0.69361 65 2PZ 0.71190 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25607 69 3PZ 0.33248 70 4XX 0.00163 71 4YY -0.00284 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00562 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74278 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53290 82 3PX 0.18345 83 3PY 0.23507 84 3PZ 0.41585 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 0.52575 92 2S 0.32474 93 8 H 1S 0.53050 94 2S 0.32996 95 9 H 1S 0.53050 96 2S 0.32996 97 10 H 1S 0.52575 98 2S 0.32474 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53343 104 2S 0.34384 105 14 H 1S 0.53343 106 2S 0.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826533 0.435945 -0.032209 -0.027376 -0.035412 0.665140 2 C 0.435945 4.826533 0.665140 -0.035412 -0.027376 -0.032209 3 C -0.032209 0.665140 4.934188 0.371959 -0.028043 -0.039829 4 C -0.027376 -0.035412 0.371959 5.031069 0.372898 -0.028043 5 C -0.035412 -0.027376 -0.028043 0.372898 5.031069 0.371959 6 C 0.665140 -0.032209 -0.039829 -0.028043 0.371959 4.934188 7 H -0.007363 0.003804 0.001467 -0.036884 0.359889 -0.041258 8 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029607 9 H 0.000777 0.003138 -0.029607 0.364913 -0.032903 0.003796 10 H 0.003804 -0.007363 -0.041258 0.359889 -0.036884 0.001467 11 H 0.005070 -0.035830 0.361435 -0.051534 0.003778 0.000277 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H 0.361584 -0.047884 0.005828 -0.000093 0.006482 -0.050023 14 H -0.047884 0.361584 -0.050023 0.006482 -0.000093 0.005828 7 8 9 10 11 12 1 C -0.007363 0.003138 0.000777 0.003804 0.005070 -0.035830 2 C 0.003804 0.000777 0.003138 -0.007363 -0.035830 0.005070 3 C 0.001467 0.003796 -0.029607 -0.041258 0.361435 0.000277 4 C -0.036884 -0.032903 0.364913 0.359889 -0.051534 0.003778 5 C 0.359889 0.364913 -0.032903 -0.036884 0.003778 -0.051534 6 C -0.041258 -0.029607 0.003796 0.001467 0.000277 0.361435 7 H 0.606477 -0.037751 -0.006989 0.006696 0.000035 0.002540 8 H -0.037751 0.599598 -0.000074 -0.006989 -0.000140 -0.004158 9 H -0.006989 -0.000074 0.599598 -0.037751 -0.004158 -0.000140 10 H 0.006696 -0.006989 -0.037751 0.606477 0.002540 0.000035 11 H 0.000035 -0.000140 -0.004158 0.002540 0.600707 0.000013 12 H 0.002540 -0.004158 -0.000140 0.000035 0.000013 0.600707 13 H -0.000178 -0.000148 0.000009 0.000007 -0.000167 -0.008027 14 H 0.000007 0.000009 -0.000148 -0.000178 -0.008027 -0.000167 13 14 1 C 0.361584 -0.047884 2 C -0.047884 0.361584 3 C 0.005828 -0.050023 4 C -0.000093 0.006482 5 C 0.006482 -0.000093 6 C -0.050023 0.005828 7 H -0.000178 0.000007 8 H -0.000148 0.000009 9 H 0.000009 -0.000148 10 H 0.000007 -0.000178 11 H -0.000167 -0.008027 12 H -0.008027 -0.000167 13 H 0.614992 -0.005104 14 H -0.005104 0.614992 Mulliken charges: 1 1 C -0.115916 2 C -0.115916 3 C -0.123120 4 C -0.298740 5 C -0.298740 6 C -0.123120 7 H 0.149509 8 H 0.139540 9 H 0.139540 10 H 0.149509 11 H 0.126003 12 H 0.126003 13 H 0.122724 14 H 0.122724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006808 2 C 0.006808 3 C 0.002883 4 C -0.009691 5 C -0.009691 6 C 0.002883 APT charges: 1 1 C 0.000945 2 C 0.000945 3 C -0.029385 4 C 0.103903 5 C 0.103903 6 C -0.029385 7 H -0.043322 8 H -0.031002 9 H -0.031002 10 H -0.043322 11 H -0.002490 12 H -0.002490 13 H 0.001351 14 H 0.001351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002296 2 C 0.002296 3 C -0.031876 4 C 0.029579 5 C 0.029579 6 C -0.031876 Electronic spatial extent (au): = 508.2734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= 0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9258 YYYY= -295.4757 ZZZZ= -60.8116 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1324 ZZZX= 0.0000 ZZZY= -1.8240 XXYY= -102.1106 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= 2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566582905D+02 E-N=-9.769027723194D+02 KE= 2.310702772955D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184926 15.882063 2 O -10.184723 15.887382 3 O -10.181281 15.879026 4 O -10.181276 15.879187 5 O -10.178739 15.878824 6 O -10.178423 15.886177 7 O -0.830300 1.419656 8 O -0.734818 1.480467 9 O -0.734337 1.570653 10 O -0.612581 1.422452 11 O -0.582388 1.404169 12 O -0.500394 0.933239 13 O -0.482825 1.204859 14 O -0.437451 1.017375 15 O -0.414282 1.375260 16 O -0.409557 1.201301 17 O -0.385813 1.195959 18 O -0.364717 1.090139 19 O -0.328119 1.372587 20 O -0.313209 1.333398 21 O -0.299453 1.035112 22 O -0.205534 1.185855 23 V -0.017099 1.275008 24 V 0.087438 1.264402 25 V 0.097602 0.949202 26 V 0.139784 0.930290 27 V 0.141194 1.058624 28 V 0.153433 0.988391 29 V 0.168561 1.270857 30 V 0.173872 1.208757 31 V 0.194524 1.184255 32 V 0.212177 1.077840 33 V 0.234549 1.426704 34 V 0.256401 1.641524 35 V 0.269833 1.467059 36 V 0.342138 1.413716 37 V 0.408963 1.817358 38 V 0.482469 1.628971 39 V 0.487831 1.517299 40 V 0.530941 1.953038 41 V 0.552145 1.763371 42 V 0.582370 1.939072 43 V 0.586185 2.105915 44 V 0.601620 2.225225 45 V 0.608767 2.045169 46 V 0.637385 2.141045 47 V 0.643082 2.560790 48 V 0.648371 1.998355 49 V 0.661953 2.269232 50 V 0.724472 2.229355 51 V 0.734614 2.176179 52 V 0.765705 2.541569 53 V 0.833991 2.578877 54 V 0.850270 2.670968 55 V 0.851710 2.756101 56 V 0.865260 2.638828 57 V 0.876705 2.647846 58 V 0.909491 2.725514 59 V 0.912494 2.524787 60 V 0.943331 2.608214 61 V 0.952752 2.654482 62 V 0.965006 2.506395 63 V 1.063428 2.192803 64 V 1.066519 2.232495 65 V 1.086129 2.133548 66 V 1.166709 2.259604 67 V 1.250671 2.325638 68 V 1.345484 2.444075 69 V 1.385830 2.441856 70 V 1.410883 2.481040 71 V 1.508589 2.637443 72 V 1.517417 2.712524 73 V 1.579180 2.734355 74 V 1.598288 2.740336 75 V 1.703917 2.741887 76 V 1.727495 3.076439 77 V 1.852851 3.098233 78 V 1.861082 3.120860 79 V 1.901948 3.181444 80 V 1.933651 3.448409 81 V 1.943514 3.337561 82 V 2.007184 3.402899 83 V 2.036432 3.319054 84 V 2.054978 3.426071 85 V 2.181324 3.483577 86 V 2.187767 3.599850 87 V 2.226526 3.577670 88 V 2.238292 3.487710 89 V 2.327996 3.649339 90 V 2.383220 3.764767 91 V 2.389578 3.743424 92 V 2.520231 3.898899 93 V 2.530332 4.099809 94 V 2.559984 3.895470 95 V 2.609181 4.085072 96 V 2.679284 4.302005 97 V 2.691828 4.552213 98 V 2.744415 4.443185 99 V 2.946019 4.824717 100 V 3.174991 4.902678 101 V 4.099161 10.157254 102 V 4.160984 10.201505 103 V 4.172040 10.226219 104 V 4.373234 10.217756 105 V 4.386640 10.231231 106 V 4.602483 10.324307 Total kinetic energy from orbitals= 2.310702772955D+02 Exact polarizability: 69.202 0.000 69.204 0.000 1.584 34.738 Approx polarizability: 104.992 0.000 105.300 0.000 2.445 51.096 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 --- -12.5827 -7.8905 -5.0174 -0.0002 0.0005 0.0007 Low frequencies --- 188.8661 300.9331 480.9864 Diagonal vibrational polarizability: 0.9963935 1.1419982 3.9886296 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 -- 188.8661 300.9327 480.9864 Red. masses -- 1.7769 2.2137 2.7317 Frc consts -- 0.0373 0.1181 0.3723 IR Inten -- 0.5325 0.7607 5.2775 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 -0.29 0.28 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 8 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 9 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 10 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 0.31 0.33 -0.03 11 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 12 1 0.06 0.03 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 13 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 14 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 4 5 6 A A A Frequencies -- 519.2822 572.6044 674.6978 Red. masses -- 2.1597 5.4081 1.2803 Frc consts -- 0.3431 1.0447 0.3434 IR Inten -- 0.2279 0.1701 51.8193 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 -0.31 0.07 0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 8 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 9 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 10 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 11 1 0.01 0.01 -0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 12 1 0.01 -0.01 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 13 1 -0.04 -0.08 0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 14 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 7 8 9 A A A Frequencies -- 765.3086 