Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2 \Cyclohexadiene\hnt14_cyclohexadieneB3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27092 -0.72849 -0.08028 C 0.12034 -1.41912 -0.04895 C 0.12153 1.41901 0.0489 C 1.27151 0.72748 0.08023 H 2.2352 -1.20927 -0.22541 H 2.2361 1.20743 0.2259 C -1.20244 -0.74737 0.1847 H -2.00208 -1.26534 -0.37955 H -1.46227 -0.86543 1.25949 C -1.2018 0.74835 -0.18465 H -1.46154 0.86651 -1.25941 H -2.00095 1.26707 0.37964 H 0.08865 2.4997 0.15938 H 0.08655 -2.49978 -0.15975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,4) 1.4648 estimate D2E/DX2 ! ! R3 R(1,5) 1.0872 estimate D2E/DX2 ! ! R4 R(2,7) 1.5019 estimate D2E/DX2 ! ! R5 R(2,14) 1.0869 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,10) 1.5018 estimate D2E/DX2 ! ! R8 R(3,13) 1.0868 estimate D2E/DX2 ! ! R9 R(4,6) 1.0872 estimate D2E/DX2 ! ! R10 R(7,8) 1.1073 estimate D2E/DX2 ! ! R11 R(7,9) 1.112 estimate D2E/DX2 ! ! R12 R(7,10) 1.5406 estimate D2E/DX2 ! ! R13 R(10,11) 1.112 estimate D2E/DX2 ! ! R14 R(10,12) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.61 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.4011 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.9888 estimate D2E/DX2 ! ! A4 A(1,2,7) 121.9023 estimate D2E/DX2 ! ! A5 A(1,2,14) 122.4006 estimate D2E/DX2 ! ! A6 A(7,2,14) 115.6715 estimate D2E/DX2 ! ! A7 A(4,3,10) 121.9029 estimate D2E/DX2 ! ! A8 A(4,3,13) 122.4009 estimate D2E/DX2 ! ! A9 A(10,3,13) 115.6701 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.6101 estimate D2E/DX2 ! ! A11 A(1,4,6) 116.9901 estimate D2E/DX2 ! ! A12 A(3,4,6) 122.3996 estimate D2E/DX2 ! ! A13 A(2,7,8) 110.3377 estimate D2E/DX2 ! ! A14 A(2,7,9) 107.9789 estimate D2E/DX2 ! ! A15 A(2,7,10) 113.3641 estimate D2E/DX2 ! ! A16 A(8,7,9) 105.909 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.4069 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.5646 estimate D2E/DX2 ! ! A19 A(3,10,7) 113.3669 estimate D2E/DX2 ! ! A20 A(3,10,11) 107.9785 estimate D2E/DX2 ! ! A21 A(3,10,12) 110.3334 estimate D2E/DX2 ! ! A22 A(7,10,11) 109.5587 estimate D2E/DX2 ! ! A23 A(7,10,12) 109.4101 estimate D2E/DX2 ! ! A24 A(11,10,12) 105.9136 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -1.5999 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -179.6778 estimate D2E/DX2 ! ! D3 D(5,1,2,7) 178.5246 estimate D2E/DX2 ! ! D4 D(5,1,2,14) 0.4468 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -10.6165 estimate D2E/DX2 ! ! D6 D(2,1,4,6) 169.2336 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 169.2655 estimate D2E/DX2 ! ! D8 D(5,1,4,6) -10.8844 estimate D2E/DX2 ! ! D9 D(1,2,7,8) 146.5422 estimate D2E/DX2 ! ! D10 D(1,2,7,9) -98.1408 estimate D2E/DX2 ! ! D11 D(1,2,7,10) 23.4396 estimate D2E/DX2 ! ! D12 D(14,2,7,8) -35.2584 estimate D2E/DX2 ! ! D13 D(14,2,7,9) 80.0586 estimate D2E/DX2 ! ! D14 D(14,2,7,10) -158.361 estimate D2E/DX2 ! ! D15 D(10,3,4,1) -1.596 estimate D2E/DX2 ! ! D16 D(10,3,4,6) 178.5621 estimate D2E/DX2 ! ! D17 D(13,3,4,1) -179.6573 estimate D2E/DX2 ! ! D18 D(13,3,4,6) 0.5008 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 23.4368 estimate D2E/DX2 ! ! D20 D(4,3,10,11) -98.1376 estimate D2E/DX2 ! ! D21 D(4,3,10,12) 146.5425 estimate D2E/DX2 ! ! D22 D(13,3,10,7) -158.3792 estimate D2E/DX2 ! ! D23 D(13,3,10,11) 80.0463 estimate D2E/DX2 ! ! D24 D(13,3,10,12) -35.2736 estimate D2E/DX2 ! ! D25 D(2,7,10,3) -32.6641 estimate D2E/DX2 ! ! D26 D(2,7,10,11) 88.0212 estimate D2E/DX2 ! ! D27 D(2,7,10,12) -156.2766 estimate D2E/DX2 ! ! D28 D(8,7,10,3) -156.2778 estimate D2E/DX2 ! ! D29 D(8,7,10,11) -35.5925 estimate D2E/DX2 ! ! D30 D(8,7,10,12) 80.1097 estimate D2E/DX2 ! ! D31 D(9,7,10,3) 88.0241 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -151.2906 estimate D2E/DX2 ! ! D33 D(9,7,10,12) -35.5884 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270922 -0.728494 -0.080282 2 6 0 0.120335 -1.419115 -0.048945 3 6 0 0.121531 1.419007 0.048901 4 6 0 1.271512 0.727478 0.080234 5 1 0 2.235195 -1.209269 -0.225414 6 1 0 2.236099 1.207427 0.225896 7 6 0 -1.202440 -0.747374 0.184695 8 1 0 -2.002077 -1.265338 -0.379551 9 1 0 -1.462274 -0.865434 1.259487 10 6 0 -1.201803 0.748348 -0.184649 11 1 0 -1.461535 0.866511 -1.259410 12 1 0 -2.000954 1.267073 0.379638 13 1 0 0.088651 2.499701 0.159383 14 1 0 0.086552 -2.499775 -0.159754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342308 0.000000 3 C 2.439170 2.839808 0.000000 4 C 1.464794 2.439212 1.342256 0.000000 5 H 1.087212 2.132559 3.383882 2.184741 0.000000 6 H 2.184743 3.383891 2.132485 1.087197 2.458475 7 C 2.487587 1.501851 2.542547 2.882107 3.492688 8 H 3.330208 2.153504 3.449491 3.859936 4.240445 9 H 3.046981 2.126784 3.031935 3.376624 3.999304 10 C 2.882069 2.542511 1.501846 2.487546 3.955614 11 H 3.376493 3.031769 2.126741 3.046887 4.363923 12 H 3.859921 3.449515 2.153465 3.330141 4.944018 13 H 3.446222 3.924477 1.086824 2.132182 4.302578 14 H 2.132249 1.086851 3.924489 3.446286 2.507266 6 7 8 9 10 6 H 0.000000 7 C 3.955565 0.000000 8 H 4.944013 1.107285 0.000000 9 H 4.363832 1.112039 1.771371 0.000000 10 C 3.492631 1.540649 2.175628 2.181208 0.000000 11 H 3.999357 2.181099 2.368780 3.056874 1.111996 12 H 4.240261 2.175689 2.643761 2.368944 1.107311 13 H 2.507175 3.494432 4.340174 3.865195 2.202468 14 H 4.302630 2.202511 2.436086 2.661612 3.494393 11 12 13 14 11 H 0.000000 12 H 1.771412 0.000000 13 H 2.661458 2.436049 0.000000 14 H 3.864932 4.340250 5.009652 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 -1.270924 0.728491 -0.080282 2 6 0 -0.120339 1.419115 -0.048945 3 6 0 -0.121527 -1.419007 0.048901 4 6 0 -1.271510 -0.727481 0.080234 5 1 0 -2.235198 1.209263 -0.225414 6 1 0 -2.236096 -1.207433 0.225896 7 6 0 1.202438 0.747377 0.184695 8 1 0 2.002074 1.265343 -0.379551 9 1 0 1.462272 0.865438 1.259487 10 6 0 1.201805 -0.748345 -0.184649 11 1 0 1.461537 -0.866507 -1.259410 12 1 0 2.000957 -1.267068 0.379638 13 1 0 -0.088645 -2.499701 0.159383 14 1 0 -0.086558 2.499775 -0.159754 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0829935 5.0088241 2.6462517 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.401698115235 1.376647773835 -0.151710950452 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 -2.401698115235 1.376647773835 -0.151710950452 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 -2.401698115235 1.376647773835 -0.151710950452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.401698115235 1.376647773835 -0.151710950452 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.227407164348 2.681737941870 -0.092492602626 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 -0.227407164348 2.681737941870 -0.092492602626 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 -0.227407164348 2.681737941870 -0.092492602626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.227407164348 2.681737941870 -0.092492602626 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.229653422930 -2.681535375668 0.092409540573 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 -0.229653422930 -2.681535375668 0.092409540573 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 -0.229653422930 -2.681535375668 0.092409540573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.229653422930 -2.681535375668 0.092409540573 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.402805946541 -1.374740566186 0.151620329494 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 -2.402805946541 -1.374740566186 0.151620329494 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 -2.402805946541 -1.374740566186 0.151620329494 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.402805946541 -1.374740566186 0.151620329494 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.223912349397 2.285176148414 -0.425970683570 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.223912349397 2.285176148414 -0.425970683570 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.225608865077 -2.281717442424 0.426881617463 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.225608865077 -2.281717442424 0.426881617463 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.272278600076 1.412337876574 0.349023011062 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 C7 Shell 22 SP 3 bf 66 - 69 2.272278600076 1.412337876574 0.349023011062 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 C7 Shell 23 SP 1 bf 70 - 73 2.272278600076 1.412337876574 0.349023011062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.272278600076 1.412337876574 0.349023011062 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.783371007428 2.391151886575 -0.717247400515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.783371007428 2.391151886575 -0.717247400515 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.763293123794 1.635440212163 2.380085540878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.763293123794 1.635440212163 2.380085540878 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.271082145675 -1.414167077458 -0.348935997763 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 C10 Shell 30 SP 3 bf 85 - 88 2.271082145675 -1.414167077458 -0.348935997763 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 C10 Shell 31 SP 1 bf 89 - 92 2.271082145675 -1.414167077458 -0.348935997763 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.271082145675 -1.414167077458 -0.348935997763 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.761905070415 -1.637461518654 -2.379939946069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.761905070415 -1.637461518654 -2.379939946069 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.781261206571 -2.394411364798 0.717411892585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.781261206571 -2.394411364798 0.717411892585 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.167513952433 -4.723750908615 0.301190263186 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 -0.167513952433 -4.723750908615 0.301190263186 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.163571821483 4.723889549534 -0.301891265685 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.163571821483 4.723889549534 -0.301891265685 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 218.3715584241 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417424773 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18631 -10.18611 -10.18067 -10.18066 -10.17820 Alpha occ. eigenvalues -- -10.17788 -0.83032 -0.73571 -0.73538 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47834 -0.44085 -0.41871 Alpha occ. eigenvalues -- -0.40870 -0.38385 -0.36359 -0.32906 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20326 Alpha virt. eigenvalues -- -0.01723 0.08835 0.09760 0.13412 0.13699 Alpha virt. eigenvalues -- 0.14997 0.16856 0.17484 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23693 0.26267 0.26642 0.34700 0.42518 Alpha virt. eigenvalues -- 0.48709 0.50157 0.52890 0.54722 0.58421 Alpha virt. eigenvalues -- 0.58820 0.60855 0.61080 0.63701 0.64825 Alpha virt. eigenvalues -- 0.65610 0.66083 0.71685 0.73291 0.76722 Alpha virt. eigenvalues -- 0.83293 0.85247 0.85694 0.86745 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91015 0.93845 0.94478 0.96798 Alpha virt. eigenvalues -- 1.04696 1.06100 1.07646 1.16836 1.23548 Alpha virt. eigenvalues -- 1.34786 1.36544 1.41155 1.49506 1.51538 Alpha virt. eigenvalues -- 1.58313 1.62077 1.72411 1.75260 1.85142 Alpha virt. eigenvalues -- 1.87238 1.87532 1.93267 1.96220 2.00909 Alpha virt. eigenvalues -- 2.04286 2.06400 2.16616 2.19650 2.21809 Alpha virt. eigenvalues -- 2.23961 2.33835 2.36163 2.39487 2.51281 Alpha virt. eigenvalues -- 2.54006 2.56762 2.61859 2.67866 2.69140 Alpha virt. eigenvalues -- 2.74925 2.96027 3.20039 4.09489 4.16572 Alpha virt. eigenvalues -- 4.17127 4.36369 4.39084 4.62025 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18067 -10.18066 -10.17820 1 1 C 1S 0.00050 -0.00100 0.15684 -0.01574 0.70150 2 2S -0.00012 -0.00018 0.00717 -0.00076 0.03487 3 2PX -0.00011 0.00000 -0.00034 0.00005 0.00010 4 2PY 0.00001 0.00004 -0.00015 0.00013 0.00007 5 2PZ 0.00000 0.00005 -0.00002 -0.00001 0.00000 6 3S 0.00036 0.00280 0.00389 -0.00150 -0.00845 7 3PX 0.00012 0.00131 0.00267 -0.00099 -0.00135 8 3PY 0.00036 -0.00147 0.00031 -0.00001 -0.00065 9 3PZ -0.00001 0.00014 0.00024 -0.00003 -0.00011 10 4XX 0.00000 -0.00005 -0.00172 0.00019 -0.00659 11 4YY 0.00002 -0.00002 -0.00176 0.00017 -0.00688 12 4ZZ -0.00010 -0.00005 -0.00169 0.00015 -0.00685 13 4XY 0.00004 -0.00001 -0.00006 -0.00003 0.00007 14 4XZ 0.00001 -0.00002 0.00001 -0.00001 0.00004 15 4YZ -0.00001 0.00001 0.00001 0.00000 0.00002 16 2 C 1S 0.01579 -0.01651 0.96711 -0.15757 -0.11968 17 2S 0.00051 -0.00063 0.04814 -0.00792 -0.00644 18 2PX -0.00015 0.00007 0.00015 -0.00005 0.00021 19 2PY 0.00014 0.00000 -0.00014 0.00004 0.00021 20 2PZ 0.00000 0.00003 0.00004 -0.00002 -0.00002 21 3S 0.00316 -0.00513 -0.01493 0.00324 0.00537 22 3PX 0.00193 -0.00166 -0.00012 -0.00001 -0.00119 23 3PY -0.00125 0.00215 0.00249 -0.00073 -0.00159 24 3PZ 0.00025 -0.00037 -0.00036 0.00000 0.00010 25 4XX -0.00044 0.00041 -0.00895 0.00150 0.00091 26 4YY -0.00023 0.00027 -0.00905 0.00147 0.00099 27 4ZZ -0.00033 0.00025 -0.00930 0.00147 0.00102 28 4XY 0.00008 -0.00011 0.00015 -0.00001 -0.00002 29 4XZ -0.00003 0.00005 0.00003 -0.00002 -0.00001 30 4YZ 0.00004 0.00004 -0.00001 0.00001 0.00000 31 3 C 1S 0.01554 0.01669 0.15458 0.96756 -0.11695 32 2S 0.00050 0.00064 0.00762 0.04819 -0.00629 33 2PX -0.00015 -0.00007 0.00000 0.00016 0.00021 34 2PY -0.00014 -0.00001 0.00000 0.00015 -0.00021 35 2PZ 0.00000 0.00003 0.00001 -0.00004 0.00002 36 3S 0.00310 0.00517 -0.00162 -0.01519 0.00514 37 3PX 0.00191 0.00169 -0.00005 -0.00011 -0.00116 38 3PY 0.00122 0.00217 -0.00009 -0.00259 0.00150 39 3PZ -0.00024 -0.00037 0.00011 0.00034 -0.00010 40 4XX -0.00044 -0.00042 -0.00139 -0.00897 0.00090 41 4YY -0.00023 -0.00027 -0.00146 -0.00905 0.00097 42 4ZZ -0.00033 -0.00026 -0.00153 -0.00929 0.00100 43 4XY -0.00008 -0.00011 -0.00004 -0.00015 0.00002 44 4XZ 0.00002 0.00005 0.00001 -0.00003 0.00001 45 4YZ 0.00004 -0.00004 0.00000 -0.00002 0.00000 46 4 C 1S 0.00048 0.00100 0.03433 0.15402 0.68218 47 2S -0.00012 0.00018 0.00153 0.00706 0.03390 48 2PX -0.00011 0.00000 -0.00006 -0.00033 0.00010 49 2PY -0.00001 0.00004 -0.00008 0.00018 -0.00008 50 2PZ 0.00000 0.00005 0.00002 0.00001 0.00000 51 3S 0.00039 -0.00279 -0.00020 0.00416 -0.00796 52 3PX 0.00014 -0.00131 -0.00010 0.00285 -0.00124 53 3PY -0.00034 -0.00148 -0.00009 -0.00030 0.00074 54 3PZ 0.00001 0.00014 -0.00005 -0.00024 0.00009 55 4XX 0.00000 0.00005 -0.00036 -0.00169 -0.00641 56 4YY 0.00002 0.00002 -0.00039 -0.00173 -0.00671 57 4ZZ -0.00010 0.00005 -0.00039 -0.00165 -0.00667 58 4XY -0.00004 -0.00001 0.00005 0.00004 -0.00006 59 4XZ -0.00001 -0.00002 0.00001 -0.00001 -0.00004 60 4YZ -0.00001 -0.00001 0.00000 0.00001 0.00002 61 5 H 1S -0.00003 0.00007 -0.00006 -0.00002 -0.00032 62 2S 0.00010 0.00040 0.00073 -0.00011 0.00115 63 6 H 1S -0.00003 -0.00007 -0.00004 -0.00005 -0.00031 64 2S 0.00011 -0.00039 0.00013 0.00073 0.00114 65 7 C 1S 0.70657 -0.69743 -0.02256 0.00436 0.00217 66 2S 0.03549 -0.03555 -0.00136 0.00017 0.00006 67 2PX -0.00006 0.00004 0.00023 0.00002 0.00004 68 2PY 0.00004 0.00005 -0.00004 0.00012 -0.00001 69 2PZ 0.00003 0.00003 0.00007 -0.00010 -0.00002 70 3S -0.01092 0.01903 0.00428 -0.00142 -0.00067 71 3PX 0.00094 -0.00149 -0.00215 0.00037 0.00028 72 3PY -0.00117 -0.00225 0.00017 -0.00008 0.00001 73 3PZ -0.00015 -0.00088 -0.00030 0.00067 0.00014 74 4XX -0.00647 0.00617 -0.00011 0.00001 0.00004 75 4YY -0.00667 0.00599 -0.00004 0.00000 0.00002 76 4ZZ -0.00638 0.00609 0.00012 -0.00006 -0.00004 77 4XY 0.00003 0.00001 0.00019 -0.00001 -0.00004 78 4XZ -0.00002 0.00006 -0.00005 -0.00001 0.00002 79 4YZ -0.00009 -0.00002 0.00005 0.00001 -0.00002 80 8 H 1S -0.00006 -0.00018 -0.00007 0.00008 0.00002 81 2S 0.00179 -0.00205 0.00026 0.00032 0.00007 82 9 H 1S -0.00007 -0.00025 -0.00023 -0.00003 0.00001 83 2S 0.00206 -0.00190 0.00043 -0.00032 -0.00008 84 10 C 1S 0.69725 0.70675 -0.00295 -0.02275 0.00213 85 2S 0.03502 0.03602 -0.00026 -0.00134 0.00006 86 2PX -0.00006 -0.00004 0.00009 0.00021 0.00004 87 2PY -0.00004 0.00005 -0.00010 0.00007 0.00001 88 2PZ -0.00003 0.00003 0.00007 -0.00009 0.00002 89 3S -0.01067 -0.01918 0.00000 0.00451 -0.00057 90 3PX 0.00092 0.00150 -0.00032 -0.00216 0.00025 91 3PY 0.00120 -0.00223 0.00002 -0.00018 0.00000 92 3PZ 0.00016 -0.00088 -0.00054 0.00050 -0.00013 93 4XX -0.00638 -0.00625 -0.00003 -0.00011 0.00004 94 4YY -0.00659 -0.00608 -0.00001 -0.00004 0.00001 95 4ZZ -0.00630 -0.00618 -0.00002 0.00013 -0.00004 96 4XY -0.00003 0.00001 -0.00005 -0.00018 0.00004 97 4XZ 0.00002 0.00006 0.00002 0.00004 -0.00002 98 4YZ -0.00009 0.00002 0.00003 0.00005 -0.00002 99 11 H 1S -0.00007 0.00025 -0.00010 -0.00021 0.00001 100 2S 0.00203 0.00192 -0.00017 0.00051 -0.00008 101 12 H 1S -0.00006 0.00018 0.00005 -0.00009 0.00002 102 2S 0.00176 0.00207 0.00038 0.00014 0.00007 103 13 H 1S -0.00007 -0.00004 -0.00007 -0.00041 0.00003 104 2S 0.00035 0.00029 0.00029 0.00141 0.00009 105 14 H 1S -0.00008 0.00004 -0.00041 0.00006 0.00004 106 2S 0.00035 -0.00029 0.00143 -0.00017 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -10.17788 -0.83032 -0.73571 -0.73538 -0.61220 1 1 C 1S -0.68462 -0.09457 0.10595 -0.07217 0.08167 2 2S -0.03460 0.18046 -0.20699 0.14329 -0.16627 3 2PX -0.00019 0.05319 0.00211 0.06322 -0.01279 4 2PY 0.00030 -0.02131 0.04126 0.08210 -0.10008 5 2PZ -0.00003 0.00605 -0.00474 -0.00068 0.01322 6 3S 0.01765 0.11776 -0.15012 0.09407 -0.12215 7 3PX 0.00406 0.00428 0.01007 -0.01027 0.02883 8 3PY -0.00311 -0.00420 0.00788 0.01906 -0.02990 9 3PZ 0.00056 0.00032 -0.00008 -0.00160 0.00661 10 4XX 0.00613 0.00286 0.00114 0.00649 -0.00382 11 4YY 0.00597 0.00287 -0.00524 -0.00711 0.00766 12 4ZZ 0.00641 -0.01027 0.01048 -0.00649 0.00662 13 4XY -0.00016 0.00053 0.00095 0.00510 0.00014 14 4XZ 0.00000 0.00115 -0.00114 0.00108 -0.00078 15 4YZ 0.00006 -0.00143 0.00213 0.00021 -0.00007 16 2 C 1S 0.10335 -0.09344 0.01249 -0.12716 0.01628 17 2S 0.00561 0.17795 -0.02428 0.24777 -0.03182 18 2PX -0.00014 -0.00903 0.11114 -0.01660 0.17694 19 2PY -0.00015 -0.05392 0.01203 -0.01940 0.00985 20 2PZ -0.00001 0.00481 0.00840 0.00440 0.02482 21 3S -0.00850 0.11452 -0.02198 0.19655 -0.04511 22 3PX 0.00105 0.00190 0.01989 0.00140 0.04359 23 3PY 0.00326 -0.00371 0.00462 0.00219 0.00771 24 3PZ -0.00016 0.00039 0.00141 0.00038 0.00629 25 4XX -0.00066 0.00322 0.00220 0.00279 0.00228 26 4YY -0.00077 0.00207 -0.00010 0.00072 -0.00002 27 4ZZ -0.00088 -0.00995 0.00155 -0.01211 0.00186 28 4XY 0.00005 0.00092 -0.00962 0.00162 -0.00825 29 4XZ 0.00003 0.00143 0.00124 0.00182 0.00178 30 4YZ -0.00001 -0.00130 -0.00064 -0.00177 -0.00138 31 3 C 1S -0.10671 -0.09346 0.01497 0.12689 -0.01629 32 2S -0.00580 0.17798 -0.02911 -0.24724 0.03183 33 2PX 0.00015 -0.00900 0.11144 0.01441 -0.17695 34 2PY -0.00016 0.05393 -0.01250 -0.01917 0.00999 35 2PZ 0.00000 -0.00481 -0.00832 0.00457 0.02481 36 3S 0.00865 0.11454 -0.02582 -0.19607 0.04511 37 3PX -0.00108 0.00190 0.01986 -0.00179 -0.04359 38 3PY 0.00330 0.00371 -0.00460 0.00228 0.00774 39 3PZ -0.00016 -0.00039 -0.00140 0.00042 0.00629 40 4XX 0.00069 0.00322 0.00216 -0.00283 -0.00229 41 4YY 0.00079 0.00207 -0.00013 -0.00072 0.00003 42 4ZZ 0.00090 -0.00996 0.00178 0.01208 -0.00186 43 4XY 0.00005 -0.00092 0.00964 0.00144 -0.00825 44 4XZ 0.00003 -0.00143 -0.00121 0.00185 0.00178 45 4YZ 0.00001 -0.00130 -0.00060 0.00177 0.00138 46 4 C 1S 0.70384 -0.09458 0.10735 0.07008 -0.08166 47 2S 0.03555 0.18048 -0.20975 -0.13920 0.16625 48 2PX 0.00019 0.05322 0.00083 -0.06318 0.01272 49 2PY 0.00029 0.02126 -0.03965 0.08296 -0.10012 50 2PZ -0.00003 -0.00604 0.00471 -0.00078 0.01324 51 3S -0.01788 0.11777 -0.15192 -0.09110 0.12213 52 3PX -0.00409 0.00427 0.01027 0.01009 -0.02885 53 3PY -0.00309 0.00419 -0.00752 0.01920 -0.02988 54 3PZ 0.00057 -0.00032 0.00005 -0.00161 0.00662 55 4XX -0.00631 0.00286 0.00101 -0.00651 0.00382 56 4YY -0.00616 0.00287 -0.00510 0.00720 -0.00766 57 4ZZ -0.00660 -0.01027 0.01061 0.00629 -0.00662 58 4XY -0.00016 -0.00053 -0.00085 0.00513 0.00013 59 4XZ 0.00000 -0.00116 0.00117 0.00106 -0.00078 60 4YZ -0.00006 -0.00143 0.00212 -0.00025 0.00006 61 5 H 1S 0.00030 0.03718 -0.06339 0.03997 -0.07809 62 2S -0.00036 0.00395 -0.01382 0.00191 -0.02240 63 6 H 1S -0.00031 0.03719 -0.06416 -0.03872 0.07809 64 2S 0.00039 0.00395 -0.01386 -0.00164 0.02240 65 7 C 1S -0.00156 -0.08891 -0.11099 -0.06386 -0.09969 66 2S -0.00028 0.16584 0.21488 0.12311 0.20105 67 2PX -0.00004 -0.03812 0.02260 -0.04510 0.01757 68 2PY 0.00000 -0.01951 -0.03913 0.06628 