Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14324. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\cyclohexadiene_B3LYP.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 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 1.20209 0.74775 0.18498 C -0.1209 1.419 -0.04886 C -1.27121 0.72793 -0.08056 C -1.27121 -0.72792 0.08056 C -0.12091 -1.419 0.04886 C 1.20209 -0.74775 -0.18498 H 2.00181 1.26633 -0.37856 H -0.08754 2.49972 -0.15963 H -2.23556 1.20815 -0.22684 H -2.23556 -1.20814 0.22684 H -0.08755 -2.49972 0.15963 H 1.46142 -0.86539 -1.25996 H 1.46142 0.86538 1.25996 H 2.00181 -1.26633 0.37855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 estimate D2E/DX2 ! ! R2 R(1,6) 1.5406 estimate D2E/DX2 ! ! R3 R(1,7) 1.1073 estimate D2E/DX2 ! ! R4 R(1,13) 1.1121 estimate D2E/DX2 ! ! R5 R(2,3) 1.3423 estimate D2E/DX2 ! ! R6 R(2,8) 1.0869 estimate D2E/DX2 ! ! R7 R(3,4) 1.4647 estimate D2E/DX2 ! ! R8 R(3,9) 1.0872 estimate D2E/DX2 ! ! R9 R(4,5) 1.3423 estimate D2E/DX2 ! ! R10 R(4,10) 1.0872 estimate D2E/DX2 ! ! R11 R(5,6) 1.5019 estimate D2E/DX2 ! ! R12 R(5,11) 1.0869 estimate D2E/DX2 ! ! R13 R(6,12) 1.1121 estimate D2E/DX2 ! ! R14 R(6,14) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3582 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.3444 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.978 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4154 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.562 estimate D2E/DX2 ! ! A6 A(7,1,13) 105.9028 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.9023 estimate D2E/DX2 ! ! A8 A(1,2,8) 115.6734 estimate D2E/DX2 ! ! A9 A(3,2,8) 122.3989 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.6051 estimate D2E/DX2 ! ! A11 A(2,3,9) 122.405 estimate D2E/DX2 ! ! A12 A(4,3,9) 116.9897 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.6052 estimate D2E/DX2 ! ! A14 A(3,4,10) 116.9896 estimate D2E/DX2 ! ! A15 A(5,4,10) 122.405 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.9022 estimate D2E/DX2 ! ! A17 A(4,5,11) 122.399 estimate D2E/DX2 ! ! A18 A(6,5,11) 115.6734 estimate D2E/DX2 ! ! A19 A(1,6,5) 113.3582 estimate D2E/DX2 ! ! A20 A(1,6,12) 109.562 estimate D2E/DX2 ! ! A21 A(1,6,14) 109.4155 estimate D2E/DX2 ! ! A22 A(5,6,12) 107.978 estimate D2E/DX2 ! ! A23 A(5,6,14) 110.3445 estimate D2E/DX2 ! ! A24 A(12,6,14) 105.9028 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 23.4554 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -158.3379 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 146.5701 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -35.2232 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -98.1173 estimate D2E/DX2 ! ! D6 D(13,1,2,8) 80.0895 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -32.7055 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 87.9756 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -156.3303 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -156.3303 estimate D2E/DX2 ! ! D11 D(7,1,6,12) -35.6491 estimate D2E/DX2 ! ! D12 D(7,1,6,14) 80.0449 estimate D2E/DX2 ! ! D13 D(13,1,6,5) 87.9757 estimate D2E/DX2 ! ! D14 D(13,1,6,12) -151.3432 estimate D2E/DX2 ! ! D15 D(13,1,6,14) -35.6491 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -1.5621 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 178.5883 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -179.6479 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 0.5025 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -10.6808 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 169.1766 estimate D2E/DX2 ! ! D22 D(9,3,4,5) 169.1767 estimate D2E/DX2 ! ! D23 D(9,3,4,10) -10.9659 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -1.5623 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -179.6481 estimate D2E/DX2 ! ! D26 D(10,4,5,6) 178.5882 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 0.5023 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 23.4555 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -98.117 estimate D2E/DX2 ! ! D30 D(4,5,6,14) 146.5703 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -158.3376 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 80.0898 estimate D2E/DX2 ! ! D33 D(11,5,6,14) -35.2229 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 1.202093 0.747747 0.184981 2 6 0 -0.120902 1.419001 -0.048857 3 6 0 -1.271208 0.727927 -0.080561 4 6 0 -1.271210 -0.727923 0.080560 5 6 0 -0.120906 -1.419001 0.048858 6 6 0 1.202091 -0.747751 -0.184982 7 1 0 2.001812 1.266325 -0.378555 8 1 0 -0.087542 2.499716 -0.159625 9 1 0 -2.235557 1.208151 -0.226840 10 1 0 -2.235561 -1.208144 0.226838 11 1 0 -0.087549 -2.499716 0.159630 12 1 0 1.461416 -0.865388 -1.259964 13 1 0 1.461421 0.865384 1.259962 14 1 0 2.001809 -1.266332 0.378551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501858 0.000000 3 C 2.487594 1.342309 0.000000 4 C 2.881967 2.439106 1.464739 0.000000 5 C 2.542371 2.839684 2.439107 1.342309 0.000000 6 C 1.540580 2.542372 2.881968 2.487594 1.501858 7 H 1.107270 2.153584 3.330365 3.860115 3.449578 8 H 2.202568 1.086889 2.132265 3.446217 3.924401 9 H 3.492708 2.132581 1.087190 2.184684 3.383738 10 H 3.955342 3.383738 2.184683 1.087190 2.132581 11 H 3.494257 3.924401 3.446218 2.132265 1.086889 12 H 2.181128 3.031327 3.375926 3.046826 2.126792 13 H 1.112058 2.126792 3.046827 3.375928 3.031328 14 H 2.175668 3.449579 3.860116 3.330366 2.153584 6 7 8 9 10 6 C 0.000000 7 H 2.175667 0.000000 8 H 3.494258 2.436100 0.000000 9 H 3.955342 4.240483 2.507315 0.000000 10 H 3.492708 4.944171 4.302507 2.458517 0.000000 11 H 2.202569 4.340292 5.009615 4.302508 2.507315 12 H 1.112059 2.369200 3.864446 4.362857 3.999463 13 H 2.181128 1.771303 2.661871 3.999464 4.362859 14 H 1.107269 2.643400 4.340292 4.944172 4.240484 11 12 13 14 11 H 0.000000 12 H 2.661873 0.000000 13 H 3.864445 3.057057 0.000000 14 H 2.436099 1.771302 2.369202 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 1.202088 -0.747755 -0.184981 2 6 0 -0.120912 -1.419000 0.048857 3 6 0 -1.271213 -0.727918 0.080561 4 6 0 -1.271205 0.727932 -0.080560 5 6 0 -0.120896 1.419002 -0.048858 6 6 0 1.202096 0.747743 0.184982 7 1 0 2.001803 -1.266339 0.378555 8 1 0 -0.087559 -2.499715 0.159625 9 1 0 -2.235565 -1.208136 0.226840 10 1 0 -2.235553 1.208159 -0.226838 11 1 0 -0.087532 2.499717 -0.159630 12 1 0 1.461422 0.865378 1.259964 13 1 0 1.461415 -0.865394 -1.259962 14 1 0 2.001818 1.266318 -0.378551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833500 5.0087135 2.6464808 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.271617036369 -1.413052729860 -0.349563816322 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 2.271617036369 -1.413052729860 -0.349563816322 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 2.271617036369 -1.413052729860 -0.349563816322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.271617036369 -1.413052729860 -0.349563816322 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.228489850390 -2.681521883943 0.092325963140 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 -0.228489850390 -2.681521883943 0.092325963140 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 -0.228489850390 -2.681521883943 0.092325963140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.228489850390 -2.681521883943 0.092325963140 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.402244241963 -1.375566443246 0.152237840457 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.402244241963 -1.375566443246 0.152237840457 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.402244241963 -1.375566443246 0.152237840457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.402244241963 -1.375566443246 0.152237840457 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.402229235607 1.375591347277 -0.152236723800 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 -2.402229235607 1.375591347277 -0.152236723800 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 -2.402229235607 1.375591347277 -0.152236723800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.402229235607 1.375591347277 -0.152236723800 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.228460788653 2.681524660565 -0.092328625935 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.228460788653 2.681524660565 -0.092328625935 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.228460788653 2.681524660565 -0.092328625935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.228460788653 2.681524660565 -0.092328625935 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.271632554330 1.413028922378 0.349564932979 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.271632554330 1.413028922378 0.349564932979 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.271632554330 1.413028922378 0.349564932979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.271632554330 1.413028922378 0.349564932979 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 3.782860238039 -2.393033447687 0.715364889700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 3.782860238039 -2.393033447687 0.715364889700 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.165462531788 -4.723777692063 0.301647147427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.165462531788 -4.723777692063 0.301647147427 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.224605945095 -2.283045842023 0.428665089449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.224605945095 -2.283045842023 0.428665089449 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.224582324926 2.283089964184 -0.428662083066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.224582324926 2.283089964184 -0.428662083066 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.165411248849 4.723779607792 -0.301657369127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.165411248849 4.723779607792 -0.301657369127 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.761687301678 1.635327289223 2.380986510760 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 2.761687301678 1.635327289223 2.380986510760 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.761674416998 -1.635357789232 -2.380983504378 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 2.761674416998 -1.635357789232 -2.380983504378 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.782887249432 2.392994670776 -0.715358103865 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 3.782887249432 2.392994670776 -0.715358103865 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 218.3742557414 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) = -233.417426917 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 -10.18068 -10.18067 -10.17820 Alpha occ. eigenvalues -- -10.17788 -0.83033 -0.73572 -0.73536 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47835 -0.44084 -0.41871 Alpha occ. eigenvalues -- -0.40869 -0.38388 -0.36357 -0.32908 -0.31183 Alpha occ. eigenvalues -- -0.30069 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09753 0.13413 0.13703 Alpha virt. eigenvalues -- 0.14997 0.16854 0.17486 0.19442 0.21599 Alpha virt. eigenvalues -- 0.23695 0.26264 0.26645 0.34701 0.42514 Alpha virt. eigenvalues -- 0.48709 0.50154 0.52891 0.54723 0.58423 Alpha virt. eigenvalues -- 0.58817 0.60850 0.61081 0.63701 0.64827 Alpha virt. eigenvalues -- 0.65606 0.66084 0.71696 0.73291 0.76721 Alpha virt. eigenvalues -- 0.83293 0.85243 0.85690 0.86744 0.87673 Alpha virt. eigenvalues -- 0.90706 0.91015 0.93846 0.94479 0.96799 Alpha virt. eigenvalues -- 1.04709 1.06101 1.07622 1.16820 1.23553 Alpha virt. eigenvalues -- 1.34786 1.36562 1.41142 1.49502 1.51541 Alpha virt. eigenvalues -- 1.58339 1.62053 1.72417 1.75242 1.85148 Alpha virt. eigenvalues -- 1.87232 1.87544 1.93265 1.96208 2.00907 Alpha virt. eigenvalues -- 2.04282 2.06385 2.16611 2.19669 2.21812 Alpha virt. eigenvalues -- 2.23963 2.33839 2.36183 2.39477 2.51284 Alpha virt. eigenvalues -- 2.53993 2.56750 2.61857 2.67865 2.69152 Alpha virt. eigenvalues -- 2.74929 2.96023 3.20030 4.09493 4.16567 Alpha virt. eigenvalues -- 4.17131 4.36374 4.39076 4.62021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18068 -10.18067 -10.17820 1 1 C 1S 0.70204 -0.70199 -0.01568 -0.01683 0.00214 2 2S 0.03526 -0.03578 -0.00100 -0.00094 0.00006 3 2PX -0.00006 0.00004 0.00020 0.00012 0.00004 4 2PY -0.00004 -0.00005 -0.00004 0.00012 0.00001 5 2PZ -0.00003 -0.00003 0.00001 -0.00012 0.00002 6 3S -0.01080 0.01910 0.00262 0.00367 -0.00062 7 3PX 0.00093 -0.00150 -0.00152 -0.00157 0.00027 8 3PY 0.00118 0.00224 -0.00009 -0.00016 -0.00001 9 3PZ 0.00016 0.00088 -0.00015 0.00072 -0.00013 10 4XX -0.00643 0.00621 -0.00009 -0.00008 0.00004 11 4YY -0.00663 0.00604 -0.00003 -0.00002 0.00002 12 4ZZ -0.00634 0.00613 0.00006 0.00012 -0.00004 13 4XY -0.00003 -0.00001 -0.00014 -0.00012 0.00004 14 4XZ 0.00002 -0.00006 0.00004 0.00002 -0.00002 15 4YZ -0.00009 -0.00002 0.00005 0.00002 -0.00002 16 2 C 1S 0.01569 -0.01663 0.68870 0.69712 -0.11789 17 2S 0.00050 -0.00064 0.03424 0.03476 -0.00634 18 2PX -0.00015 0.00007 0.00010 0.00013 0.00021 19 2PY -0.00014 0.00001 0.00009 0.00012 -0.00021 20 2PZ 0.00000 -0.00003 -0.00002 -0.00004 0.00002 21 3S 0.00313 -0.00515 -0.01016 -0.01141 0.00525 22 3PX 0.00192 -0.00167 -0.00010 -0.00006 -0.00117 23 3PY 0.00123 -0.00216 -0.00158 -0.00205 0.00155 24 3PZ -0.00025 0.00037 0.00029 0.00021 -0.00010 25 4XX -0.00044 0.00041 -0.00635 -0.00648 0.00090 26 4YY -0.00023 0.00027 -0.00645 -0.00652 0.00098 27 4ZZ -0.00033 0.00025 -0.00665 -0.00667 0.00100 28 4XY -0.00008 0.00011 -0.00012 -0.00010 0.00002 29 4XZ 0.00002 -0.00005 -0.00001 -0.00003 0.00001 30 4YZ 0.00004 0.00004 -0.00001 -0.00002 0.00000 31 3 C 1S 0.00049 -0.00100 0.11706 0.10486 0.69195 32 2S -0.00012 -0.00018 0.00533 0.00483 0.03439 33 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 34 2PY -0.00001 -0.00004 0.00004 0.00019 -0.00007 35 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 36 3S 0.00038 0.00280 0.00226 0.00351 -0.00820 37 3PX 0.00013 0.00131 0.00157 0.00238 -0.00130 38 3PY -0.00035 0.00147 -0.00024 -0.00019 0.00070 39 3PZ 0.00001 -0.00014 -0.00018 -0.00017 0.00010 40 4XX 0.00000 -0.00005 -0.00127 -0.00117 -0.00650 41 4YY 0.00002 -0.00002 -0.00132 -0.00117 -0.00680 42 4ZZ -0.00010 -0.00005 -0.00127 -0.00112 -0.00676 43 4XY -0.00004 0.00001 0.00007 0.00001 -0.00007 44 4XZ -0.00001 0.00002 0.00000 -0.00001 -0.00004 45 4YZ -0.00001 0.00001 0.00000 0.00001 0.00002 46 4 C 1S 0.00049 0.00100 0.11801 -0.10379 0.69201 47 2S -0.00012 0.00018 0.00537 -0.00478 0.03440 48 2PX -0.00011 0.00000 -0.00024 0.00024 0.00010 49 2PY 0.00001 -0.00004 -0.00004 0.00019 0.00007 50 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 51 3S 0.00038 -0.00280 0.00229 -0.00348 -0.00820 52 3PX 0.00013 -0.00131 0.00159 -0.00236 -0.00130 53 3PY 0.00035 0.00147 0.00024 -0.00019 -0.00070 54 3PZ -0.00001 -0.00014 0.00018 -0.00017 -0.00010 55 4XX 0.00000 0.00005 -0.00128 0.00115 -0.00650 56 4YY 0.00002 0.00002 -0.00133 0.00116 -0.00680 57 4ZZ -0.00010 0.00005 -0.00128 0.00110 -0.00676 58 4XY 0.00004 0.00001 -0.00007 0.00001 0.00007 59 4XZ 0.00001 0.00002 0.00000 -0.00001 0.00004 60 4YZ -0.00001 -0.00001 0.00000 -0.00001 0.00002 61 5 C 1S 0.01569 0.01664 0.69501 -0.69082 -0.11790 62 2S 0.00050 0.00064 0.03456 -0.03445 -0.00634 63 2PX -0.00015 -0.00007 0.00010 -0.00013 0.00021 64 2PY 0.00014 0.00001 -0.00009 0.00012 0.00021 65 2PZ 0.00000 -0.00003 0.00002 -0.00004 -0.00002 66 3S 0.00313 0.00515 -0.01026 0.01132 0.00525 67 3PX 0.00192 0.00167 -0.00010 0.00006 -0.00117 68 3PY -0.00123 -0.00216 0.00160 -0.00204 -0.00155 69 3PZ 0.00025 0.00037 -0.00029 0.00021 0.00010 70 4XX -0.00044 -0.00041 -0.00641 0.00642 0.00090 71 4YY -0.00023 -0.00027 -0.00651 0.00646 0.00098 72 4ZZ -0.00033 -0.00025 -0.00671 0.00661 0.00100 73 4XY 0.00008 0.00011 0.00012 -0.00010 -0.00002 74 4XZ -0.00002 -0.00005 0.00001 -0.00003 -0.00001 75 4YZ 0.00004 -0.00004 -0.00001 0.00001 0.00000 76 6 C 1S 0.70181 0.70222 -0.01583 0.01669 0.00214 77 2S 0.03525 0.03579 -0.00100 0.00093 0.00006 78 2PX -0.00006 -0.00004 0.00020 -0.00012 0.00004 79 2PY 0.00004 -0.00005 0.00003 0.00012 -0.00001 80 2PZ 0.00003 -0.00003 0.00000 -0.00012 -0.00002 81 3S -0.01079 -0.01910 0.00266 -0.00364 -0.00062 82 3PX 0.00093 0.00150 -0.00153 0.00155 0.00027 83 3PY -0.00118 0.00224 0.00009 -0.00016 0.00001 84 3PZ -0.00016 0.00088 0.00015 0.00072 0.00013 85 4XX -0.00642 -0.00621 -0.00009 0.00008 0.00004 86 4YY -0.00663 -0.00604 -0.00003 0.00002 0.00002 87 4ZZ -0.00634 -0.00613 0.00006 -0.00012 -0.00004 88 4XY 0.00003 -0.00001 0.00015 -0.00012 -0.00004 89 4XZ -0.00002 -0.00006 -0.00004 0.00002 0.00002 90 4YZ -0.00009 0.00002 0.00005 -0.00002 -0.00002 91 7 H 1S -0.00006 -0.00018 -0.00001 -0.00010 0.00002 92 2S 0.00177 -0.00206 0.00039 -0.00011 0.00007 93 8 H 1S -0.00008 0.00004 -0.00029 -0.00029 0.00003 94 2S 0.00035 -0.00029 0.00106 0.00098 0.00009 95 9 H 1S -0.00003 0.00007 -0.00006 -0.00001 -0.00032 96 2S 0.00011 0.00040 0.00053 0.00052 0.00115 97 10 H 1S -0.00003 -0.00007 -0.00006 0.00001 -0.00032 98 2S 0.00011 -0.00040 0.00053 -0.00051 0.00115 99 11 H 1S -0.00008 -0.00004 -0.00029 0.00029 0.00003 100 2S 0.00035 0.00029 0.00107 -0.00097 0.00009 101 12 H 1S -0.00007 0.00025 -0.00020 0.00011 0.00001 102 2S 0.00205 0.00191 0.00016 -0.00051 -0.00008 103 13 H 1S -0.00007 -0.00025 -0.00020 -0.00011 0.00001 104 2S 0.00205 -0.00191 0.00016 0.00052 -0.00008 105 14 H 1S -0.00006 0.00018 -0.00001 0.00010 0.00002 106 2S 0.00177 0.00206 0.00039 0.00011 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17788 -0.83033 -0.73572 -0.73536 -0.61220 1 1 C 1S 0.00159 -0.08891 -0.11036 0.06495 -0.09969 2 2S 0.00028 0.16585 0.21366 -0.12521 0.20105 3 2PX 0.00004 -0.03812 0.02306 0.04490 0.01753 4 2PY 0.00000 0.01953 0.03978 0.06588 -0.09941 5 2PZ 0.00002 0.01080 0.00826 -0.00043 -0.02966 6 3S -0.00343 0.13043 0.18389 -0.10935 0.19909 7 3PX 0.00111 -0.00741 0.01053 0.00691 0.01096 8 3PY -0.00058 0.00399 0.00529 0.01485 -0.03772 9 3PZ -0.00049 -0.00117 0.00155 0.00203 -0.01323 10 4XX 0.00009 0.00180 -0.00533 -0.00610 -0.00042 11 4YY 0.00005 0.00131 0.00352 0.00675 -0.01030 12 4ZZ 0.00004 -0.00319 0.00002 0.00075 0.00399 13 4XY 0.00001 0.00046 -0.00175 -0.00408 -0.00252 14 4XZ 0.00002 -0.00095 0.00126 0.00099 0.00146 15 4YZ -0.00004 0.00087 0.00150 0.00243 -0.00408 16 2 C 1S -0.10469 -0.09344 0.01374 0.12703 0.01629 17 2S -0.00569 0.17796 -0.02671 -0.24752 -0.03183 18 2PX 0.00014 -0.00902 0.11129 0.01550 0.17692 19 2PY -0.00015 0.05393 -0.01227 -0.01929 -0.00991 20 2PZ -0.00001 -0.00480 -0.00838 0.00447 -0.02488 21 3S 0.00857 0.11452 -0.02391 -0.19632 -0.04511 22 3PX -0.00106 0.00190 0.01987 -0.00160 0.04358 23 3PY 0.00328 0.00372 -0.00461 0.00223 -0.00773 24 3PZ -0.00016 -0.00039 -0.00141 0.00040 -0.00631 25 4XX 0.00067 0.00322 0.00218 -0.00281 0.00229 26 4YY 0.00078 0.00207 -0.00012 -0.00072 -0.00003 27 4ZZ 0.00089 -0.00995 0.00166 0.01209 0.00186 28 4XY 0.00005 -0.00092 0.00963 0.00153 0.00825 29 4XZ 0.00003 -0.00144 -0.00122 0.00184 -0.00178 30 4YZ 0.00001 -0.00130 -0.00062 0.00177 -0.00138 31 3 C 1S 0.69438 -0.09458 0.10666 0.07111 0.08166 32 2S 0.03508 0.18048 -0.20840 -0.14123 -0.16625 33 2PX 0.00019 0.05321 0.00147 -0.06320 -0.01275 34 2PY 0.00030 0.02130 -0.04046 0.08254 0.10009 35 2PZ -0.00003 -0.00608 0.00474 -0.00072 -0.01327 36 3S -0.01776 0.11776 -0.15105 -0.09258 -0.12214 37 3PX -0.00407 0.00427 0.01017 0.01017 0.02883 38 3PY -0.00310 0.00420 -0.00770 0.01913 0.02989 39 3PZ 0.00057 -0.00032 0.00006 -0.00161 -0.00664 40 4XX -0.00622 0.00286 0.00107 -0.00650 -0.00382 41 4YY -0.00607 0.00287 -0.00517 0.00716 0.00766 42 4ZZ -0.00650 -0.01026 0.01054 0.00639 0.00662 43 4XY -0.00016 -0.00053 -0.00090 0.00511 -0.00013 44 4XZ 0.00000 -0.00116 0.00116 0.00108 0.00079 45 4YZ -0.00006 -0.00143 0.00213 -0.00023 -0.00007 46 4 C 1S -0.69432 -0.09458 0.10665 -0.07113 -0.08166 47 2S -0.03508 0.18047 -0.20838 0.14128 0.16625 48 2PX -0.00019 0.05321 0.00148 0.06320 0.01276 49 2PY 0.00030 -0.02130 0.04048 0.08253 0.10009 50 2PZ -0.00003 0.00608 -0.00474 -0.00072 -0.01327 51 3S 0.01776 0.11776 -0.15103 0.09261 0.12214 52 3PX 0.00407 0.00427 0.01017 -0.01017 -0.02883 53 3PY -0.00310 -0.00420 0.00770 0.01913 0.02989 54 3PZ 0.00057 0.00032 -0.00006 -0.00161 -0.00664 55 4XX 0.00622 0.00286 0.00107 0.00650 0.00382 56 4YY 0.00607 0.00287 -0.00517 -0.00716 -0.00766 57 4ZZ 0.00650 -0.01026 0.01054 -0.00639 -0.00662 58 4XY -0.00016 0.00053 0.00090 0.00511 -0.00013 59 4XZ 0.00000 0.00116 -0.00116 0.00108 0.00079 60 4YZ 0.00006 -0.00143 0.00213 0.00023 0.00007 61 5 C 1S 0.10468 -0.09344 0.01371 -0.12703 -0.01629 62 2S 0.00569 0.17796 -0.02666 0.24752 0.03183 63 2PX -0.00014 -0.00902 0.11129 -0.01552 -0.17692 64 2PY -0.00015 -0.05393 0.01226 -0.01929 -0.00991 65 2PZ -0.00001 0.00480 0.00838 0.00447 -0.02488 66 3S -0.00857 0.11452 -0.02387 0.19633 0.04511 67 3PX 0.00106 0.00190 0.01987 0.00159 -0.04358 68 3PY 0.00328 -0.00372 0.00461 0.00223 -0.00773 69 3PZ -0.00016 0.00039 0.00141 0.00040 -0.00631 70 4XX -0.00067 0.00322 0.00218 0.00281 -0.00229 71 4YY -0.00078 0.00207 -0.00012 0.00072 0.00003 72 4ZZ -0.00089 -0.00995 0.00166 -0.01209 -0.00186 73 4XY 0.00005 0.00092 -0.00963 0.00153 0.00825 74 4XZ 0.00003 0.00144 0.00122 0.00184 -0.00178 75 4YZ -0.00001 -0.00130 -0.00062 -0.00177 0.00138 76 6 C 1S -0.00159 -0.08891 -0.11037 -0.06492 0.09969 77 2S -0.00028 0.16585 0.21369 0.12517 -0.20105 78 2PX -0.00004 -0.03812 0.02305 -0.04490 -0.01753 79 2PY 0.00000 -0.01953 -0.03977 0.06589 -0.09941 80 2PZ 0.00002 -0.01080 -0.00826 -0.00042 -0.02966 81 3S 0.00343 0.13043 0.18391 0.10932 -0.19909 82 3PX -0.00111 -0.00741 0.01053 -0.00691 -0.01096 83 3PY -0.00058 -0.00399 -0.00529 0.01485 -0.03772 84 3PZ -0.00049 0.00117 -0.00155 0.00203 -0.01323 85 4XX -0.00009 0.00180 -0.00533 0.00610 0.00042 86 4YY -0.00005 0.00131 0.00352 -0.00675 0.01030 87 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 88 4XY 0.00001 -0.00046 0.00175 -0.00408 -0.00252 89 4XZ 0.00002 0.00095 -0.00126 0.00100 0.00146 90 4YZ 0.00004 0.00087 0.00150 -0.00243 0.00408 91 7 H 1S 0.00008 0.03979 0.07055 -0.04056 0.09371 92 2S 0.00012 0.00520 0.01518 -0.00874 0.03608 93 8 H 1S 0.00007 0.03729 -0.00383 -0.07613 -0.00676 94 2S 0.00029 0.00380 -0.00142 -0.01651 -0.00274 95 9 H 1S -0.00031 0.03718 -0.06378 -0.03934 -0.07809 96 2S 0.00038 0.00395 -0.01384 -0.00178 -0.02240 97 10 H 1S 0.00031 0.03718 -0.06377 0.03936 0.07809 98 2S -0.00038 0.00395 -0.01384 0.00178 0.02240 99 11 H 1S -0.00007 0.03729 -0.00381 0.07613 0.00676 100 2S -0.00029 0.00380 -0.00141 0.01651 0.00274 101 12 H 1S -0.00010 0.04226 0.06652 0.03888 -0.09246 102 2S 0.00014 0.00201 0.01521 0.00591 -0.03349 103 13 H 1S 0.00010 0.04226 0.06651 -0.03889 0.09246 104 2S -0.00014 0.00201 0.01521 -0.00591 0.03349 105 14 H 1S -0.00008 0.03979 0.07056 0.04055 -0.09371 106 2S -0.00012 0.00520 0.01518 0.00874 -0.03608 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50003 -0.47835 -0.44084 -0.41871 1 1 C 1S 0.04043 0.00303 0.04343 -0.02257 -0.00070 2 2S -0.08260 -0.00619 -0.08760 0.04653 0.00316 3 2PX -0.10326 -0.12512 -0.07737 0.09901 -0.19091 4 2PY -0.08684 0.08658 -0.00648 -0.07732 -0.14975 5 2PZ 0.00358 0.00631 0.16417 0.23598 -0.02648 6 3S -0.07790 -0.01169 -0.11524 0.06511 0.01012 7 3PX -0.04004 -0.05302 -0.03575 0.03749 -0.07961 8 3PY -0.02382 0.04006 -0.00489 -0.04032 -0.07387 9 3PZ 0.00004 -0.00429 0.06909 0.10587 -0.00648 10 4XX 0.00746 0.00258 0.00410 0.00347 0.00128 11 4YY -0.00147 -0.00202 0.00765 -0.00315 -0.00131 12 4ZZ -0.00304 -0.00465 -0.00845 -0.00311 -0.00161 13 4XY 0.00580 -0.00249 0.00753 -0.01000 0.00378 14 4XZ -0.00291 -0.00367 0.00086 0.00735 -0.00350 15 4YZ -0.00229 0.00311 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13 4XY -0.09357 -0.16167 -0.33483 0.12383 -0.36790 14 4XZ 0.09061 0.11271 0.17937 -0.07478 0.03776 15 4YZ 0.25776 0.15993 0.04729 -0.14830 -0.00301 16 2 C 1S -0.05982 -0.05417 -0.01269 -0.00389 -0.04816 17 2S -0.07945 0.15247 -0.01961 0.19187 0.07409 18 2PX -0.15926 -0.29338 0.30357 -0.41226 -0.17707 19 2PY 0.20624 0.20713 -0.06050 0.18932 0.08326 20 2PZ -0.00648 -0.00994 -0.01994 0.01457 0.00178 21 3S 3.00046 1.35262 -0.16005 0.73256 1.78413 22 3PX -0.05484 -0.58149 1.00606 -1.43686 0.16997 23 3PY 1.22049 0.56761 -0.00260 0.05640 0.85132 24 3PZ -0.16898 -0.05267 -0.07951 0.22512 -0.09932 25 4XX 0.21570 0.68298 0.29608 0.13870 0.62298 26 4YY 0.23341 -0.34933 -0.40758 0.04552 -0.50559 27 4ZZ -0.39453 -0.41659 -0.00536 -0.09945 -0.22890 28 4XY -0.03757 -0.42091 0.68196 -0.68645 0.05450 29 4XZ 0.00394 0.05505 -0.10115 0.02794 -0.13930 30 4YZ -0.10767 0.00886 0.01539 0.08062 0.01792 31 3 C 1S 0.05499 0.02916 -0.02169 -0.00170 0.06891 32 2S 0.25856 -0.14797 0.12173 -0.12395 -0.12086 33 2PX 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-0.68197 -0.68645 0.05451 74 4XZ 0.00394 -0.05505 0.10115 0.02794 -0.13930 75 4YZ 0.10768 0.00886 0.01539 -0.08062 -0.01792 76 6 C 1S 0.01128 0.01256 0.04064 -0.00200 -0.04642 77 2S -0.19384 -0.01812 -0.10940 -0.00236 -0.02298 78 2PX -0.11357 0.07550 0.20451 0.12034 -0.13436 79 2PY 0.23131 -0.09800 -0.09654 -0.14955 0.06514 80 2PZ 0.03785 0.01891 0.03745 -0.00373 -0.02640 81 3S 0.75060 -0.15715 -0.76863 -0.22393 1.45117 82 3PX -0.71967 0.11427 0.38355 0.52899 -0.40299 83 3PY 0.60691 0.11560 -0.26346 -0.77378 -0.05085 84 3PZ -0.04501 -0.12858 0.08972 -0.06979 -0.15602 85 4XX 0.56003 0.09464 -0.19129 -0.36833 -0.01790 86 4YY -0.60203 -0.16004 0.08220 0.36389 0.06006 87 4ZZ 0.13250 0.12335 0.19623 -0.02653 -0.16512 88 4XY -0.09358 0.16167 0.33484 0.12384 -0.36790 89 4XZ 0.09061 -0.11271 -0.17938 -0.07478 0.03776 90 4YZ -0.25776 0.15994 0.04730 0.14830 0.00301 91 7 H 1S 0.10638 -0.08072 -0.07927 -0.01902 -0.03164 92 2S 0.03536 0.00370 -0.01541 0.02216 0.12844 93 8 H 1S -0.15179 0.16006 0.21710 -0.04078 0.22389 94 2S 0.31213 0.03306 -0.09606 -0.00758 0.03987 95 9 H 1S 0.09951 -0.06199 -0.18078 -0.00718 -0.29050 96 2S -0.38715 -0.07418 0.10635 -0.01238 -0.09927 97 10 H 1S -0.09951 -0.06199 -0.18078 0.00718 0.29050 98 2S 0.38715 -0.07418 0.10635 0.01238 0.09927 99 11 H 1S 0.15179 0.16006 0.21710 0.04078 -0.22389 100 2S -0.31213 0.03307 -0.09606 0.00758 -0.03987 101 12 H 1S -0.07819 -0.01097 -0.00522 0.03292 -0.01153 102 2S 0.03980 0.05796 -0.00897 -0.00764 -0.02598 103 13 H 1S 0.07819 -0.01097 -0.00522 -0.03292 0.01153 104 2S -0.03980 0.05796 -0.00897 0.00764 0.02598 105 14 H 1S -0.10638 -0.08072 -0.07927 0.01902 0.03164 106 2S -0.03536 0.00370 -0.01541 -0.02216 -0.12844 101 102 103 104 105 V V V V V Eigenvalues -- 4.09493 4.16567 4.17131 4.36374 4.39076 1 1 C 1S -0.10916 -0.10173 -0.26803 0.21113 -0.25156 2 2S 0.65481 0.47922 1.46603 -1.14485 1.35276 3 2PX -0.04870 -0.05334 0.01454 -0.09643 0.02201 4 2PY 0.00696 -0.06342 0.02083 -0.03422 -0.06113 5 2PZ 0.00103 0.02264 0.00843 0.00720 -0.01445 6 3S 0.37498 0.49177 1.04339 -1.31521 1.70432 7 3PX 0.07376 0.07338 0.01540 0.23980 -0.01029 8 3PY -0.07792 0.08890 -0.09998 0.06720 0.11137 9 3PZ 0.06358 -0.06800 -0.02999 0.05092 0.00414 10 4XX -0.37967 -0.24186 -0.99027 0.92794 -0.91066 11 4YY -0.36654 -0.38540 -0.88892 0.76210 -1.08002 12 4ZZ -0.42373 -0.39040 -1.04286 0.77955 -0.93634 13 4XY 0.04471 0.08143 0.02236 0.11038 -0.00122 14 4XZ -0.01356 -0.02405 -0.01694 -0.03967 -0.00470 15 4YZ 0.00639 -0.02843 0.02396 -0.06221 -0.05252 16 2 C 1S -0.16087 -0.29555 -0.13849 -0.26720 -0.05308 17 2S 1.13890 1.82648 0.78137 1.55309 0.20451 18 2PX -0.08440 -0.01635 0.17211 0.03286 0.17190 19 2PY 0.06924 -0.04817 -0.06424 -0.14178 -0.07192 20 2PZ -0.00122 0.00952 -0.00281 0.01215 -0.01320 21 3S 0.21853 0.92548 0.64634 1.75758 0.49670 22 3PX -0.00098 -0.00704 -0.23910 0.07666 -0.29157 23 3PY -0.06456 0.08766 0.13453 0.38698 0.17297 24 3PZ -0.01154 -0.00376 -0.01991 -0.05670 0.02451 25 4XX -0.56036 -1.14353 -0.54871 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0.00942 -0.02280 46 4 C 1S -0.26889 0.14336 0.19138 0.08646 -0.24383 47 2S 1.78612 -0.95043 -1.03571 -0.44278 1.42772 48 2PX 0.01780 -0.10158 0.15714 0.15344 -0.11873 49 2PY -0.03942 -0.14690 0.06951 0.10591 0.06537 50 2PZ 0.00565 0.00246 0.00429 0.00538 -0.02456 51 3S 0.60028 -0.35725 -0.90286 -0.74343 1.74782 52 3PX -0.03716 0.03773 -0.24611 -0.23495 0.34935 53 3PY 0.01699 0.14299 -0.04488 -0.03078 -0.16195 54 3PZ -0.00815 0.00065 -0.03345 -0.02570 0.04603 55 4XX -1.07719 0.45065 0.81996 0.45128 -1.00444 56 4YY -0.95443 0.63175 0.64960 0.35830 -1.15942 57 4ZZ -1.03971 0.56861 0.73378 0.30039 -0.90416 58 4XY 0.00667 -0.05385 0.07808 0.12358 -0.10720 59 4XZ -0.00893 0.00126 0.00381 0.01387 0.00877 60 4YZ -0.01476 -0.01807 0.01872 0.00942 0.02280 61 5 C 1S -0.16087 0.29555 -0.13849 -0.26720 0.05308 62 2S 1.13891 -1.82648 0.78136 1.55308 -0.20452 63 2PX -0.08440 0.01635 0.17211 0.03286 -0.17190 64 2PY -0.06924 -0.04817 0.06424 0.14178 -0.07192 65 2PZ 0.00122 0.00952 0.00281 -0.01215 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86 4YY -0.36654 0.38539 -0.88892 0.76211 1.08001 87 4ZZ -0.42373 0.39040 -1.04286 0.77956 0.93634 88 4XY -0.04471 0.08143 -0.02235 -0.11038 -0.00121 89 4XZ 0.01356 -0.02405 0.01694 0.03967 -0.00470 90 4YZ 0.00639 0.02843 0.02396 -0.06221 0.05252 91 7 H 1S 0.02631 0.02692 0.07567 -0.03954 0.02453 92 2S -0.16206 -0.09942 -0.26459 0.15521 -0.27025 93 8 H 1S 0.08173 0.12136 0.07270 0.07890 0.02867 94 2S -0.14566 -0.20308 -0.08889 -0.14034 -0.00939 95 9 H 1S 0.12417 0.05412 -0.07378 -0.03068 -0.07095 96 2S -0.23416 -0.08881 0.08397 0.04320 0.13600 97 10 H 1S 0.12417 -0.05412 -0.07378 -0.03068 0.07095 98 2S -0.23416 0.08881 0.08397 0.04320 -0.13600 99 11 H 1S 0.08173 -0.12136 0.07270 0.07890 -0.02867 100 2S -0.14566 0.20308 -0.08889 -0.14034 0.00939 101 12 H 1S 0.06055 -0.02618 0.09169 -0.00653 -0.01738 102 2S -0.11486 0.19251 -0.31352 0.20062 0.29508 103 13 H 1S 0.06055 0.02618 0.09169 -0.00653 0.01738 104 2S -0.11486 -0.19251 -0.31352 0.20062 -0.29508 105 14 H 1S 0.02631 -0.02692 0.07567 -0.03954 -0.02453 106 2S -0.16206 0.09942 -0.26459 0.15521 0.27025 106 V Eigenvalues -- 4.62021 1 1 C 1S -0.25035 2 2S 1.24763 3 2PX 0.06452 4 2PY -0.01956 5 2PZ -0.04239 6 3S 2.67140 7 3PX -0.31641 8 3PY 0.26469 9 3PZ 0.16840 10 4XX -0.99671 11 4YY -1.09065 12 4ZZ -0.86853 13 4XY -0.09835 14 4XZ 0.00781 15 4YZ -0.02372 16 2 C 1S 0.16903 17 2S -0.92149 18 2PX -0.08601 19 2PY 0.12297 20 2PZ -0.00988 21 3S -2.13618 22 3PX -0.06483 23 3PY -0.63053 24 3PZ 0.06440 25 4XX 0.95349 26 4YY 0.66613 27 4ZZ 0.59248 28 4XY -0.01990 29 4XZ -0.05762 30 4YZ 0.00375 31 3 C 1S -0.20041 32 2S 1.05642 33 2PX -0.16017 34 2PY -0.02018 35 2PZ 0.00738 36 3S 2.26532 37 3PX 0.67274 38 3PY 0.40383 39 3PZ -0.07400 40 4XX -0.85264 41 4YY -1.00352 42 4ZZ -0.70188 43 4XY 0.15698 44 4XZ -0.00581 45 4YZ 0.03662 46 4 C 1S 0.20041 47 2S -1.05642 48 2PX 0.16017 49 2PY -0.02018 50 2PZ 0.00738 51 3S -2.26531 52 3PX -0.67274 53 3PY 0.40384 54 3PZ -0.07400 55 4XX 0.85265 56 4YY 1.00351 57 4ZZ 0.70188 58 4XY 0.15698 59 4XZ 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0.01177 44 4XZ 0.00373 45 4YZ 0.00530 46 4 C 1S 1.99184 47 2S 0.70838 48 2PX 0.76078 49 2PY 0.73432 50 2PZ 0.57778 51 3S 0.50174 52 3PX 0.19969 53 3PY 0.19939 54 3PZ 0.43309 55 4XX 0.01116 56 4YY 0.00135 57 4ZZ -0.02373 58 4XY 0.01177 59 4XZ 0.00373 60 4YZ 0.00530 61 5 C 1S 1.99186 62 2S 0.70819 63 2PX 0.74656 64 2PY 0.73948 65 2PZ 0.56640 66 3S 0.52847 67 3PX 0.17777 68 3PY 0.23347 69 3PZ 0.41766 70 4XX 0.00061 71 4YY 0.01391 72 4ZZ -0.02388 73 4XY 0.00955 74 4XZ 0.00669 75 4YZ 0.00182 76 6 C 1S 1.99209 77 2S 0.67957 78 2PX 0.70644 79 2PY 0.69338 80 2PZ 0.70841 81 3S 0.59897 82 3PX 0.30010 83 3PY 0.25672 84 3PZ 0.33747 85 4XX 0.00062 86 4YY -0.00258 87 4ZZ 0.00641 88 4XY 0.00980 89 4XZ 0.00712 90 4YZ 0.00529 91 7 H 1S 0.52698 92 2S 0.33316 93 8 H 1S 0.53324 94 2S 0.34186 95 9 H 1S 0.53371 96 2S 0.34367 97 10 H 1S 0.53371 98 2S 0.34367 99 11 H 1S 0.53324 100 2S 0.34186 101 12 H 1S 0.52382 102 2S 0.32858 103 13 H 1S 0.52382 104 2S 0.32858 105 14 H 1S 0.52698 106 2S 0.33316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040141 0.372521 -0.030664 -0.028910 -0.028680 0.362574 2 C 0.372521 4.922883 0.670217 -0.031672 -0.037682 -0.028680 3 C -0.030664 0.670217 4.826000 0.429193 -0.031673 -0.028910 4 C -0.028910 -0.031672 0.429193 4.826000 0.670216 -0.030664 5 C -0.028680 -0.037682 -0.031673 0.670216 4.922883 0.372521 6 C 0.362574 -0.028680 -0.028910 -0.030664 0.372521 5.040141 7 H 0.365523 -0.030315 0.002303 0.000788 0.003502 -0.032536 8 H -0.055424 0.361650 -0.035667 0.005225 0.000228 0.004287 9 H 0.006347 -0.049839 0.361989 -0.049158 0.006187 -0.000089 10 H -0.000089 0.006187 -0.049158 0.361989 -0.049839 0.006347 11 H 0.004287 0.000228 0.005225 -0.035667 0.361650 -0.055424 12 H -0.035419 0.001172 0.003193 -0.006257 -0.041581 0.360133 13 H 0.360133 -0.041581 -0.006257 0.003193 0.001172 -0.035419 14 H -0.032536 0.003502 0.000788 0.002303 -0.030315 0.365523 7 8 9 10 11 12 1 C 0.365523 -0.055424 0.006347 -0.000089 0.004287 -0.035419 2 C -0.030315 0.361650 -0.049839 0.006187 0.000228 0.001172 3 C 0.002303 -0.035667 0.361989 -0.049158 0.005225 0.003193 4 C 0.000788 0.005225 -0.049158 0.361989 -0.035667 -0.006257 5 C 0.003502 0.000228 0.006187 -0.049839 0.361650 -0.041581 6 C -0.032536 0.004287 -0.000089 0.006347 -0.055424 0.360133 7 H 0.600976 -0.004144 -0.000145 0.000009 -0.000150 -0.009093 8 H -0.004144 0.604629 -0.007564 -0.000167 0.000012 -0.000052 9 H -0.000145 -0.007564 0.615736 -0.005755 -0.000167 0.000013 10 H 0.000009 -0.000167 -0.005755 0.615736 -0.007564 -0.000180 11 H -0.000150 0.000012 -0.000167 -0.007564 0.604629 0.002235 12 H -0.009093 -0.000052 0.000013 -0.000180 0.002235 0.609705 13 H -0.037868 0.002235 -0.000180 0.000013 -0.000052 0.006400 14 H 0.001291 -0.000150 0.000009 -0.000145 -0.004144 -0.037868 13 14 1 C 0.360133 -0.032536 2 C -0.041581 0.003502 3 C -0.006257 0.000788 4 C 0.003193 0.002303 5 C 0.001172 -0.030315 6 C -0.035419 0.365523 7 H -0.037868 0.001291 8 H 0.002235 -0.000150 9 H -0.000180 0.000009 10 H 0.000013 -0.000145 11 H -0.000052 -0.004144 12 H 0.006400 -0.037868 13 H 0.609705 -0.009093 14 H -0.009093 0.600976 Mulliken charges: 1 1 C -0.299804 2 C -0.118590 3 C -0.116579 4 C -0.116579 5 C -0.118590 6 C -0.299804 7 H 0.139857 8 H 0.124902 9 H 0.122614 10 H 0.122614 11 H 0.124902 12 H 0.147600 13 H 0.147600 14 H 0.139857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012347 2 C 0.006312 3 C 0.006036 4 C 0.006035 5 C 0.006311 6 C -0.012347 Electronic spatial extent (au): = 510.8862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4271 Y= 0.0000 Z= 0.0000 Tot= 0.4271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1723 YY= -34.7571 ZZ= -38.5364 XY= 0.0000 XZ= 0.0000 YZ= -0.4014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6496 