781.6925 858.7000 Red. masses -- 1.6605 1.4977 3.3443 Frc consts -- 0.5730 0.5392 1.4529 IR Inten -- 8.0506 0.7900 0.5498 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 0.22 -0.42 0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 8 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 9 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 10 1 -0.22 -0.42 0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 11 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 12 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 13 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 14 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 10 11 12 A A A Frequencies -- 938.1550 971.1860 972.5981 Red. masses -- 2.2689 2.7575 1.3135 Frc consts -- 1.1766 1.5324 0.7321 IR Inten -- 5.3787 0.6533 2.1765 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 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 0.02 0.08 0.01 8 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 0.01 -0.08 0.05 9 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 -0.01 -0.08 0.05 10 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 -0.02 0.08 0.01 11 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 -0.06 0.09 -0.43 12 1 0.23 0.15 0.05 -0.42 0.11 -0.11 0.06 0.09 -0.43 13 1 0.18 -0.24 -0.08 0.04 0.38 0.05 -0.07 -0.12 0.51 14 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 0.07 -0.12 0.51 13 14 15 A A A Frequencies -- 989.2987 1012.5577 1053.4007 Red. masses -- 1.2515 3.2660 1.9997 Frc consts -- 0.7217 1.9729 1.3074 IR Inten -- 0.0431 2.6506 1.0961 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 0.06 0.04 0.00 0.09 -0.21 -0.02 -0.48 0.12 -0.09 8 1 -0.01 0.03 -0.02 -0.26 0.19 -0.26 0.28 0.02 0.29 9 1 -0.01 -0.03 0.02 0.26 0.19 -0.26 0.28 -0.02 -0.29 10 1 0.06 -0.04 0.00 -0.09 -0.21 -0.02 -0.48 -0.12 0.09 11 1 0.04 -0.04 0.39 0.00 -0.14 -0.21 -0.02 -0.04 0.14 12 1 0.04 0.04 -0.39 0.00 -0.14 -0.21 -0.02 0.04 -0.14 13 1 -0.07 -0.05 0.56 0.14 0.04 0.30 0.04 0.01 -0.14 14 1 -0.07 0.05 -0.56 -0.14 0.04 0.30 0.04 -0.01 0.14 16 17 18 A A A Frequencies -- 1078.0678 1182.6044 1201.2279 Red. masses -- 1.7039 1.0321 1.1379 Frc consts -- 1.1668 0.8505 0.9674 IR Inten -- 2.0328 0.0084 4.0265 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 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 8 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 9 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 10 1 0.21 -0.26 0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 11 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 12 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 13 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 14 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 19 20 21 A A A Frequencies -- 1213.4995 1280.9397 1369.8436 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9546 1.1733 1.4232 IR Inten -- 0.9368 5.0254 0.5174 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 0.06 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 8 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 9 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 10 1 -0.06 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 11 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 12 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 13 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 14 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 22 23 24 A A A Frequencies -- 1379.3866 1418.5124 1456.0616 Red. masses -- 1.5658 1.5850 1.6794 Frc consts -- 1.7553 1.8791 2.0977 IR Inten -- 2.7498 1.4561 0.0654 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 0.26 0.59 -0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 8 1 0.12 0.10 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 9 1 0.12 -0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 10 1 0.26 -0.59 0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 11 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 12 1 0.13 0.02 0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 13 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 14 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 