0.09941 69 2PZ 0.00002 -0.01078 -0.00825 -0.00035 0.02960 70 3S 0.00342 0.13043 0.18496 0.10755 0.19908 71 3PX -0.00111 -0.00741 0.01046 -0.00700 0.01098 72 3PY -0.00058 -0.00398 -0.00515 0.01490 0.03772 73 3PZ -0.00049 0.00116 -0.00154 0.00204 0.01321 74 4XX -0.00009 0.00180 -0.00527 0.00615 -0.00042 75 4YY -0.00005 0.00131 0.00345 -0.00678 -0.01030 76 4ZZ -0.00004 -0.00319 0.00002 -0.00075 0.00399 77 4XY 0.00001 -0.00046 0.00171 -0.00411 0.00251 78 4XZ 0.00002 0.00095 -0.00125 0.00100 -0.00146 79 4YZ 0.00004 0.00087 0.00147 -0.00244 -0.00407 80 8 H 1S -0.00008 0.03979 0.07094 0.03986 0.09370 81 2S -0.00012 0.00520 0.01527 0.00859 0.03607 82 9 H 1S -0.00010 0.04226 0.06690 0.03824 0.09246 83 2S 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0.91717 53 3PY -0.30967 0.23167 -0.46190 1.51644 0.71997 54 3PZ 0.16304 0.06122 -0.01652 -0.13937 -0.13585 55 4XX -0.48021 -0.20529 0.52552 -0.62854 -0.36424 56 4YY 0.13521 -0.13706 -0.29250 0.50900 0.49463 57 4ZZ 0.39252 0.27595 -0.15142 0.06876 -0.33075 58 4XY 0.17005 0.45923 -0.09868 0.50889 -0.63075 59 4XZ 0.11243 0.08260 -0.08946 -0.01961 0.07720 60 4YZ -0.01792 -0.14751 -0.00360 -0.07867 -0.07703 61 5 H 1S -0.09959 -0.06212 -0.18069 0.00718 -0.29050 62 2S 0.38769 -0.07430 0.10626 0.01261 -0.09947 63 6 H 1S 0.09954 -0.06209 -0.18072 -0.00717 0.29054 64 2S -0.38770 -0.07418 0.10640 -0.01261 0.09948 65 7 C 1S 0.01126 0.01259 0.04064 -0.00200 0.04644 66 2S -0.19392 -0.01794 -0.10948 -0.00240 0.02306 67 2PX -0.11348 0.07562 0.20451 0.12028 0.13435 68 2PY 0.23120 -0.09822 -0.09662 -0.14956 -0.06517 69 2PZ 0.03782 0.01893 0.03740 -0.00371 0.02636 70 3S 0.75205 -0.15814 -0.76864 -0.22373 -1.45196 71 3PX -0.71981 0.11489 0.38346 0.52869 0.40305 72 3PY 0.60672 0.11532 -0.26377 -0.77414 0.05114 73 3PZ -0.04549 -0.12854 0.08962 -0.06955 0.15616 74 4XX 0.55984 0.09444 -0.19126 -0.36825 0.01818 75 4YY -0.60196 -0.16001 0.08217 0.36381 -0.06040 76 4ZZ 0.13263 0.12345 0.19625 -0.02656 0.16523 77 4XY -0.09387 0.16177 0.33486 0.12425 0.36778 78 4XZ 0.09036 -0.11274 -0.17920 -0.07468 -0.03779 79 4YZ -0.25728 0.15993 0.04729 0.14810 -0.00296 80 8 H 1S -0.10649 -0.08075 -0.07921 0.01898 -0.03150 81 2S -0.03540 0.00365 -0.01538 -0.02215 0.12848 82 9 H 1S -0.07821 -0.01098 -0.00521 0.03287 0.01149 83 2S 0.03996 0.05798 -0.00897 -0.00769 0.02595 84 10 C 1S -0.01124 0.01259 0.04064 0.00200 -0.04644 85 2S 0.19387 -0.01796 -0.10952 0.00243 -0.02306 86 2PX 0.11376 0.07569 0.20453 -0.12042 -0.13443 87 2PY 0.23114 0.09811 0.09637 -0.14946 -0.06508 88 2PZ 0.03782 -0.01893 -0.03740 -0.00372 0.02635 89 3S -0.75233 -0.15813 -0.76834 0.22380 1.45207 90 3PX 0.72047 0.11460 0.38335 -0.52938 -0.40304 91 3PY 0.60622 -0.11554 0.26321 -0.77375 0.05145 92 3PZ -0.04547 0.12852 -0.08957 -0.06957 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-0.02701 0.01574 0.00511 46 4 C 1S -0.26887 -0.14344 0.19136 0.08646 0.24382 47 2S 1.78600 0.95114 -1.03562 -0.44275 -1.42742 48 2PX 0.01779 0.10152 0.15716 0.15344 0.11877 49 2PY 0.03944 -0.14694 -0.06961 -0.10599 0.06529 50 2PZ -0.00563 0.00248 -0.00424 -0.00534 -0.02446 51 3S 0.60024 0.35676 -0.90259 -0.74344 -1.74847 52 3PX -0.03718 -0.03800 -0.24594 -0.23489 -0.34999 53 3PY -0.01698 0.14270 0.04500 0.03090 -0.16191 54 3PZ 0.00822 0.00069 0.03328 0.02563 0.04587 55 4XX -1.07716 -0.45107 0.81989 0.45119 1.00420 56 4YY -0.95431 -0.63211 0.64958 0.35840 1.15936 57 4ZZ -1.03963 -0.56892 0.73372 0.30038 0.90407 58 4XY -0.00657 -0.05391 -0.07818 -0.12362 -0.10713 59 4XZ 0.00891 0.00130 -0.00373 -0.01375 0.00876 60 4YZ -0.01471 0.01798 0.01864 0.00932 -0.02270 61 5 H 1S 0.12417 -0.05407 -0.07376 -0.03064 0.07096 62 2S -0.23418 0.08883 0.08395 0.04319 -0.13588 63 6 H 1S 0.12415 0.05413 -0.07376 -0.03067 -0.07095 64 2S -0.23416 -0.08897 0.08400 0.04322 0.13582 65 7 C 1S -0.10919 0.10171 -0.26801 0.21117 0.25156 66 2S 0.65496 -0.47937 1.46598 -1.14517 -1.35265 67 2PX -0.04871 0.05331 0.01451 -0.09643 -0.02205 68 2PY -0.00692 -0.06340 -0.02083 0.03428 -0.06108 69 2PZ -0.00100 0.02263 -0.00842 -0.00720 -0.01439 70 3S 0.37513 -0.49103 1.04326 -1.31521 -1.70458 71 3PX 0.07376 -0.07371 0.01549 0.23958 0.01042 72 3PY 0.07782 0.08859 0.09995 -0.06740 0.11138 73 3PZ -0.06373 -0.06805 0.02994 -0.05080 0.00408 74 4XX -0.37979 0.24193 -0.99023 0.92805 0.91062 75 4YY -0.36662 0.38537 -0.88882 0.76231 1.08003 76 4ZZ -0.42386 0.39041 -1.04284 0.77975 0.93631 77 4XY -0.04469 0.08151 -0.02229 -0.11045 -0.00114 78 4XZ 0.01354 -0.02399 0.01692 0.03961 -0.00469 79 4YZ 0.00636 0.02841 0.02390 -0.06215 0.05244 80 8 H 1S 0.02629 -0.02695 0.07568 -0.03953 -0.02452 81 2S -0.16209 0.09955 -0.26460 0.15532 0.27024 82 9 H 1S 0.06055 -0.02625 0.09169 -0.00661 -0.01736 83 2S -0.11483 0.19257 -0.31347 0.20063 0.29515 84 10 C 1S -0.10914 -0.10173 -0.26802 0.21109 -0.25162 85 2S 0.65473 0.47944 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0.09316 91 3PY 0.00000 0.09650 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10477 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00058 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00313 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00014 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00493 0.00088 0.08811 0.02960 0.00407 100 2S 0.00308 0.00052 0.05921 0.00339 0.00344 101 12 H 1S 0.04905 0.02062 0.02569 0.03158 0.03236 102 2S 0.03209 0.01411 0.01763 0.00887 0.03136 103 13 H 1S -0.00023 -0.00037 -0.00002 -0.00385 -0.00239 104 2S -0.00399 -0.00582 -0.00032 -0.01425 -0.00897 105 14 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00001 106 2S 0.00003 0.00032 0.00000 0.00085 0.00007 91 92 93 94 95 91 3PY 0.07756 92 3PZ 0.00000 0.08545 93 4XX 0.00000 0.00000 0.00114 94 4YY 0.00000 0.00000 -0.00005 0.00124 95 4ZZ 0.00000 0.00000 -0.00014 -0.00018 0.00168 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00077 0.05959 -0.00090 -0.00094 0.00662 100 2S 0.00069 0.06166 -0.00231 -0.00235 0.00642 101 12 H 1S 0.01348 0.01557 0.00140 -0.00052 -0.00037 102 2S 0.01390 0.01641 0.00219 -0.00056 -0.00096 103 13 H 1S -0.00240 -0.00018 -0.00002 0.00005 0.00000 104 2S -0.00964 -0.00067 -0.00046 0.00064 0.00008 105 14 H 1S 0.00021 0.00000 0.00000 0.00000 0.00000 106 2S 0.00270 0.00001 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00119 97 4XZ 0.00000 0.00094 98 4YZ 0.00000 0.00000 0.00066 99 11 H 1S 0.00002 0.00083 0.00021 0.21301 100 2S 0.00000 0.00025 0.00006 0.11494 0.16676 101 12 H 1S 0.00207 0.00214 0.00099 -0.00043 -0.00758 102 2S 0.00046 0.00050 0.00022 -0.00719 -0.02266 103 13 H 1S 0.00004 0.00000 0.00000 0.00000 0.00015 104 2S 0.00007 0.00000 -0.00001 0.00017 0.00191 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 -0.00005 101 102 103 104 105 101 12 H 1S 0.21418 102 2S 0.11421 0.15841 103 13 H 1S -0.00001 -0.00076 0.21683 104 2S -0.00065 -0.00271 0.11415 0.15950 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21683 106 2S 0.00000 -0.00015 0.00000 0.00001 0.11415 106 106 2S 0.15949 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70837 3 2PX 0.76081 4 2PY 0.73429 5 2PZ 0.57774 6 3S 0.50175 7 3PX 0.19962 8 3PY 0.19940 9 3PZ 0.43315 10 4XX 0.01116 11 4YY 0.00136 12 4ZZ -0.02374 13 4XY 0.01178 14 4XZ 0.00373 15 4YZ 0.00530 16 2 C 1S 1.99186 17 2S 0.70819 18 2PX 0.74661 19 2PY 0.73947 20 2PZ 0.56639 21 3S 0.52847 22 3PX 0.17778 23 3PY 0.23345 24 3PZ 0.41767 25 4XX 0.00061 26 4YY 0.01391 27 4ZZ -0.02388 28 4XY 0.00956 29 4XZ 0.00669 30 4YZ 0.00182 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74658 34 2PY 0.73954 35 2PZ 0.56639 36 3S 0.52844 37 3PX 0.17776 38 3PY 0.23342 39 3PZ 0.41768 40 4XX 0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00955 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99184 47 2S 0.70837 48 2PX 0.76079 49 2PY 0.73432 50 2PZ 0.57776 51 3S 0.50172 52 3PX 0.19969 53 3PY 0.19935 54 3PZ 0.43311 55 4XX 0.01117 56 4YY 0.00135 57 4ZZ -0.02373 58 4XY 0.01177 59 4XZ 0.00373 60 4YZ 0.00530 61 5 H 1S 0.53371 62 2S 0.34369 63 6 H 1S 0.53372 64 2S 0.34369 65 7 C 1S 1.99209 66 2S 0.67957 67 2PX 0.70645 68 2PY 0.69335 69 2PZ 0.70842 70 3S 0.59897 71 3PX 0.30012 72 3PY 0.25672 73 3PZ 0.33747 74 4XX 0.00061 75 4YY -0.00259 76 4ZZ 0.00641 77 4XY 0.00979 78 4XZ 0.00713 79 4YZ 0.00529 80 8 H 1S 0.52698 81 2S 0.33317 82 9 H 1S 0.52383 83 2S 0.32855 84 10 C 1S 1.99209 85 2S 0.67957 86 2PX 0.70644 87 2PY 0.69335 88 2PZ 0.70843 89 3S 0.59897 90 3PX 0.30009 91 3PY 0.25676 92 3PZ 0.33746 93 4XX 0.00060 94 4YY -0.00258 95 4ZZ 0.00641 96 4XY 0.00980 97 4XZ 0.00713 98 4YZ 0.00530 99 11 H 1S 0.52385 100 2S 0.32853 101 12 H 1S 0.52697 102 2S 0.33318 103 13 H 1S 0.53326 104 2S 0.34184 105 14 H 1S 0.53325 106 2S 0.34184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826002 0.670206 -0.031653 0.429162 0.361985 -0.049153 2 C 0.670206 4.922886 -0.037669 -0.031653 -0.049849 0.006188 3 C -0.031653 -0.037669 4.922852 0.670233 0.006188 -0.049855 4 C 0.429162 -0.031653 0.670233 4.825959 -0.049149 0.361988 5 H 0.361985 -0.049849 0.006188 -0.049149 0.615759 -0.005758 6 H -0.049153 0.006188 -0.049855 0.361988 -0.005758 0.615769 7 C -0.030635 0.372506 -0.028672 -0.028923 0.006347 -0.000089 8 H 0.002303 -0.030332 0.003501 0.000788 -0.000145 0.000009 9 H -0.006261 -0.041564 0.001168 0.003189 -0.000180 0.000013 10 C -0.028923 -0.028676 0.372516 -0.030640 -0.000089 0.006349 11 H 0.003186 0.001173 -0.041576 -0.006254 0.000013 -0.000180 12 H 0.000787 0.003501 -0.030334 0.002301 0.000009 -0.000145 13 H 0.005227 0.000227 0.361657 -0.035668 -0.000167 -0.007567 14 H -0.035664 0.361652 0.000227 0.005225 -0.007565 -0.000167 7 8 9 10 11 12 1 C -0.030635 0.002303 -0.006261 -0.028923 0.003186 0.000787 2 C 0.372506 -0.030332 -0.041564 -0.028676 0.001173 0.003501 3 C -0.028672 0.003501 0.001168 0.372516 -0.041576 -0.030334 4 C -0.028923 0.000788 0.003189 -0.030640 -0.006254 0.002301 5 H 0.006347 -0.000145 -0.000180 -0.000089 0.000013 0.000009 6 H -0.000089 0.000009 0.000013 0.006349 -0.000180 -0.000145 7 C 5.040159 0.365521 0.360169 0.362522 -0.035414 -0.032536 8 H 0.365521 0.601009 -0.037866 -0.032538 -0.009104 0.001296 9 H 0.360169 -0.037866 0.609645 -0.035401 0.006397 -0.009101 10 C 0.362522 -0.032538 -0.035401 5.040153 0.360173 0.365519 11 H -0.035414 -0.009104 0.006397 0.360173 0.609641 -0.037855 12 H -0.032536 0.001296 -0.009101 0.365519 -0.037855 0.601000 13 H 0.004289 -0.000150 -0.000053 -0.055435 0.002228 -0.004138 14 H -0.055430 -0.004138 0.002229 0.004288 -0.000053 -0.000150 13 14 1 C 0.005227 -0.035664 2 C 0.000227 0.361652 3 C 0.361657 0.000227 4 C -0.035668 0.005225 5 H -0.000167 -0.007565 6 H -0.007567 -0.000167 7 C 0.004289 -0.055430 8 H -0.000150 -0.004138 9 H -0.000053 0.002229 10 C -0.055435 0.004288 11 H 0.002228 -0.000053 12 H -0.004138 -0.000150 13 H 0.604636 0.000012 14 H 0.000012 0.604627 Mulliken charges: 1 1 C -0.116568 2 C -0.118597 3 C -0.118583 4 C -0.116558 5 H 0.122599 6 H 0.122598 7 C -0.299813 8 H 0.139847 9 H 0.147616 10 C -0.299818 11 H 0.147624 12 H 0.139845 13 H 0.124903 14 H 0.124905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006031 2 C 0.006308 3 C 0.006319 4 C 0.006040 7 C -0.012350 10 C -0.012349 Electronic spatial extent (au): = 510.9082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4273 Y= -0.0002 Z= 0.0001 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1734 YY= -34.7563 ZZ= -38.5359 XY= -0.0003 XZ= -0.0009 YZ= -0.4001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6484 YY= 1.0656 ZZ= -2.7140 XY= -0.0003 XZ= -0.0009 YZ= -0.4001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6549 YYY= -0.0017 ZZZ= 0.0003 XYY= 0.6946 XXY= 0.0029 XXZ= 0.0024 XZZ= 2.9744 YZZ= -0.0014 YYZ= -0.0011 XYZ= 0.4061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9644 YYYY= -298.6457 ZZZZ= -58.1493 XXXY= -0.0033 XXXZ= -0.0085 YYYX= 0.0037 YYYZ= -3.7687 ZZZX= -0.0002 ZZZY= 1.5749 XXYY= -104.0381 XXZZ= -65.0907 YYZZ= -66.6083 XXYZ= -2.9520 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.183715584241D+02 E-N=-9.765276427826D+02 KE= 2.310710019826D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186314 15.882196 2 O -10.186114 15.887969 3 O -10.180670 15.878588 4 O -10.180659 15.878760 5 O -10.178197 15.878769 6 O -10.177877 15.886304 7 O -0.830315 1.424473 8 O -0.735709 1.479376 9 O -0.735375 1.570442 10 O -0.612204 1.435765 11 O -0.584458 1.399949 12 O -0.500028 0.935359 13 O -0.478340 1.209476 14 O -0.440848 1.001049 15 O -0.418711 1.378057 16 O -0.408704 1.207549 17 O -0.383851 1.202972 18 O -0.363589 1.065316 19 O -0.329063 1.375279 20 O -0.311836 1.341000 21 O -0.300708 1.026209 22 O -0.203259 1.190643 23 V -0.017225 1.267617 24 V 0.088352 1.113245 25 V 0.097595 1.114184 26 V 0.134123 0.915268 27 V 0.136991 1.050487 28 V 0.149971 1.000507 29 V 0.168564 1.266125 30 V 0.174844 1.226555 31 V 0.194427 1.177251 32 V 0.216023 1.086175 33 V 0.236935 1.438326 34 V 0.262670 1.660765 35 V 0.266420 1.448113 36 V 0.347002 1.431846 37 V 0.425182 1.886659 38 V 0.487093 1.512824 39 V 0.501575 1.712981 40 V 0.528903 1.953497 41 V 0.547215 1.768902 42 V 0.584214 2.162175 43 V 0.588200 1.974594 44 V 0.608552 2.151527 45 V 0.610800 2.059397 46 V 0.637009 2.108969 47 V 0.648253 2.478290 48 V 0.656102 2.009006 49 V 0.660835 2.312354 50 V 0.716849 2.238994 51 V 0.732907 2.198461 52 V 0.767216 2.558103 53 V 0.832931 2.604932 54 V 0.852474 2.738939 55 V 0.856939 2.494221 56 V 0.867448 2.719574 57 V 0.876753 2.633634 58 V 0.907084 2.702999 59 V 0.910148 2.464699 60 V 0.938448 2.609178 61 V 0.944775 2.675847 62 V 0.967982 2.497352 63 V 1.046962 2.081515 64 V 1.060995 2.260947 65 V 1.076458 2.200237 66 V 1.168357 2.278674 67 V 1.235480 2.286706 68 V 1.347862 2.475684 69 V 1.365444 2.406280 70 V 1.411553 2.460178 71 V 1.495058 2.628998 72 V 1.515384 2.708984 73 V 1.583130 2.714385 74 V 1.620768 2.787022 75 V 1.724108 3.066706 76 V 1.752605 2.802700 77 V 1.851421 3.071407 78 V 1.872377 3.152911 79 V 1.875319 3.142577 80 V 1.932669 3.326806 81 V 1.962204 3.505048 82 V 2.009090 3.468211 83 V 2.042864 3.295392 84 V 2.064002 3.407126 85 V 2.166157 3.491807 86 V 2.196497 3.569854 87 V 2.218094 3.540994 88 V 2.239609 3.489140 89 V 2.338346 3.661616 90 V 2.361629 3.714818 91 V 2.394865 3.749324 92 V 2.512806 3.905839 93 V 2.540058 4.147439 94 V 2.567623 3.887172 95 V 2.618592 4.105291 96 V 2.678663 4.283492 97 V 2.691401 4.611964 98 V 2.749246 4.434067 99 V 2.960273 4.843780 100 V 3.200391 4.949950 101 V 4.094887 10.158770 102 V 4.165715 10.207374 103 V 4.171272 10.224690 104 V 4.363693 10.191271 105 V 4.390841 10.253142 106 V 4.620248 10.358350 Total kinetic energy from orbitals= 2.310710019826D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090933 0.000095088 -0.001525204 2 6 0.001490509 -0.004550263 -0.003854032 3 6 0.001452036 0.004560079 0.003829640 4 6 -0.001057035 -0.000129736 0.001569864 5 1 -0.001314282 -0.003288325 0.000402157 6 1 -0.001296333 0.003293779 -0.000431044 7 6 -0.008377333 -0.000052756 0.004576755 8 1 0.004439918 0.002290001 0.004585784 9 1 0.000446529 0.000071101 -0.005048697 10 6 -0.008380427 0.000064474 -0.004556105 11 1 0.000433574 -0.000060665 0.005027604 12 1 0.004444099 -0.002305774 -0.004597694 13 1 0.004403946 0.001377133 -0.000323298 14 1 0.004405732 -0.001364136 0.000344271 ------------------------------------------------------------------- Cartesian Forces: Max 0.008380427 RMS 0.003367043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006630439 RMS 0.002398427 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01266 0.01442 0.01666 0.02006 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09484 0.09545 0.09665 0.12226 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21196 0.21999 0.27764 0.31019 0.31647 Eigenvalues --- 0.32385 0.32390 0.32886 0.32889 0.35137 Eigenvalues --- 0.35139 0.35179 0.35182 0.35478 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.16314786D-03 EMin= 5.33522138D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02485722 RMS(Int)= 0.00052366 Iteration 2 RMS(Cart)= 0.00054368 RMS(Int)= 0.00025560 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53659 -0.00181 0.00000 -0.00279 -0.00272 2.53387 R2 2.76806 0.00389 0.00000 0.01190 0.01198 2.78004 R3 2.05453 0.00023 0.00000 0.00066 0.00066 2.05520 R4 2.83809 0.00593 0.00000 0.01758 0.01757 2.85566 R5 2.05385 0.00118 0.00000 0.00335 0.00335 2.05720 R6 2.53650 -0.00175 0.00000 -0.00268 -0.00262 2.53388 R7 2.83808 0.00593 0.00000 0.01759 0.01759 2.85567 R8 2.05380 0.00120 0.00000 0.00340 0.00340 2.05720 R9 2.05450 0.00025 0.00000 0.00070 0.00070 2.05520 R10 2.09246 -0.00661 0.00000 -0.01998 -0.01998 2.07249 R11 2.10145 -0.00499 0.00000 -0.01531 -0.01531 2.08614 R12 2.91140 0.00331 0.00000 0.01022 0.01003 2.92144 R13 2.10137 -0.00497 0.00000 -0.01523 -0.01523 2.08613 R14 2.09251 -0.00663 0.00000 -0.02003 -0.02003 2.07248 A1 2.10504 0.00167 0.00000 0.00532 0.00520 2.11024 A2 2.13630 -0.00443 0.00000 -0.02480 -0.02492 2.11138 A3 2.04184 0.00276 0.00000 0.01953 0.01939 2.06123 A4 2.12760 -0.00195 0.00000 -0.01431 -0.01459 2.11301 A5 2.13629 -0.00352 0.00000 -0.02116 -0.02131 2.11499 A6 2.01885 0.00545 0.00000 0.03437 0.03414 2.05298 A7 2.12761 -0.00196 0.00000 -0.01432 -0.01460 2.11301 A8 2.13630 -0.00352 0.00000 -0.02115 -0.02130 2.11500 A9 2.01882 0.00546 0.00000 0.03437 0.03414 2.05296 A10 2.10504 0.00166 0.00000 0.00531 0.00519 2.11023 A11 2.04186 0.00276 0.00000 0.01951 0.01937 2.06123 A12 2.13628 -0.00442 0.00000 -0.02475 -0.02489 2.11139 A13 1.92576 -0.00070 0.00000 -0.00300 -0.00299 1.92277 A14 1.88459 0.00055 0.00000 0.00723 0.00757 1.89216 A15 1.97858 0.00001 0.00000 -0.00626 -0.00679 1.97179 A16 1.84846 -0.00074 0.00000 -0.01011 -0.01018 1.83828 A17 1.90951 0.00067 0.00000 0.00602 0.00632 1.91583 A18 1.91226 0.00015 0.00000 0.00588 0.00587 1.91813 A19 1.97863 0.00000 0.00000 -0.00631 -0.00684 1.97179 A20 1.88458 0.00055 0.00000 0.00728 0.00763 1.89220 A21 1.92568 -0.00069 0.00000 -0.00296 -0.00295 1.92273 A22 1.91216 0.00015 0.00000 0.00597 0.00596 1.91812 A23 1.90957 0.00067 0.00000 0.00596 0.00626 1.91583 A24 1.84854 -0.00074 0.00000 -0.01017 -0.01024 1.83830 D1 -0.02792 0.00016 0.00000 0.00151 0.00163 -0.02630 D2 -3.13597 0.00081 0.00000 0.04192 0.04117 -3.09480 D3 3.11584 -0.00055 0.00000 -0.02949 -0.02888 3.08696 D4 0.00780 0.00010 0.00000 0.01093 0.01066 0.01846 D5 -0.18529 -0.00066 0.00000 -0.02475 -0.02502 -0.21031 D6 2.95368 0.00002 0.00000 0.00512 0.00515 2.95883 D7 2.95424 0.00001 0.00000 0.00456 0.00458 2.95882 D8 -0.18997 0.00068 0.00000 0.03443 0.03475 -0.15522 D9 2.55764 0.00093 0.00000 0.04050 0.04049 2.59814 D10 -1.71288 -0.00001 0.00000 0.03092 0.03100 -1.68188 D11 0.40910 0.00057 0.00000 0.03944 0.03938 0.44848 D12 -0.61537 0.00016 0.00000 0.00170 0.00134 -0.61403 D13 1.39729 -0.00078 0.00000 -0.00788 -0.00815 1.38914 D14 -2.76392 -0.00020 0.00000 0.00064 0.00023 -2.76369 D15 -0.02786 0.00015 0.00000 0.00144 0.00156 -0.02630 D16 3.11650 -0.00057 0.00000 -0.03016 -0.02955 3.08694 D17 -3.13561 0.00080 0.00000 0.04171 0.04096 -3.09466 D18 0.00874 0.00008 0.00000 0.01011 0.00985 0.01859 D19 0.40905 0.00057 0.00000 0.03949 0.03943 0.44848 D20 -1.71282 -0.00002 0.00000 0.03085 0.03093 -1.68189 D21 2.55765 0.00093 0.00000 0.04047 0.04045 2.59810 D22 -2.76424 -0.00019 0.00000 0.00082 0.00041 -2.76383 D23 1.39707 -0.00078 0.00000 -0.00782 -0.00809 1.38898 D24 -0.61564 0.00016 0.00000 0.00180 0.00143 -0.61421 D25 -0.57010 -0.00120 0.00000 -0.05985 -0.06012 -0.63022 D26 1.53626 -0.00038 0.00000 -0.05050 -0.05072 1.48554 D27 -2.72754 -0.00081 0.00000 -0.05600 -0.05612 -2.78366 D28 -2.72756 -0.00081 0.00000 -0.05604 -0.05616 -2.78372 D29 -0.62121 0.00001 0.00000 -0.04669 -0.04675 -0.66796 D30 1.39818 -0.00041 0.00000 -0.05219 -0.05215 1.34602 D31 1.53631 -0.00038 0.00000 -0.05060 -0.05082 1.48550 D32 -2.64052 0.00043 0.00000 -0.04125 -0.04141 -2.68193 D33 -0.62114 0.00001 0.00000 -0.04675 -0.04681 -0.66795 Item Value Threshold Converged? Maximum Force 0.006630 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.089856 0.001800 NO RMS Displacement 0.024991 0.001200 NO Predicted change in Energy=-1.132134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260675 -0.729446 -0.098583 2 6 0 0.116280 -1.427688 -0.071318 3 6 0 0.117457 1.427585 0.071378 4 6 0 1.261277 0.728397 0.098709 5 1 0 2.216952 -1.227497 -0.240969 6 1 0 2.217965 1.225652 0.241135 7 6 0 -1.206219 -0.747198 0.196086 8 1 0 -2.013468 -1.268869 -0.332105 9 1 0 -1.442744 -0.854174 1.269066 10 6 0 -1.205591 0.748187 -0.196102 11 1 0 -1.442013 0.855349 -1.269085 12 1 0 -2.012402 1.270535 0.332088 13 1 0 0.116804 2.511399 0.173593 14 1 0 0.114743 -2.511487 -0.173664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340867 