YY= 1.0649 ZZ= -2.7144 XY= 0.0000 XZ= 0.0000 YZ= -0.4014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6516 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6970 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9699 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9381 YYYY= -298.6133 ZZZZ= -58.1705 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -3.7722 ZZZX= 0.0000 ZZZY= 1.5748 XXYY= -104.0285 XXZZ= -65.0937 YYZZ= -66.6072 XXYZ= -2.9617 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183742557414D+02 E-N=-9.765328755889D+02 KE= 2.310708753740D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186314 15.882195 2 O -10.186114 15.887968 3 O -10.180675 15.878404 4 O -10.180672 15.878966 5 O -10.178198 15.878757 6 O -10.177878 15.886298 7 O -0.830327 1.424458 8 O -0.735720 1.479403 9 O -0.735359 1.570449 10 O -0.612200 1.435717 11 O -0.584457 1.399970 12 O -0.500033 0.935345 13 O -0.478351 1.209520 14 O -0.440835 1.001040 15 O -0.418710 1.378011 16 O -0.408694 1.207460 17 O -0.383883 1.203001 18 O -0.363571 1.065366 19 O -0.329085 1.375232 20 O -0.311829 1.340974 21 O -0.300693 1.026282 22 O -0.203262 1.190621 23 V -0.017221 1.267684 24 V 0.088369 1.114736 25 V 0.097532 1.112564 26 V 0.134133 0.915351 27 V 0.137030 1.050558 28 V 0.149969 1.000548 29 V 0.168543 1.266025 30 V 0.174858 1.226294 31 V 0.194415 1.177222 32 V 0.215988 1.086255 33 V 0.236949 1.438326 34 V 0.262636 1.660581 35 V 0.266448 1.448300 36 V 0.347014 1.431928 37 V 0.425144 1.886207 38 V 0.487093 1.512824 39 V 0.501536 1.712898 40 V 0.528906 1.953665 41 V 0.547234 1.768921 42 V 0.584226 2.162190 43 V 0.588172 1.974472 44 V 0.608500 2.152023 45 V 0.610806 2.059732 46 V 0.637009 2.108536 47 V 0.648273 2.478763 48 V 0.656059 2.009273 49 V 0.660839 2.312231 50 V 0.716964 2.239035 51 V 0.732907 2.198391 52 V 0.767211 2.557998 53 V 0.832926 2.604727 54 V 0.852427 2.738900 55 V 0.856901 2.493999 56 V 0.867435 2.719651 57 V 0.876733 2.633528 58 V 0.907058 2.702872 59 V 0.910149 2.464903 60 V 0.938464 2.609096 61 V 0.944792 2.675766 62 V 0.967988 2.497284 63 V 1.047095 2.081202 64 V 1.061009 2.261498 65 V 1.076219 2.200122 66 V 1.168201 2.278512 67 V 1.235530 2.286624 68 V 1.347863 2.475545 69 V 1.365622 2.406521 70 V 1.411416 2.460073 71 V 1.495019 2.629026 72 V 1.515411 2.709099 73 V 1.583389 2.714649 74 V 1.620526 2.786680 75 V 1.724171 3.066744 76 V 1.752422 2.802586 77 V 1.851476 3.071664 78 V 1.872323 3.152703 79 V 1.875435 3.142663 80 V 1.932647 3.326711 81 V 1.962079 3.504824 82 V 2.009072 3.468081 83 V 2.042818 3.295457 84 V 2.063852 3.407051 85 V 2.166108 3.491579 86 V 2.196686 3.570287 87 V 2.218120 3.541246 88 V 2.239631 3.489127 89 V 2.338386 3.661929 90 V 2.361828 3.714825 91 V 2.394770 3.749177 92 V 2.512840 3.905857 93 V 2.539932 4.147251 94 V 2.567504 3.887382 95 V 2.618567 4.105258 96 V 2.678649 4.283698 97 V 2.691518 4.611819 98 V 2.749290 4.433949 99 V 2.960230 4.843702 100 V 3.200301 4.949712 101 V 4.094927 10.158833 102 V 4.165671 10.207365 103 V 4.171313 10.224806 104 V 4.363744 10.191367 105 V 4.390757 10.252874 106 V 4.620207 10.358254 Total kinetic energy from orbitals= 2.310708753740D+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 0.008366231 0.000069911 0.004647027 2 6 -0.001481057 0.004598396 -0.003880436 3 6 0.001112439 -0.000082938 -0.001531240 4 6 0.001112341 0.000082557 0.001531187 5 6 -0.001481213 -0.004598295 0.003880459 6 6 0.008365582 -0.000069864 -0.004647427 7 1 -0.004447892 -0.002293970 0.004561672 8 1 -0.004402689 0.001335096 0.000323625 9 1 0.001296926 0.003305656 0.000443798 10 1 0.001297114 -0.003305597 -0.000443723 11 1 -0.004402749 -0.001334867 -0.000323749 12 1 -0.000443764 0.000076401 0.005050568 13 1 -0.000443737 -0.000076381 -0.005050422 14 1 -0.004447531 0.002293896 -0.004561338 ------------------------------------------------------------------- Cartesian Forces: Max 0.008366231 RMS 0.003375079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608419 RMS 0.002399948 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 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03852 0.05425 Eigenvalues --- 0.05796 0.09482 0.09545 0.09664 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21051 Eigenvalues --- 0.21195 0.21999 0.27769 0.31017 0.31645 Eigenvalues --- 0.32383 0.32383 0.32891 0.32891 0.35139 Eigenvalues --- 0.35139 0.35175 0.35175 0.35483 0.53753 Eigenvalues --- 0.55618 RFO step: Lambda=-2.16509718D-03 EMin= 5.33778081D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02475098 RMS(Int)= 0.00052298 Iteration 2 RMS(Cart)= 0.00054279 RMS(Int)= 0.00025690 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83810 0.00591 0.00000 0.01754 0.01754 2.85564 R2 2.91127 0.00332 0.00000 0.01026 0.01007 2.92135 R3 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R4 2.10149 -0.00499 0.00000 -0.01532 -0.01532 2.08617 R5 2.53660 -0.00180 0.00000 -0.00278 -0.00271 2.53388 R6 2.05392 0.00116 0.00000 0.00328 0.00328 2.05720 R7 2.76795 0.00394 0.00000 0.01202 0.01210 2.78005 R8 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R9 2.53660 -0.00180 0.00000 -0.00278 -0.00271 2.53388 R10 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R11 2.83810 0.00591 0.00000 0.01754 0.01754 2.85564 R12 2.05392 0.00116 0.00000 0.00328 0.00328 2.05720 R13 2.10149 -0.00499 0.00000 -0.01532 -0.01532 2.08617 R14 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 A1 1.97847 0.00002 0.00000 -0.00627 -0.00680 1.97168 A2 1.92587 -0.00071 0.00000 -0.00314 -0.00313 1.92275 A3 1.88457 0.00056 0.00000 0.00735 0.00770 1.89227 A4 1.90966 0.00067 0.00000 0.00591 0.00621 1.91587 A5 1.91222 0.00014 0.00000 0.00592 0.00590 1.91812 A6 1.84835 -0.00073 0.00000 -0.00999 -0.01006 1.83830 A7 2.12760 -0.00197 0.00000 -0.01439 -0.01467 2.11293 A8 2.01888 0.00546 0.00000 0.03439 0.03416 2.05304 A9 2.13626 -0.00351 0.00000 -0.02110 -0.02125 2.11501 A10 2.10496 0.00167 0.00000 0.00537 0.00525 2.11020 A11 2.13637 -0.00444 0.00000 -0.02485 -0.02498 2.11139 A12 2.04185 0.00276 0.00000 0.01955 0.01941 2.06126 A13 2.10496 0.00167 0.00000 0.00536 0.00525 2.11020 A14 2.04185 0.00276 0.00000 0.01955 0.01941 2.06126 A15 2.13637 -0.00444 0.00000 -0.02485 -0.02498 2.11139 A16 2.12760 -0.00197 0.00000 -0.01439 -0.01467 2.11293 A17 2.13626 -0.00351 0.00000 -0.02110 -0.02125 2.11501 A18 2.01888 0.00546 0.00000 0.03439 0.03416 2.05304 A19 1.97847 0.00002 0.00000 -0.00627 -0.00680 1.97168 A20 1.91222 0.00014 0.00000 0.00592 0.00590 1.91812 A21 1.90966 0.00067 0.00000 0.00591 0.00621 1.91587 A22 1.88457 0.00056 0.00000 0.00735 0.00770 1.89227 A23 1.92587 -0.00071 0.00000 -0.00314 -0.00313 1.92275 A24 1.84835 -0.00073 0.00000 -0.00999 -0.01006 1.83830 D1 0.40937 0.00057 0.00000 0.03971 0.03965 0.44903 D2 -2.76352 -0.00019 0.00000 0.00075 0.00034 -2.76317 D3 2.55813 0.00093 0.00000 0.04052 0.04051 2.59864 D4 -0.61476 0.00016 0.00000 0.00156 0.00120 -0.61356 D5 -1.71247 -0.00001 0.00000 0.03108 0.03115 -1.68132 D6 1.39783 -0.00078 0.00000 -0.00788 -0.00815 1.38967 D7 -0.57082 -0.00121 0.00000 -0.05991 -0.06019 -0.63101 D8 1.53546 -0.00039 0.00000 -0.05049 -0.05071 1.48476 D9 -2.72848 -0.00080 0.00000 -0.05582 -0.05595 -2.78442 D10 -2.72848 -0.00080 0.00000 -0.05582 -0.05595 -2.78442 D11 -0.62219 0.00002 0.00000 -0.04640 -0.04646 -0.66866 D12 1.39705 -0.00040 0.00000 -0.05174 -0.05170 1.34534 D13 1.53547 -0.00039 0.00000 -0.05049 -0.05071 1.48476 D14 -2.64144 0.00044 0.00000 -0.04107 -0.04122 -2.68266 D15 -0.62219 0.00002 0.00000 -0.04640 -0.04646 -0.66866 D16 -0.02726 0.00014 0.00000 0.00082 0.00094 -0.02632 D17 3.11695 -0.00058 0.00000 -0.03043 -0.02983 3.08713 D18 -3.13545 0.00079 0.00000 0.04141 0.04065 -3.09479 D19 0.00877 0.00008 0.00000 0.01015 0.00989 0.01866 D20 -0.18642 -0.00064 0.00000 -0.02390 -0.02416 -0.21058 D21 2.95269 0.00003 0.00000 0.00565 0.00568 2.95837 D22 2.95269 0.00003 0.00000 0.00565 0.00568 2.95837 D23 -0.19139 0.00069 0.00000 0.03520 0.03552 -0.15587 D24 -0.02727 0.00014 0.00000 0.00082 0.00094 -0.02632 D25 -3.13545 0.00079 0.00000 0.04141 0.04066 -3.09480 D26 3.11695 -0.00058 0.00000 -0.03043 -0.02982 3.08713 D27 0.00877 0.00008 0.00000 0.01016 0.00989 0.01866 D28 0.40938 0.00057 0.00000 0.03971 0.03965 0.44903 D29 -1.71247 -0.00001 0.00000 0.03108 0.03115 -1.68131 D30 2.55813 0.00093 0.00000 0.04052 0.04050 2.59864 D31 -2.76351 -0.00019 0.00000 0.00075 0.00034 -2.76317 D32 1.39783 -0.00078 0.00000 -0.00788 -0.00816 1.38967 D33 -0.61475 0.00016 0.00000 0.00156 0.00120 -0.61356 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.089236 0.001800 NO RMS Displacement 0.024885 0.001200 NO Predicted change in Energy=-1.133083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205848 0.747593 0.196372 2 6 0 -0.116810 1.427619 -0.071373 3 6 0 -1.260927 0.728915 -0.098740 4 6 0 -1.260929 -0.728911 0.098740 5 6 0 -0.116814 -1.427619 0.071373 6 6 0 1.205845 -0.747597 -0.196373 7 1 0 2.013081 1.269768 -0.331333 8 1 0 -0.115662 2.511407 -0.173849 9 1 0 -2.217370 1.226534 -0.241524 10 1 0 -2.217374 -1.226528 0.241524 11 1 0 -0.115670 -2.511407 0.173851 12 1 0 1.441952 -0.854231 -1.269496 13 1 0 1.441957 0.854227 1.269495 14 1 0 2.013078 -1.269775 0.331331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511140 0.000000 3 C 2.484435 1.340873 0.000000 4 C 2.876558 2.447156 1.471141 0.000000 5 C 2.548844 2.858804 2.447156 1.340873 0.000000 6 C 1.545911 2.548844 2.876557 2.484435 1.511141 7 H 1.096707 2.151495 3.326522 3.859900 3.460423 8 H 2.234836 1.088622 2.120035 3.447550 3.946652 9 H 3.484186 2.117012 1.087564 2.203253 3.399230 10 H 3.951915 3.399230 2.203253 1.087564 2.117012 11 H 3.516816 3.946651 3.447550 2.120035 1.088622 12 H 2.184114 3.011989 3.344035 3.032052 2.134586 13 H 1.103952 2.134586 3.032054 3.344037 3.011990 14 H 2.177064 3.460423 3.859900 3.326523 2.151496 6 7 8 9 10 6 C 0.000000 7 H 2.177064 0.000000 8 H 3.516816 2.469416 0.000000 9 H 3.951915 4.231625 2.464275 0.000000 10 H 3.484186 4.945342 4.308350 2.500169 0.000000 11 H 2.234836 4.368533 5.034834 4.308350 2.464275 12 H 1.103952 2.391174 3.867056 4.333237 3.976487 13 H 2.184115 1.749717 2.693634 3.976488 4.333239 14 H 1.096707 2.624577 4.368533 4.945342 4.231626 11 12 13 14 11 H 0.000000 12 H 2.693635 0.000000 13 H 3.867056 3.060279 0.000000 14 H 2.469416 1.749717 2.391175 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 1.201730 -0.745866 -0.202823 2 6 0 -0.120926 -1.428183 0.059038 3 6 0 -1.265045 -0.729744 0.092440 4 6 0 -1.265051 0.729734 -0.092439 5 6 0 -0.120938 1.428182 -0.059038 6 6 0 1.201723 0.745875 0.202824 7 1 0 2.008965 -1.272578 0.320351 8 1 0 -0.119776 -2.512815 0.152148 9 1 0 -2.221487 -1.228580 0.230919 10 1 0 -2.221497 1.228562 -0.230919 11 1 0 -0.119796 2.512814 -0.152150 12 1 0 1.437830 0.843236 1.276828 13 1 0 1.437839 -0.843225 -1.276827 14 1 0 2.008955 1.272595 -0.320350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298768 5.0256411 2.6433437 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 218.1171826847 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001395 0.000000 -0.000005 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) = -233.418612217 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 0.000712303 -0.000841636 0.000507666 2 6 0.001763482 0.000969015 -0.000027321 3 6 -0.001306314 -0.002750385 0.001184316 4 6 -0.001306391 0.002750399 -0.001184295 5 6 0.001763600 -0.000968975 0.000027370 6 6 0.000712196 0.000841608 -0.000507726 7 1 0.000366556 -0.000382367 -0.000025194 8 1 -0.000939455 -0.000383442 -0.000531182 9 1 0.000188442 0.000495322 -0.000199961 10 1 0.000188447 -0.000495311 0.000199959 11 1 -0.000939439 0.000383429 0.000531128 12 1 -0.000784981 0.000558178 0.000216227 13 1 -0.000785012 -0.000558192 -0.000216206 14 1 0.000366565 0.000382356 0.000025220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750399 RMS 0.000953321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060830 RMS 0.000496796 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5644D-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 --- 0.00506 0.01271 0.01480 0.01641 0.01993 Eigenvalues --- 0.02067 0.02348 0.03715 0.03921 0.05403 Eigenvalues --- 0.05905 0.09464 0.09517 0.09751 0.12181 Eigenvalues --- 0.13961 0.15957 0.15996 0.15998 0.20852 Eigenvalues --- 0.21215 0.21999 0.28136 0.30895 0.31008 Eigenvalues --- 0.32238 0.32383 0.32891 0.33077 0.35138 Eigenvalues --- 0.35139 0.35175 0.35191 0.37431 0.53750 Eigenvalues --- 0.56302 RFO step: Lambda=-2.35539507D-04 EMin= 5.05580178D-03 Quartic linear search produced a step of 0.10495. Iteration 1 RMS(Cart)= 0.02026198 RMS(Int)= 0.00023500 Iteration 2 RMS(Cart)= 0.00026216 RMS(Int)= 0.00007364 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R2 2.92135 -0.00140 0.00106 -0.00654 -0.00556 2.91578 R3 2.07248 0.00010 -0.00209 0.00061 -0.00149 2.07099 R4 2.08617 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R5 2.53388 0.00108 -0.00028 0.00241 0.00216 2.53605 R6 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 R7 2.78005 -0.00206 0.00127 -0.00562 -0.00428 2.77577 R8 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R9 2.53388 0.00108 -0.00028 0.00241 0.00216 2.53605 R10 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R11 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R12 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 R13 2.08617 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R14 2.07248 0.00010 -0.00209 0.00061 -0.00149 2.07099 A1 1.97168 -0.00007 -0.00071 -0.00594 -0.00695 1.96473 A2 1.92275 0.00034 -0.00033 0.00656 0.00630 1.92905 A3 1.89227 0.00000 0.00081 -0.00158 -0.00069 1.89158 A4 1.91587 -0.00041 0.00065 -0.00197 -0.00119 1.91468 A5 1.91812 -0.00011 0.00062 -0.00211 -0.00146 1.91666 A6 1.83830 0.00028 -0.00106 0.00587 0.00477 1.84306 A7 2.11293 0.00010 -0.00154 -0.00216 -0.00386 2.10907 A8 2.05304 0.00099 0.00358 0.00777 0.01139 2.06442 A9 2.11501 -0.00108 -0.00223 -0.00563 -0.00782 2.10719 A10 2.11020 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A11 2.11139 -0.00052 -0.00262 -0.00274 -0.00536 2.10603 A12 2.06126 0.00059 0.00204 0.00425 0.00629 2.06755 A13 2.11020 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A14 2.06126 0.00059 0.00204 0.00425 0.00629 2.06755 A15 2.11139 -0.00052 -0.00262 -0.00274 -0.00536 2.10603 A16 2.11293 0.00010 -0.00154 -0.00216 -0.00386 2.10907 A17 2.11501 -0.00108 -0.00223 -0.00563 -0.00782 2.10719 A18 2.05304 0.00099 0.00358 0.00777 0.01138 2.06442 A19 1.97168 -0.00007 -0.00071 -0.00594 -0.00695 1.96473 A20 1.91812 -0.00011 0.00062 -0.00211 -0.00146 1.91666 A21 1.91587 -0.00041 0.00065 -0.00197 -0.00119 1.91468 A22 1.89227 0.00000 0.00081 -0.00158 -0.00069 1.89158 A23 1.92275 0.00034 -0.00033 0.00656 0.00630 1.92905 A24 1.83830 0.00028 -0.00106 0.00587 0.00477 1.84306 D1 0.44903 0.00023 0.00416 0.02718 0.03132 0.48034 D2 -2.76317 0.00026 0.00004 0.02654 0.02651 -2.73666 D3 2.59864 -0.00010 0.00425 0.02526 0.02948 2.62811 D4 -0.61356 -0.00008 0.00013 0.02463 0.02467 -0.58890 D5 -1.68132 0.00042 0.00327 0.03489 0.03819 -1.64313 D6 1.38967 0.00044 -0.00086 0.03426 0.03338 1.42305 D7 -0.63101 -0.00006 -0.00632 -0.03347 -0.03979 -0.67080 D8 1.48476 -0.00019 -0.00532 -0.04105 -0.04640 1.43836 D9 -2.78442 -0.00014 -0.00587 -0.03630 -0.04216 -2.82658 D10 -2.78442 -0.00014 -0.00587 -0.03630 -0.04216 -2.82658 D11 -0.66866 -0.00027 -0.00488 -0.04387 -0.04876 -0.71742 D12 1.34534 -0.00022 -0.00543 -0.03913 -0.04453 1.30082 D13 1.48476 -0.00019 -0.00532 -0.04105 -0.04640 1.43836 D14 -2.68266 -0.00031 -0.00433 -0.04862 -0.05300 -2.73566 D15 -0.66866 -0.00027 -0.00488 -0.04387 -0.04876 -0.71742 D16 -0.02632 -0.00010 0.00010 -0.00959 -0.00947 -0.03579 D17 3.08713 0.00011 -0.00313 -0.00011 -0.00317 3.08396 D18 -3.09479 -0.00021 0.00427 -0.00949 -0.00532 -3.10012 D19 0.01866 0.00000 0.00104 0.00000 0.00097 0.01963 D20 -0.21058 0.00020 -0.00254 0.00024 -0.00230 -0.21288 D21 2.95837 0.00002 0.00060 -0.00888 -0.00828 2.95009 D22 2.95837 0.00002 0.00060 -0.00888 -0.00828 2.95009 D23 -0.15587 -0.00017 0.00373 -0.01799 -0.01426 -0.17013 D24 -0.02632 -0.00010 0.00010 -0.00959 -0.00947 -0.03579 D25 -3.09480 -0.00021 0.00427 -0.00948 -0.00532 -3.10012 D26 3.08713 0.00011 -0.00313 -0.00011 -0.00317 3.08396 D27 0.01866 0.00000 0.00104 0.00000 0.00097 0.01963 D28 0.44903 0.00023 0.00416 0.02718 0.03132 0.48034 D29 -1.68131 0.00042 0.00327 0.03489 0.03819 -1.64312 D30 2.59864 -0.00010 0.00425 0.02526 0.02947 2.62811 D31 -2.76317 0.00026 0.00004 0.02654 0.02651 -2.73666 D32 1.38967 0.00044 -0.00086 0.03426 0.03338 1.42305 D33 -0.61356 -0.00008 0.00013 0.02462 0.02467 -0.58889 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066533 0.001800 NO RMS Displacement 0.020306 0.001200 NO Predicted change in Energy=-1.308046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206485 0.743262 0.206747 2 6 0 -0.112399 1.425787 -0.080577 3 6 0 -1.257904 0.727020 -0.104132 4 6 0 -1.257906 -0.727016 0.104132 5 6 0 -0.112403 -1.425786 0.080577 6 6 0 1.206482 -0.743266 -0.206748 7 1 0 2.027596 1.266652 -0.296126 8 1 0 -0.118496 2.507774 -0.196806 9 1 0 -2.210715 1.228658 -0.258059 10 1 0 -2.210719 -1.228652 0.258059 11 1 0 -0.118504 -2.507774 0.196807 12 1 0 1.415546 -0.831090 -1.285610 13 1 0 1.415550 0.831086 1.285609 14 1 0 2.027592 -1.266659 0.296124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512564 0.000000 3 C 