25 26 27 A A A Frequencies -- 1499.0470 1510.5985 1659.5598 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4305 1.4879 11.4644 IR Inten -- 1.7413 2.1632 1.6183 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 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 8 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 9 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 10 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 11 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 12 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 13 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 14 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 28 29 30 A A A Frequencies -- 1724.3720 2980.0087 2991.1499 Red. masses -- 5.3624 1.0749 1.0699 Frc consts -- 9.3945 5.6240 5.6400 IR Inten -- 0.5256 14.8839 63.0374 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 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 8 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 9 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 10 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 11 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3075.6898 3075.9934 3166.1148 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0877 6.0542 6.4003 IR Inten -- 25.3852 41.9626 0.2041 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 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 8 1 0.52 -0.33 -0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 9 1 -0.52 -0.33 -0.29 0.54 0.35 0.29 0.02 0.01 0.01 10 1 0.03 0.01 -0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 11 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 12 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 34 35 36 A A A Frequencies -- 3173.1956 3187.6823 3197.0554 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3237 58.2698 23.5469 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 9 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 -0.50 -0.27 -0.09 14 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 -0.50 0.27 0.09 ------------------- - 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 -- 357.04793 358.01952 674.99627 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00109 Z 0.00000 -0.00109 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24258 0.24192 0.12832 Rotational constants (GHZ): 5.05462 5.04090 2.67371 Zero-point vibrational energy 322398.8 (Joules/Mol) 77.05517 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.74 432.97 692.03 747.13 823.85 (Kelvin) 970.74 1101.11 1124.68 1235.48 1349.79 1397.32 1399.35 1423.38 1456.84 1515.61 1551.10 1701.50 1728.30 1745.95 1842.98 1970.90 1984.63 2040.92 2094.95 2156.79 2173.41 2387.73 2480.98 4287.56 4303.59 4425.23 4425.66 4555.33 4565.51 4586.36 4599.84 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= 0.094536 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289993 Sum of electronic and thermal Free Energies= -233.324376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.966 72.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.528 14.004 7.349 Vibration 1 0.633 1.855 2.239 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328478D-43 -43.483494 -100.124445 Total V=0 0.996031D+13 12.998273 29.929629 Vib (Bot) 0.110941D-55 -55.954907 -128.840935 Vib (Bot) 1 0.106013D+01 0.025359 0.058392 Vib (Bot) 2 0.631626D+00 -0.199540 -0.459458 Vib (Bot) 3 0.347422D+00 -0.459143 -1.057216 Vib (Bot) 4 0.311045D+00 -0.507177 -1.167818 Vib (Bot) 5 0.268090D+00 -0.571720 -1.316434 Vib (V=0) 0.336403D+01 0.526859 1.213138 Vib (V=0) 1 0.167212D+01 0.223269 0.514095 Vib (V=0) 2 0.130558D+01 0.115802 0.266644 Vib (V=0) 3 0.110885D+01 0.044874 0.103326 Vib (V=0) 4 0.108885D+01 0.036970 0.085126 Vib (V=0) 5 0.106734D+01 0.028302 0.065167 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105151D+06 5.021814 11.563153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000167 0.000001596 -0.000001311 2 6 -0.000000167 -0.000001596 0.000001311 3 6 -0.000001330 0.000000800 -0.000004995 4 6 0.000003278 0.000007791 0.000007476 5 6 0.000003278 -0.000007791 -0.000007476 