0.000000 3 C 2.447165 2.858836 0.000000 4 C 1.471133 2.447168 1.340871 0.000000 5 H 1.087564 2.116998 3.399250 2.203229 0.000000 6 H 2.203229 3.399252 2.117009 1.087565 2.500073 7 C 2.484494 1.511150 2.548990 2.876700 3.484222 8 H 3.326488 2.151525 3.460420 3.859875 4.231604 9 H 3.032243 2.134503 3.012492 3.344548 3.976551 10 C 2.876695 2.548989 1.511153 2.484501 3.952106 11 H 3.344573 3.012504 2.134536 3.032286 4.333970 12 H 3.859849 3.460408 2.151496 3.326463 4.945300 13 H 3.447549 3.946693 1.088623 2.120028 4.308343 14 H 2.120016 1.088622 3.946687 3.447547 2.464233 6 7 8 9 10 6 H 0.000000 7 C 3.952113 0.000000 8 H 4.945327 1.096712 0.000000 9 H 4.333949 1.103936 1.749699 0.000000 10 C 3.484234 1.545958 2.177080 2.184152 0.000000 11 H 3.976597 2.184143 2.390981 3.060177 1.103934 12 H 4.231583 2.177079 2.624828 2.390988 1.096712 13 H 2.464261 3.517008 4.368548 3.867730 2.234797 14 H 4.308341 2.234809 2.469511 2.693311 3.516996 11 12 13 14 11 H 0.000000 12 H 1.749708 0.000000 13 H 2.693275 2.469491 0.000000 14 H 3.867689 4.368549 5.034875 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 -1.265058 0.729793 -0.092342 2 6 0 -0.120926 1.428204 -0.059010 3 6 0 -0.121032 -1.428195 0.059015 4 6 0 -1.265117 -0.729700 0.092349 5 1 0 -2.221519 1.228696 -0.230449 6 1 0 -2.221621 -1.228526 0.230445 7 6 0 1.201821 0.745927 0.202546 8 1 0 2.008888 1.272445 -0.321094 9 1 0 1.438276 0.843720 1.276418 10 6 0 1.201767 -0.746014 -0.202545 11 1 0 1.438259 -0.843814 -1.276406 12 1 0 2.008760 -1.272601 0.321138 13 1 0 -0.119975 -2.512851 0.151863 14 1 0 -0.119795 2.512847 -0.151991 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297684 5.0254500 2.6431249 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 218.1139138186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Cyclohexadiene\hnt14_cyclohexadieneB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001395 0.000002 -0.000186 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418609256 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001307895 0.002745357 0.001201270 2 6 -0.001771903 -0.000965727 -0.000039876 3 6 -0.001768019 0.000965639 0.000026421 4 6 0.001302379 -0.002744891 -0.001198141 5 1 -0.000189787 -0.000495507 -0.000208058 6 1 -0.000190739 0.000496014 0.000207267 7 6 -0.000700290 0.000850440 0.000507965 8 1 -0.000362008 0.000379919 -0.000023050 9 1 0.000778829 0.000559503 -0.000208728 10 6 -0.000699891 -0.000851046 -0.000499679 11 1 0.000780510 -0.000556889 0.000208176 12 1 -0.000365476 -0.000381024 0.000021187 13 1 0.000939690 -0.000383487 0.000535157 14 1 0.000938810 0.000381701 -0.000529912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745357 RMS 0.000953448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057062 RMS 0.000496310 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= -1.18D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5697D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01271 0.01480 0.01641 0.01993 Eigenvalues --- 0.02069 0.02348 0.03714 0.03918 0.05403 Eigenvalues --- 0.05904 0.09466 0.09518 0.09753 0.12182 Eigenvalues --- 0.13959 0.15957 0.15996 0.15997 0.20854 Eigenvalues --- 0.21214 0.21999 0.28131 0.30908 0.31009 Eigenvalues --- 0.32245 0.32387 0.32888 0.33072 0.35136 Eigenvalues --- 0.35138 0.35180 0.35197 0.37426 0.53756 Eigenvalues --- 0.56298 RFO step: Lambda=-2.37142453D-04 EMin= 5.04897451D-03 Quartic linear search produced a step of 0.10525. Iteration 1 RMS(Cart)= 0.02039470 RMS(Int)= 0.00023742 Iteration 2 RMS(Cart)= 0.00026527 RMS(Int)= 0.00007442 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53387 0.00108 -0.00029 0.00241 0.00216 2.53603 R2 2.78004 -0.00206 0.00126 -0.00560 -0.00427 2.77577 R3 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R4 2.85566 0.00043 0.00185 0.00085 0.00268 2.85834 R5 2.05720 -0.00033 0.00035 -0.00108 -0.00073 2.05647 R6 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R7 2.85567 0.00043 0.00185 0.00085 0.00267 2.85834 R8 2.05720 -0.00033 0.00036 -0.00108 -0.00073 2.05647 R9 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R10 2.07249 0.00010 -0.00210 0.00059 -0.00151 2.07097 R11 2.08614 -0.00042 -0.00161 -0.00124 -0.00285 2.08329 R12 2.92144 -0.00141 0.00106 -0.00657 -0.00560 2.91584 R13 2.08613 -0.00042 -0.00160 -0.00124 -0.00284 2.08329 R14 2.07248 0.00010 -0.00211 0.00059 -0.00152 2.07097 A1 2.11024 -0.00006 0.00055 -0.00130 -0.00082 2.10942 A2 2.11138 -0.00052 -0.00262 -0.00275 -0.00537 2.10600 A3 2.06123 0.00059 0.00204 0.00428 0.00633 2.06756 A4 2.11301 0.00009 -0.00154 -0.00220 -0.00389 2.10912 A5 2.11499 -0.00108 -0.00224 -0.00563 -0.00782 2.10716 A6 2.05298 0.00099 0.00359 0.00779 0.01141 2.06440 A7 2.11301 0.00010 -0.00154 -0.00219 -0.00388 2.10912 A8 2.11500 -0.00108 -0.00224 -0.00564 -0.00783 2.10717 A9 2.05296 0.00099 0.00359 0.00781 0.01143 2.06439 A10 2.11023 -0.00006 0.00055 -0.00129 -0.00081 2.10942 A11 2.06123 0.00059 0.00204 0.00429 0.00633 2.06756 A12 2.11139 -0.00052 -0.00262 -0.00276 -0.00538 2.10601 A13 1.92277 0.00033 -0.00031 0.00649 0.00625 1.92902 A14 1.89216 0.00001 0.00080 -0.00149 -0.00061 1.89155 A15 1.97179 -0.00007 -0.00071 -0.00597 -0.00698 1.96481 A16 1.83828 0.00028 -0.00107 0.00585 0.00474 1.84302 A17 1.91583 -0.00041 0.00067 -0.00196 -0.00117 1.91466 A18 1.91813 -0.00011 0.00062 -0.00209 -0.00145 1.91669 A19 1.97179 -0.00007 -0.00072 -0.00597 -0.00698 1.96481 A20 1.89220 0.00000 0.00080 -0.00154 -0.00065 1.89155 A21 1.92273 0.00034 -0.00031 0.00654 0.00630 1.92902 A22 1.91812 -0.00011 0.00063 -0.00208 -0.00142 1.91670 A23 1.91583 -0.00041 0.00066 -0.00197 -0.00118 1.91465 A24 1.83830 0.00028 -0.00108 0.00584 0.00472 1.84301 D1 -0.02630 -0.00010 0.00017 -0.00971 -0.00951 -0.03581 D2 -3.09480 -0.00021 0.00433 -0.00950 -0.00527 -3.10007 D3 3.08696 0.00012 -0.00304 -0.00004 -0.00301 3.08395 D4 0.01846 0.00001 0.00112 0.00018 0.00123 0.01969 D5 -0.21031 0.00021 -0.00263 0.00025 -0.00239 -0.21270 D6 2.95883 0.00001 0.00054 -0.00907 -0.00853 2.95031 D7 2.95882 0.00001 0.00048 -0.00905 -0.00857 2.95026 D8 -0.15522 -0.00018 0.00366 -0.01836 -0.01471 -0.16992 D9 2.59814 -0.00010 0.00426 0.02546 0.02968 2.62782 D10 -1.68188 0.00042 0.00326 0.03508 0.03837 -1.64350 D11 0.44848 0.00024 0.00414 0.02744 0.03156 0.48003 D12 -0.61403 -0.00008 0.00014 0.02472 0.02477 -0.58926 D13 1.38914 0.00044 -0.00086 0.03435 0.03347 1.42260 D14 -2.76369 0.00026 0.00002 0.02670 0.02665 -2.73704 D15 -0.02630 -0.00010 0.00016 -0.00966 -0.00947 -0.03577 D16 3.08694 0.00012 -0.00311 0.00004 -0.00300 3.08394 D17 -3.09466 -0.00021 0.00431 -0.00962 -0.00541 -3.10006 D18 0.01859 0.00001 0.00104 0.00008 0.00105 0.01964 D19 0.44848 0.00024 0.00415 0.02738 0.03151 0.47999 D20 -1.68189 0.00042 0.00326 0.03504 0.03832 -1.64357 D21 2.59810 -0.00010 0.00426 0.02543 0.02965 2.62775 D22 -2.76383 0.00026 0.00004 0.02681 0.02678 -2.73705 D23 1.38898 0.00044 -0.00085 0.03447 0.03360 1.42258 D24 -0.61421 -0.00008 0.00015 0.02486 0.02493 -0.58928 D25 -0.63022 -0.00007 -0.00633 -0.03377 -0.04010 -0.67032 D26 1.48554 -0.00019 -0.00534 -0.04128 -0.04665 1.43890 D27 -2.78366 -0.00015 -0.00591 -0.03654 -0.04244 -2.82610 D28 -2.78372 -0.00014 -0.00591 -0.03649 -0.04239 -2.82611 D29 -0.66796 -0.00026 -0.00492 -0.04400 -0.04894 -0.71690 D30 1.34602 -0.00022 -0.00549 -0.03927 -0.04473 1.30129 D31 1.48550 -0.00019 -0.00535 -0.04123 -0.04661 1.43889 D32 -2.68193 -0.00031 -0.00436 -0.04875 -0.05316 -2.73509 D33 -0.66795 -0.00026 -0.00493 -0.04401 -0.04895 -0.71690 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.067027 0.001800 NO RMS Displacement 0.020439 0.001200 NO Predicted change in Energy=-1.316844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257637 -0.727551 -0.104022 2 6 0 0.111851 -1.425847 -0.080571 3 6 0 0.113028 1.425748 0.080596 4 6 0 1.258236 0.726498 0.104138 5 1 0 2.210247 -1.229612 -0.257803 6 1 0 2.211258 1.227771 0.257944 7 6 0 -1.206826 -0.742834 0.206554 8 1 0 -2.027996 -1.265789 -0.296652 9 1 0 -1.416226 -0.830890 1.285324 10 6 0 -1.206206 0.743827 -0.206573 11 1 0 -1.415509 0.832075 -1.285349 12 1 0 -2.026958 1.267450 0.296619 13 1 0 0.119620 2.507754 0.196705 14 1 0 0.117558 -2.507855 -0.196682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342011 0.000000 3 C 2.445590 2.856145 0.000000 4 C 1.468874 2.445589 1.342015 0.000000 5 H 1.087741 2.114991 3.400556 2.205379 0.000000 6 H 2.205379 3.400558 2.114998 1.087742 2.510922 7 C 2.484003 1.512566 2.541776 2.871577 3.482667 8 H 3.334996 2.156677 3.459866 3.863828 4.238576 9 H 3.015047 2.134165 2.980335 3.312613 3.961253 10 C 2.871584 2.541778 1.512568 2.484012 3.945788 11 H 3.312654 2.980357 2.134170 3.015084 4.295639 12 H 3.863821 3.459859 2.156679 3.334993 4.949406 13 H 3.442778 3.943369 1.088239 2.116102 4.306415 14 H 2.116094 1.088236 3.943366 3.442773 2.452956 6 7 8 9 10 6 H 0.000000 7 C 3.945785 0.000000 8 H 4.949414 1.095911 0.000000 9 H 4.295606 1.102428 1.751014 0.000000 10 C 3.482677 1.542995 2.173019 2.179358 0.000000 11 H 3.961284 2.179372 2.398687 3.061669 1.102431 12 H 4.238579 2.173010 2.601783 2.398659 1.095910 13 H 2.452969 3.510823 4.369816 3.832813 2.243187 14 H 4.306411 2.243188 2.481154 2.713125 3.510825 11 12 13 14 11 H 0.000000 12 H 1.751013 0.000000 13 H 2.713118 2.481156 0.000000 14 H 3.832835 4.369809 5.031014 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 -1.263951 0.728178 -0.094787 2 6 0 -0.118519 1.426698 -0.062390 3 6 0 -0.118254 -1.426721 0.062371 4 6 0 -1.263817 -0.728409 0.094799 5 1 0 -2.216812 1.231679 -0.242177 6 1 0 -2.216589 -1.232087 0.242166 7 6 0 1.200496 0.740745 0.216036 8 1 0 2.021414 1.270496 -0.280429 9 1 0 1.409825 0.815132 1.295849 10 6 0 1.200641 -0.740523 -0.216031 11 1 0 1.410015 -0.814889 -1.295839 12 1 0 2.021646 -1.270109 0.280463 13 1 0 -0.124300 -2.510125 0.164661 14 1 0 -0.124772 2.510098 -0.164682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415760 5.0269831 2.6531164 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 218.2661898117 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Cyclohexadiene\hnt14_cyclohexadieneB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001354 0.000000 -0.000065 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418799185 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605068 0.001279634 0.000244366 2 6 -0.000974394 -0.000336062 0.000304857 3 6 -0.000971808 0.000336275 -0.000301021 4 6 0.000600384 -0.001277453 -0.000247700 5 1 -0.000008962 0.000047008 -0.000118102 6 1 -0.000010219 -0.000047109 0.000119260 7 6 0.000493821 0.000201002 -0.000561750 8 1 -0.000450049 -0.000179099 -0.000160342 9 1 0.000336540 0.000338696 0.000643595 10 6 0.000494908 -0.000202145 0.000559563 11 1 0.000336751 -0.000339963 -0.000642210 12 1 -0.000450174 0.000180836 0.000160661 13 1 -0.000000591 -0.000168265 0.000298230 14 1 -0.000001275 0.000166645 -0.000299407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279634 RMS 0.000480369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029418 RMS 0.000247285 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3897D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01473 0.01634 0.01986 Eigenvalues --- 0.02115 0.02345 0.03754 0.03975 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09774 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16172 0.20718 Eigenvalues --- 0.21133 0.21999 0.28048 0.30997 0.31661 Eigenvalues --- 0.32387 0.32863 0.32888 0.34533 0.35138 Eigenvalues --- 0.35144 0.35181 0.35214 0.37833 0.53720 Eigenvalues --- 0.55692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54286876D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85649 -0.85649 Iteration 1 RMS(Cart)= 0.03194700 RMS(Int)= 0.00056056 Iteration 2 RMS(Cart)= 0.00063351 RMS(Int)= 0.00018012 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53603 0.00067 0.00185 0.00105 0.00299 2.53903 R2 2.77577 -0.00103 -0.00366 -0.00067 -0.00417 2.77160 R3 2.05553 -0.00001 0.00029 -0.00017 0.00011 2.05565 R4 2.85834 -0.00039 0.00229 -0.00237 -0.00014 2.85819 R5 2.05647 -0.00013 -0.00062 0.00003 -0.00060 2.05587 R6 2.53604 0.00066 0.00185 0.00105 0.00299 2.53903 R7 2.85834 -0.00040 0.00229 -0.00237 -0.00015 2.85819 R8 2.05647 -0.00014 -0.00062 0.00002 -0.00060 2.05587 R9 2.05553 -0.00001 0.00029 -0.00017 0.00011 2.05565 R10 2.07097 0.00050 -0.00130 0.00152 0.00022 2.07119 R11 2.08329 0.00054 -0.00244 0.00293 0.00049 2.08378 R12 2.91584 -0.00049 -0.00480 -0.00040 -0.00537 2.91047 R13 2.08329 0.00054 -0.00243 0.00293 0.00049 2.08378 R14 2.07097 0.00050 -0.00130 0.00152 0.00022 2.07119 A1 2.10942 -0.00005 -0.00070 -0.00101 -0.00190 2.10752 A2 2.10600 0.00005 -0.00460 0.00160 -0.00292 2.10309 A3 2.06756 0.00000 0.00542 -0.00071 0.00479 2.07235 A4 2.10912 -0.00003 -0.00333 -0.00350 -0.00723 2.10189 A5 2.10716 -0.00003 -0.00670 0.00359 -0.00290 2.10426 A6 2.06440 0.00007 0.00978 0.00012 0.01009 2.07449 A7 2.10912 -0.00003 -0.00333 -0.00351 -0.00723 2.10189 A8 2.10717 -0.00003 -0.00671 0.00359 -0.00291 2.10425 A9 2.06439 0.00007 0.00979 0.00012 0.01010 2.07449 A10 2.10942 -0.00005 -0.00070 -0.00101 -0.00190 2.10752 A11 2.06756 0.00000 0.00542 -0.00071 0.00480 2.07235 A12 2.10601 0.00005 -0.00461 0.00160 -0.00292 2.10309 A13 1.92902 0.00000 0.00536 0.00088 0.00647 1.93549 A14 1.89155 0.00004 -0.00052 -0.00025 -0.00063 1.89091 A15 1.96481 0.00004 -0.00598 -0.00400 -0.01073 1.95408 A16 1.84302 0.00017 0.00406 0.00230 0.00625 1.84927 A17 1.91466 -0.00007 -0.00100 0.00307 0.00237 1.91703 A18 1.91669 -0.00017 -0.00124 -0.00167 -0.00282 1.91386 A19 1.96481 0.00004 -0.00598 -0.00400 -0.01073 1.95407 A20 1.89155 0.00004 -0.00056 -0.00022 -0.00064 1.89091 A21 1.92902 0.00000 0.00539 0.00085 0.00648 1.93550 A22 1.91670 -0.00017 -0.00122 -0.00169 -0.00282 1.91388 A23 1.91465 -0.00007 -0.00101 0.00308 0.00238 1.91702 A24 1.84301 0.00017 0.00404 0.00231 0.00624 1.84926 D1 -0.03581 0.00006 -0.00815 0.00733 -0.00081 -0.03662 D2 -3.10007 -0.00002 -0.00451 0.00397 -0.00061 -3.10068 D3 3.08395 0.00007 -0.00258 0.00038 -0.00216 3.08179 D4 0.01969 -0.00002 0.00106 -0.00297 -0.00196 0.01773 D5 -0.21270 -0.00007 -0.00205 -0.02014 -0.02210 -0.23480 D6 2.95031 -0.00008 -0.00730 -0.01341 -0.02069 2.92962 D7 2.95026 -0.00008 -0.00734 -0.01337 -0.02068 2.92957 D8 -0.16992 -0.00009 -0.01260 -0.00665 -0.01927 -0.18919 D9 2.62782 0.00000 0.02542 0.01715 0.04244 2.67025 D10 -1.64350 0.00023 0.03287 0.02025 0.05314 -1.59037 D11 0.48003 0.00007 0.02703 0.01538 0.04231 0.52235 D12 -0.58926 0.00008 0.02122 0.02058 0.04169 -0.54757 D13 1.42260 0.00031 0.02866 0.02368 0.05239 1.47500 D14 -2.73704 0.00014 0.02283 0.01881 0.04157 -2.69547 D15 -0.03577 0.00006 -0.00811 0.00722 -0.00087 -0.03664 D16 3.08394 0.00007 -0.00257 0.00032 -0.00221 3.08173 D17 -3.10006 -0.00002 -0.00463 0.00405 -0.00066 -3.10072 D18 0.01964 -0.00002 0.00090 -0.00285 -0.00200 0.01764 D19 0.47999 0.00007 0.02699 0.01549 0.04237 0.52236 D20 -1.64357 0.00023 0.03282 0.02036 0.05320 -1.59037 D21 2.62775 0.00000 0.02540 0.01725 0.04251 2.67027 D22 -2.73705 0.00014 0.02294 0.01874 0.04161 -2.69543 D23 1.42258 0.00031 0.02878 0.02361 0.05244 1.47502 D24 -0.58928 0.00008 0.02135 0.02051 0.04175 -0.54753 D25 -0.67032 -0.00012 -0.03434 -0.02672 -0.06102 -0.73134 D26 1.43890 -0.00017 -0.03995 -0.03086 -0.07084 1.36805 D27 -2.82610 -0.00010 -0.03635 -0.02727 -0.06356 -2.88966 D28 -2.82611 -0.00010 -0.03631 -0.02730 -0.06355 -2.88966 D29 -0.71690 -0.00014 -0.04192 -0.03144 -0.07337 -0.79026 D30 1.30129 -0.00007 -0.03831 -0.02785 -0.06608 1.23521 D31 1.43889 -0.00017 -0.03992 -0.03088 -0.07083 1.36805 D32 -2.73509 -0.00021 -0.04553 -0.03501 -0.08065 -2.81574 D33 -0.71690 -0.00014 -0.04193 -0.03143 -0.07337 -0.79027 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105585 0.001800 NO RMS Displacement 0.032070 0.001200 NO Predicted change in Energy=-9.224742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251889 -0.724443 -0.117081 2 6 0 0.104876 -1.423758 -0.093322 3 6 0 0.106048 1.423660 0.093376 4 6 0 1.252482 0.723397 0.117179 5 1 0 2.201241 -1.226733 -0.289557 6 1 0 2.202245 1.224911 0.289649 7 6 0 -1.204855 -0.736593 0.222968 8 1 0 -2.045590 -1.265129 -0.240810 9 1 0 -1.373346 -0.794856 1.311149 10 6 0 -1.204236 0.737584 -0.222986 11 1 0 -1.372622 0.796008 -1.311177 12 1 0 -2.044563 1.266806 0.240746 13 1 0 0.114103 2.502955 0.229872 14 1 0 0.112041 -2.503063 -0.229776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.443685 2.853533 0.000000 4 C 1.466670 2.443683 1.343595 0.000000 5 H 1.087801 2.114727 3.400156 2.206487 0.000000 6 H 2.206488 3.400158 2.114726 1.087801 2.519135 7 C 2.480197 1.512492 2.530209 2.860292 3.479139 8 H 3.343803 2.161346 3.459886 3.867774 4.247284 9 H 2.989425 2.133822 2.931449 3.259698 3.940362 10 C 2.860296 2.530215 1.512490 2.480197 3.931952 11 H 3.259708 2.931473 2.133818 2.989422 4.231747 12 H 3.867778 3.459888 2.161353 3.343810 4.952353 13 H 3.439627 3.940002 1.087921 2.115522 4.305406 14 H 2.115524 1.087920 3.940002 3.439626 2.448948 6 7 8 9 10 6 H 0.000000 7 C 3.931956 0.000000 8 H 4.952352 1.096027 0.000000 9 H 4.231757 1.102688 1.755462 0.000000 10 C 3.479137 1.540154 2.172339 2.174981 0.000000 11 H 3.940339 2.174998 2.418029 3.067156 1.102691 12 H 4.247296 2.172334 2.577323 2.418004 1.096026 13 H 2.448940 3.497766 4.368555 3.775873 2.249362 14 H 4.305409 2.249357 2.487563 2.738393 3.497774 11 12 13 14 11 H 0.000000 12 H 1.755455 0.000000 13 H 2.738403 2.487573 0.000000 14 H 3.775913 4.368551 5.027076 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 -1.260622 0.725995 -0.102975 2 6 0 -0.113940 1.425255 -0.065535 3 6 0 -0.113768 -1.425266 0.065543 4 6 0 -1.260535 -0.726142 0.102977 5 1 0 -2.210207 1.231108 -0.265642 6 1 0 -2.210064 -1.231376 0.265596 7 6 0 1.196110 0.732666 0.237320 8 1 0 2.036604 1.270552 -0.216027 9 1 0 1.364551 0.769754 1.326436 10 6 0 1.196197 -0.732526 -0.237326 11 1 0 1.364633 -0.769617 -1.326446 12 1 0 2.036764 -1.270302 0.216011 13 1 0 -0.121316 -2.507023 0.180945 14 1 0 -0.121613 2.507014 -0.180895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0530139 5.0397311 2.6714408 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 218.5275857870 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Cyclohexadiene\hnt14_cyclohexadieneB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002192 -0.000001 0.000017 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898446 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205567 -0.000506645 0.000095381 2 6 0.000405605 0.000266786 0.000303178 3 6 0.000406639 -0.000266002 -0.000300366 4 6 -0.000205796 0.000507808 -0.000099336 5 1 0.000149971 0.000380302 -0.000089989 6 1 0.000149329 -0.000381083 0.000092735 7 6 0.000399602 -0.000134289 -0.000852819 8 1 -0.000153847 -0.000227034 -0.000065621 9 1 -0.000126764 0.000194927 0.000521618 10 6 0.000399224 0.000134060 0.000850372 11 1 -0.000126212 -0.000196774 -0.000519739 12 1 -0.000153670 0.000228158 0.000066840 13 1 -0.000469434 -0.000029369 0.000109077 14 1 -0.000469080 0.000029155 -0.000111331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852819 RMS 0.000334732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523153 RMS 0.000191618 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.93D-05 DEPred=-9.22D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0644D-01 8.0149D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01455 0.01630 0.01981 Eigenvalues --- 0.02111 0.02343 0.03811 0.04070 0.05458 Eigenvalues --- 0.05991 0.09110 0.09332 0.09742 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17864 0.20517 Eigenvalues --- 0.21003 0.21999 0.27900 0.30974 0.31595 Eigenvalues --- 0.32387 0.32888 0.32915 0.35089 0.35138 Eigenvalues --- 0.35180 0.35187 0.35450 0.37381 0.53661 Eigenvalues --- 0.55677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.69963376D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19694 -0.49081 0.29387 Iteration 1 RMS(Cart)= 0.00253800 RMS(Int)= 0.00004264 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 -0.00007 -0.00005 -0.00015 -0.00022 2.53881 R2 2.77160 0.00008 0.00043 -0.00010 0.00029 2.77189 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.85819 -0.00025 -0.00081 0.00044 -0.00036 2.85784 R5 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R6 2.53903 -0.00007 -0.00005 -0.00015 -0.00022 2.53881 R7 2.85819 -0.00025 -0.00081 0.00044 -0.00035 2.85784 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R10 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R11 2.08378 0.00052 0.00093 0.00044 0.00137 2.08515 R12 2.91047 -0.00015 0.00059 -0.00130 -0.00066 2.90981 R13 2.08378 0.00052 0.00093 0.00043 0.00136 2.08515 R14 