2.483973 1.342018 0.000000 4 C 2.871493 2.445580 1.468875 0.000000 5 C 2.541684 2.856123 2.445580 1.342018 0.000000 6 C 1.542967 2.541684 2.871493 2.483973 1.512564 7 H 1.095920 2.156702 3.335052 3.863863 3.459874 8 H 2.243197 1.088230 2.116111 3.442773 3.943334 9 H 3.482658 2.115015 1.087743 2.205377 3.400539 10 H 3.945676 3.400539 2.205377 1.087743 2.115015 11 H 3.510688 3.943333 3.442773 2.116111 1.088230 12 H 2.179317 2.979968 3.312240 3.014890 2.134189 13 H 1.102435 2.134189 3.014890 3.312241 2.979969 14 H 2.173014 3.459874 3.863863 3.335052 2.156702 6 7 8 9 10 6 C 0.000000 7 H 2.173013 0.000000 8 H 3.510688 2.481121 0.000000 9 H 3.945676 4.238652 2.453012 0.000000 10 H 3.482658 4.949442 4.306411 2.510926 0.000000 11 H 2.243197 4.369785 5.030970 4.306411 2.453012 12 H 1.102435 2.398792 3.832335 4.295136 3.961157 13 H 2.179317 1.751057 2.713326 3.961158 4.295137 14 H 1.095920 2.601619 4.369785 4.949442 4.238652 11 12 13 14 11 H 0.000000 12 H 2.713326 0.000000 13 H 3.832336 3.061698 0.000000 14 H 2.481121 1.751057 2.398793 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 1.200531 -0.740566 -0.216206 2 6 0 -0.118352 -1.426698 0.062396 3 6 0 -1.263857 -0.728289 0.094856 4 6 0 -1.263861 0.728283 -0.094856 5 6 0 -0.118359 1.426697 -0.062396 6 6 0 1.200528 0.740572 0.216206 7 1 0 2.021643 -1.270322 0.279954 8 1 0 -0.124448 -2.510080 0.164823 9 1 0 -2.216668 -1.231850 0.242376 10 1 0 -2.216674 1.231839 -0.242376 11 1 0 -0.124461 2.510079 -0.164824 12 1 0 1.409592 0.814636 1.296099 13 1 0 1.409597 -0.814629 -1.296099 14 1 0 2.021637 1.270332 -0.279954 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416677 5.0270842 2.6532589 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 218.2682594443 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001346 0.000000 0.000001 Ang= -0.15 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) = -233.418800672 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486498 -0.000197854 -0.000561575 2 6 0.000970154 0.000333809 0.000302770 3 6 -0.000602952 -0.001279229 0.000243883 4 6 -0.000602956 0.001279251 -0.000243870 5 6 0.000970177 -0.000333783 -0.000302779 6 6 -0.000486470 0.000197845 0.000561607 7 1 0.000444814 0.000176560 -0.000156507 8 1 -0.000001078 -0.000162753 -0.000296709 9 1 0.000011183 -0.000045855 -0.000118351 10 1 0.000011170 0.000045849 0.000118354 11 1 -0.000001073 0.000162727 0.000296699 12 1 -0.000335621 0.000335795 -0.000639756 13 1 -0.000335635 -0.000335815 0.000639745 14 1 0.000444786 -0.000176546 0.000156489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279251 RMS 0.000478785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028564 RMS 0.000245874 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= -1.88D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3611D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.01274 0.01474 0.01633 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05908 0.09304 0.09440 0.09775 0.12118 Eigenvalues --- 0.15937 0.15951 0.15998 0.16154 0.20716 Eigenvalues --- 0.21135 0.21999 0.28054 0.30996 0.31659 Eigenvalues --- 0.32383 0.32872 0.32891 0.34525 0.35139 Eigenvalues --- 0.35146 0.35175 0.35211 0.37809 0.53714 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52299788D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85041 -0.85041 Iteration 1 RMS(Cart)= 0.03159122 RMS(Int)= 0.00054866 Iteration 2 RMS(Cart)= 0.00061975 RMS(Int)= 0.00017607 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R2 2.91578 -0.00049 -0.00473 -0.00039 -0.00529 2.91050 R3 2.07099 0.00049 -0.00126 0.00148 0.00022 2.07120 R4 2.08330 0.00054 -0.00244 0.00293 0.00049 2.08379 R5 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R6 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R7 2.77577 -0.00103 -0.00364 -0.00067 -0.00415 2.77162 R8 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R9 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R10 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R11 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R12 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R13 2.08330 0.00054 -0.00244 0.00293 0.00049 2.08379 R14 2.07099 0.00049 -0.00126 0.00148 0.00022 2.07121 A1 1.96473 0.00004 -0.00591 -0.00397 -0.01061 1.95412 A2 1.92905 0.00000 0.00536 0.00085 0.00643 1.93548 A3 1.89158 0.00003 -0.00059 -0.00023 -0.00069 1.89089 A4 1.91468 -0.00007 -0.00101 0.00306 0.00234 1.91702 A5 1.91666 -0.00017 -0.00125 -0.00164 -0.00280 1.91386 A6 1.84306 0.00017 0.00405 0.00227 0.00622 1.84928 A7 2.10907 -0.00003 -0.00328 -0.00348 -0.00715 2.10191 A8 2.06442 0.00007 0.00968 0.00013 0.01000 2.07442 A9 2.10719 -0.00004 -0.00665 0.00356 -0.00289 2.10430 A10 2.10940 -0.00005 -0.00068 -0.00100 -0.00187 2.10753 A11 2.10603 0.00005 -0.00456 0.00157 -0.00290 2.10313 A12 2.06755 0.00000 0.00535 -0.00069 0.00475 2.07230 A13 2.10940 -0.00005 -0.00068 -0.00100 -0.00187 2.10753 A14 2.06755 0.00000 0.00535 -0.00069 0.00475 2.07230 A15 2.10603 0.00005 -0.00456 0.00157 -0.00290 2.10313 A16 2.10907 -0.00003 -0.00328 -0.00348 -0.00715 2.10191 A17 2.10719 -0.00004 -0.00665 0.00356 -0.00289 2.10430 A18 2.06442 0.00007 0.00968 0.00013 0.01000 2.07442 A19 1.96473 0.00004 -0.00591 -0.00397 -0.01061 1.95412 A20 1.91666 -0.00017 -0.00124 -0.00164 -0.00280 1.91386 A21 1.91468 -0.00007 -0.00101 0.00306 0.00234 1.91702 A22 1.89158 0.00003 -0.00059 -0.00023 -0.00069 1.89089 A23 1.92905 0.00000 0.00536 0.00085 0.00643 1.93548 A24 1.84306 0.00017 0.00405 0.00227 0.00622 1.84928 D1 0.48034 0.00007 0.02663 0.01533 0.04186 0.52221 D2 -2.73666 0.00014 0.02254 0.01863 0.04111 -2.69555 D3 2.62811 0.00000 0.02507 0.01708 0.04201 2.67012 D4 -0.58890 0.00008 0.02098 0.02038 0.04126 -0.54764 D5 -1.64313 0.00023 0.03248 0.02013 0.05262 -1.59051 D6 1.42305 0.00030 0.02839 0.02343 0.05187 1.47492 D7 -0.67080 -0.00012 -0.03384 -0.02652 -0.06032 -0.73112 D8 1.43836 -0.00017 -0.03946 -0.03062 -0.07010 1.36826 D9 -2.82658 -0.00010 -0.03585 -0.02707 -0.06286 -2.88944 D10 -2.82658 -0.00010 -0.03585 -0.02707 -0.06286 -2.88944 D11 -0.71742 -0.00014 -0.04147 -0.03116 -0.07264 -0.79007 D12 1.30082 -0.00007 -0.03787 -0.02761 -0.06540 1.23542 D13 1.43836 -0.00017 -0.03946 -0.03062 -0.07010 1.36826 D14 -2.73566 -0.00021 -0.04507 -0.03471 -0.07989 -2.81555 D15 -0.71742 -0.00014 -0.04147 -0.03116 -0.07264 -0.79007 D16 -0.03579 0.00006 -0.00805 0.00718 -0.00085 -0.03664 D17 3.08396 0.00007 -0.00270 0.00041 -0.00225 3.08171 D18 -3.10012 -0.00002 -0.00453 0.00396 -0.00064 -3.10076 D19 0.01963 -0.00002 0.00083 -0.00282 -0.00203 0.01760 D20 -0.21288 -0.00007 -0.00196 -0.01994 -0.02182 -0.23470 D21 2.95009 -0.00008 -0.00704 -0.01334 -0.02035 2.92973 D22 2.95009 -0.00008 -0.00704 -0.01334 -0.02035 2.92973 D23 -0.17013 -0.00009 -0.01213 -0.00674 -0.01889 -0.18902 D24 -0.03579 0.00006 -0.00805 0.00719 -0.00085 -0.03664 D25 -3.10012 -0.00002 -0.00453 0.00396 -0.00064 -3.10076 D26 3.08396 0.00007 -0.00270 0.00041 -0.00225 3.08171 D27 0.01963 -0.00002 0.00083 -0.00282 -0.00203 0.01760 D28 0.48034 0.00007 0.02663 0.01533 0.04186 0.52221 D29 -1.64312 0.00023 0.03248 0.02012 0.05262 -1.59051 D30 2.62811 0.00000 0.02507 0.01708 0.04201 2.67012 D31 -2.73666 0.00014 0.02254 0.01863 0.04111 -2.69555 D32 1.42305 0.00030 0.02839 0.02343 0.05187 1.47492 D33 -0.58889 0.00008 0.02098 0.02038 0.04125 -0.54764 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.104370 0.001800 NO RMS Displacement 0.031712 0.001200 NO Predicted change in Energy=-9.079623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204550 0.737098 0.222963 2 6 0 -0.105489 1.423725 -0.093214 3 6 0 -1.252208 0.723942 -0.117030 4 6 0 -1.252210 -0.723938 0.117030 5 6 0 -0.105493 -1.423725 0.093213 6 6 0 1.204547 -0.737102 -0.222965 7 1 0 2.045027 1.265988 -0.240895 8 1 0 -0.113053 2.503034 -0.229588 9 1 0 -2.201799 1.225833 -0.289347 10 1 0 -2.201803 -1.225826 0.289348 11 1 0 -0.113060 -2.503034 0.229587 12 1 0 1.373086 -0.795453 -1.311138 13 1 0 1.373090 0.795449 1.311137 14 1 0 2.045023 -1.265995 0.240894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512490 0.000000 3 C 2.480207 1.343588 0.000000 4 C 2.860336 2.443692 1.466677 0.000000 5 C 2.530258 2.853546 2.443692 1.343588 0.000000 6 C 1.540169 2.530258 2.860335 2.480207 1.512490 7 H 1.096034 2.161344 3.343788 3.867776 3.459902 8 H 2.249313 1.087917 2.115541 3.439647 3.940012 9 H 3.479158 2.114746 1.087801 2.206461 3.400148 10 H 3.932012 3.400149 2.206461 1.087801 2.114746 11 H 3.497799 3.940012 3.439647 2.115541 1.087917 12 H 2.174991 2.931600 3.259851 2.989475 2.133805 13 H 1.102693 2.133805 2.989475 3.259851 2.931600 14 H 2.172349 3.459902 3.867776 3.343788 2.161344 6 7 8 9 10 6 C 0.000000 7 H 2.172349 0.000000 8 H 3.497799 2.487513 0.000000 9 H 3.932012 4.247293 2.449015 0.000000 10 H 3.479158 4.952359 4.305412 2.519032 0.000000 11 H 2.249313 4.368550 5.027083 4.305412 2.449015 12 H 1.102693 2.417947 3.776027 4.231958 3.940382 13 H 2.174991 1.755481 2.738303 3.940382 4.231957 14 H 1.096034 2.577413 4.368550 4.952359 4.247293 11 12 13 14 11 H 0.000000 12 H 2.738302 0.000000 13 H 3.776027 3.067132 0.000000 14 H 2.487513 1.755481 2.417947 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 1.196169 -0.732628 -0.237246 2 6 0 -0.113870 -1.425268 0.065528 3 6 0 -1.260588 -0.726078 0.102939 4 6 0 -1.260589 0.726077 -0.102940 5 6 0 -0.113871 1.425268 -0.065528 6 6 0 1.196169 0.732629 0.237246 7 1 0 2.036646 -1.270433 0.216247 8 1 0 -0.121435 -2.507023 0.180902 9 1 0 -2.210180 -1.231222 0.265471 10 1 0 -2.210181 1.231220 -0.265471 11 1 0 -0.121437 2.507023 -0.180902 12 1 0 1.364708 0.769822 1.326348 13 1 0 1.364709 -0.769821 -1.326348 14 1 0 2.036645 1.270435 -0.216247 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529749 5.0396920 2.6713749 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 218.5266708673 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002166 0.000000 0.000001 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) = -233.418898587 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000397986 0.000127951 -0.000847840 2 6 -0.000398569 -0.000265774 0.000297387 3 6 0.000200995 0.000500334 0.000099006 4 6 0.000201026 -0.000500319 -0.000099006 5 6 -0.000398601 0.000265770 -0.000297379 6 6 -0.000397909 -0.000127945 0.000847862 7 1 0.000150712 0.000224864 -0.000061556 8 1 0.000463406 -0.000026512 -0.000108677 9 1 -0.000146803 -0.000376767 -0.000094679 10 1 -0.000146813 0.000376757 0.000094673 11 1 0.000463404 0.000026502 0.000108689 12 1 0.000128225 0.000193608 -0.000517776 13 1 0.000128227 -0.000193614 0.000517760 14 1 0.000150686 -0.000224857 0.000061536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847862 RMS 0.000331724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519641 RMS 0.000189654 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= -9.79D-05 DEPred=-9.08D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 9.0163D-01 7.9297D-01 Trust test= 1.08D+00 RLast= 2.64D-01 DXMaxT set to 7.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.01277 0.01456 0.01630 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17843 0.20517 Eigenvalues --- 0.21006 0.21999 0.27906 0.30973 0.31594 Eigenvalues --- 0.32383 0.32891 0.32925 0.35087 0.35139 Eigenvalues --- 0.35175 0.35180 0.35460 0.37351 0.53656 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.59381627D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20129 -0.49415 0.29286 Iteration 1 RMS(Cart)= 0.00262928 RMS(Int)= 0.00004125 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00004081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85819 -0.00025 -0.00082 0.00044 -0.00035 2.85784 R2 2.91050 -0.00015 0.00057 -0.00130 -0.00070 2.90980 R3 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R4 2.08379 0.00052 0.00094 0.00043 0.00136 2.08515 R5 2.53901 -0.00007 -0.00004 -0.00014 -0.00020 2.53881 R6 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R7 2.77162 0.00007 0.00042 -0.00010 0.00027 2.77189 R8 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R9 2.53901 -0.00007 -0.00004 -0.00014 -0.00020 2.53881 R10 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R11 2.85819 -0.00025 -0.00082 0.00044 -0.00035 2.85784 R12 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R13 2.08379 0.00052 0.00094 0.00043 0.00136 2.08515 R14 2.07121 0.00025 0.00048 -0.00001 0.00047 2.07167 A1 1.95412 0.00005 -0.00010 -0.00013 -0.00006 1.95405 A2 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93534 A3 1.89089 0.00009 0.00006 0.00110 0.00114 1.89202 A4 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A5 1.91386 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A6 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 A7 2.10191 0.00001 -0.00031 0.00033 0.00010 2.10202 A8 2.07442 -0.00045 -0.00132 -0.00104 -0.00241 2.07201 A9 2.10430 0.00044 0.00171 0.00102 0.00267 2.10698 A10 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A11 2.10313 0.00042 0.00098 0.00160 0.00256 2.10569 A12 2.07230 -0.00038 -0.00089 -0.00132 -0.00222 2.07008 A13 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A14 2.07230 -0.00038 -0.00089 -0.00132 -0.00222 2.07008 A15 2.10313 0.00042 0.00098 0.00160 0.00256 2.10569 A16 2.10191 0.00001 -0.00031 0.00033 0.00010 2.10202 A17 2.10430 0.00044 0.00171 0.00102 0.00267 2.10698 A18 2.07442 -0.00045 -0.00132 -0.00104 -0.00241 2.07201 A19 1.95412 0.00005 -0.00010 -0.00013 -0.00006 1.95405 A20 1.91386 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A21 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A22 1.89089 0.00009 0.00006 0.00110 0.00114 1.89202 A23 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93534 A24 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 D1 0.52221 -0.00005 -0.00074 0.00073 0.00000 0.52221 D2 -2.69555 0.00003 0.00051 0.00531 0.00583 -2.68972 D3 2.67012 0.00004 -0.00018 0.00155 0.00140 2.67152 D4 -0.54764 0.00012 0.00108 0.00613 0.00724 -0.54040 D5 -1.59051 0.00008 -0.00059 0.00261 0.00201 -1.58850 D6 1.47492 0.00017 0.00066 0.00719 0.00784 1.48276 D7 -0.73112 0.00003 -0.00049 -0.00003 -0.00054 -0.73166 D8 1.36826 0.00005 -0.00052 -0.00011 -0.00063 1.36763 D9 -2.88944 0.00002 -0.00031 -0.00085 -0.00118 -2.89062 D10 -2.88944 0.00002 -0.00031 -0.00085 -0.00118 -2.89062 D11 -0.79007 0.00004 -0.00034 -0.00093 -0.00126 -0.79133 D12 1.23542 0.00000 -0.00012 -0.00167 -0.00181 1.23360 D13 1.36826 0.00005 -0.00052 -0.00011 -0.00063 1.36763 D14 -2.81555 0.00007 -0.00056 -0.00018 -0.00072 -2.81626 D15 -0.79007 0.00004 -0.00034 -0.00093 -0.00126 -0.79133 D16 -0.03664 0.00003 0.00260 -0.00149 0.00110 -0.03554 D17 3.08171 0.00006 0.00048 0.00397 0.00444 3.08615 D18 -3.10076 -0.00001 0.00143 -0.00606 -0.00462 -3.10538 D19 0.01760 0.00002 -0.00069 -0.00061 -0.00129 0.01631 D20 -0.23470 -0.00002 -0.00372 0.00207 -0.00168 -0.23637 D21 2.92973 -0.00006 -0.00167 -0.00333 -0.00501 2.92473 D22 2.92973 -0.00006 -0.00167 -0.00333 -0.00501 2.92473 D23 -0.18902 -0.00010 0.00037 -0.00872 -0.00834 -0.19736 D24 -0.03664 0.00003 0.00260 -0.00149 0.00110 -0.03554 D25 -3.10076 -0.00001 0.00143 -0.00606 -0.00462 -3.10538 D26 3.08171 0.00006 0.00048 0.00396 0.00444 3.08615 D27 0.01760 0.00002 -0.00069 -0.00061 -0.00129 0.01631 D28 0.52221 -0.00005 -0.00075 0.00073 0.00000 0.52221 D29 -1.59051 0.00008 -0.00059 0.00261 0.00201 -1.58850 D30 2.67012 0.00004 -0.00018 0.00155 0.00140 2.67152 D31 -2.69555 0.00003 0.00051 0.00531 0.00583 -2.68972 D32 1.47492 0.00017 0.00066 0.00719 0.00784 1.48276 D33 -0.54764 0.00012 0.00108 0.00613 0.00724 -0.54040 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.007474 0.001800 NO RMS Displacement 0.002631 0.001200 NO Predicted change in Energy=-7.091326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203953 0.736685 0.223692 2 6 0 -0.105822 1.423583 -0.092094 3 6 0 -1.252528 0.724022 -0.116985 4 6 0 -1.252530 -0.724019 0.116986 5 6 0 -0.105826 -1.423583 0.092094 6 6 0 1.203950 -0.736689 -0.223693 7 1 0 2.044796 1.267074 -0.238373 8 1 0 -0.109792 2.502395 -0.232343 9 1 0 -2.202858 1.223167 -0.292938 10 1 0 -2.202861 -1.223161 0.292939 11 1 0 -0.109799 -2.502395 0.232342 12 1 0 1.372364 -0.791498 -1.312802 13 1 0 1.372367 0.791494 1.312801 14 1 0 2.044792 -1.267081 0.238371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512302 0.000000 3 C 2.480024 1.343480 0.000000 4 C 2.859956 2.443532 1.466821 0.000000 5 C 2.529742 2.853118 2.443532 1.343480 0.000000 6 C 1.539800 2.529742 2.859956 2.480024 1.512302 7 H 1.096282 2.161261 3.343947 3.868215 3.460350 8 H 2.247582 1.087898 2.117017 3.440585 3.939363 9 H 3.479932 2.116144 1.087765 2.205152 3.398688 10 H 3.930925 3.398688 2.205152 1.087765 2.116144 11 H 3.495377 3.939363 3.440585 2.117017 1.087898 12 H 2.173596 2.929462 3.258348 2.989801 2.135020 13 H 1.103415 2.135020 2.989801 3.258348 2.929461 14 H 2.173086 3.460350 3.868215 3.343947 2.161261 6 7 8 9 10 6 C 0.000000 7 H 2.173086 0.000000 8 H 3.495377 2.483607 0.000000 9 H 3.930925 4.248231 2.453777 0.000000 10 H 3.479932 4.952389 4.305419 2.515507 0.000000 11 H 2.247582 4.367236 5.026317 4.305419 2.453777 12 H 1.103415 2.417495 3.770134 4.228618 3.942965 13 H 2.173596 1.756268 2.740702 3.942965 4.228618 14 H 1.096282 2.578609 4.367236 4.952389 4.248231 11 12 13 14 11 H 0.000000 12 H 2.740702 0.000000 13 H 3.770134 3.065885 0.000000 14 H 2.483607 1.756268 2.417495 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 