6 6 -0.000001330 -0.000000800 0.000004995 7 1 0.000000289 -0.000000819 -0.000003014 8 1 -0.000001758 -0.000000152 -0.000002597 9 1 -0.000001758 0.000000152 0.000002597 10 1 0.000000289 0.000000819 0.000003014 11 1 -0.000000450 -0.000000261 0.000001905 12 1 -0.000000450 0.000000261 -0.000001905 13 1 0.000000139 0.000000182 -0.000001524 14 1 0.000000139 -0.000000182 0.000001524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007791 RMS 0.000002968 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005267 RMS 0.000001374 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00256 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03805 0.04123 0.04525 Eigenvalues --- 0.05232 0.07533 0.08055 0.09380 0.10158 Eigenvalues --- 0.11041 0.11483 0.12466 0.12502 0.18102 Eigenvalues --- 0.18335 0.20186 0.25968 0.27276 0.28425 Eigenvalues --- 0.31776 0.31912 0.32924 0.33642 0.33922 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56517 Eigenvalues --- 0.57610 Angle between quadratic step and forces= 56.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027747 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R2 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90961 -0.00001 0.00000 -0.00006 -0.00006 2.90955 R9 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R10 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R11 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R12 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A2 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A5 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A8 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A9 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A10 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 A11 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A12 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A13 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A14 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A15 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A16 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A19 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A20 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A21 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A22 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A23 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A24 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 D1 -0.24047 0.00000 0.00000 -0.00018 -0.00018 -0.24065 D2 2.92122 0.00000 0.00000 -0.00018 -0.00018 2.92104 D3 2.92122 0.00000 0.00000 -0.00018 -0.00018 2.92104 D4 -0.20027 0.00000 0.00000 -0.00017 -0.00017 -0.20045 D5 -0.03374 0.00000 0.00000 -0.00002 -0.00002 -0.03376 D6 -3.10505 0.00000 0.00000 0.00001 0.00001 -3.10504 D7 3.08731 0.00000 0.00000 -0.00003 -0.00003 3.08729 D8 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03374 0.00000 0.00000 -0.00002 -0.00002 -0.03376 D10 -3.10505 0.00000 0.00000 0.00001 0.00001 -3.10504 D11 3.08731 0.00000 0.00000 -0.00003 -0.00003 3.08729 D12 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52447 0.00000 0.00000 0.00039 0.00039 0.52487 D14 2.67372 0.00000 0.00000 0.00038 0.00038 2.67410 D15 -1.58610 0.00000 0.00000 0.00044 0.00044 -1.58566 D16 -2.68591 0.00000 0.00000 0.00036 0.00036 -2.68555 D17 -0.53667 0.00000 0.00000 0.00035 0.00035 -0.53632 D18 1.48669 0.00000 0.00000 0.00042 0.00042 1.48711 D19 -0.73593 0.00000 0.00000 -0.00056 -0.00056 -0.73649 D20 1.36343 0.00000 0.00000 -0.00060 -0.00060 1.36283 D21 -2.89418 0.00000 0.00000 -0.00055 -0.00055 -2.89474 D22 -2.89418 0.00000 0.00000 -0.00055 -0.00055 -2.89474 D23 -0.79483 0.00000 0.00000 -0.00059 -0.00059 -0.79542 D24 1.23074 0.00000 0.00000 -0.00055 -0.00055 1.23019 D25 1.36343 0.00000 0.00000 -0.00060 -0.00060 1.36283 D26 -2.82040 0.00000 0.00000 -0.00064 -0.00064 -2.82103 D27 -0.79483 0.00000 0.00000 -0.00059 -0.00059 -0.79542 D28 0.52447 0.00000 0.00000 0.00039 0.00039 0.52487 D29 -2.68591 0.00000 0.00000 0.00036 0.00036 -2.68555 D30 -1.58610 0.00000 0.00000 0.00044 0.00044 -1.58566 D31 1.48669 0.00000 0.00000 0.00042 0.00042 1.48711 D32 2.67372 0.00000 0.00000 