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 A1 2.10752 -0.00004 -0.00013 -0.00016 -0.00027 2.10725 A2 2.10309 0.00043 0.00101 0.00160 0.00259 2.10568 A3 2.07235 -0.00039 -0.00092 -0.00133 -0.00226 2.07009 A4 2.10189 0.00001 -0.00028 0.00033 0.00014 2.10203 A5 2.10426 0.00045 0.00173 0.00103 0.00270 2.10696 A6 2.07449 -0.00046 -0.00137 -0.00105 -0.00247 2.07202 A7 2.10189 0.00001 -0.00028 0.00033 0.00014 2.10203 A8 2.10425 0.00045 0.00173 0.00103 0.00271 2.10696 A9 2.07449 -0.00046 -0.00137 -0.00105 -0.00247 2.07202 A10 2.10752 -0.00004 -0.00014 -0.00016 -0.00027 2.10725 A11 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07009 A12 2.10309 0.00043 0.00101 0.00161 0.00260 2.10568 A13 1.93549 -0.00006 -0.00056 0.00045 -0.00017 1.93533 A14 1.89091 0.00009 0.00006 0.00109 0.00111 1.89203 A15 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95407 A16 1.84927 0.00002 -0.00016 0.00015 0.00002 1.84929 A17 1.91703 0.00008 0.00081 0.00045 0.00119 1.91822 A18 1.91386 -0.00018 -0.00013 -0.00204 -0.00219 1.91167 A19 1.95407 0.00005 -0.00006 -0.00012 -0.00001 1.95406 A20 1.89091 0.00009 0.00007 0.00108 0.00112 1.89202 A21 1.93550 -0.00006 -0.00057 0.00046 -0.00017 1.93533 A22 1.91388 -0.00018 -0.00014 -0.00205 -0.00221 1.91167 A23 1.91702 0.00008 0.00081 0.00045 0.00120 1.91822 A24 1.84926 0.00002 -0.00016 0.00016 0.00003 1.84929 D1 -0.03662 0.00003 0.00264 -0.00155 0.00108 -0.03555 D2 -3.10068 -0.00001 0.00143 -0.00613 -0.00470 -3.10537 D3 3.08179 0.00006 0.00046 0.00392 0.00438 3.08617 D4 0.01773 0.00002 -0.00075 -0.00066 -0.00139 0.01634 D5 -0.23480 -0.00002 -0.00365 0.00213 -0.00154 -0.23634 D6 2.92962 -0.00006 -0.00157 -0.00332 -0.00489 2.92473 D7 2.92957 -0.00006 -0.00156 -0.00328 -0.00485 2.92473 D8 -0.18919 -0.00010 0.00053 -0.00873 -0.00819 -0.19739 D9 2.67025 0.00004 -0.00036 0.00156 0.00123 2.67148 D10 -1.59037 0.00008 -0.00081 0.00264 0.00181 -1.58856 D11 0.52235 -0.00006 -0.00094 0.00074 -0.00019 0.52216 D12 -0.54757 0.00012 0.00093 0.00615 0.00711 -0.54046 D13 1.47500 0.00017 0.00048 0.00723 0.00770 1.48269 D14 -2.69547 0.00003 0.00035 0.00533 0.00570 -2.68978 D15 -0.03664 0.00003 0.00261 -0.00150 0.00110 -0.03553 D16 3.08173 0.00006 0.00045 0.00401 0.00445 3.08618 D17 -3.10072 -0.00001 0.00146 -0.00614 -0.00467 -3.10539 D18 0.01764 0.00002 -0.00070 -0.00063 -0.00132 0.01632 D19 0.52236 -0.00006 -0.00091 0.00069 -0.00021 0.52215 D20 -1.59037 0.00008 -0.00078 0.00260 0.00180 -1.58857 D21 2.67027 0.00004 -0.00034 0.00152 0.00121 2.67148 D22 -2.69543 0.00003 0.00032 0.00534 0.00568 -2.68976 D23 1.47502 0.00017 0.00045 0.00725 0.00769 1.48271 D24 -0.54753 0.00012 0.00090 0.00618 0.00710 -0.54043 D25 -0.73134 0.00003 -0.00023 0.00001 -0.00025 -0.73159 D26 1.36805 0.00005 -0.00024 -0.00010 -0.00034 1.36771 D27 -2.88966 0.00002 -0.00005 -0.00082 -0.00089 -2.89055 D28 -2.88966 0.00002 -0.00006 -0.00081 -0.00089 -2.89054 D29 -0.79026 0.00004 -0.00007 -0.00092 -0.00098 -0.79125 D30 1.23521 0.00000 0.00013 -0.00164 -0.00153 1.23368 D31 1.36805 0.00005 -0.00025 -0.00008 -0.00033 1.36772 D32 -2.81574 0.00007 -0.00026 -0.00019 -0.00043 -2.81617 D33 -0.79027 0.00004 -0.00006 -0.00092 -0.00098 -0.79125 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007216 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-7.172536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252233 -0.724537 -0.116971 2 6 0 0.105238 -1.423626 -0.092151 3 6 0 0.106412 1.423534 0.092185 4 6 0 1.252827 0.723494 0.117058 5 1 0 2.202355 -1.224074 -0.292937 6 1 0 2.203354 1.222243 0.293068 7 6 0 -1.204270 -0.736213 0.223621 8 1 0 -2.045298 -1.266225 -0.238537 9 1 0 -1.372778 -0.791055 1.312711 10 6 0 -1.203653 0.737205 -0.223633 11 1 0 -1.372070 0.792190 -1.312731 12 1 0 -2.044265 1.267909 0.238488 13 1 0 0.110845 2.502338 0.232494 14 1 0 0.108783 -2.502435 -0.232438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343480 0.000000 3 C 2.443534 2.853120 0.000000 4 C 1.466821 2.443532 1.343481 0.000000 5 H 1.087765 2.116136 3.398694 2.205157 0.000000 6 H 2.205157 3.398692 2.116137 1.087765 2.515526 7 C 2.480029 1.512303 2.529756 2.859969 3.479933 8 H 3.343937 2.161252 3.460352 3.868211 4.248210 9 H 2.989832 2.135021 2.929520 3.258411 3.942992 10 C 2.859973 2.529757 1.512303 2.480031 3.930942 11 H 3.258415 2.929521 2.135016 2.989833 4.228689 12 H 3.868215 3.460353 2.161258 3.343941 4.952390 13 H 3.440583 3.939367 1.087899 2.117010 4.305419 14 H 2.117010 1.087899 3.939368 3.440582 2.453754 6 7 8 9 10 6 H 0.000000 7 C 3.930938 0.000000 8 H 4.952385 1.096280 0.000000 9 H 4.228683 1.103413 1.756258 0.000000 10 C 3.479934 1.539804 2.173090 2.173599 0.000000 11 H 3.942993 2.173602 2.417478 3.065878 1.103413 12 H 4.248214 2.173089 2.578641 2.417474 1.096280 13 H 2.453753 3.495399 4.367252 3.770204 2.247588 14 H 4.305417 2.247586 2.483610 2.740681 3.495402 11 12 13 14 11 H 0.000000 12 H 1.756256 0.000000 13 H 2.740687 2.483616 0.000000 14 H 3.770214 4.367251 5.026323 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 -1.260662 0.726101 -0.102900 2 6 0 -0.113988 1.425099 -0.064444 3 6 0 -0.113861 -1.425109 0.064438 4 6 0 -1.260596 -0.726211 0.102900 5 1 0 -2.211008 1.228533 -0.269136 6 1 0 -2.210898 -1.228727 0.269141 7 6 0 1.195829 0.732269 0.237925 8 1 0 2.036623 1.271562 -0.213804 9 1 0 1.364290 0.765979 1.327881 10 6 0 1.195896 -0.732164 -0.237923 11 1 0 1.364360 -0.765862 -1.327880 12 1 0 2.036742 -1.271378 0.213805 13 1 0 -0.117802 -2.506442 0.183722 14 1 0 -0.118024 2.506433 -0.183706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546027 5.0394672 2.6722244 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 218.5393880208 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Cyclohexadiene\hnt14_cyclohexadieneB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000000 0.000007 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 5857 IAlg= 4 N= 106 NDim= 106 NE2= 7444886 trying DSYEV. SCF Done: E(RB3LYP) = -233.418910104 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162847 -0.000291337 -0.000134258 2 6 0.000189952 0.000104675 0.000035806 3 6 0.000190580 -0.000105255 -0.000032863 4 6 -0.000163167 0.000292309 0.000133569 5 1 0.000052605 0.000111377 -0.000008873 6 1 0.000052383 -0.000111424 0.000008852 7 6 0.000103575 0.000004167 -0.000040408 8 1 -0.000019094 -0.000077056 -0.000017566 9 1 -0.000015128 -0.000014943 0.000133049 10 6 0.000103827 -0.000004289 0.000038743 11 1 -0.000015500 0.000014344 -0.000132956 12 1 -0.000018434 0.000077524 0.000017895 13 1 -0.000149421 -0.000003548 -0.000011895 14 1 -0.000149331 0.000003456 0.000010905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292309 RMS 0.000109736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151899 RMS 0.000064258 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.17D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.3479D+00 7.2046D-02 Trust test= 1.63D+00 RLast= 2.40D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01331 0.01633 0.01980 Eigenvalues --- 0.02218 0.02344 0.03810 0.04206 0.05462 Eigenvalues --- 0.06007 0.09206 0.09329 0.09682 0.12029 Eigenvalues --- 0.12741 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20954 0.21999 0.28078 0.30973 0.31625 Eigenvalues --- 0.32387 0.32408 0.32888 0.33346 0.35137 Eigenvalues --- 0.35139 0.35181 0.35216 0.37283 0.53660 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.25901473D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13446 0.01966 -0.33193 0.17781 Iteration 1 RMS(Cart)= 0.00223938 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R2 2.77189 0.00014 0.00016 0.00036 0.00050 2.77239 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R5 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R6 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R7 2.85784 -0.00008 -0.00055 0.00030 -0.00024 2.85760 R8 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R9 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R10 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R11 2.08515 0.00013 0.00077 -0.00022 0.00054 2.08569 R12 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R13 2.08515 0.00013 0.00076 -0.00022 0.00054 2.08569 R14 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A2 2.10568 0.00013 0.00085 0.00041 0.00126 2.10695 A3 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A4 2.10203 0.00000 -0.00040 0.00000 -0.00036 2.10166 A5 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A6 2.07202 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A7 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A8 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A9 2.07202 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A10 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A11 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A12 2.10568 0.00013 0.00086 0.00041 0.00126 2.10694 A13 1.93533 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A14 1.89203 0.00001 0.00016 0.00028 0.00043 1.89246 A15 1.95407 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A16 1.84929 -0.00001 0.00012 -0.00001 0.00012 1.84942 A17 1.91822 0.00003 0.00073 -0.00018 0.00052 1.91875 A18 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A19 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A20 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A21 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A22 1.91167 0.00001 -0.00048 0.00052 0.00003 1.91171 A23 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A24 1.84929 -0.00001 0.00013 -0.00001 0.00013 1.84942 D1 -0.03555 0.00003 0.00171 0.00004 0.00175 -0.03379 D2 -3.10537 0.00003 0.00021 -0.00001 0.00021 -3.10517 D3 3.08617 0.00000 0.00079 0.00027 0.00106 3.08723 D4 0.01634 0.00000 -0.00071 0.00022 -0.00049 0.01586 D5 -0.23634 -0.00007 -0.00319 -0.00062 -0.00382 -0.24017 D6 2.92473 -0.00004 -0.00233 -0.00084 -0.00317 2.92156 D7 2.92473 -0.00004 -0.00232 -0.00085 -0.00317 2.92156 D8 -0.19739 -0.00001 -0.00146 -0.00106 -0.00252 -0.19990 D9 2.67148 0.00002 0.00143 0.00036 0.00180 2.67329 D10 -1.58856 -0.00001 0.00161 0.00039 0.00200 -1.58656 D11 0.52216 0.00001 0.00088 0.00101 0.00190 0.52406 D12 -0.54046 0.00003 0.00298 0.00043 0.00341 -0.53704 D13 1.48269 0.00000 0.00316 0.00046 0.00361 1.48630 D14 -2.68978 0.00002 0.00243 0.00107 0.00351 -2.68627 D15 -0.03553 0.00003 0.00170 0.00005 0.00174 -0.03380 D16 3.08618 0.00000 0.00079 0.00026 0.00105 3.08723 D17 -3.10539 0.00003 0.00023 -0.00001 0.00023 -3.10517 D18 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D19 0.52215 0.00001 0.00090 0.00101 0.00191 0.52406 D20 -1.58857 -0.00001 0.00163 0.00039 0.00201 -1.58655 D21 2.67148 0.00002 0.00144 0.00036 0.00182 2.67329 D22 -2.68976 0.00002 0.00241 0.00107 0.00349 -2.68627 D23 1.48271 0.00000 0.00314 0.00045 0.00359 1.48630 D24 -0.54043 0.00003 0.00296 0.00042 0.00339 -0.53704 D25 -0.73159 -0.00005 -0.00231 -0.00139 -0.00371 -0.73530 D26 1.36771 -0.00003 -0.00267 -0.00091 -0.00358 1.36413 D27 -2.89055 -0.00001 -0.00237 -0.00073 -0.00311 -2.89366 D28 -2.89054 -0.00001 -0.00238 -0.00073 -0.00311 -2.89366 D29 -0.79125 0.00001 -0.00274 -0.00025 -0.00299 -0.79423 D30 1.23368 0.00003 -0.00244 -0.00007 -0.00251 1.23116 D31 1.36772 -0.00003 -0.00267 -0.00091 -0.00359 1.36413 D32 -2.81617 -0.00001 -0.00304 -0.00044 -0.00346 -2.81963 D33 -0.79125 0.00001 -0.00273 -0.00025 -0.00298 -0.79423 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006479 0.001800 NO RMS Displacement 0.002240 0.001200 NO Predicted change in Energy=-1.710952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251884 -0.724461 -0.118250 2 6 0 0.105045 -1.423526 -0.092398 3 6 0 0.106219 1.423433 0.092442 4 6 0 1.252478 0.723420 0.118339 5 1 0 2.202380 -1.222581 -0.296166 6 1 0 2.203378 1.220753 0.296296 7 6 0 -1.203788 -0.735799 0.224890 8 1 0 -2.045476 -1.266832 -0.235109 9 1 0 -1.370562 -0.788724 1.314634 10 6 0 -1.203169 0.736789 -0.224902 11 1 0 -1.369852 0.789850 -1.314653 12 1 0 -2.044438 1.268518 0.235061 13 1 0 0.108838 2.502031 0.234224 14 1 0 0.106777 -2.502126 -0.234180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343354 0.000000 3 C 2.443438 2.852953 0.000000 4 C 1.467083 2.443437 1.343354 0.000000 5 H 1.087759 2.116769 3.397984 2.204778 0.000000 6 H 2.204778 3.397984 2.116769 1.087759 2.514139 7 C 2.479556 1.512178 2.529020 2.859006 3.480004 8 H 3.343712 2.160940 3.460434 3.868143 4.248525 9 H 2.989064 2.135446 2.927161 3.255462 3.943199 10 C 2.859005 2.529020 1.512178 2.479555 3.929627 11 H 3.255460 2.927159 2.135446 2.989063 4.224694 12 H 3.868143 3.460435 2.160940 3.343712 4.952094 13 H 3.441081 3.939123 1.087880 2.117735 4.305458 14 H 2.117735 1.087880 3.939123 3.441082 2.456141 6 7 8 9 10 6 H 0.000000 7 C 3.929627 0.000000 8 H 4.952094 1.096373 0.000000 9 H 4.224695 1.103701 1.756644 0.000000 10 C 3.480004 1.539750 2.173496 2.173794 0.000000 11 H 3.943198 2.173793 2.419054 3.066764 1.103701 12 H 4.248525 2.173496 2.578577 2.419056 1.096373 13 H 2.456140 3.493797 4.366425 3.766294 2.246828 14 H 4.305458 2.246827 2.481561 2.741733 3.493796 11 12 13 14 11 H 0.000000 12 H 1.756645 0.000000 13 H 2.741735 2.481562 0.000000 14 H 3.766292 4.366425 5.026031 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 -1.260288 0.726147 -0.103955 2 6 0 -0.113735 1.425029 -0.064251 3 6 0 -0.113754 -1.425028 0.064252 4 6 0 -1.260298 -0.726130 0.103954 5 1 0 -2.210983 1.227302 -0.272013 6 1 0 -2.210999 -1.227271 0.272014 7 6 0 1.195371 0.731695 0.239413 8 1 0 2.036854 1.272062 -0.209970 9 1 0 1.362101 0.763126 1.329995 10 6 0 1.195361 -0.731711 -0.239413 11 1 0 1.362089 -0.763142 -1.329995 12 1 0 2.036836 -1.272090 0.209968 13 1 0 -0.115937 -2.506220 0.184676 14 1 0 -0.115902 2.506221 -0.184674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548314 5.0408599 2.6736299 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 218.5574989194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Cyclohexadiene\hnt14_cyclohexadieneB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000133 0.000000 0.000026 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030205 -0.000091717 -0.000009943 2 6 0.000053588 -0.000003770 -0.000023715 3 6 0.000053579 0.000003574 0.000023554 4 6 -0.000029960 0.000091715 0.000010111 5 1 0.000004123 0.000007486 -0.000002128 6 1 0.000004126 -0.000007492 0.000002056 7 6 -0.000044836 0.000044029 0.000053262 8 1 0.000007003 -0.000006425 0.000005940 9 1 0.000010271 0.000001116 -0.000033931 10 6 -0.000044919 -0.000043955 -0.000053155 11 1 0.000010274 -0.000001007 0.000033873 12 1 0.000006992 0.000006389 -0.000005947 13 1 -0.000000065 0.000007575 -0.000005822 14 1 0.000000028 -0.000007518 0.000005845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091717 RMS 0.000031766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070451 RMS 0.000013991 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.70D-06 DEPred=-1.71D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3479D+00 4.7917D-02 Trust test= 9.96D-01 RLast= 1.60D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01336 0.01634 0.01976 Eigenvalues --- 0.02233 0.02345 0.03814 0.04226 0.05462 Eigenvalues --- 0.05998 0.09007 0.09324 0.09582 0.12024 Eigenvalues --- 0.12258 0.15958 0.15988 0.15998 0.20508 Eigenvalues --- 0.20940 0.21999 0.28061 0.30971 0.31657 Eigenvalues --- 0.32387 0.32888 0.32974 0.33240 0.35137 Eigenvalues --- 0.35138 0.35181 0.35218 0.38141 0.53655 Eigenvalues --- 0.55705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66365314D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25305 -0.28456 0.01643 0.05031 -0.03523 Iteration 1 RMS(Cart)= 0.00076874 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R2 2.77239 0.00007 0.00003 0.00019 0.00022 2.77261 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R5 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R6 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R12 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A3 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A4 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A5 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A6 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A11 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A12 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A13 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A14 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A15 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A16 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D2 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D3 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D4 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D5 -0.24017 0.00000 -0.00067 0.00004 -0.00062 -0.24079 D6 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D7 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D8 -0.19990 0.00000 -0.00061 -0.00007 -0.00067 -0.20058 D9 2.67329 0.00001 0.00082 0.00023 0.00105 2.67433 D10 -1.58656 0.00000 0.00100 0.00020 0.00120 -1.58536 D11 0.52406 0.00000 0.00096 0.00007 0.00103 0.52509 D12 -0.53704 0.00000 0.00088 0.00008 0.00096 -0.53608 D13 1.48630 0.00000 0.00106 0.00005 0.00111 1.48741 D14 -2.68627 0.00000 0.00102 -0.00007 0.00095 -2.68532 D15 -0.03380 0.00000 0.00008 -0.00005 0.00004 -0.03376 D16 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D17 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D18 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D19 0.52406 0.00000 0.00096 0.00007 0.00103 0.52509 D20 -1.58655 0.00000 0.00100 0.00019 0.00119 -1.58536 D21 2.67329 0.00001 0.00083 0.00022 0.00104 2.67434 D22 -2.68627 0.00000 0.00102 -0.00007 0.00095 -2.68532 D23 1.48630 0.00000 0.00106 0.00005 0.00111 1.48741 D24 -0.53704 0.00000 0.00088 0.00008 0.00096 -0.53608 D25 -0.73530 -0.00001 -0.00142 -0.00011 -0.00153 -0.73682 D26 1.36413 -0.00001 -0.00147 -0.00019 -0.00166 1.36247 D27 -2.89366 0.00000 -0.00129 -0.00017 -0.00146 -2.89512 D28 -2.89366 0.00000 -0.00130 -0.00017 -0.00146 -2.89512 D29 -0.79423 0.00000 -0.00134 -0.00025 -0.00159 -0.79583 D30 1.23116 0.00000 -0.00117 -0.00023 -0.00139 1.22977 D31 1.36413 -0.00001 -0.00147 -0.00019 -0.00166 1.36247 D32 -2.81963 0.00000 -0.00152 -0.00027 -0.00180 -2.82142 D33 -0.79423 0.00000 -0.00134 -0.00025 -0.00159 -0.79583 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002574 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-5.078437D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251733 -0.724462 -0.118604 2 6 0 0.104912 -1.423523 -0.092720 3 6 0 0.106086 1.423430 0.092762 4 6 0 1.252327 0.723421 0.118694 5 1 0 2.202231 -1.222384 -0.297067 6 1 0 2.203229 1.220556 0.297198 7 6 0 -1.203740 -0.735629 0.225304 8 1 0 -2.045793 -1.266899 -0.233747 9 1 0 -1.369585 -0.787855 1.315170 10 6 0 -1.203121 0.736619 -0.225316 11 1 0 -1.368877 0.788981 -1.315189 12 1 0 -2.044754 1.268586 0.233699 13 1 0 0.108563 2.501985 0.234930 14 1 0 0.106503 -2.502080 -0.234886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 2.852989 0.000000 4 C 1.467200 2.443486 1.343337 0.000000 5 H 1.087760 2.116828 3.397959 2.204843 0.000000 6 H 2.204843 3.397959 2.116828 1.087760 2.514182 7 C 2.479465 1.512252 2.528784 2.858751 3.480006 8 H 3.343826 2.161007 3.460500 3.868227 4.248729 9 H 2.988484 2.135502 2.926033 3.254218 3.942841 10 C 2.858751 2.528784 1.512252 2.479464 3.929283 11 H 3.254216 2.926032 2.135502 2.988483 4.223148 12 H 3.868228 3.460501 2.161007 3.343826 4.952124 13 H 3.441190 3.939160 1.087887 2.117781 4.305507 14 H 2.117781 1.087887 3.939160 3.441189 2.456331 6 7 8 9 10 6 H 0.000000 7 C 3.929283 0.000000 8 H 4.952123 1.096371 0.000000 9 H 4.223148 1.103649 1.756669 0.000000 10 C 3.480006 1.539666 2.173534 2.173667 0.000000 11 H 3.942841 2.173667 2.419582 3.066791 1.103649 12 H 4.248729 2.173535 2.578215 2.419584 1.096371 13 H 2.456331 3.493476 4.366394 3.764956 2.246967 14 H 4.305507 2.246967 2.481542 2.742276 3.493476 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.742276 2.481542 0.000000 14 H 3.764955 4.366394 5.026072 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 -1.260196 0.726165 -0.104181 2 6 0 -0.113665 1.425044 -0.064320 3 6 0 -0.113665 -1.425044 0.064320 4 6 0 -1.260196 -0.726165 0.104181 5 1 0 -2.210896 1.227156 -0.272702 6 1 0 -2.210896 -1.227156 0.272703 7 6 0 1.195265 0.731482 0.239953 8 1 0 2.037108 1.272154 -0.208382 9 1 0 1.361065 0.762021 1.330649 10 6 0 1.195265 -0.731482 -0.239953 11 1 0 1.361065 -0.762020 -1.330649 12 1 0 2.037108 -1.272154 0.208381 13 1 0 -0.115699 -2.506222 0.184939 14 1 0 -0.115699 2.506222 -0.184938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547709 5.0411542 2.6739977 