1.195856 -0.732207 -0.237949 2 6 0 -0.113919 -1.425102 0.064447 3 6 0 -1.260624 -0.726155 0.102911 4 6 0 -1.260624 0.726155 -0.102911 5 6 0 -0.113919 1.425102 -0.064447 6 6 0 1.195856 0.732207 0.237949 7 1 0 2.036699 -1.271465 0.213735 8 1 0 -0.117891 -2.506433 0.183730 9 1 0 -2.210955 -1.228619 0.269144 10 1 0 -2.210955 1.228619 -0.269144 11 1 0 -0.117891 2.506433 -0.183730 12 1 0 1.364270 0.765867 1.327916 13 1 0 1.364270 -0.765867 -1.327916 14 1 0 2.036699 1.271465 -0.213735 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546171 5.0394856 2.6722477 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 218.5397271288 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 0.000000 0.000000 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) = -233.418910131 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 -0.000102803 -0.000004632 -0.000040759 2 6 -0.000189250 -0.000104799 0.000034782 3 6 0.000162065 0.000291463 -0.000132012 4 6 0.000162073 -0.000291455 0.000132010 5 6 -0.000189259 0.000104789 -0.000034795 6 6 -0.000102779 0.000004635 0.000040770 7 1 0.000017741 0.000077340 -0.000016644 8 1 0.000147948 -0.000002600 0.000011443 9 1 -0.000051634 -0.000110684 -0.000010088 10 1 -0.000051637 0.000110682 0.000010090 11 1 0.000147948 0.000002597 -0.000011435 12 1 0.000015923 -0.000015081 -0.000131711 13 1 0.000015929 0.000015081 0.000131710 14 1 0.000017735 -0.000077336 0.000016638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291463 RMS 0.000109184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150481 RMS 0.000063824 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= -1.15D-05 DEPred=-7.09D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.3336D+00 7.3381D-02 Trust test= 1.63D+00 RLast= 2.45D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01329 0.01632 0.01979 Eigenvalues --- 0.02214 0.02344 0.03810 0.04203 0.05462 Eigenvalues --- 0.06006 0.09203 0.09329 0.09685 0.12029 Eigenvalues --- 0.12770 0.15956 0.15980 0.15998 0.20518 Eigenvalues --- 0.20957 0.21999 0.28088 0.30972 0.31625 Eigenvalues --- 0.32383 0.32416 0.32891 0.33340 0.35139 Eigenvalues --- 0.35140 0.35175 0.35213 0.37291 0.53654 Eigenvalues --- 0.56033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.14232314D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13577 0.01722 -0.32955 0.17655 Iteration 1 RMS(Cart)= 0.00221984 RMS(Int)= 0.00001987 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00001974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R2 2.90980 0.00005 0.00008 -0.00020 -0.00010 2.90970 R3 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R4 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R5 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R6 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R7 2.77189 0.00014 0.00016 0.00036 0.00050 2.77239 R8 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R9 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R10 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R11 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R12 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 A1 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A2 1.93534 -0.00005 -0.00015 -0.00021 -0.00039 1.93495 A3 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A4 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A5 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A6 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A7 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A8 2.07201 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A9 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 A10 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A11 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A12 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A13 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A14 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A15 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A16 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A17 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 A18 2.07201 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A19 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A20 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A21 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A22 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A23 1.93534 -0.00005 -0.00015 -0.00021 -0.00039 1.93495 A24 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 D1 0.52221 0.00001 0.00088 0.00099 0.00187 0.52408 D2 -2.68972 0.00002 0.00240 0.00106 0.00347 -2.68625 D3 2.67152 0.00002 0.00141 0.00036 0.00178 2.67331 D4 -0.54040 0.00003 0.00294 0.00043 0.00338 -0.53702 D5 -1.58850 -0.00001 0.00158 0.00039 0.00196 -1.58654 D6 1.48276 0.00000 0.00311 0.00046 0.00355 1.48632 D7 -0.73166 -0.00005 -0.00228 -0.00137 -0.00366 -0.73532 D8 1.36763 -0.00003 -0.00262 -0.00091 -0.00353 1.36410 D9 -2.89062 -0.00001 -0.00233 -0.00072 -0.00307 -2.89369 D10 -2.89062 -0.00001 -0.00233 -0.00072 -0.00307 -2.89369 D11 -0.79133 0.00001 -0.00268 -0.00026 -0.00293 -0.79426 D12 1.23360 0.00003 -0.00239 -0.00007 -0.00247 1.23113 D13 1.36763 -0.00003 -0.00262 -0.00091 -0.00353 1.36410 D14 -2.81626 -0.00001 -0.00296 -0.00044 -0.00339 -2.81966 D15 -0.79133 0.00001 -0.00268 -0.00026 -0.00293 -0.79426 D16 -0.03554 0.00003 0.00169 0.00006 0.00175 -0.03379 D17 3.08615 0.00000 0.00082 0.00027 0.00108 3.08723 D18 -3.10538 0.00003 0.00021 0.00000 0.00022 -3.10516 D19 0.01631 0.00000 -0.00066 0.00021 -0.00045 0.01586 D20 -0.23637 -0.00007 -0.00316 -0.00064 -0.00381 -0.24018 D21 2.92473 -0.00004 -0.00233 -0.00085 -0.00318 2.92154 D22 2.92473 -0.00004 -0.00233 -0.00085 -0.00318 2.92154 D23 -0.19736 -0.00001 -0.00150 -0.00106 -0.00256 -0.19991 D24 -0.03554 0.00003 0.00169 0.00006 0.00175 -0.03379 D25 -3.10538 0.00003 0.00021 0.00000 0.00022 -3.10516 D26 3.08615 0.00000 0.00082 0.00027 0.00108 3.08723 D27 0.01631 0.00000 -0.00066 0.00021 -0.00045 0.01586 D28 0.52221 0.00001 0.00088 0.00099 0.00187 0.52408 D29 -1.58850 -0.00001 0.00158 0.00039 0.00196 -1.58654 D30 2.67152 0.00002 0.00141 0.00036 0.00178 2.67331 D31 -2.68972 0.00002 0.00240 0.00106 0.00347 -2.68625 D32 1.48276 0.00000 0.00311 0.00046 0.00355 1.48632 D33 -0.54040 0.00003 0.00294 0.00043 0.00338 -0.53702 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006415 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-1.684971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203473 0.736275 0.224950 2 6 0 -0.105633 1.423485 -0.092333 3 6 0 -1.252183 0.723949 -0.118254 4 6 0 -1.252185 -0.723945 0.118255 5 6 0 -0.105638 -1.423485 0.092333 6 6 0 1.203470 -0.736279 -0.224951 7 1 0 2.044960 1.267687 -0.234979 8 1 0 -0.107805 2.502093 -0.234049 9 1 0 -2.202880 1.221686 -0.296168 10 1 0 -2.202883 -1.221679 0.296169 11 1 0 -0.107813 -2.502093 0.234049 12 1 0 1.370183 -0.789189 -1.314705 13 1 0 1.370186 0.789185 1.314703 14 1 0 2.044956 -1.267693 0.234977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512179 0.000000 3 C 2.479553 1.343354 0.000000 4 C 2.859000 2.443438 1.467084 0.000000 5 C 2.529016 2.852954 2.443438 1.343354 0.000000 6 C 1.539749 2.529016 2.859000 2.479553 1.512179 7 H 1.096373 2.160943 3.343715 3.868144 3.460435 8 H 2.246830 1.087880 2.117736 3.441082 3.939124 9 H 3.480003 2.116770 1.087759 2.204778 3.397983 10 H 3.929621 3.397983 2.204778 1.087759 2.116770 11 H 3.493792 3.939124 3.441082 2.117736 1.087880 12 H 2.173792 2.927141 3.255439 2.989054 2.135446 13 H 1.103700 2.135446 2.989054 3.255439 2.927141 14 H 2.173496 3.460435 3.868144 3.343715 2.160943 6 7 8 9 10 6 C 0.000000 7 H 2.173496 0.000000 8 H 3.493792 2.481564 0.000000 9 H 3.929621 4.248530 2.456143 0.000000 10 H 3.480003 4.952094 4.305457 2.514139 0.000000 11 H 2.246830 4.366424 5.026032 4.305457 2.456143 12 H 1.103700 2.419065 3.766272 4.224667 3.943192 13 H 2.173792 1.756644 2.741742 3.943192 4.224667 14 H 1.096373 2.578568 4.366424 4.952094 4.248530 11 12 13 14 11 H 0.000000 12 H 2.741741 0.000000 13 H 3.766272 3.066766 0.000000 14 H 2.481564 1.756644 2.419065 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 1.195364 -0.731700 -0.239422 2 6 0 -0.113743 -1.425029 0.064252 3 6 0 -1.260292 -0.726137 0.103960 4 6 0 -1.260291 0.726138 -0.103960 5 6 0 -0.113743 1.425029 -0.064252 6 6 0 1.195364 0.731699 0.239422 7 1 0 2.036851 -1.272077 0.209941 8 1 0 -0.115917 -2.506221 0.184677 9 1 0 -2.210989 -1.227283 0.272027 10 1 0 -2.210989 1.227284 -0.272027 11 1 0 -0.115916 2.506221 -0.184677 12 1 0 1.362077 0.763115 1.330007 13 1 0 1.362077 -0.763116 -1.330007 14 1 0 2.036851 1.272076 -0.209941 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548320 5.0408665 2.6736372 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 218.5575851959 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000000 0.000000 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) = -233.418911809 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 0.000044754 -0.000043602 0.000053049 2 6 -0.000053387 0.000003558 -0.000023461 3 6 0.000029993 0.000091500 -0.000009580 4 6 0.000029994 -0.000091500 0.000009580 5 6 -0.000053388 -0.000003562 0.000023461 6 6 0.000044753 0.000043602 -0.000053050 7 1 -0.000007117 0.000006416 0.000005701 8 1 0.000000044 0.000007393 0.000005662 9 1 -0.000004109 -0.000007435 -0.000001986 10 1 -0.000004109 0.000007435 0.000001986 11 1 0.000000043 -0.000007392 -0.000005661 12 1 -0.000010178 0.000001122 0.000033623 13 1 -0.000010177 -0.000001120 -0.000033623 14 1 -0.000007117 -0.000006417 -0.000005701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091500 RMS 0.000031636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070186 RMS 0.000013913 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= -1.68D-06 DEPred=-1.68D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.3336D+00 4.7440D-02 Trust test= 9.96D-01 RLast= 1.58D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01334 0.01634 0.01974 Eigenvalues --- 0.02229 0.02345 0.03814 0.04223 0.05462 Eigenvalues --- 0.05996 0.09005 0.09324 0.09583 0.12024 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20944 0.21999 0.28068 0.30970 0.31656 Eigenvalues --- 0.32383 0.32891 0.32983 0.33237 0.35138 Eigenvalues --- 0.35139 0.35175 0.35214 0.38124 0.53650 Eigenvalues --- 0.55702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.62292493D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25617 -0.28778 0.01578 0.05177 -0.03595 Iteration 1 RMS(Cart)= 0.00075467 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R2 2.90970 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R3 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R4 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R5 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R6 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R7 2.77239 0.00007 0.00003 0.00018 0.00022 2.77261 R8 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R9 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R10 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R13 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R14 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 A1 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A2 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A3 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A4 1.91875 0.00001 0.00002 0.00013 0.00015 1.91890 A5 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A6 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A9 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A10 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A11 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A12 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A13 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A14 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A15 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A16 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A17 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A18 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A19 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A20 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A21 1.91875 0.00001 0.00002 0.00013 0.00015 1.91890 A22 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A23 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 0.52408 0.00000 0.00094 0.00007 0.00101 0.52509 D2 -2.68625 0.00000 0.00101 -0.00007 0.00093 -2.68532 D3 2.67331 0.00001 0.00081 0.00023 0.00103 2.67433 D4 -0.53702 0.00000 0.00087 0.00008 0.00095 -0.53608 D5 -1.58654 0.00000 0.00098 0.00020 0.00118 -1.58536 D6 1.48632 0.00000 0.00104 0.00005 0.00109 1.48741 D7 -0.73532 -0.00001 -0.00140 -0.00011 -0.00150 -0.73682 D8 1.36410 -0.00001 -0.00144 -0.00019 -0.00163 1.36247 D9 -2.89369 0.00000 -0.00127 -0.00016 -0.00143 -2.89512 D10 -2.89369 0.00000 -0.00127 -0.00016 -0.00143 -2.89512 D11 -0.79426 0.00000 -0.00132 -0.00025 -0.00156 -0.79582 D12 1.23113 0.00000 -0.00114 -0.00022 -0.00136 1.22977 D13 1.36410 -0.00001 -0.00144 -0.00019 -0.00163 1.36247 D14 -2.81966 0.00000 -0.00149 -0.00027 -0.00176 -2.82142 D15 -0.79426 0.00000 -0.00132 -0.00025 -0.00156 -0.79582 D16 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D17 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D18 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D19 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 D20 -0.24018 0.00000 -0.00066 0.00005 -0.00061 -0.24079 D21 2.92154 0.00000 -0.00063 0.00000 -0.00064 2.92091 D22 2.92154 0.00000 -0.00063 0.00000 -0.00064 2.92091 D23 -0.19991 0.00000 -0.00061 -0.00006 -0.00067 -0.20058 D24 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D25 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D26 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D27 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 D28 0.52408 0.00000 0.00094 0.00007 0.00101 0.52509 D29 -1.58654 0.00000 0.00098 0.00020 0.00118 -1.58536 D30 2.67331 0.00001 0.00081 0.00023 0.00103 2.67433 D31 -2.68625 0.00000 0.00101 -0.00007 0.00093 -2.68532 D32 1.48632 0.00000 0.00104 0.00005 0.00109 1.48741 D33 -0.53702 0.00000 0.00087 0.00008 0.00095 -0.53608 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002526 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-4.906986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203427 0.736107 0.225357 2 6 0 -0.105502 1.423483 -0.092648 3 6 0 -1.252035 0.723951 -0.118601 4 6 0 -1.252037 -0.723948 0.118601 5 6 0 -0.105507 -1.423483 0.092648 6 6 0 1.203424 -0.736111 -0.225359 7 1 0 2.045269 1.267755 -0.233642 8 1 0 -0.107535 2.502048 -0.234744 9 1 0 -2.202734 1.221493 -0.297052 10 1 0 -2.202738 -1.221486 0.297053 11 1 0 -0.107543 -2.502048 0.234744 12 1 0 1.369225 -0.788336 -1.315232 13 1 0 1.369228 0.788332 1.315230 14 1 0 2.045265 -1.267761 0.233640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512253 0.000000 3 C 2.479465 1.343337 0.000000 4 C 2.858751 2.443486 1.467200 0.000000 5 C 2.528784 2.852989 2.443486 1.343337 0.000000 6 C 1.539666 2.528784 2.858751 2.479465 1.512253 7 H 1.096371 2.161007 3.343826 3.868227 3.460500 8 H 2.246967 1.087887 2.117781 3.441190 3.939160 9 H 3.480006 2.116828 1.087760 2.204843 3.397959 10 H 3.929284 3.397959 2.204843 1.087760 2.116828 11 H 3.493477 3.939160 3.441190 2.117781 1.087887 12 H 2.173668 2.926034 3.254219 2.988484 2.135502 13 H 1.103649 2.135502 2.988484 3.254219 2.926034 14 H 2.173534 3.460500 3.868227 3.343826 2.161007 6 7 8 9 10 6 C 0.000000 7 H 2.173534 0.000000 8 H 3.493477 2.481542 0.000000 9 H 3.929284 4.248729 2.456331 0.000000 10 H 3.480006 4.952123 4.305507 2.514182 0.000000 11 H 2.246967 4.366395 5.026072 4.305507 2.456331 12 H 1.103649 2.419583 3.764957 4.223150 3.942841 13 H 2.173667 1.756668 2.742276 3.942841 4.223150 14 H 1.096371 2.578216 4.366395 4.952123 4.248729 11 12 13 14 11 H 0.000000 12 H 2.742276 0.000000 13 H 3.764957 3.066791 0.000000 14 H 2.481542 1.756668 2.419583 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 1.195265 -0.731482 -0.239952 2 6 0 -0.113665 -1.425044 0.064320 3 6 0 -1.260196 -0.726165 0.104180 4 6 0 -1.260196 0.726165 -0.104180 5 6 0 -0.113665 1.425044 -0.064320 6 6 0 1.195265 0.731482 0.239952 7 1 0 2.037107 -1.272154 0.208383 8 1 0 -0.115700 -2.506222 0.184939 9 1 0 -2.210896 -1.227156 0.272702 10 1 0 -2.210896 1.227156 -0.272702 11 1 0 -0.115699 2.506222 -0.184939 12 1 0 1.361066 0.762021 1.330649 13 1 0 1.361066 -0.762022 -1.330649 14 1 0 2.037107 1.272154 -0.208383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 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 218.5609075097 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000000 0.000000 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=0.25D-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 0.000018208 -0.000010419 0.000007079 2 6 -0.000016441 0.000000113 0.000000897 3 6 0.000007636 0.000016240 -0.000001086 4 6 0.000007636 -0.000016240 0.000001085 5 6 -0.000016441 -0.000000114 -0.000000898 6 6 0.000018208 0.000010418 -0.000007078 7 1 -0.000005456 -0.000000651 0.000000995 8 1 -0.000001308 -0.000000281 0.000003137 9 1 -0.000001275 -0.000001960 0.000001840 10 1 -0.000001275 0.000001961 -0.000001840 11 1 -0.000001308 0.000000282 -0.000003137 12 1 -0.000001365 -0.000001971 0.000004145 13 1 -0.000001364 0.000001972 -0.000004144 14 1 -0.000005456 0.000000651 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018208 RMS 0.000007429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012303 RMS 0.000003186 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= -6.33D-08 DEPred=-4.91D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.05D-03 DXMaxT set to 7.93D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01962 Eigenvalues --- 0.02260 0.02345 0.03815 0.04200 0.05462 Eigenvalues --- 0.06011 0.08890 0.09322 0.09409 0.12022 Eigenvalues --- 0.12095 0.15937 0.15958 0.15998 0.20503 Eigenvalues --- 0.20981 0.21999 0.28051 0.30970 0.31335 Eigenvalues --- 0.32316 0.32383 0.32891 0.33390 0.35017 Eigenvalues --- 0.35139 0.35159 0.35175 0.35427 0.53649 Eigenvalues --- 0.54542 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: 1.07267 -0.08488 0.00852 -0.00345 0.00714 Iteration 1 RMS(Cart)= 0.00020887 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R2 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R3 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R4 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R5 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R6 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R7 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 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 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A2 1.93495 0.00000 -0.00004 -0.00001 -0.00005 1.93489 A3 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A4 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A5 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A6 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A9 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A10 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A11 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A12 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A13 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A14 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A15 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A16 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A17 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A18 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A21 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A22 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A23 1.93495 0.00000 -0.00004 -0.00001 -0.00005 1.93489 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 0.52509 0.00000 -0.00025 -0.00002 -0.00026 0.52483 D2 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D3 2.67433 0.00000 -0.00025 -0.00002 -0.00027 2.67406 D4 -0.53608 0.00000 -0.00029 0.00002 -0.00027 -0.53635 D5 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D6 1.48741 0.00000 -0.00036 0.00002 -0.00034 1.48707 D7 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D8 1.36247 0.00000 0.00043 0.00000 0.00042 1.36290 D9 -2.89512 0.00000 0.00039 0.00004 0.00042 -2.89469 D10 -2.89512 0.00000 0.00039 0.00004 0.00042 -2.89469 D11 -0.79582 0.00000 0.00045 0.00001 0.00046 -0.79537 D12 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D13 1.36247 0.00000 0.00043 0.00000 0.00042 1.36290 D14 -2.82142 0.00000 0.00049 -0.00003 0.00046 -2.82096 D15 -0.79582 0.00000 0.00045 0.00001 0.00046 -0.79537 D16 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D17 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D18 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D19 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D20 -0.24079 0.00000 0.00016 -0.00002 0.00015 -0.24064 D21 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D22 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D23 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D24 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D25 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D26 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D27 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D28 0.52509 0.00000 -0.00025 -0.00002 -0.00026 0.52483 D29 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D30 2.67433 0.00000 -0.00025 -0.00002 -0.00027 2.67406 D31 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D32 1.48741 0.00000 -0.00036 0.00002 -0.00034 1.48707 D33 -0.53608 0.00000 -0.00029 0.00002 -0.00027 -0.53635 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.677716D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1036 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.8644 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.4323 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9451 -DE/DX = 0.0 ! ! A5 A(6,1,13) 109.5317 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.405 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.6676 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.8079 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.7261 -DE/DX = 0.0 ! ! A12 A(4,3,9) 118.5486 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A14 A(3,4,10) 118.5486 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.7261 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.405 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.8079 -DE/DX = 0.0 ! ! A18 A(6,5,11) 118.6676 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.5317 -DE/DX = 0.0 ! ! A21 A(1,6,14) 109.9451 -DE/DX = 0.0 ! ! A22 A(5,6,12) 108.4323 -DE/DX = 0.0 ! ! A23 A(5,6,14) 110.8644 -DE/DX = 0.0 ! ! A24 A(12,6,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0855 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -153.8575 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 153.2281 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -30.715 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -90.8345 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) 85.2224 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -42.2168 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 78.0638 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -165.8779 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -165.8779 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -45.5973 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 70.4609 -DE/DX = 0.0 ! ! D13 D(13,1,6,5) 78.0638 -DE/DX = 0.0 ! ! D14 D(13,1,6,12) -161.6556 -DE/DX = 0.0 ! ! D15 D(13,1,6,14) -45.5973 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.9342 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 176.8888 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -177.906 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -13.7961 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 167.3558 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 167.3558 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) -11.4924 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -1.9342 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -177.906 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 176.8888 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0855 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -90.8345 -DE/DX = 0.0 ! ! D30 D(4,5,6,14) 153.2281 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -153.8575 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 85.2224 -DE/DX = 0.0 ! ! D33 D(11,5,6,14) -30.715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203427 0.736107 0.225357 2 6 0 -0.105502 1.423483 -0.092648 3 6 0 -1.252035 0.723951 -0.118601 4 6 0 -1.252037 -0.723948 0.118601 5 6 0 -0.105507 -1.423483 0.092648 6 6 0 1.203424 -0.736111 -0.225359 7 1 0 2.045269 1.267755 -0.233642 8 1 0 -0.107535 2.502048 -0.234744 9 1 0 -2.202734 1.221493 -0.297052 10 1 0 -2.202738 -1.221486 0.297053 11 1 0 -0.107543 -2.502048 0.234744 12 1 0 1.369225 -0.788336 -1.315232 13 1 0 1.369228 0.788332 1.315230 14 1 0 2.045265 -1.267761 0.233640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512253 0.000000 3 C 2.479465 1.343337 0.000000 4 C 2.858751 2.443486 1.467200 0.000000 5 C 2.528784 2.852989 2.443486 1.343337 0.000000 6 C 1.539666 2.528784 2.858751 2.479465 1.512253 7 H 1.096371 2.161007 3.343826 3.868227 3.460500 8 H 2.246967 1.087887 2.117781 3.441190 3.939160 9 H 3.480006 2.116828 1.087760 2.204843 3.397959 10 H 3.929284 3.397959 2.204843 1.087760 2.116828 11 H 3.493477 3.939160 3.441190 2.117781 1.087887 12 H 2.173668 2.926034 3.254219 2.988484 2.135502 13 H 1.103649 2.135502 2.988484 3.254219 2.926034 14 H 2.173534 3.460500 3.868227 3.343826 2.161007 6 7 8 9 10 6 C 0.000000 7 H 2.173534 0.000000 8 H 3.493477 2.481542 0.000000 9 H 3.929284 4.248729 2.456331 0.000000 10 H 3.480006 4.952123 4.305507 2.514182 0.000000 11 H 2.246967 4.366395 5.026072 4.305507 2.456331 12 H 1.103649 2.419583 3.764957 4.223150 3.942841 13 H 2.173667 1.756668 2.742276 3.942841 4.223150 14 H 1.096371 2.578216 4.366395 4.952123 4.248729 11 12 13 14 11 H 0.000000 12 H 2.742276 0.000000 13 H 3.764957 3.066791 0.000000 14 H 2.481542 1.756668 2.419583 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 1.195265 -0.731482 -0.239952 2 6 0 -0.113665 -1.425044 0.064320 3 6 0 -1.260196 -0.726165 0.104180 4 6 0 -1.260196 0.726165 -0.104180 5 6 0 -0.113665 1.425044 -0.064320 6 6 0 1.195265 0.731482 0.239952 7 1 0 2.037107 -1.272154 0.208383 8 1 0 -0.115700 -2.506222 0.184939 9 1 0 -2.210896 -1.227156 0.272702 10 1 0 -2.210896 1.227156 -0.272702 11 1 0 -0.115699 2.506222 -0.184939 12 1 0 1.361066 0.762021 1.330649 13 1 0 1.361066 -0.762022 -1.330649 14 1 0 2.037107 1.272154 -0.208383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 ********************************************************************** 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 -- -0.01710 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 0.48783 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 1.94359 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 0.70173 0.70184 -0.02280 -0.02494 0.00257 2 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 6 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 7 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 15 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 16 2 C 1S 0.02271 0.02480 0.69230 0.69417 -0.11409 17 2S 0.00084 0.00113 0.03444 0.03454 -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 -0.01049 -0.01073 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 -0.00638 -0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 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 0.00112 0.00184 0.11374 0.10151 0.69262 32 2S -0.00011 0.00020 0.00516 0.00470 0.03442 33 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 37 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 38 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 39 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 40 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 42 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 45 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 46 4 C 1S 0.00112 -0.00184 0.11374 -0.10150 0.69262 47 2S -0.00011 -0.00020 0.00516 -0.00470 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 C 1S 0.02271 -0.02480 0.69234 -0.69413 -0.11409 62 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 63 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 64 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 65 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 66 3S 0.00313 -0.00423 -0.01049 0.01073 0.00523 67 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 68 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 69 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 70 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 71 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 72 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 73 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 74 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 75 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 76 6 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 77 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 78 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 79 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 80 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 81 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 82 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 83 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 84 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 85 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 86 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 87 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 88 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 89 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 90 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 91 7 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 92 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 93 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 94 2S 0.00037 0.00020 0.00095 0.00109 0.00008 95 9 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 96 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 97 10 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 98 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 99 11 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 100 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 101 12 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 102 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00186 -0.08894 -0.11096 -0.06272 -0.10245 2 2S 0.00027 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0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 92 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 93 8 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 94 2S 0.00073 0.00001 0.00241 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 97 10 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 98 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 99 11 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 100 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 101 12 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 102 2S 0.00317 0.00127 0.00006 0.06228 -0.00265 103 13 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 104 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 105 14 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 106 2S 0.00795 0.03430 0.01458 0.01045 0.00285 86 87 88 89 90 86 4YY 0.00120 87 4ZZ -0.00020 0.00192 88 4XY 0.00000 0.00000 0.00130 89 4XZ 0.00000 0.00000 0.00000 0.00072 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 91 7 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 92 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 100 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 101 12 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 102 2S -0.00250 0.00708 0.00000 0.00012 0.00001 103 13 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 104 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 105 14 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 106 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 91 92 93 94 95 91 7 H 1S 0.21525 92 2S 0.11367 0.15703 93 8 H 1S -0.00001 -0.00067 0.21637 94 2S -0.00064 -0.00284 0.11352 0.15729 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00114 0.21739 96 2S 0.00000 -0.00014 -0.00103 -0.00584 0.11592 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00016 -0.00068 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00118 -0.00487 0.00000 0.00003 0.00000 103 13 H 1S -0.00046 -0.00741 0.00000 0.00020 0.00000 104 2S -0.00766 -0.02222 0.00021 0.00213 0.00000 105 14 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 106 2S -0.00005 0.00002 0.00000 -0.00014 0.00000 96 97 98 99 100 96 2S 0.16574 97 10 H 1S -0.00068 0.21739 98 2S -0.00373 0.11592 0.16574 99 11 H 1S 0.00000 -0.00002 -0.00103 0.21637 100 2S -0.00016 -0.00114 -0.00584 0.11352 0.15729 101 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00020 102 2S 0.00001 0.00000 -0.00017 0.00021 0.00213 103 13 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 104 2S -0.00017 0.00000 0.00001 0.00000 0.00003 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00064 106 2S 0.00001 0.00000 -0.00014 -0.00067 -0.00284 101 102 103 104 105 101 12 H 1S 0.21337 102 2S 0.11382 0.16548 103 13 H 1S 0.00000 0.00047 0.21337 104 2S 0.00047 0.00576 0.11382 0.16548 105 14 H 1S -0.00046 -0.00766 -0.00002 -0.00118 0.21525 106 2S -0.00741 -0.02222 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 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 1.99184 32 2S 0.70864 33 2PX 0.75978 34 2PY 0.73306 35 2PZ 0.57774 36 3S 0.50231 37 3PX 0.20188 38 3PY 0.20061 39 3PZ 0.43060 40 4XX 0.01005 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99184 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 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74277 64 2PY 0.73833 65 2PZ 0.56638 66 3S 0.53291 67 3PX 0.18346 68 3PY 0.23508 69 3PZ 0.41582 70 4XX 0.00014 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00951 74 4XZ 0.00646 75 4YZ 0.00195 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70624 79 2PY 0.69363 80 2PZ 0.71189 81 3S 0.59795 82 3PX 0.30105 83 3PY 0.25606 84 3PZ 0.33246 85 4XX 0.00163 86 4YY -0.00285 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00561 90 4YZ 