0.00038 0.00038 2.67410 D33 -0.53667 0.00000 0.00000 0.00035 0.00035 -0.53632 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-7.157731D-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(1,13) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,7) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7171 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5463 -DE/DX = 0.0 ! ! A3 A(6,1,13) 120.7264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7171 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.5463 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.7264 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4112 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.8061 -DE/DX = 0.0 ! ! A9 A(4,3,11) 118.6631 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9141 -DE/DX = 0.0 ! ! A11 A(3,4,9) 110.859 -DE/DX = 0.0 ! ! A12 A(3,4,10) 108.429 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.943 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.5346 -DE/DX = 0.0 ! ! A15 A(9,4,10) 105.9679 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9141 -DE/DX = 0.0 ! ! A17 A(4,5,7) 109.5346 -DE/DX = 0.0 ! ! A18 A(4,5,8) 109.943 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.429 -DE/DX = 0.0 ! ! A20 A(6,5,8) 110.859 -DE/DX = 0.0 ! ! A21 A(7,5,8) 105.9679 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4112 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8061 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6631 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7778 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 167.3737 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 167.3737 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -11.4749 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9333 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9063 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 176.8901 -DE/DX = 0.0 ! ! D8 D(13,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9333 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -177.9063 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 176.8901 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0502 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 153.1927 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -90.877 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -153.8915 -DE/DX = 0.0 ! ! D17 D(11,3,4,9) -30.7489 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) 85.1813 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1654 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) 78.1189 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) -165.8246 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -165.8246 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) -45.5403 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 70.5163 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 78.1189 -DE/DX = 0.0 ! ! D26 D(10,4,5,7) -161.5968 -DE/DX = 0.0 ! ! D27 D(10,4,5,8) -45.5403 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0502 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8915 -DE/DX = 0.0 ! ! D30 D(7,5,6,1) -90.877 -DE/DX = 0.0 ! ! D31 D(7,5,6,12) 85.1813 -DE/DX = 0.0 ! ! D32 D(8,5,6,1) 153.1927 -DE/DX = 0.0 ! ! D33 D(8,5,6,12) -30.7489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C6H8|JJR115|19-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Optimisation diene ex 2 B3LYP||0,1|C,1.2520974241,0.723969026 6,0.1185189482|C,1.252096707,-0.7239701363,-0.1185189619|C,0.105583338 ,-1.4235012078,-0.0926756947|C,-1.2035067396,-0.736234045,0.2250077248 |C,-1.2035059776,0.7362354047,-0.2250079669|C,0.1055847611,1.423501251 ,0.0926755744|H,-1.3698280296,0.789064091,-1.3147565247|H,-2.045066545 7,1.2677458856,0.2346519786|H,-2.045067799,-1.267743679,-0.2346523006| H,-1.3698289474,-0.7890625658,1.3147562667|H,0.1076833292,-2.502081824 6,-0.2346614709|H,0.1076858234,2.5020818655,0.2346613522|H,2.202833428 5,1.2215138799,0.2967655328|H,2.2028322275,-1.2215159459,-0.296765458| 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Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:02:09 2018.