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 218.5609200296 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Cyclohexadiene\hnt14_cyclohexadieneB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 -0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007810 -0.000016589 -0.000000916 2 6 0.000016638 -0.000000134 0.000000784 3 6 0.000016670 0.000000058 -0.000000706 4 6 -0.000007792 0.000016621 0.000000979 5 1 0.000001269 0.000001983 0.000001775 6 1 0.000001268 -0.000001968 -0.000001829 7 6 -0.000018414 0.000010629 0.000007294 8 1 0.000005572 0.000000657 0.000001040 9 1 0.000001368 -0.000002031 -0.000004253 10 6 -0.000018394 -0.000010641 -0.000007334 11 1 0.000001324 0.000002071 0.000004221 12 1 0.000005602 -0.000000679 -0.000001044 13 1 0.000001349 -0.000000223 -0.000003149 14 1 0.000001348 0.000000245 0.000003137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018414 RMS 0.000007553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012460 RMS 0.000003239 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.51D-08 DEPred=-5.08D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.16D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01334 0.01634 0.01963 Eigenvalues --- 0.02263 0.02345 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08894 0.09322 0.09407 0.12022 Eigenvalues --- 0.12065 0.15939 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28045 0.30970 0.31362 Eigenvalues --- 0.32330 0.32388 0.32888 0.33387 0.35032 Eigenvalues --- 0.35138 0.35158 0.35181 0.35459 0.53654 Eigenvalues --- 0.54556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07517 -0.08767 0.00887 -0.00356 0.00719 Iteration 1 RMS(Cart)= 0.00021019 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R2 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R5 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R6 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A3 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A4 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A5 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A6 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A11 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A12 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A13 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D2 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D3 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D4 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D5 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D6 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D7 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D8 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D9 2.67433 0.00000 -0.00025 -0.00002 -0.00028 2.67406 D10 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58571 D11 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D12 -0.53608 0.00000 -0.00030 0.00002 -0.00027 -0.53635 D13 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D14 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D15 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D16 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D17 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D18 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D19 0.52509 0.00000 -0.00025 -0.00002 -0.00026 0.52483 D20 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D21 2.67434 0.00000 -0.00025 -0.00002 -0.00028 2.67406 D22 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D23 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D24 -0.53608 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D25 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D26 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D27 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D28 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D29 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D30 1.22977 0.00000 0.00041 0.00006 0.00046 1.23023 D31 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D32 -2.82142 0.00000 0.00049 -0.00003 0.00046 -2.82096 D33 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.722254D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0878 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0964 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1036 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5397 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7261 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.5486 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.405 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.8079 -DE/DX = 0.0 ! ! A6 A(7,2,14) 118.6676 -DE/DX = 0.0 ! ! A7 A(4,3,10) 120.405 -DE/DX = 0.0 ! ! A8 A(4,3,13) 120.8079 -DE/DX = 0.0 ! ! A9 A(10,3,13) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7151 -DE/DX = 0.0 ! ! A11 A(1,4,6) 118.5486 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.7261 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.8645 -DE/DX = 0.0 ! ! A14 A(2,7,9) 108.4323 -DE/DX = 0.0 ! ! A15 A(2,7,10) 111.9048 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9696 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.9451 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.5317 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.9048 -DE/DX = 0.0 ! ! A20 A(3,10,11) 108.4323 -DE/DX = 0.0 ! ! A21 A(3,10,12) 110.8645 -DE/DX = 0.0 ! ! A22 A(7,10,11) 109.5317 -DE/DX = 0.0 ! ! A23 A(7,10,12) 109.9451 -DE/DX = 0.0 ! ! A24 A(11,10,12) 105.9697 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -1.9341 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -177.9059 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 176.8887 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) 0.9169 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -13.7962 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 167.3557 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 167.3558 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -11.4923 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 153.2281 -DE/DX = 0.0 ! ! D10 D(1,2,7,9) -90.8345 -DE/DX = 0.0 ! ! D11 D(1,2,7,10) 30.0855 -DE/DX = 0.0 ! ! D12 D(14,2,7,8) -30.715 -DE/DX = 0.0 ! ! D13 D(14,2,7,9) 85.2225 -DE/DX = 0.0 ! ! D14 D(14,2,7,10) -153.8575 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) -1.9341 -DE/DX = 0.0 ! ! D16 D(10,3,4,6) 176.8888 -DE/DX = 0.0 ! ! D17 D(13,3,4,1) -177.906 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 0.917 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 30.0855 -DE/DX = 0.0 ! ! D20 D(4,3,10,11) -90.8344 -DE/DX = 0.0 ! ! D21 D(4,3,10,12) 153.2281 -DE/DX = 0.0 ! ! D22 D(13,3,10,7) -153.8575 -DE/DX = 0.0 ! ! D23 D(13,3,10,11) 85.2226 -DE/DX = 0.0 ! ! D24 D(13,3,10,12) -30.7148 -DE/DX = 0.0 ! ! D25 D(2,7,10,3) -42.2168 -DE/DX = 0.0 ! ! D26 D(2,7,10,11) 78.0638 -DE/DX = 0.0 ! ! D27 D(2,7,10,12) -165.878 -DE/DX = 0.0 ! ! D28 D(8,7,10,3) -165.878 -DE/DX = 0.0 ! ! D29 D(8,7,10,11) -45.5975 -DE/DX = 0.0 ! ! D30 D(8,7,10,12) 70.4607 -DE/DX = 0.0 ! ! D31 D(9,7,10,3) 78.0638 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -161.6557 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -45.5975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251733 -0.724462 -0.118604 2 6 0 0.104912 -1.423523 -0.092720 3 6 0 0.106086 1.423430 0.092762 4 6 0 1.252327 0.723421 0.118694 5 1 0 2.202231 -1.222384 -0.297067 6 1 0 2.203229 1.220556 0.297198 7 6 0 -1.203740 -0.735629 0.225304 8 1 0 -2.045793 -1.266899 -0.233747 9 1 0 -1.369585 -0.787855 1.315170 10 6 0 -1.203121 0.736619 -0.225316 11 1 0 -1.368877 0.788981 -1.315189 12 1 0 -2.044754 1.268586 0.233699 13 1 0 0.108563 2.501985 0.234930 14 1 0 0.106503 -2.502080 -0.234886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 2.852989 0.000000 4 C 1.467200 2.443486 1.343337 0.000000 5 H 1.087760 2.116828 3.397959 2.204843 0.000000 6 H 2.204843 3.397959 2.116828 1.087760 2.514182 7 C 2.479465 1.512252 2.528784 2.858751 3.480006 8 H 3.343826 2.161007 3.460500 3.868227 4.248729 9 H 2.988484 2.135502 2.926033 3.254218 3.942841 10 C 2.858751 2.528784 1.512252 2.479464 3.929283 11 H 3.254216 2.926032 2.135502 2.988483 4.223148 12 H 3.868228 3.460501 2.161007 3.343826 4.952124 13 H 3.441190 3.939160 1.087887 2.117781 4.305507 14 H 2.117781 1.087887 3.939160 3.441189 2.456331 6 7 8 9 10 6 H 0.000000 7 C 3.929283 0.000000 8 H 4.952123 1.096371 0.000000 9 H 4.223148 1.103649 1.756669 0.000000 10 C 3.480006 1.539666 2.173534 2.173667 0.000000 11 H 3.942841 2.173667 2.419582 3.066791 1.103649 12 H 4.248729 2.173535 2.578215 2.419584 1.096371 13 H 2.456331 3.493476 4.366394 3.764956 2.246967 14 H 4.305507 2.246967 2.481542 2.742276 3.493476 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.742276 2.481542 0.000000 14 H 3.764955 4.366394 5.026072 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 -1.260196 0.726165 -0.104181 2 6 0 -0.113665 1.425044 -0.064320 3 6 0 -0.113665 -1.425044 0.064320 4 6 0 -1.260196 -0.726165 0.104181 5 1 0 -2.210896 1.227156 -0.272702 6 1 0 -2.210896 -1.227156 0.272703 7 6 0 1.195265 0.731482 0.239953 8 1 0 2.037108 1.272154 -0.208382 9 1 0 1.361065 0.762021 1.330649 10 6 0 1.195265 -0.731482 -0.239953 11 1 0 1.361065 -0.762020 -1.330649 12 1 0 2.037108 -1.272154 0.208381 13 1 0 -0.115699 -2.506222 0.184939 14 1 0 -0.115699 2.506222 -0.184938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547709 5.0411542 2.6739977 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11385 -0.10138 0.69263 2 2S -0.00011 -0.00020 0.00517 -0.00469 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 -0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00202 -0.00130 8 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00018 -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 0.02271 -0.02480 0.69306 -0.69341 -0.11409 17 2S 0.00084 -0.00113 0.03447 -0.03450 -0.00615 18 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 19 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 20 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 21 3S 0.00313 -0.00423 -0.01050 0.01071 0.00523 22 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 23 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 24 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 25 4XX -0.00050 0.00047 -0.00639 0.00646 0.00087 26 4YY -0.00030 0.00034 -0.00647 0.00647 0.00094 27 4ZZ -0.00041 0.00031 -0.00665 0.00664 0.00096 28 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 29 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 30 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 31 3 C 1S 0.02271 0.02480 0.69158 0.69488 -0.11409 32 2S 0.00084 0.00113 0.03440 0.03457 -0.00615 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 35 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 36 3S 0.00313 0.00423 -0.01048 -0.01074 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 -0.00637 -0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00645 -0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00664 -0.00666 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 0.00112 0.00184 0.11363 0.10163 0.69261 47 2S -0.00011 0.00020 0.00516 0.00471 0.03442 48 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 49 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 50 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 51 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 52 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 53 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 54 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 55 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 57 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 58 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 59 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 60 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 61 5 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 62 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 63 6 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 64 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 65 7 C 1S 0.70175 -0.70183 -0.02283 0.02491 0.00257 66 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 67 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 68 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 69 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 70 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 71 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 72 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 73 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 74 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 75 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 76 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 77 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 78 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 79 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 80 8 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 81 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 82 9 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 83 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 84 10 C 1S 0.70172 0.70185 -0.02277 -0.02496 0.00257 85 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 86 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 87 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 88 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 89 3S -0.01091 -0.01836 0.00280 0.00303 -0.00067 90 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 91 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 92 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 93 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 94 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 95 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 96 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 97 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 98 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 99 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 103 13 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 104 2S 0.00037 0.00020 0.00095 0.00110 0.00008 105 14 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 106 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69475 -0.09472 0.10589 -0.07315 0.07804 2 2S -0.03505 0.18077 -0.20690 0.14545 -0.15889 3 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 4 2PY 0.00030 -0.02014 0.03760 0.08558 -0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 6 3S 0.01718 0.11809 -0.15158 0.09249 -0.11541 7 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 8 3PY -0.00300 -0.00393 0.00713 0.02163 -0.03018 9 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 10 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 11 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 12 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 13 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 14 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 15 4YZ 0.00008 -0.00181 0.00267 0.00033 -0.00010 16 2 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 17 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 18 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 19 2PY -0.00014 -0.05461 0.01063 -0.02039 0.00572 20 2PZ -0.00001 0.00629 0.01061 0.00578 0.03167 21 3S -0.00799 0.11312 -0.02380 0.19779 -0.04087 22 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 23 3PY 0.00296 -0.00356 0.00227 0.00034 0.00748 24 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 25 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 26 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 27 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 28 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 29 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 30 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00182 31 3 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 32 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 33 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 34 2PY -0.00014 0.05461 -0.01063 -0.02039 0.00572 35 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 36 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 37 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 38 3PY 0.00296 0.00356 -0.00227 0.00034 0.00748 39 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 40 4XX 0.00065 0.00303 0.00194 -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 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0.00000 -0.00016 0.00002 0.00000 0.00005 97 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 98 4YZ -0.00001 0.00000 0.00000 -0.00002 0.00000 99 11 H 1S 0.00005 0.00000 0.00000 0.00007 -0.00002 100 2S 0.00091 0.00001 -0.00002 0.00021 -0.00118 101 12 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 102 2S -0.00022 0.00022 0.00000 -0.00001 -0.00005 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00003 0.00000 0.00000 -0.00001 106 2S 0.00010 0.00006 0.00000 -0.00001 -0.00064 81 82 83 84 85 81 2S 0.15703 82 9 H 1S -0.00741 0.21337 83 2S -0.02222 0.11382 0.16548 84 10 C 1S 0.00013 0.00000 0.00013 2.05057 85 2S -0.00208 -0.00014 -0.00241 -0.01171 0.30585 86 2PX -0.00110 0.00000 -0.00002 0.00000 0.00000 87 2PY -0.00629 -0.00018 -0.00264 0.00000 0.00000 88 2PZ 0.00001 -0.00031 -0.00530 0.00000 0.00000 89 3S -0.00715 -0.00169 -0.00623 -0.03405 0.22795 90 3PX -0.00133 -0.00020 -0.00042 0.00000 0.00000 91 3PY -0.00987 -0.00177 -0.00496 0.00000 0.00000 92 3PZ 0.00000 -0.00201 -0.00932 0.00000 0.00000 93 4XX 0.00027 0.00000 -0.00018 -0.00134 -0.00191 94 4YY 0.00018 -0.00001 -0.00045 -0.00123 -0.00378 95 4ZZ -0.00022 0.00005 0.00091 -0.00141 -0.00045 96 4XY 0.00022 0.00000 0.00001 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 98 4YZ -0.00001 0.00007 0.00021 0.00000 0.00000 99 11 H 1S -0.00090 0.00000 0.00047 -0.00159 0.02636 100 2S -0.00487 0.00047 0.00576 -0.00043 0.00858 101 12 H 1S -0.00005 -0.00002 -0.00118 -0.00170 0.02778 102 2S 0.00002 -0.00090 -0.00487 -0.00067 0.01076 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 104 2S -0.00014 0.00000 0.00003 0.00015 -0.00233 105 14 H 1S -0.00067 0.00000 0.00021 0.00000 0.00000 106 2S -0.00284 0.00020 0.00213 0.00000 0.00007 86 87 88 89 90 86 2PX 0.39556 87 2PY 0.00000 0.38813 88 2PZ 0.00000 0.00000 0.40177 89 3S 0.00000 0.00000 0.00000 0.28464 90 3PX 0.10393 0.00000 0.00000 0.00000 0.09149 91 3PY 0.00000 0.09597 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10449 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00046 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00295 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00195 0.00003 0.09365 0.03058 0.00176 100 2S 0.00112 0.00002 0.06135 0.00317 0.00127 101 12 H 1S 0.05708 0.02347 0.01731 0.03186 0.03594 102 2S 0.03650 0.01576 0.01169 0.00795 0.03430 103 13 H 1S -0.00019 -0.00032 -0.00002 -0.00333 -0.00221 104 2S -0.00340 -0.00552 -0.00041 -0.01237 -0.00807 105 14 H 1S 0.00000 0.00000 0.00000 0.00005 -0.00001 106 2S 0.00003 0.00031 0.00000 0.00073 0.00001 91 92 93 94 95 91 3PY 0.07637 92 3PZ 0.00000 0.08499 93 4XX 0.00000 0.00000 0.00125 94 4YY 0.00000 0.00000 -0.00002 0.00120 95 4ZZ 0.00000 0.00000 -0.00020 -0.00020 0.00192 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 100 2S 0.00006 0.06228 -0.00265 -0.00250 0.00708 101 12 H 1S 0.01430 0.00988 0.00210 -0.00046 -0.00071 102 2S 0.01458 0.01045 0.00285 -0.00039 -0.00171 103 13 H 1S -0.00256 -0.00023 -0.00001 0.00004 0.00000 104 2S -0.01008 -0.00084 -0.00044 0.00054 0.00010 105 14 H 1S 0.00018 0.00000 0.00000 0.00000 0.00000 106 2S 0.00241 0.00001 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00130 97 4XZ 0.00000 0.00072 98 4YZ 0.00000 0.00000 0.00058 99 11 H 1S 0.00000 0.00037 0.00002 0.21337 100 2S 0.00000 0.00012 0.00001 0.11382 0.16548 101 12 H 1S 0.00263 0.00158 0.00071 -0.00046 -0.00766 102 2S 0.00056 0.00035 0.00015 -0.00741 -0.02222 103 13 H 1S 0.00003 0.00000 0.00000 0.00000 0.00021 104 2S 0.00006 0.00000 -0.00001 0.00020 0.00213 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00003 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11367 0.15703 103 13 H 1S -0.00001 -0.00067 0.21637 104 2S -0.00064 -0.00284 0.11352 0.15729 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.21637 106 2S 0.00000 -0.00014 0.00000 0.00001 0.11352 106 106 2S 0.15729 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74277 19 2PY 0.73833 20 2PZ 0.56638 21 3S 0.53291 22 3PX 0.18346 23 3PY 0.23508 24 3PZ 0.41582 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00646 30 4YZ 0.00195 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53343 64 2S 0.34384 65 7 C 1S 1.99208 66 2S 0.68029 67 2PX 0.70624 68 2PY 0.69363 69 2PZ 0.71189 70 3S 0.59795 71 3PX 0.30105 72 3PY 0.25606 73 3PZ 0.33246 74 4XX 0.00163 75 4YY -0.00285 76 4ZZ 0.00724 77 4XY 0.01051 78 4XZ 0.00561 79 4YZ 0.00492 80 8 H 1S 0.53050 81 2S 0.32998 82 9 H 1S 0.52574 83 2S 0.32476 84 10 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69363 88 2PZ 0.71189 89 3S 0.59795 90 3PX 0.30105 91 3PY 0.25606 92 3PZ 0.33246 93 4XX 0.00163 94 4YY -0.00285 95 4ZZ 0.00724 96 4XY 0.01051 97 4XZ 0.00561 98 4YZ 0.00492 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.53225 104 2S 0.34174 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.032211 0.435981 0.361585 -0.047882 2 C 0.665112 4.934231 -0.039849 -0.032211 -0.050021 0.005827 3 C -0.032211 -0.039849 4.934231 0.665112 0.005827 -0.050021 4 C 0.435981 -0.032211 0.665112 4.826546 -0.047882 0.361585 5 H 0.361585 -0.050021 0.005827 -0.047882 0.614979 -0.005102 6 H -0.047882 0.005827 -0.050021 0.361585 -0.005102 0.614979 7 C -0.035436 0.371965 -0.028050 -0.027372 0.006482 -0.000093 8 H 0.003142 -0.029602 0.003799 0.000777 -0.000148 0.000009 9 H -0.007369 -0.041263 0.001472 0.003809 -0.000178 0.000007 10 C -0.027372 -0.028050 0.371965 -0.035436 -0.000093 0.006482 11 H 0.003809 0.001472 -0.041263 -0.007369 0.000007 -0.000178 12 H 0.000777 0.003799 -0.029602 0.003142 0.000009 -0.000148 13 H 0.005068 0.000278 0.361438 -0.035830 -0.000167 -0.008026 14 H -0.035830 0.361438 0.000278 0.005068 -0.008026 -0.000167 7 8 9 10 11 12 1 C -0.035436 0.003142 -0.007369 -0.027372 0.003809 0.000777 2 C 0.371965 -0.029602 -0.041263 -0.028050 0.001472 0.003799 3 C -0.028050 0.003799 0.001472 0.371965 -0.041263 -0.029602 4 C -0.027372 0.000777 0.003809 -0.035436 -0.007369 0.003142 5 H 0.006482 -0.000148 -0.000178 -0.000093 0.000007 0.000009 6 H -0.000093 0.000009 0.000007 0.006482 -0.000178 -0.000148 7 C 5.031065 0.364904 0.359874 0.372943 -0.036899 -0.032908 8 H 0.364904 0.599606 -0.037742 -0.032908 -0.006978 -0.000081 9 H 0.359874 -0.037742 0.606490 -0.036899 0.006698 -0.006978 10 C 0.372943 -0.032908 -0.036899 5.031065 0.359874 0.364904 11 H -0.036899 -0.006978 0.006698 0.359874 0.606490 -0.037742 12 H -0.032908 -0.000081 -0.006978 0.364904 -0.037742 0.599606 13 H 0.003777 -0.000140 0.000035 -0.051529 0.002542 -0.004162 14 H -0.051529 -0.004162 0.002542 0.003777 0.000035 -0.000140 13 14 1 C 0.005068 -0.035830 2 C 0.000278 0.361438 3 C 0.361438 0.000278 4 C -0.035830 0.005068 5 H -0.000167 -0.008026 6 H -0.008026 -0.000167 7 C 0.003777 -0.051529 8 H -0.000140 -0.004162 9 H 0.000035 0.002542 10 C -0.051529 0.003777 11 H 0.002542 0.000035 12 H -0.004162 -0.000140 13 H 0.600692 0.000013 14 H 0.000013 0.600692 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.123125 4 C -0.115919 5 H 0.122730 6 H 0.122729 7 C -0.298724 8 H 0.139525 9 H 0.149503 10 C -0.298724 11 H 0.149503 12 H 0.139525 13 H 0.126011 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C 0.002886 4 C 0.006810 7 C -0.009696 10 C -0.009696 Electronic spatial extent (au): = 508.2423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609200296D+02 E-N=-9.769112827218D+02 KE= 2.310703016068D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017481 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264764 25 V 0.097600 0.948799 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816895 38 V 0.482374 1.628607 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763348 42 V 0.582335 1.938946 43 V 0.586189 2.105785 44 V 0.601589 2.225638 45 V 0.608771 2.045150 46 V 0.637386 2.140980 47 V 0.643076 2.561521 48 V 0.648332 1.998514 49 V 0.661960 2.269030 50 V 0.724546 2.229230 51 V 0.734608 2.176106 52 V 0.765701 2.541464 53 V 0.833980 2.578704 54 V 0.850222 2.671696 55 V 0.851675 2.756099 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506159 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133933 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410978 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578982 2.734066 74 V 1.598497 2.740594 75 V 1.703701 2.741709 76 V 1.727590 3.076560 77 V 1.852888 3.098457 78 V 1.861001 3.120667 79 V 1.902086 3.181699 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036411 3.319203 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600058 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764996 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552067 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902445 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231130 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703016068D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C6H8|HNT14|07-Mar- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,1.2517330059,-0.724 4622015,-0.1186038738|C,0.1049118743,-1.4235229439,-0.0927195276|C,0.1 060857773,1.4234301578,0.0927620697|C,1.2523270218,0.723420686,0.11869 39819|H,2.2022310224,-1.222384463,-0.2970672769|H,2.2032291814,1.22055 6047,0.297198247|C,-1.2037399252,-0.7356289273,0.2253039972|H,-2.04579 29926,-1.2668992173,-0.2337465088|H,-1.3695847851,-0.7878551637,1.3151 704836|C,-1.2031214578,0.7366190474,-0.2253157876|H,-1.3688769056,0.78 89814936,-1.3151892819|H,-2.0447540858,1.2685861192,0.2336988913|H,0.1 085632978,2.5019851377,0.2349296965|H,0.106502971,-2.5020797719,-0.234 8861108||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.586 e-009|RMSF=7.553e-006|Dipole=-0.1485161,0.0000612,-0.0000027|Quadrupol e=1.1522436,0.8935041,-2.0457477,-0.0001152,0.0002156,0.3572141|PG=C01 [X(C6H8)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 6 minutes 26.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 17:21:47 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Cyclohexadiene\hnt14_cyclohexadieneB3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2517330059,-0.7244622015,-0.1186038738 C,0,0.1049118743,-1.4235229439,-0.0927195276 C,0,0.1060857773,1.4234301578,0.0927620697 C,0,1.2523270218,0.723420686,0.1186939819 H,0,2.2022310224,-1.222384463,-0.2970672769 H,0,2.2032291814,1.220556047,0.297198247 C,0,-1.2037399252,-0.7356289273,0.2253039972 H,0,-2.0457929926,-1.2668992173,-0.2337465088 H,0,-1.3695847851,-0.7878551637,1.3151704836 C,0,-1.2031214578,0.7366190474,-0.2253157876 H,0,-1.3688769056,0.7889814936,-1.3151892819 H,0,-2.0447540858,1.2685861192,0.2336988913 H,0,0.1085632978,2.5019851377,0.2349296965 H,0,0.106502971,-2.5020797719,-0.2348861108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7261 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.5486 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.405 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.8079 calculate D2E/DX2 analytically ! ! A6 A(7,2,14) 118.6676 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 120.405 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(10,3,13) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.7151 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 118.5486 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 120.7261 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 110.8645 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 111.9048 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9696 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(3,10,11) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(3,10,12) 110.8645 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 109.5317 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -1.9341 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -177.9059 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 176.8887 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) 0.9169 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -13.7962 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 167.3557 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 167.3558 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -11.4923 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 153.2281 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,9) -90.8345 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,10) 30.0855 calculate D2E/DX2 analytically ! ! D12 D(14,2,7,8) -30.715 calculate D2E/DX2 analytically ! ! D13 D(14,2,7,9) 85.2225 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,10) -153.8575 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) -1.9341 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,6) 176.8888 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,1) -177.906 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) 0.917 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 30.0855 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,11) -90.8344 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,12) 153.2281 calculate D2E/DX2 analytically ! ! D22 D(13,3,10,7) -153.8575 calculate D2E/DX2 analytically ! ! D23 D(13,3,10,11) 85.2226 calculate D2E/DX2 analytically ! ! D24 D(13,3,10,12) -30.7148 calculate D2E/DX2 analytically ! ! D25 D(2,7,10,3) -42.2168 calculate D2E/DX2 analytically ! ! D26 D(2,7,10,11) 78.0638 calculate D2E/DX2 analytically ! ! D27 D(2,7,10,12) -165.878 calculate D2E/DX2 analytically ! ! D28 D(8,7,10,3) -165.878 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,11) -45.5975 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,12) 70.4607 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,3) 78.0638 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -161.6557 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -45.5975 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 1.251733 -0.724462 -0.118604 2 6 0 0.104912 -1.423523 -0.092720 3 6 0 0.106086 1.423430 0.092762 4 6 0 1.252327 0.723421 0.118694 5 1 0 2.202231 -1.222384 -0.297067 6 1 0 2.203229 1.220556 0.297198 7 6 0 -1.203740 -0.735629 0.225304 8 1 0 -2.045793 -1.266899 -0.233747 9 1 0 -1.369585 -0.787855 1.315170 10 6 0 -1.203121 0.736619 -0.225316 11 1 0 -1.368877 0.788981 -1.315189 12 1 0 -2.044754 1.268586 0.233699 13 1 0 0.108563 2.501985 0.234930 14 1 0 0.106503 -2.502080 -0.234886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 2.852989 0.000000 4 C 1.467200 2.443486 1.343337 0.000000 5 H 1.087760 2.116828 3.397959 2.204843 0.000000 6 H 2.204843 3.397959 2.116828 1.087760 2.514182 7 C 2.479465 1.512252 2.528784 2.858751 3.480006 8 H 3.343826 2.161007 3.460500 3.868227 4.248729 9 H 2.988484 2.135502 2.926033 3.254218 3.942841 10 C 2.858751 2.528784 1.512252 2.479464 3.929283 11 H 3.254216 2.926032 2.135502 2.988483 4.223148 12 H 3.868228 3.460501 2.161007 3.343826 4.952124 13 H 3.441190 3.939160 1.087887 2.117781 4.305507 14 H 2.117781 1.087887 3.939160 3.441189 2.456331 6 7 8 9 10 6 H 0.000000 7 C 3.929283 0.000000 8 H 4.952123 1.096371 0.000000 9 H 4.223148 1.103649 1.756669 0.000000 10 C 3.480006 1.539666 2.173534 2.173667 0.000000 11 H 3.942841 2.173667 2.419582 3.066791 1.103649 12 H 4.248729 2.173535 2.578215 2.419584 1.096371 13 H 2.456331 3.493476 4.366394 3.764956 2.246967 14 H 4.305507 2.246967 2.481542 2.742276 3.493476 11 12 13 14 11 H 0.000000 12 H 1.756669 0.000000 13 H 2.742276 2.481542 0.000000 14 H 3.764955 4.366394 5.026072 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 -1.260196 0.726165 -0.104181 2 6 0 -0.113665 1.425044 -0.064320 3 6 0 -0.113665 -1.425044 0.064320 4 6 0 -1.260196 -0.726165 0.104181 5 1 0 -2.210896 1.227156 -0.272702 6 1 0 -2.210896 -1.227156 0.272703 7 6 0 1.195265 0.731482 0.239953 8 1 0 2.037108 1.272154 -0.208382 9 1 0 1.361065 0.762021 1.330649 10 6 0 1.195265 -0.731482 -0.239953 11 1 0 1.361065 -0.762020 -1.330649 12 1 0 2.037108 -1.272154 0.208381 13 1 0 -0.115699 -2.506222 0.184939 14 1 0 -0.115699 2.506222 -0.184938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547709 5.0411542 2.6739977 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381425522151 1.372252609182 -0.196873310157 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 -2.381425522151 1.372252609182 -0.196873310157 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 -2.381425522151 1.372252609182 -0.196873310157 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381425522151 1.372252609182 -0.196873310157 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.214795302901 2.692942258564 -0.121547608068 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 -0.214795302901 2.692942258564 -0.121547608068 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 -0.214795302901 2.692942258564 -0.121547608068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.214795302901 2.692942258564 -0.121547608068 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214795561817 -2.692942458403 0.121547475621 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 -0.214795561817 -2.692942458403 0.121547475621 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 -0.214795561817 -2.692942458403 0.121547475621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214795561817 -2.692942458403 0.121547475621 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.381425610899 -1.372252394583 0.196872855775 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 -2.381425610899 -1.372252394583 0.196872855775 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 -2.381425610899 -1.372252394583 0.196872855775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.381425610899 -1.372252394583 0.196872855775 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.177988501421 2.318988809761 -0.515331160727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.177988501421 2.318988809761 -0.515331160727 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.177988541979 -2.318987895046 0.515333131637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.177988541979 -2.318987895046 0.515333131637 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.258723187276 1.382300465024 0.453444930026 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 C7 Shell 22 SP 3 bf 66 - 69 2.258723187276 1.382300465024 0.453444930026 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 C7 Shell 23 SP 1 bf 70 - 73 2.258723187276 1.382300465024 0.453444930026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.258723187276 1.382300465024 0.453444930026 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.849575516975 2.404021817673 -0.393784288392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.849575516975 2.404021817673 -0.393784288392 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.572040823138 1.440010087326 2.514562410157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.572040823138 1.440010087326 2.514562410157 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.258723002266 -1.382300750736 -0.453444742606 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 C10 Shell 30 SP 3 bf 85 - 88 2.258723002266 -1.382300750736 -0.453444742606 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 C10 Shell 31 SP 1 bf 89 - 92 2.258723002266 -1.382300750736 -0.453444742606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.258723002266 -1.382300750736 -0.453444742606 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.572039186552 -1.440008564975 -2.514562383343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.572039186552 -1.440008564975 -2.514562383343 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.849575803932 -2.404022705071 0.393783001830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.849575803932 -2.404022705071 0.393783001830 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.218639910021 -4.736072441815 0.349484771634 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 -0.218639910021 -4.736072441815 0.349484771634 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.218639527816 4.736072517861 -0.349483086340 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.218639527816 4.736072517861 -0.349483086340 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 218.5609200296 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Cyclohexadiene\hnt14_cyclohexadieneB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 22 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= 4.12D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11390 -0.10133 0.69262 2 2S -0.00011 -0.00020 0.00517 -0.00469 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 -0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00202 -0.00130 8 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00018 -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 0.02271 -0.02480 0.69341 -0.69306 -0.11409 17 2S 0.00084 -0.00113 0.03449 -0.03448 -0.00615 18 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 19 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 20 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 21 3S 0.00313 -0.00423 -0.01051 0.01071 0.00523 22 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 23 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 24 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 25 4XX -0.00050 0.00047 -0.00639 0.00646 0.00087 26 4YY -0.00030 0.00034 -0.00647 0.00647 0.00094 27 4ZZ -0.00041 0.00031 -0.00666 0.00664 0.00096 28 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 29 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 30 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 31 3 C 1S 0.02271 0.02480 0.69122 0.69524 -0.11409 32 2S 0.00084 0.00113 0.03438 0.03459 -0.00615 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 35 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 36 3S 0.00313 0.00423 -0.01048 -0.01074 0.00523 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 39 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 -0.00047 -0.00637 -0.00648 0.00087 41 4YY -0.00030 -0.00034 -0.00645 -0.00649 0.00094 42 4ZZ -0.00041 -0.00031 -0.00664 -0.00666 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 0.00112 0.00184 0.11358 0.10169 0.69261 47 2S -0.00011 0.00020 0.00515 0.00471 0.03442 48 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 49 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 50 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 51 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 52 3PX 0.00016 -0.00101 0.00164 0.00203 -0.00130 53 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 54 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 55 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 57 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 58 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 59 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 60 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 61 5 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 62 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 63 6 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 64 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 65 7 C 1S 0.70175 -0.70183 -0.02284 0.02490 0.00257 66 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 67 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 68 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 69 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 70 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 71 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 72 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 73 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 74 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 75 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 76 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 77 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 78 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 79 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 80 8 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 81 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 82 9 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 83 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 84 10 C 1S 0.70172 0.70185 -0.02276 -0.02497 0.00257 85 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 86 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 87 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 88 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 89 3S -0.01091 -0.01836 0.00280 0.00303 -0.00067 90 3PX 0.00104 0.00116 -0.00164 -0.00117 0.00021 91 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 92 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 93 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 94 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 95 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 96 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 97 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 98 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 99 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 101 12 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 102 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 103 13 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 104 2S 0.00037 0.00020 0.00095 0.00110 0.00008 105 14 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 106 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69475 -0.09472 0.10589 -0.07315 0.07804 2 2S -0.03505 0.18077 -0.20690 0.14545 -0.15889 3 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 4 2PY 0.00030 -0.02014 0.03760 0.08558 -0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 6 3S 0.01718 0.11809 -0.15158 0.09249 -0.11541 7 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 8 3PY -0.00300 -0.00393 0.00713 0.02163 -0.03018 9 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 10 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 11 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 12 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 13 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 14 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 15 4YZ 0.00008 -0.00181 0.00267 0.00033 -0.00010 16 2 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 17 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 18 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 19 2PY -0.00014 -0.05461 0.01063 -0.02039 0.00572 20 2PZ -0.00001 0.00629 0.01061 0.00578 0.03167 21 3S -0.00799 0.11312 -0.02380 0.19779 -0.04087 22 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 23 3PY 0.00296 -0.00356 0.00227 0.00034 0.00748 24 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 25 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 26 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 27 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 28 4XY 0.00005 0.00075 -0.00968 0.00131 -0.00816 29 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 30 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00182 31 3 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 32 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 33 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 34 2PY -0.00014 0.05461 -0.01063 -0.02039 0.00572 35 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 36 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 37 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 38 3PY 0.00296 0.00356 -0.00227 0.00034 0.00748 39 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 40 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 41 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 42 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 43 4XY 0.00005 -0.00075 0.00968 0.00131 -0.00816 44 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 45 4YZ 0.00001 -0.00156 -0.00077 0.00205 0.00182 46 4 C 1S 0.69477 -0.09472 0.10589 0.07316 -0.07804 47 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 48 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 49 2PY 0.00030 0.02014 -0.03760 0.08558 -0.09619 50 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 51 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 52 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 53 3PY -0.00300 0.00393 -0.00713 0.02163 -0.03018 54 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 55 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 56 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 57 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 58 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 59 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 60 4YZ -0.00008 -0.00181 0.00267 -0.00033 0.00010 61 5 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 62 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 63 6 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 64 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 65 7 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 66 2S -0.00027 0.16567 0.21507 0.12107 0.20646 67 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 68 2PY 0.00000 -0.01987 -0.04045 0.06396 0.09801 69 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 70 3S 0.00313 0.13095 0.18364 0.10490 0.20506 71 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 72 3PY -0.00038 -0.00474 -0.00567 0.01380 0.03514 73 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 74 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 75 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 76 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 77 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 78 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 79 4YZ 0.00004 0.00109 0.00195 -0.00305 -0.00532 80 8 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 81 2S -0.00016 0.00579 0.01531 0.00892 0.03809 82 9 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 83 2S 0.00010 0.00153 0.01503 0.00566 0.03500 84 10 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 85 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 86 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 87 2PY 0.00000 0.01987 0.04045 0.06396 0.09801 88 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 89 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 90 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 91 3PY -0.00038 0.00474 0.00567 0.01380 0.03514 92 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 93 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 94 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 95 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 96 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 97 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 98 4YZ -0.00004 0.00109 0.00195 0.00305 0.00532 99 11 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 100 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 101 12 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 102 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 103 13 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 104 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 105 14 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 106 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 -0.00560 -0.06298 0.02964 0.00779 2 2S -0.11980 0.01183 0.13234 -0.05836 -0.01357 3 2PX 0.13459 -0.19485 -0.08085 0.10985 -0.15816 4 2PY 0.14376 0.10993 0.06823 -0.02102 -0.22252 5 2PZ -0.00803 -0.02666 -0.00181 0.07401 0.02815 6 3S -0.09809 0.01758 0.11924 -0.09696 -0.01674 7 3PX 0.05081 -0.06871 -0.05138 0.02026 -0.06039 8 3PY 0.03556 0.03500 0.02467 -0.00015 -0.08068 9 3PZ -0.00030 -0.00776 0.00009 0.03212 0.01111 10 4XX 0.00362 0.00226 0.00445 -0.00392 -0.00124 11 4YY -0.00408 0.00214 -0.00883 0.00341 0.00362 12 4ZZ 0.00435 0.00015 -0.00409 0.00326 0.00103 13 4XY 0.00691 0.00126 -0.00955 0.01039 -0.00194 14 4XZ -0.00089 0.00036 0.00405 0.00107 0.00080 15 4YZ 0.00282 -0.00094 -0.00018 -0.00044 -0.00071 16 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1S 0.48785 0.10003 0.13941 -0.00075 0.01883 102 2S 0.04946 -0.08300 -0.07009 -0.11559 0.08886 103 13 H 1S -0.01053 -0.30506 -0.00104 -0.06847 -0.13933 104 2S -0.17471 0.25778 0.03700 0.25982 0.25045 105 14 H 1S -0.01053 -0.30506 0.00104 -0.06847 0.13933 106 2S -0.17471 0.25778 -0.03700 0.25982 -0.25045 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S -0.04302 0.02456 -0.02477 0.00566 -0.06885 2 2S -0.17457 -0.14720 0.12654 0.13323 0.12439 3 2PX 0.12399 -0.37527 0.23975 0.30254 0.09641 4 2PY 0.13870 -0.31755 0.01363 0.35998 -0.04083 5 2PZ 0.01317 0.00275 0.03286 -0.01329 0.02556 6 3S 2.09034 -0.94233 1.05510 -0.01378 2.08179 7 3PX 1.34355 -0.45167 0.44032 0.82547 0.83756 8 3PY -0.04521 -0.18408 0.47834 1.51782 -0.76031 9 3PZ 0.14127 -0.05021 0.03187 -0.18300 0.17172 10 4XX 0.43870 -0.12545 0.52426 0.62322 -0.35854 11 4YY -0.17996 -0.18100 -0.26213 -0.51648 0.48602 12 4ZZ -0.31662 0.24978 -0.17406 -0.05167 -0.32931 13 4XY 0.20399 -0.44653 0.15822 0.51974 0.64362 14 4XZ 0.11672 -0.06723 0.11406 -0.02467 -0.09505 15 4YZ 0.03522 -0.15388 0.02042 0.11120 -0.10127 16 2 C 1S 0.05540 -0.04868 -0.01040 0.00075 0.04235 17 2S 0.03658 0.17422 -0.02885 -0.20469 -0.07118 18 2PX 0.14508 -0.26494 0.33604 0.40732 0.19730 19 2PY 0.19885 -0.19958 0.07904 0.19572 0.08635 20 2PZ -0.01228 0.01304 0.02647 0.02101 0.00513 21 3S -2.47000 1.09085 -0.24735 -0.62010 -1.60217 22 3PX 0.07867 -0.46491 1.06728 1.32641 -0.20357 23 3PY 0.93128 -0.43688 0.04527 -0.01371 0.79286 24 3PZ -0.17283 0.04091 0.09425 0.26720 -0.12217 25 4XX -0.20733 0.69292 0.20753 -0.12670 -0.60749 26 4YY -0.20387 -0.40999 -0.35479 -0.05608 0.49057 27 4ZZ 0.36963 -0.37157 0.02402 0.08759 0.19476 28 4XY -0.02914 0.36438 -0.71636 -0.67277 0.03182 29 4XZ -0.01007 -0.02198 0.13996 0.04594 -0.16765 30 4YZ 0.12062 0.02324 0.00454 -0.10218 -0.02277 31 3 C 1S -0.05540 -0.04868 -0.01040 -0.00075 -0.04235 32 2S -0.03658 0.17422 -0.02885 0.20469 0.07118 33 2PX -0.14508 -0.26493 0.33604 -0.40732 -0.19730 34 2PY 0.19885 0.19957 -0.07904 0.19572 0.08635 35 2PZ -0.01228 -0.01304 -0.02647 0.02101 0.00513 36 3S 2.47001 1.09083 -0.24735 0.62010 1.60217 37 3PX -0.07867 -0.46491 1.06728 -1.32641 0.20357 38 3PY 0.93129 0.43687 -0.04527 -0.01371 0.79286 39 3PZ -0.17283 -0.04091 -0.09425 0.26720 -0.12217 40 4XX 0.20734 0.69292 0.20753 0.12670 0.60749 41 4YY 0.20387 -0.40999 -0.35479 0.05608 -0.49057 42 4ZZ -0.36963 -0.37156 0.02402 -0.08759 -0.19476 43 4XY -0.02915 -0.36438 0.71636 -0.67277 0.03182 44 4XZ -0.01007 0.02198 -0.13996 0.04594 -0.16765 45 4YZ -0.12062 0.02324 0.00454 0.10218 0.02277 46 4 C 1S 0.04302 0.02456 -0.02477 -0.00566 0.06885 47 2S 0.17457 -0.14720 0.12654 -0.13323 -0.12439 48 2PX -0.12399 -0.37527 0.23975 -0.30254 -0.09641 49 2PY 0.13870 0.31755 -0.01363 0.35998 -0.04083 50 2PZ 0.01317 -0.00275 -0.03286 -0.01329 0.02556 51 3S -2.09034 -0.94232 1.05510 0.01378 -2.08179 52 3PX -1.34355 -0.45166 0.44032 -0.82547 -0.83756 53 3PY -0.04521 0.18408 -0.47834 1.51782 -0.76031 54 3PZ 0.14127 0.05021 -0.03187 -0.18300 0.17172 55 4XX -0.43870 -0.12545 0.52426 -0.62322 0.35854 56 4YY 0.17996 -0.18101 -0.26213 0.51648 -0.48602 57 4ZZ 0.31662 0.24978 -0.17406 0.05167 0.32931 58 4XY 0.20400 0.44653 -0.15823 0.51974 0.64362 59 4XZ 0.11672 0.06723 -0.11406 -0.02467 -0.09505 60 4YZ -0.03522 -0.15388 0.02042 -0.11120 0.10127 61 5 H 1S -0.07208 -0.08629 -0.15646 0.02818 0.29325 62 2S 0.27401 -0.03584 0.10992 -0.01450 0.08908 63 6 H 1S 0.07208 -0.08629 -0.15646 -0.02818 -0.29325 64 2S -0.27401 -0.03584 0.10992 0.01450 -0.08908 65 7 C 1S 0.02142 0.01296 0.04021 0.00247 -0.04093 66 2S -0.13741 -0.05118 -0.06130 -0.00528 -0.03379 67 2PX -0.10114 0.07693 0.18149 0.12325 -0.11875 68 2PY 0.24723 -0.08380 -0.09268 -0.14703 0.06040 69 2PZ 0.05278 0.02015 0.04129 -0.00252 -0.03274 70 3S 0.26340 -0.13124 -0.78769 -0.30383 1.33061 71 3PX -0.54945 0.08245 0.40511 0.48231 -0.35063 72 3PY 0.71772 0.08264 -0.28725 -0.69067 0.00569 73 3PZ 0.03618 -0.11133 0.15987 -0.06733 -0.17217 74 4XX 0.56401 0.12124 -0.18337 -0.33502 -0.04200 75 4YY -0.60425 -0.17987 0.07472 0.32339 0.06792 76 4ZZ 0.13352 0.13025 0.18106 0.00177 -0.12511 77 4XY -0.09433 0.18077 0.34377 0.14869 -0.35469 78 4XZ 0.09999 -0.11252 -0.20293 -0.08920 0.04021 79 4YZ -0.35710 0.17956 0.05322 0.18034 -0.00546 80 8 H 1S -0.10333 -0.08783 -0.07748 0.01833 0.04307 81 2S -0.03958 0.02027 -0.02455 -0.00970 -0.14329 82 9 H 1S -0.06626 -0.01483 -0.01268 0.03113 -0.01736 83 2S 0.02651 0.05399 -0.02063 0.00312 -0.02254 84 10 C 1S -0.02142 0.01296 0.04021 -0.00247 0.04093 85 2S 0.13741 -0.05118 -0.06130 0.00528 0.03379 86 2PX 0.10114 0.07693 0.18149 -0.12325 0.11875 87 2PY 0.24723 0.08380 0.09268 -0.14703 0.06040 88 2PZ 0.05278 -0.02015 -0.04129 -0.00252 -0.03274 89 3S -0.26341 -0.13124 -0.78769 0.30383 -1.33060 90 3PX 0.54945 0.08245 0.40511 -0.48231 0.35063 91 3PY 0.71771 -0.08264 0.28725 -0.69067 0.00569 92 3PZ 0.03618 0.11133 -0.15987 -0.06733 -0.17216 93 4XX -0.56401 0.12125 -0.18337 0.33502 0.04200 94 4YY 0.60425 -0.17987 0.07472 -0.32339 -0.06792 95 4ZZ -0.13352 0.13025 0.18106 -0.00177 0.12511 96 4XY -0.09433 -0.18076 -0.34377 0.14869 -0.35469 97 4XZ 0.10000 0.11252 0.20293 -0.08920 0.04021 98 4YZ 0.35711 0.17955 0.05322 -0.18034 0.00546 99 11 H 1S 0.06626 -0.01483 -0.01268 -0.03113 0.01736 100 2S -0.02651 0.05399 -0.02063 -0.00312 0.02254 101 12 H 1S 0.10333 -0.08784 -0.07748 -0.01833 -0.04307 102 2S 0.03958 0.02027 -0.02455 0.00970 0.14329 103 13 H 1S -0.14757 0.19990 0.17535 -0.03479 0.22476 104 2S 0.24601 -0.02001 -0.08335 -0.02742 0.03529 105 14 H 1S 0.14758 0.19990 0.17535 0.03479 -0.22476 106 2S -0.24601 -0.02001 -0.08335 0.02742 -0.03529 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 2 2S 1.84343 -0.90976 -0.92898 -0.44108 1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 5 2PZ 0.00596 0.00226 0.00575 0.00666 -0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70169 7 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 8 3PY 0.02298 0.16194 -0.04601 -0.03369 -0.16259 9 3PZ -0.00461 -0.00351 -0.04075 -0.03647 0.05839 10 4XX -1.12496 0.42554 0.75036 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59779 0.35785 -1.16254 12 4ZZ -1.08017 0.55318 0.67231 0.29697 -0.90421 13 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 14 4XZ -0.00990 0.00127 0.00351 0.01644 0.01258 15 4YZ -0.02032 -0.02239 0.02345 0.01155 0.02996 16 2 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 17 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 18 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 19 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 20 2PZ 0.00089 0.01148 0.00393 -0.01663 -0.01551 21 3S 0.22230 -0.87026 0.68219 1.81963 -0.47887 22 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 23 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 24 3PZ 0.01189 -0.00614 0.02046 0.08175 0.02369 25 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 26 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 27 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 28 4XY 0.04327 0.03134 -0.15124 -0.00858 0.14817 29 4XZ 0.00964 0.00203 0.02212 -0.02881 -0.01503 30 4YZ -0.00280 -0.00713 -0.03446 0.01930 -0.00297 31 3 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08276 1.85280 0.85750 1.52954 0.18195 33 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14314 -0.07328 35 2PZ -0.00089 0.01148 -0.00393 0.01663 -0.01551 36 3S 0.22230 0.87026 0.68219 1.81963 0.47888 37 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 38 3PY -0.02901 0.03267 0.14487 0.44801 0.17134 39 3PZ -0.01189 -0.00614 -0.02046 -0.08175 0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 -0.15761 43 4XY -0.04327 0.03134 0.15124 0.00858 0.14817 44 4XZ -0.00964 0.00203 -0.02212 0.02881 -0.01503 45 4YZ -0.00280 0.00713 -0.03446 0.01930 0.00297 46 4 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 47 2S 1.84343 0.90976 -0.92898 -0.44108 -1.43541 48 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 49 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 50 2PZ -0.00596 0.00226 -0.00575 -0.00666 -0.03071 51 3S 0.62374 0.40993 -0.88282 -0.77978 -1.70170 52 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 53 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 54 3PZ 0.00461 -0.00351 0.04075 0.03647 0.05839 55 4XX -1.12496 -0.42554 0.75036 0.44641 1.00282 56 4YY -0.99224 -0.60424 0.59779 0.35784 1.16254 57 4ZZ -1.08017 -0.55318 0.67231 0.29697 0.90421 58 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 59 4XZ 0.00990 0.00127 -0.00351 -0.01644 0.01258 60 4YZ -0.02032 0.02239 0.02345 0.01155 -0.02996 61 5 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 62 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 63 6 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 64 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 65 7 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 66 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 67 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 68 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 69 2PZ -0.00275 0.02216 -0.01154 -0.00910 -0.02084 70 3S 0.30116 -0.59237 1.05837 -1.36809 -1.65952 71 3PX 0.09425 -0.02886 0.00747 0.27253 -0.00208 72 3PY 0.08626 0.16051 0.09274 -0.05034 0.12195 73 3PZ -0.07184 -0.04363 0.03896 -0.06535 0.01082 74 4XX -0.31971 0.24234 -1.00337 0.93026 0.91209 75 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 76 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 77 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 78 4XZ 0.01899 -0.03493 0.02542 0.04737 -0.00440 79 4YZ 0.00736 0.03446 0.03374 -0.07517 0.06835 80 8 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 81 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 82 9 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 83 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 84 10 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 85 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 86 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 87 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 88 2PZ 0.00275 0.02216 0.01154 0.00910 -0.02084 89 3S 0.30116 0.59237 1.05837 -1.36809 1.65952 90 3PX 0.09426 0.02886 0.00747 0.27253 0.00209 91 3PY -0.08626 0.16051 -0.09274 0.05034 0.12195 92 3PZ 0.07184 -0.04363 -0.03896 0.06535 0.01082 93 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 94 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 95 4ZZ -0.35849 -0.38354 -1.05723 0.78602 -0.94061 96 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 97 4XZ -0.01899 -0.03493 -0.02542 -0.04737 -0.00440 98 4YZ 0.00736 -0.03446 0.03374 -0.07517 -0.06835 99 11 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 100 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 101 12 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 102 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 103 13 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 104 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 105 14 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 106 2S -0.12292 0.22120 -0.09179 -0.12081 0.00691 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.20181 2 2S 1.09517 3 2PX -0.15666 4 2PY 0.02337 5 2PZ -0.01228 6 3S 2.08013 7 3PX 0.55752 8 3PY -0.36124 9 3PZ 0.08319 10 4XX -0.86512 11 4YY -1.01231 12 4ZZ -0.71546 13 4XY -0.14876 14 4XZ 0.00524 15 4YZ 0.04613 16 2 C 1S 0.16089 17 2S -0.92108 18 2PX -0.09238 19 2PY -0.11559 20 2PZ 0.00896 21 3S -1.89206 22 3PX -0.06217 23 3PY 0.49221 24 3PZ -0.07187 25 4XX 0.91520 26 4YY 0.65584 27 4ZZ 0.57211 28 4XY 0.01871 29 4XZ 0.06603 30 4YZ 0.00214 31 3 C 1S -0.16089 32 2S 0.92108 33 2PX 0.09238 34 2PY -0.11559 35 2PZ 0.00896 36 3S 1.89206 37 3PX 0.06217 38 3PY 0.49221 39 3PZ -0.07187 40 4XX -0.91520 41 4YY -0.65584 42 4ZZ -0.57211 43 4XY 0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S 0.20181 47 2S -1.09517 48 2PX 0.15666 49 2PY 0.02337 50 2PZ -0.01228 51 3S -2.08013 52 3PX -0.55752 53 3PY -0.36124 54 3PZ 0.08319 55 4XX 0.86512 56 4YY 1.01231 57 4ZZ 0.71546 58 4XY -0.14876 59 4XZ 0.00524 60 4YZ -0.04613 61 5 H 1S 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3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53343 64 2S 0.34384 65 7 C 1S 1.99208 66 2S 0.68029 67 2PX 0.70624 68 2PY 0.69363 69 2PZ 0.71189 70 3S 0.59795 71 3PX 0.30105 72 3PY 0.25606 73 3PZ 0.33246 74 4XX 0.00163 75 4YY -0.00285 76 4ZZ 0.00724 77 4XY 0.01051 78 4XZ 0.00561 79 4YZ 0.00492 80 8 H 1S 0.53050 81 2S 0.32998 82 9 H 1S 0.52574 83 2S 0.32476 84 10 C 1S 1.99208 85 2S 0.68029 86 2PX 0.70624 87 2PY 0.69363 88 2PZ 0.71189 89 3S 0.59795 90 3PX 0.30105 91 3PY 0.25606 92 3PZ 0.33246 93 4XX 0.00163 94 4YY -0.00285 95 4ZZ 0.00724 96 4XY 0.01051 97 4XZ 0.00561 98 4YZ 0.00492 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.53225 104 2S 0.34174 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.032211 0.435981 0.361585 -0.047882 2 C 0.665112 4.934231 -0.039849 -0.032211 -0.050021 0.005827 3 C -0.032211 -0.039849 4.934231 0.665112 0.005827 -0.050021 4 C 0.435981 -0.032211 0.665112 4.826546 -0.047882 0.361585 5 H 0.361585 -0.050021 0.005827 -0.047882 0.614979 -0.005102 6 H -0.047882 0.005827 -0.050021 0.361585 -0.005102 0.614979 7 C -0.035436 0.371965 -0.028050 -0.027372 0.006482 -0.000093 8 H 0.003142 -0.029602 0.003799 0.000777 -0.000148 0.000009 9 H -0.007369 -0.041263 0.001472 0.003809 -0.000178 0.000007 10 C -0.027372 -0.028050 0.371965 -0.035436 -0.000093 0.006482 11 H 0.003809 0.001472 -0.041263 -0.007369 0.000007 -0.000178 12 H 0.000777 0.003799 -0.029602 0.003142 0.000009 -0.000148 13 H 0.005068 0.000278 0.361438 -0.035830 -0.000167 -0.008026 14 H -0.035830 0.361438 0.000278 0.005068 -0.008026 -0.000167 7 8 9 10 11 12 1 C -0.035436 0.003142 -0.007369 -0.027372 0.003809 0.000777 2 C 0.371965 -0.029602 -0.041263 -0.028050 0.001472 0.003799 3 C -0.028050 0.003799 0.001472 0.371965 -0.041263 -0.029602 4 C -0.027372 0.000777 0.003809 -0.035436 -0.007369 0.003142 5 H 0.006482 -0.000148 -0.000178 -0.000093 0.000007 0.000009 6 H -0.000093 0.000009 0.000007 0.006482 -0.000178 -0.000148 7 C 5.031065 0.364904 0.359874 0.372943 -0.036899 -0.032908 8 H 0.364904 0.599606 -0.037742 -0.032908 -0.006978 -0.000081 9 H 0.359874 -0.037742 0.606490 -0.036899 0.006698 -0.006978 10 C 0.372943 -0.032908 -0.036899 5.031065 0.359874 0.364904 11 H -0.036899 -0.006978 0.006698 0.359874 0.606490 -0.037742 12 H -0.032908 -0.000081 -0.006978 0.364904 -0.037742 0.599606 13 H 0.003777 -0.000140 0.000035 -0.051529 0.002542 -0.004162 14 H -0.051529 -0.004162 0.002542 0.003777 0.000035 -0.000140 13 14 1 C 0.005068 -0.035830 2 C 0.000278 0.361438 3 C 0.361438 0.000278 4 C -0.035830 0.005068 5 H -0.000167 -0.008026 6 H -0.008026 -0.000167 7 C 0.003777 -0.051529 8 H -0.000140 -0.004162 9 H 0.000035 0.002542 10 C -0.051529 0.003777 11 H 0.002542 0.000035 12 H -0.004162 -0.000140 13 H 0.600692 0.000013 14 H 0.000013 0.600692 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.123125 4 C -0.115919 5 H 0.122729 6 H 0.122729 7 C -0.298724 8 H 0.139525 9 H 0.149503 10 C -0.298724 11 H 0.149503 12 H 0.139525 13 H 0.126011 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C 0.002886 4 C 0.006810 7 C -0.009697 10 C -0.009697 APT charges: 1 1 C 0.000927 2 C -0.029413 3 C -0.029413 4 C 0.000927 5 H 0.001357 6 H 0.001357 7 C 0.103924 8 H -0.031001 9 H -0.043327 10 C 0.103924 11 H -0.043327 12 H -0.031001 13 H -0.002467 14 H -0.002467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C -0.031880 3 C -0.031880 4 C 0.002284 7 C 0.029596 10 C 0.029596 Electronic spatial extent (au): = 508.2423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609200296D+02 E-N=-9.769112813317D+02 KE= 2.310703012255D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017481 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264764 25 V 0.097600 0.948799 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816895 38 V 0.482374 1.628607 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763348 42 V 0.582335 1.938946 43 V 0.586189 2.105785 44 V 0.601589 2.225639 45 V 0.608771 2.045150 46 V 0.637386 2.140980 47 V 0.643076 2.561521 48 V 0.648332 1.998514 49 V 0.661960 2.269030 50 V 0.724546 2.229230 51 V 0.734608 2.176106 52 V 0.765701 2.541464 53 V 0.833980 2.578704 54 V 0.850222 2.671696 55 V 0.851675 2.756099 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506159 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133933 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410978 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578982 2.734066 74 V 1.598497 2.740594 75 V 1.703701 2.741709 76 V 1.727590 3.076560 77 V 1.852888 3.098457 78 V 1.861001 3.120667 79 V 1.902086 3.181699 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 83 V 2.036411 3.319203 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600058 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764996 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691861 4.552067 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902445 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231130 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703012255D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5872 -7.8223 -4.9392 -0.0005 -0.0003 0.0005 Low frequencies --- 189.1870 300.9959 480.9318 Diagonal vibrational polarizability: 0.9949519 1.1421440 3.9889875 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1870 300.9954 480.9318 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.09 -0.02 0.03 0.13 -0.11 0.11 -0.04 2 6 -0.02 0.01 0.05 0.00 0.00 -0.18 -0.09 0.05 0.05 3 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 0.09 0.05 0.05 4 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 0.11 0.11 -0.04 5 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 -0.17 0.06 0.15 6 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 0.17 0.06 0.15 7 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 -0.13 -0.13 -0.07 8 1 -0.07 0.00 -0.41 0.07 0.00 0.29 -0.09 0.00 0.19 9 1 0.29 0.28 -0.18 -0.34 -0.08 0.09 -0.31 -0.33 -0.03 10 6 0.04 -0.05 0.14 0.05 -0.01 0.04 0.13 -0.13 -0.07 11 1 0.29 -0.28 0.18 0.34 -0.08 0.09 0.31 -0.33 -0.03 12 1 -0.07 0.00 0.41 -0.07 0.00 0.29 0.09 0.00 0.19 13 1 -0.06 -0.03 -0.17 -0.05 -0.03 -0.45 -0.04 0.08 0.34 14 1 -0.06 0.03 0.17 0.05 -0.03 -0.45 0.04 0.08 0.34 4 5 6 A A A Frequencies -- 519.3750 572.5836 674.7482 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 2 6 0.03 0.00 -0.15 0.00 0.34 0.01 -0.04 0.01 0.06 3 6 0.03 0.00 0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 4 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 0.05 0.04 0.02 5 1 -0.04 0.08 0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 6 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 7 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 8 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 9 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 10 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 11 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 12 1 0.13 0.05 -0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 13 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 14 1 0.01 0.02 0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 7 8 9 A A A Frequencies -- 765.2538 781.6814 858.7735 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 2 6 0.02 0.05 0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 3 6 -0.02 0.05 0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 4 6 -0.09 -0.06 0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 5 1 0.13 -0.06 -0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 6 1 -0.13 -0.06 -0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 7 6 0.01 0.03 -0.09 0.00 0.01 0.03 0.20 0.16 0.06 8 1 0.13 0.16 0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 9 1 -0.22 -0.42 -0.03 0.10 0.00 0.01 -0.05 0.04 0.10 10 6 -0.01 0.03 -0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 11 1 0.22 -0.42 -0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 12 1 -0.13 0.16 0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 13 1 0.07 0.02 -0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 14 1 -0.07 0.02 -0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 10 11 12 A A A Frequencies -- 938.2282 971.2254 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 -0.02 0.01 -0.08 2 6 -0.08 0.14 -0.03 0.05 0.09 0.00 -0.01 -0.03 0.07 3 6 0.08 0.14 -0.03 0.05 -0.09 0.00 0.01 -0.03 0.07 4 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 0.02 0.01 -0.08 5 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 -0.07 0.12 0.51 6 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 0.07 0.12 0.51 7 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 0.03 0.02 0.00 8 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 0.01 0.08 0.05 9 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 0.02 -0.08 0.01 10 6 -0.15 -0.05 0.03 0.03 0.09 0.04 -0.03 0.02 0.00 11 1 -0.13 -0.16 0.03 0.05 0.12 0.04 -0.02 -0.08 0.01 12 1 -0.33 -0.34 0.04 0.11 0.19 0.02 -0.01 0.08 0.05 13 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 -0.06 -0.09 -0.43 14 1 -0.23 0.15 -0.05 0.42 0.11 0.11 0.06 -0.09 -0.43 13 14 15 A A A Frequencies -- 989.2773 1012.6113 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 2 6 -0.01 0.01 0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 3 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 0.01 -0.01 0.10 4 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 5 1 -0.07 0.05 0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 6 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 7 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 8 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 9 1 0.06 -0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 10 6 0.00 0.02 -0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 11 1 0.06 0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 12 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 13 1 0.04 0.04 0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 14 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 0.04 0.14 16 17 18 A A A Frequencies -- 1078.0505 1182.5800 1201.1937 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 3 6 0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 5 1 0.16 0.34 0.04 0.22 0.39 -0.03 -0.04 -0.07 -0.05 6 1 0.16 -0.34 -0.04 0.22 -0.39 0.03 0.04 -0.07 -0.05 7 6 -0.06 0.13 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 8 1 -0.18 0.38 0.09 0.16 -0.30 -0.04 0.20 -0.23 0.05 9 1 -0.21 0.26 0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 10 6 -0.06 -0.13 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 11 1 -0.21 -0.26 -0.04 0.05 0.01 -0.01 0.37 0.47 0.00 12 1 -0.18 -0.38 -0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 13 1 0.16 0.05 0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 14 1 0.16 -0.05 -0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 19 20 21 A A A Frequencies -- 1213.4663 1280.9259 1369.8367 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.04 0.01 0.00 0.02 0.04 -0.01 2 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 0.05 0.01 0.01 3 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 -0.05 0.01 0.01 4 6 -0.02 0.03 0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 5 1 0.21 0.37 -0.05 0.13 0.19 0.00 -0.16 -0.30 0.03 6 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 7 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.05 -0.07 0.00 8 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 9 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 10 6 0.00 -0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 11 1 0.05 0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 12 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 13 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 14 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 -0.33 0.00 -0.04 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0629 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 2 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 3 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 4 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 5 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 6 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 7 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 8 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 9 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 10 6 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 11 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 12 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 13 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 14 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5903 1659.4706 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 4 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 5 1 0.01 0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 6 1 -0.01 0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 7 6 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 8 1 0.16 0.10 0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 9 1 0.42 0.24 -0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 10 6 0.04 -0.03 -0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 11 1 -0.42 0.24 -0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 12 1 -0.16 0.10 0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 13 1 0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 14 1 -0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 28 29 30 A A A Frequencies -- 1724.2955 2979.8666 2991.0237 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 -0.12 -0.02 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 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 8 1 0.12 -0.03 0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 9 1 0.07 0.01 -0.01 0.10 0.02 0.69 0.09 0.01 0.68 10 6 -0.04 0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 11 1 -0.07 0.01 -0.01 0.10 -0.02 -0.69 -0.09 0.01 0.68 12 1 -0.12 -0.03 0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 13 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3075.6355 3075.9597 3166.1221 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9963 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 7 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 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 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 10 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 11 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 12 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 -0.02 0.01 -0.01 13 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 14 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 34 35 36 A A A Frequencies -- 3173.2064 3187.6909 3197.0593 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 23.5384 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 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 4 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 5 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 6 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 13 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 14 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 357.03719 358.00159 674.92250 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328046D-43 -43.484066 -100.125761 Total V=0 0.994793D+13 12.997733 29.928386 Vib (Bot) 0.110806D-55 -55.955438 -128.842157 Vib (Bot) 1 0.105821D+01 0.024572 0.056578 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347477D+00 -0.459073 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526361 1.211990 Vib (V=0) 1 0.167039D+01 0.222817 0.513056 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007840 -0.000016583 -0.000000910 2 6 0.000016666 -0.000000116 0.000000783 3 6 0.000016699 0.000000040 -0.000000706 4 6 -0.000007824 0.000016616 0.000000973 5 1 0.000001270 0.000001982 0.000001774 6 1 0.000001270 -0.000001968 -0.000001828 7 6 -0.000018400 0.000010620 0.000007293 8 1 0.000005567 0.000000656 0.000001039 9 1 0.000001364 -0.000002029 -0.000004251 10 6 -0.000018379 -0.000010631 -0.000007332 11 1 0.000001319 0.000002069 0.000004219 12 1 0.000005597 -0.000000678 -0.000001042 13 1 0.000001346 -0.000000223 -0.000003148 14 1 0.000001346 0.000000244 0.000003136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018400 RMS 0.000007554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012452 RMS 0.000003240 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018472 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R2 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R5 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R6 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A4 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A5 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A6 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A11 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A12 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A13 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D2 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D3 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D4 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D5 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D6 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D7 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D8 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D9 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D10 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D11 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D12 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D13 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D14 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D15 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D16 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D17 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D18 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D19 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D20 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D21 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D22 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D23 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D24 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D25 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D26 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D27 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D28 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D29 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D30 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D31 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D32 -2.82142 0.00000 0.00000 0.00039 0.00039 -2.82103 D33 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-4.609547D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0878 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0964 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1036 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5397 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7261 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.5486 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.405 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.8079 -DE/DX = 0.0 ! ! A6 A(7,2,14) 118.6676 -DE/DX = 0.0 ! ! A7 A(4,3,10) 120.405 -DE/DX = 0.0 ! ! A8 A(4,3,13) 120.8079 -DE/DX = 0.0 ! ! A9 A(10,3,13) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7151 -DE/DX = 0.0 ! ! A11 A(1,4,6) 118.5486 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.7261 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.8645 -DE/DX = 0.0 ! ! A14 A(2,7,9) 108.4323 -DE/DX = 0.0 ! ! A15 A(2,7,10) 111.9048 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9696 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.9451 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.5317 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.9048 -DE/DX = 0.0 ! ! A20 A(3,10,11) 108.4323 -DE/DX = 0.0 ! ! A21 A(3,10,12) 110.8645 -DE/DX = 0.0 ! ! A22 A(7,10,11) 109.5317 -DE/DX = 0.0 ! ! A23 A(7,10,12) 109.9451 -DE/DX = 0.0 ! ! A24 A(11,10,12) 105.9697 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -1.9341 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -177.9059 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 176.8887 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) 0.9169 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -13.7962 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 167.3557 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 167.3558 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -11.4923 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 153.2281 -DE/DX = 0.0 ! ! D10 D(1,2,7,9) -90.8345 -DE/DX = 0.0 ! ! D11 D(1,2,7,10) 30.0855 -DE/DX = 0.0 ! ! D12 D(14,2,7,8) -30.715 -DE/DX = 0.0 ! ! D13 D(14,2,7,9) 85.2225 -DE/DX = 0.0 ! ! D14 D(14,2,7,10) -153.8575 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) -1.9341 -DE/DX = 0.0 ! ! D16 D(10,3,4,6) 176.8888 -DE/DX = 0.0 ! ! D17 D(13,3,4,1) -177.906 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 0.917 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 30.0855 -DE/DX = 0.0 ! ! D20 D(4,3,10,11) -90.8344 -DE/DX = 0.0 ! ! D21 D(4,3,10,12) 153.2281 -DE/DX = 0.0 ! ! D22 D(13,3,10,7) -153.8575 -DE/DX = 0.0 ! ! D23 D(13,3,10,11) 85.2226 -DE/DX = 0.0 ! ! D24 D(13,3,10,12) -30.7148 -DE/DX = 0.0 ! ! D25 D(2,7,10,3) -42.2168 -DE/DX = 0.0 ! ! D26 D(2,7,10,11) 78.0638 -DE/DX = 0.0 ! ! D27 D(2,7,10,12) -165.878 -DE/DX = 0.0 ! ! D28 D(8,7,10,3) -165.878 -DE/DX = 0.0 ! ! D29 D(8,7,10,11) -45.5975 -DE/DX = 0.0 ! ! D30 D(8,7,10,12) 70.4607 -DE/DX = 0.0 ! ! D31 D(9,7,10,3) 78.0638 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -161.6557 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 17:29:22 2018.