0.00492 91 7 H 1S 0.53050 92 2S 0.32998 93 8 H 1S 0.53225 94 2S 0.34174 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.52574 102 2S 0.32476 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.371965 -0.035436 -0.027372 -0.028050 0.372943 2 C 0.371965 4.934231 0.665112 -0.032211 -0.039849 -0.028050 3 C -0.035436 0.665112 4.826546 0.435980 -0.032211 -0.027372 4 C -0.027372 -0.032211 0.435980 4.826546 0.665112 -0.035436 5 C -0.028050 -0.039849 -0.032211 0.665112 4.934231 0.371965 6 C 0.372943 -0.028050 -0.027372 -0.035436 0.371965 5.031065 7 H 0.364904 -0.029602 0.003142 0.000777 0.003799 -0.032908 8 H -0.051529 0.361438 -0.035830 0.005068 0.000278 0.003777 9 H 0.006482 -0.050021 0.361585 -0.047882 0.005827 -0.000093 10 H -0.000093 0.005827 -0.047882 0.361585 -0.050021 0.006482 11 H 0.003777 0.000278 0.005068 -0.035830 0.361438 -0.051529 12 H -0.036899 0.001472 0.003809 -0.007369 -0.041263 0.359875 13 H 0.359875 -0.041263 -0.007369 0.003809 0.001472 -0.036899 14 H -0.032908 0.003799 0.000777 0.003142 -0.029602 0.364904 7 8 9 10 11 12 1 C 0.364904 -0.051529 0.006482 -0.000093 0.003777 -0.036899 2 C -0.029602 0.361438 -0.050021 0.005827 0.000278 0.001472 3 C 0.003142 -0.035830 0.361585 -0.047882 0.005068 0.003809 4 C 0.000777 0.005068 -0.047882 0.361585 -0.035830 -0.007369 5 C 0.003799 0.000278 0.005827 -0.050021 0.361438 -0.041263 6 C -0.032908 0.003777 -0.000093 0.006482 -0.051529 0.359875 7 H 0.599606 -0.004162 -0.000148 0.000009 -0.000140 -0.006978 8 H -0.004162 0.600692 -0.008026 -0.000167 0.000013 0.000035 9 H -0.000148 -0.008026 0.614979 -0.005102 -0.000167 0.000007 10 H 0.000009 -0.000167 -0.005102 0.614979 -0.008026 -0.000178 11 H -0.000140 0.000013 -0.000167 -0.008026 0.600692 0.002542 12 H -0.006978 0.000035 0.000007 -0.000178 0.002542 0.606489 13 H -0.037742 0.002542 -0.000178 0.000007 0.000035 0.006698 14 H -0.000081 -0.000140 0.000009 -0.000148 -0.004162 -0.037742 13 14 1 C 0.359875 -0.032908 2 C -0.041263 0.003799 3 C -0.007369 0.000777 4 C 0.003809 0.003142 5 C 0.001472 -0.029602 6 C -0.036899 0.364904 7 H -0.037742 -0.000081 8 H 0.002542 -0.000140 9 H -0.000178 0.000009 10 H 0.000007 -0.000148 11 H 0.000035 -0.004162 12 H 0.006698 -0.037742 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.123125 3 C -0.115919 4 C -0.115919 5 C -0.123125 6 C -0.298724 7 H 0.139525 8 H 0.126011 9 H 0.122729 10 H 0.122729 11 H 0.126011 12 H 0.149503 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C 0.002886 3 C 0.006810 4 C 0.006810 5 C 0.002886 6 C -0.009696 Electronic spatial extent (au): = 508.2424 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= -305.8891 YYYY= -295.4452 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= 2.185609075097D+02 E-N=-9.769112581538D+02 KE= 2.310703017138D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404181 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 1.270645 30 V 0.173890 1.208533 31 V 0.194521 1.184217 32 V 0.212149 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467271 36 V 0.342131 1.413705 37 V 0.408896 1.816896 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953124 41 V 0.552171 1.763348 42 V 0.582335 1.938947 43 V 0.586189 2.105784 44 V 0.601589 2.225637 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 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851675 2.756100 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912474 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506160 63 V 1.063318 2.192685 64 V 1.066504 2.232264 65 V 1.086371 2.133933 66 V 1.166673 2.259556 67 V 1.250754 2.325892 68 V 1.345362 2.443752 69 V 1.385946 2.442057 70 V 1.410979 2.481267 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578982 2.734067 74 V 1.598497 2.740593 75 V 1.703702 2.741710 76 V 1.727590 3.076559 77 V 1.852887 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 3.402464 83 V 2.036411 3.319203 84 V 2.054974 3.426339 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 3.649375 90 V 2.383351 3.764996 91 V 2.389472 3.743274 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895592 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552067 98 V 2.744467 4.443223 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157295 102 V 4.160966 10.201534 103 V 4.172066 10.226326 104 V 4.373298 10.217893 105 V 4.386616 10.231130 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703017138D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H8|OHC15|23-Jan- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full||Title Card Required||0,1|C,1.2034265264,0.7361 073768,0.225357265|C,-0.105502471,1.4234829946,-0.0926479844|C,-1.2520 346797,0.7239514192,-0.1186009359|C,-1.2520368326,-0.72394771,0.118601 2619|C,-0.1055067965,-1.4234828178,0.0926475607|C,1.2034241189,-0.7361 112351,-0.2253585181|H,2.045269205,1.2677550519,-0.2336418295|H,-0.107 5354301,2.5020484006,-0.2347442092|H,-2.202734202,1.2214931004,-0.2970 524279|H,-2.2027377723,-1.2214864685,0.2970533525|H,-0.1075429928,-2.5 020482227,0.2347437533|H,1.3692248236,-0.7883359365,-1.3152315733|H,1. 3692280615,0.7883315443,1.315230219|H,2.0452654417,-1.2677614972,0.233 6400659||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.541 e-009|RMSF=7.429e-006|Dipole=0.1485163,-0.0000002,0.|Quadrupole=1.1522 419,0.8935515,-2.0457934,-0.0000005,-0.0000016,-0.3570205|PG=C01 [X(C6 H8)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:48:57 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\cyclohexadiene_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2034265264,0.7361073768,0.225357265 C,0,-0.105502471,1.4234829946,-0.0926479844 C,0,-1.2520346797,0.7239514192,-0.1186009359 C,0,-1.2520368326,-0.72394771,0.1186012619 C,0,-0.1055067965,-1.4234828178,0.0926475607 C,0,1.2034241189,-0.7361112351,-0.2253585181 H,0,2.045269205,1.2677550519,-0.2336418295 H,0,-0.1075354301,2.5020484006,-0.2347442092 H,0,-2.202734202,1.2214931004,-0.2970524279 H,0,-2.2027377723,-1.2214864685,0.2970533525 H,0,-0.1075429928,-2.5020482227,0.2347437533 H,0,1.3692248236,-0.7883359365,-1.3152315733 H,0,1.3692280615,0.7883315443,1.315230219 H,0,2.0452654417,-1.2677614972,0.2336400659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1036 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4672 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.8644 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.4323 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9451 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 109.5317 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.9696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.405 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.6676 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.8079 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7151 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.7261 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 118.5486 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.7151 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 118.5486 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.7261 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.405 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.8079 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 118.6676 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 109.5317 calculate D2E/DX2 analytically ! ! A21 A(1,6,14) 109.9451 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 108.4323 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 110.8644 calculate D2E/DX2 analytically ! ! A24 A(12,6,14) 105.9696 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0855 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -153.8575 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 153.2281 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -30.715 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -90.8345 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,8) 85.2224 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -42.2168 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 78.0638 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -165.8779 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -165.8779 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -45.5973 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 70.4609 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,5) 78.0638 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,12) -161.6556 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,14) -45.5973 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.9342 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 176.8888 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -177.906 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 0.917 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -13.7961 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 167.3558 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) 167.3558 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) -11.4924 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -1.9342 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -177.906 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) 176.8888 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 0.917 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0855 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -90.8345 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,14) 153.2281 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -153.8575 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 85.2224 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,14) -30.715 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 1.203427 0.736107 0.225357 2 6 0 -0.105502 1.423483 -0.092648 3 6 0 -1.252035 0.723951 -0.118601 4 6 0 -1.252037 -0.723948 0.118601 5 6 0 -0.105507 -1.423483 0.092648 6 6 0 1.203424 -0.736111 -0.225359 7 1 0 2.045269 1.267755 -0.233642 8 1 0 -0.107535 2.502048 -0.234744 9 1 0 -2.202734 1.221493 -0.297052 10 1 0 -2.202738 -1.221486 0.297053 11 1 0 -0.107543 -2.502048 0.234744 12 1 0 1.369225 -0.788336 -1.315232 13 1 0 1.369228 0.788332 1.315230 14 1 0 2.045265 -1.267761 0.233640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512253 0.000000 3 C 2.479465 1.343337 0.000000 4 C 2.858751 2.443486 1.467200 0.000000 5 C 2.528784 2.852989 2.443486 1.343337 0.000000 6 C 1.539666 2.528784 2.858751 2.479465 1.512253 7 H 1.096371 2.161007 3.343826 3.868227 3.460500 8 H 2.246967 1.087887 2.117781 3.441190 3.939160 9 H 3.480006 2.116828 1.087760 2.204843 3.397959 10 H 3.929284 3.397959 2.204843 1.087760 2.116828 11 H 3.493477 3.939160 3.441190 2.117781 1.087887 12 H 2.173668 2.926034 3.254219 2.988484 2.135502 13 H 1.103649 2.135502 2.988484 3.254219 2.926034 14 H 2.173534 3.460500 3.868227 3.343826 2.161007 6 7 8 9 10 6 C 0.000000 7 H 2.173534 0.000000 8 H 3.493477 2.481542 0.000000 9 H 3.929284 4.248729 2.456331 0.000000 10 H 3.480006 4.952123 4.305507 2.514182 0.000000 11 H 2.246967 4.366395 5.026072 4.305507 2.456331 12 H 1.103649 2.419583 3.764957 4.223150 3.942841 13 H 2.173667 1.756668 2.742276 3.942841 4.223150 14 H 1.096371 2.578216 4.366395 4.952123 4.248729 11 12 13 14 11 H 0.000000 12 H 2.742276 0.000000 13 H 3.764957 3.066791 0.000000 14 H 2.481542 1.756668 2.419583 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 1.195265 -0.731482 -0.239952 2 6 0 -0.113665 -1.425044 0.064320 3 6 0 -1.260196 -0.726165 0.104180 4 6 0 -1.260196 0.726165 -0.104180 5 6 0 -0.113665 1.425044 -0.064320 6 6 0 1.195265 0.731482 0.239952 7 1 0 2.037107 -1.272154 0.208383 8 1 0 -0.115700 -2.506222 0.184939 9 1 0 -2.210896 -1.227156 0.272702 10 1 0 -2.210896 1.227156 -0.272702 11 1 0 -0.115699 2.506222 -0.184939 12 1 0 1.361066 0.762021 1.330649 13 1 0 1.361066 -0.762022 -1.330649 14 1 0 2.037107 1.272154 -0.208383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258723315644 -1.382300770752 -0.453444502252 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 2.258723315644 -1.382300770752 -0.453444502252 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 2.258723315644 -1.382300770752 -0.453444502252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258723315644 -1.382300770752 -0.453444502252 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.214795914625 -2.692942668004 0.121547801596 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 -0.214795914625 -2.692942668004 0.121547801596 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 -0.214795914625 -2.692942668004 0.121547801596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.214795914625 -2.692942668004 0.121547801596 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.381425649319 -1.372252884096 0.196872217727 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.381425649319 -1.372252884096 0.196872217727 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.381425649319 -1.372252884096 0.196872217727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.381425649319 -1.372252884096 0.196872217727 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.381425459051 1.372253205437 -0.196872230914 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 -2.381425459051 1.372253205437 -0.196872230914 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 -2.381425459051 1.372253205437 -0.196872230914 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.381425459051 1.372253205437 -0.196872230914 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.214795545422 2.692942693085 -0.121547787054 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.214795545422 2.692942693085 -0.121547787054 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.214795545422 2.692942693085 -0.121547787054 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.214795545422 2.692942693085 -0.121547787054 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.258723513739 1.382300462925 0.453444498537 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.258723513739 1.382300462925 0.453444498537 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.258723513739 1.382300462925 0.453444498537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.258723513739 1.382300462925 0.453444498537 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 3.849574085805 -2.404022964777 0.393785910205 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 3.849574085805 -2.404022964777 0.393785910205 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.218640843710 -4.736072978033 0.349483635830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.218640843710 -4.736072978033 0.349483635830 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.177988786063 -2.318988034808 0.515332284451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.177988786063 -2.318988034808 0.515332284451 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.177988464361 2.318988613129 -0.515332276971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.177988464361 2.318988613129 -0.515332276971 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.218640205649 4.736073012027 -0.349483557665 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.218640205649 4.736073012027 -0.349483557665 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.572042254279 1.440011857721 2.514561340137 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 2.572042254279 1.440011857721 2.514561340137 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572041993314 -1.440012164851 -2.514561352463 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 2.572041993314 -1.440012164851 -2.514561352463 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849574400584 2.404022428031 -0.393785969364 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 3.849574400584 2.404022428031 -0.393785969364 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 218.5609075097 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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=0.11D-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. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -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 -- -0.01710 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 0.48783 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 1.94359 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 0.70173 0.70184 -0.02280 -0.02493 0.00257 2 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 6 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 7 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 15 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 16 2 C 1S 0.02271 0.02480 0.69230 0.69417 -0.11409 17 2S 0.00084 0.00113 0.03444 0.03454 -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 -0.01049 -0.01073 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 -0.00638 -0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 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 0.00112 0.00184 0.11374 0.10151 0.69262 32 2S -0.00011 0.00020 0.00516 0.00470 0.03442 33 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 37 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 38 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 39 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 40 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 42 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 45 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 46 4 C 1S 0.00112 -0.00184 0.11374 -0.10150 0.69262 47 2S -0.00011 -0.00020 0.00516 -0.00470 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 C 1S 0.02271 -0.02480 0.69234 -0.69412 -0.11409 62 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 63 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 64 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 65 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 66 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 67 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 68 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 69 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 70 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 71 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 72 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 73 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 74 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 75 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 76 6 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 77 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 78 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 79 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 80 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 81 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 82 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 83 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 84 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 85 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 86 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 87 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 88 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 89 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 90 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 91 7 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 92 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 93 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 94 2S 0.00037 0.00020 0.00095 0.00109 0.00008 95 9 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 96 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 97 10 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 98 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 99 11 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 100 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 101 12 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 102 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00186 -0.08894 -0.11096 -0.06272 -0.10245 2 2S 0.00027 0.16567 0.21507 0.12107 0.20646 3 2PX 0.00004 -0.03693 0.02490 -0.04252 0.01910 4 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 5 2PZ 0.00001 0.01382 0.01052 0.00032 -0.04015 6 3S -0.00313 0.13095 0.18364 0.10490 0.20506 7 3PX 0.00096 -0.00843 0.01144 -0.00690 0.00975 8 3PY -0.00038 0.00474 0.00567 -0.01380 -0.03514 9 3PZ -0.00051 -0.00131 0.00140 -0.00217 -0.01682 10 4XX 0.00009 0.00171 -0.00510 0.00599 0.00011 11 4YY 0.00005 0.00109 0.00325 -0.00634 -0.01019 12 4ZZ 0.00003 -0.00287 0.00019 -0.00083 0.00339 13 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 14 4XZ 0.00002 -0.00126 0.00145 -0.00135 0.00163 15 4YZ -0.00004 0.00109 0.00195 -0.00305 -0.00532 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 -0.01062 -0.00578 -0.03167 21 3S 0.00799 0.11312 -0.02379 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 0.69476 -0.09472 0.10589 -0.07316 0.07804 32 2S 0.03505 0.18077 -0.20690 0.14546 -0.15889 33 2PX 0.00018 0.05350 0.00091 0.06342 -0.00987 34 2PY 0.00030 0.02014 -0.03760 -0.08558 0.09619 35 2PZ -0.00005 -0.00799 0.00638 0.00081 -0.01615 36 3S -0.01718 0.11809 -0.15157 0.09249 -0.11541 37 3PX -0.00370 0.00463 0.00865 -0.01138 0.02713 38 3PY -0.00300 0.00393 -0.00713 -0.02163 0.03018 39 3PZ 0.00070 -0.00060 0.00036 0.00231 -0.00820 40 4XX -0.00623 0.00269 0.00132 0.00646 -0.00334 41 4YY -0.00607 0.00294 -0.00518 -0.00708 0.00683 42 4ZZ -0.00651 -0.01015 0.01031 -0.00654 0.00636 43 4XY -0.00015 -0.00048 -0.00095 -0.00506 -0.00048 44 4XZ 0.00001 -0.00140 0.00130 -0.00131 0.00073 45 4YZ -0.00008 -0.00181 0.00267 0.00033 -0.00010 46 4 C 1S -0.69476 -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 C 1S 0.10186 -0.09271 0.01519 0.12679 -0.01449 62 2S 0.00550 0.17663 -0.02993 -0.24689 0.02807 63 2PX -0.00015 -0.01119 0.10978 0.02206 -0.16967 64 2PY -0.00014 -0.05461 0.01063 0.02039 -0.00572 65 2PZ -0.00001 0.00629 0.01062 -0.00578 -0.03167 66 3S -0.00799 0.11312 -0.02379 -0.19779 0.04087 67 3PX 0.00095 0.00119 0.01982 -0.00003 -0.04194 68 3PY 0.00296 -0.00356 0.00227 -0.00034 -0.00748 69 3PZ -0.00020 0.00043 0.00185 -0.00085 -0.00809 70 4XX -0.00065 0.00303 0.00194 -0.00255 -0.00213 71 4YY -0.00076 0.00222 -0.00019 -0.00092 0.00025 72 4ZZ -0.00087 -0.00972 0.00191 0.01192 -0.00209 73 4XY 0.00005 0.00075 -0.00968 -0.00131 0.00816 74 4XZ 0.00003 0.00183 0.00154 -0.00233 -0.00231 75 4YZ -0.00001 -0.00156 -0.00077 0.00205 0.00182 76 6 C 1S -0.00186 -0.08894 -0.11096 0.06272 0.10245 77 2S -0.00027 0.16567 0.21507 -0.12107 -0.20646 78 2PX -0.00004 -0.03693 0.02490 0.04252 -0.01910 79 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 80 2PZ 0.00001 -0.01382 -0.01052 0.00032 -0.04015 81 3S 0.00313 0.13095 0.18364 -0.10490 -0.20506 82 3PX -0.00096 -0.00843 0.01144 0.00690 -0.00975 83 3PY -0.00038 -0.00474 -0.00567 -0.01380 -0.03514 84 3PZ -0.00051 0.00131 -0.00140 -0.00217 -0.01682 85 4XX -0.00009 0.00171 -0.00510 -0.00599 -0.00011 86 4YY -0.00005 0.00109 0.00325 0.00634 0.01019 87 4ZZ -0.00003 -0.00287 0.00019 0.00083 -0.00339 88 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 89 4XZ 0.00002 0.00126 -0.00145 -0.00135 0.00163 90 4YZ 0.00004 0.00109 0.00195 0.00305 0.00532 91 7 H 1S 0.00007 0.04002 0.07234 0.03993 0.09785 92 2S 0.00016 0.00579 0.01531 0.00892 0.03809 93 8 H 1S 0.00006 0.03672 -0.00650 0.07585 -0.00979 94 2S 0.00021 0.00377 -0.00150 0.01736 -0.00454 95 9 H 1S -0.00029 0.03726 -0.06327 0.04174 -0.07658 96 2S 0.00046 0.00411 -0.01426 0.00204 -0.02253 97 10 H 1S 0.00029 0.03726 -0.06327 -0.04174 0.07658 98 2S -0.00046 0.00411 -0.01426 -0.00204 0.02253 99 11 H 1S -0.00006 0.03672 -0.00650 -0.07585 0.00979 100 2S -0.00021 0.00377 -0.00150 -0.01736 0.00454 101 12 H 1S -0.00009 0.04333 0.06717 -0.03748 -0.09614 102 2S 0.00010 0.00153 0.01503 -0.00566 -0.03500 103 13 H 1S 0.00009 0.04333 0.06717 0.03748 0.09614 104 2S -0.00010 0.00153 0.01503 0.00566 0.03500 105 14 H 1S -0.00007 0.04002 0.07234 -0.03993 -0.09785 106 2S -0.00016 0.00579 0.01531 -0.00892 -0.03809 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 0.03849 0.00455 0.04037 -0.02259 0.00007 2 2S -0.07885 -0.00989 -0.08100 0.04705 0.00179 3 2PX -0.09859 -0.13694 -0.06884 0.10857 -0.18064 4 2PY -0.08225 0.07746 -0.02245 -0.09327 -0.15796 5 2PZ 0.00497 0.00949 0.17158 0.22187 -0.03407 6 3S -0.07252 -0.01267 -0.10691 0.06383 0.00602 7 3PX -0.03952 -0.05880 -0.02992 0.04169 -0.07501 8 3PY -0.02275 0.03690 -0.01165 -0.04877 -0.07797 9 3PZ 0.00137 -0.00407 0.07109 0.09956 -0.00925 10 4XX 0.00663 0.00193 0.00417 0.00477 0.00050 11 4YY -0.00090 -0.00248 0.00679 -0.00311 -0.00094 12 4ZZ -0.00283 -0.00351 -0.00795 -0.00463 -0.00034 13 4XY 0.00592 -0.00149 0.00702 -0.01085 0.00415 14 4XZ -0.00340 -0.00444 -0.00032 0.00537 -0.00360 15 4YZ -0.00281 0.00318 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2S 0.17457 -0.14720 0.12654 -0.13323 0.12439 33 2PX -0.12399 -0.37527 0.23976 -0.30254 0.09641 34 2PY 0.13870 0.31755 -0.01363 0.35998 0.04083 35 2PZ 0.01317 -0.00275 -0.03286 -0.01329 -0.02555 36 3S -2.09035 -0.94233 1.05510 0.01378 2.08179 37 3PX -1.34355 -0.45167 0.44032 -0.82547 0.83756 38 3PY -0.04521 0.18408 -0.47834 1.51782 0.76031 39 3PZ 0.14127 0.05021 -0.03187 -0.18300 -0.17172 40 4XX -0.43870 -0.12545 0.52426 -0.62322 -0.35854 41 4YY 0.17996 -0.18101 -0.26213 0.51648 0.48602 42 4ZZ 0.31662 0.24978 -0.17406 0.05167 -0.32931 43 4XY 0.20399 0.44653 -0.15823 0.51974 -0.64362 44 4XZ 0.11672 0.06723 -0.11406 -0.02467 0.09505 45 4YZ -0.03522 -0.15388 0.02042 -0.11120 -0.10127 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 0.23976 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 -0.02555 51 3S 2.09035 -0.94233 1.05510 -0.01378 -2.08179 52 3PX 1.34355 -0.45167 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 0.20399 -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 C 1S 0.05540 -0.04868 -0.01040 0.00075 -0.04235 62 2S 0.03658 0.17422 -0.02885 -0.20469 0.07118 63 2PX 0.14508 -0.26493 0.33604 0.40732 -0.19731 64 2PY 0.19885 -0.19958 0.07904 0.19572 -0.08635 65 2PZ -0.01228 0.01304 0.02647 0.02101 -0.00513 66 3S -2.47001 1.09084 -0.24735 -0.62010 1.60217 67 3PX 0.07867 -0.46491 1.06728 1.32641 0.20357 68 3PY 0.93129 -0.43688 0.04527 -0.01371 -0.79286 69 3PZ -0.17283 0.04091 0.09425 0.26720 0.12217 70 4XX -0.20733 0.69292 0.20752 -0.12670 0.60749 71 4YY -0.20387 -0.40999 -0.35479 -0.05608 -0.49057 72 4ZZ 0.36963 -0.37157 0.02402 0.08759 -0.19476 73 4XY -0.02914 0.36438 -0.71637 -0.67277 -0.03182 74 4XZ -0.01007 -0.02198 0.13996 0.04594 0.16765 75 4YZ 0.12062 0.02324 0.00454 -0.10218 0.02277 76 6 C 1S 0.02142 0.01296 0.04021 0.00247 0.04093 77 2S -0.13741 -0.05118 -0.06130 -0.00528 0.03379 78 2PX -0.10114 0.07693 0.18149 0.12325 0.11875 79 2PY 0.24723 -0.08380 -0.09268 -0.14703 -0.06040 80 2PZ 0.05278 0.02015 0.04129 -0.00252 0.03274 81 3S 0.26341 -0.13124 -0.78769 -0.30382 -1.33061 82 3PX -0.54945 0.08245 0.40511 0.48231 0.35062 83 3PY 0.71772 0.08264 -0.28725 -0.69067 -0.00569 84 3PZ 0.03618 -0.11133 0.15987 -0.06733 0.17216 85 4XX 0.56401 0.12124 -0.18337 -0.33502 0.04200 86 4YY -0.60425 -0.17987 0.07472 0.32339 -0.06792 87 4ZZ 0.13352 0.13025 0.18106 0.00177 0.12511 88 4XY -0.09433 0.18077 0.34376 0.14869 0.35469 89 4XZ 0.10000 -0.11252 -0.20293 -0.08920 -0.04021 90 4YZ -0.35711 0.17955 0.05322 0.18034 0.00546 91 7 H 1S 0.10333 -0.08783 -0.07748 -0.01833 0.04307 92 2S 0.03958 0.02027 -0.02455 0.00970 -0.14329 93 8 H 1S -0.14757 0.19990 0.17535 -0.03479 -0.22476 94 2S 0.24601 -0.02001 -0.08335 -0.02742 -0.03529 95 9 H 1S 0.07208 -0.08629 -0.15646 -0.02818 0.29325 96 2S -0.27401 -0.03584 0.10992 0.01450 0.08908 97 10 H 1S -0.07208 -0.08629 -0.15646 0.02818 -0.29325 98 2S 0.27401 -0.03584 0.10992 -0.01450 -0.08908 99 11 H 1S 0.14757 0.19990 0.17535 0.03479 0.22476 100 2S -0.24601 -0.02001 -0.08335 0.02742 0.03529 101 12 H 1S -0.06626 -0.01483 -0.01268 0.03113 0.01736 102 2S 0.02651 0.05399 -0.02063 0.00312 0.02254 103 13 H 1S 0.06626 -0.01483 -0.01268 -0.03113 -0.01736 104 2S -0.02651 0.05399 -0.02063 -0.00312 -0.02254 105 14 H 1S -0.10333 -0.08783 -0.07748 0.01833 -0.04307 106 2S -0.03958 0.02027 -0.02455 -0.00970 0.14329 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 -0.09182 -0.10198 -0.27309 0.21538 0.24994 2 2S 0.56276 0.45019 1.48976 -1.14852 -1.36345 3 2PX -0.04827 -0.04791 0.01424 -0.08877 -0.02109 4 2PY 0.00805 -0.06553 0.01956 -0.02438 0.06179 5 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 6 3S 0.30116 0.59237 1.05837 -1.36809 -1.65952 7 3PX 0.09425 0.02886 0.00747 0.27253 -0.00209 8 3PY -0.08626 0.16051 -0.09274 0.05034 -0.12195 9 3PZ 0.07184 -0.04363 -0.03896 0.06535 -0.01082 10 4XX -0.31971 -0.24234 -1.00337 0.93026 0.91209 11 4YY -0.31004 -0.37257 -0.91112 0.77930 1.07318 12 4ZZ -0.35849 -0.38354 -1.05723 0.78602 0.94061 13 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 14 4XZ -0.01899 -0.03493 -0.02542 -0.04737 0.00440 15 4YZ 0.00736 -0.03446 0.03374 -0.07517 0.06835 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 -0.47888 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 -0.00615 -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 -0.55076 -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 -0.27963 -0.13919 0.17575 0.08569 -0.24333 32 2S 1.84343 0.90976 -0.92898 -0.44108 1.43541 33 2PX 0.00396 0.10345 0.15546 0.14678 -0.11659 34 2PY 0.04557 -0.14528 -0.06797 -0.10166 -0.06251 35 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 36 3S 0.62374 0.40993 -0.88282 -0.77978 1.70170 37 3PX -0.03368 0.00591 -0.25715 -0.25135 0.31456 38 3PY -0.02298 0.16194 0.04601 0.03369 0.16259 39 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 40 4XX -1.12496 -0.42554 0.75036 0.44641 -1.00282 41 4YY -0.99223 -0.60424 0.59779 0.35784 -1.16254 42 4ZZ -1.08017 -0.55318 0.67231 0.29697 -0.90421 43 4XY -0.00402 -0.05636 -0.08099 -0.12157 0.10933 44 4XZ 0.00990 0.00127 -0.00351 -0.01644 -0.01258 45 4YZ -0.02032 0.02239 0.02345 0.01155 0.02996 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 -0.99223 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 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 62 2S 1.08276 -1.85280 0.85751 1.52954 0.18194 63 2PX -0.09429 0.00880 0.16063 0.03694 0.17079 64 2PY -0.06784 -0.04938 0.06607 0.14314 0.07328 65 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 66 3S 0.22230 -0.87026 0.68219 1.81963 0.47888 67 3PX 0.00211 0.00410 -0.24112 0.06700 -0.25750 68 3PY 0.02901 0.03267 -0.14487 -0.44801 -0.17134 69 3PZ 0.01189 -0.00615 0.02046 0.08175 -0.02369 70 4XX -0.52891 1.15413 -0.59309 -1.26208 -0.25502 71 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19082 72 4ZZ -0.59618 1.15499 -0.55076 -1.00191 -0.15761 73 4XY 0.04327 0.03134 -0.15124 -0.00858 -0.14817 74 4XZ 0.00964 0.00203 0.02212 -0.02881 0.01503 75 4YZ -0.00280 -0.00713 -0.03446 0.01930 0.00297 76 6 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24994 77 2S 0.56276 -0.45019 1.48976 -1.14852 1.36345 78 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 79 2PY -0.00805 -0.06553 -0.01956 0.02438 0.06179 80 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 81 3S 0.30116 -0.59237 1.05837 -1.36809 1.65952 82 3PX 0.09425 -0.02886 0.00747 0.27253 0.00209 83 3PY 0.08626 0.16051 0.09274 -0.05034 -0.12195 84 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 85 4XX 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0.29340 105 14 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 106 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.24732 2 2S 1.28129 3 2PX 0.05883 4 2PY -0.01889 5 2PZ -0.04634 6 3S 2.45932 7 3PX -0.23203 8 3PY 0.19084 9 3PZ 0.16297 10 4XX -0.99266 11 4YY -1.08152 12 4ZZ -0.87873 13 4XY -0.08129 14 4XZ 0.01537 15 4YZ -0.03348 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 -0.20181 32 2S 1.09517 33 2PX -0.15666 34 2PY -0.02337 35 2PZ 0.01228 36 3S 2.08013 37 3PX 0.55752 38 3PY 0.36124 39 3PZ -0.08319 40 4XX -0.86512 41 4YY -1.01231 42 4ZZ -0.71546 43 4XY 0.14876 44 4XZ -0.00524 45 4YZ 0.04613 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 C 1S -0.16089 62 2S 0.92108 63 2PX 0.09238 64 2PY 0.11559 65 2PZ -0.00896 66 3S 1.89206 67 3PX 0.06217 68 3PY -0.49221 69 3PZ 0.07187 70 4XX -0.91520 71 4YY -0.65584 72 4ZZ -0.57211 73 4XY -0.01871 74 4XZ -0.06603 75 4YZ -0.00214 76 6 C 1S 0.24732 77 2S -1.28129 78 2PX -0.05883 79 2PY -0.01889 80 2PZ -0.04634 81 3S -2.45932 82 3PX 0.23203 83 3PY 0.19084 84 3PZ 0.16297 85 4XX 0.99266 86 4YY 1.08152 87 4ZZ 0.87873 88 4XY -0.08129 89 4XZ 0.01537 90 4YZ 0.03348 91 7 H 1S -0.00601 92 2S -0.30359 93 8 H 1S -0.03558 94 2S 0.08995 95 9 H 1S 0.06611 96 2S -0.04924 97 10 H 1S -0.06611 98 2S 0.04924 99 11 H 1S 0.03558 100 2S -0.08995 101 12 H 1S 0.03138 102 2S 0.22426 103 13 H 1S -0.03138 104 2S -0.22426 105 14 H 1S 0.00601 106 2S 0.30359 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05057 2 2S -0.05344 0.30585 3 2PX -0.00246 0.00256 0.39556 4 2PY 0.00077 0.00211 -0.00743 0.38813 5 2PZ 0.00108 0.00031 0.00385 -0.00493 0.40177 6 3S 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4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 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 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74277 64 2PY 0.73833 65 2PZ 0.56638 66 3S 0.53291 67 3PX 0.18346 68 3PY 0.23508 69 3PZ 0.41582 70 4XX 0.00014 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00951 74 4XZ 0.00646 75 4YZ 0.00195 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70624 79 2PY 0.69363 80 2PZ 0.71189 81 3S 0.59795 82 3PX 0.30105 83 3PY 0.25606 84 3PZ 0.33246 85 4XX 0.00163 86 4YY -0.00285 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00561 90 4YZ 0.00492 91 7 H 1S 0.53050 92 2S 0.32998 93 8 H 1S 0.53225 94 2S 0.34174 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.52574 102 2S 0.32476 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.371965 -0.035436 -0.027372 -0.028050 0.372943 2 C 0.371965 4.934231 0.665112 -0.032211 -0.039849 -0.028050 3 C -0.035436 0.665112 4.826546 0.435980 -0.032211 -0.027372 4 C -0.027372 -0.032211 0.435980 4.826546 0.665112 -0.035436 5 C -0.028050 -0.039849 -0.032211 0.665112 4.934231 0.371965 6 C 0.372943 -0.028050 -0.027372 -0.035436 0.371965 5.031065 7 H 0.364904 -0.029602 0.003142 0.000777 0.003799 -0.032908 8 H -0.051529 0.361438 -0.035830 0.005068 0.000278 0.003777 9 H 0.006482 -0.050021 0.361585 -0.047882 0.005827 -0.000093 10 H -0.000093 0.005827 -0.047882 0.361585 -0.050021 0.006482 11 H 0.003777 0.000278 0.005068 -0.035830 0.361438 -0.051529 12 H -0.036899 0.001472 0.003809 -0.007369 -0.041263 0.359875 13 H 0.359875 -0.041263 -0.007369 0.003809 0.001472 -0.036899 14 H -0.032908 0.003799 0.000777 0.003142 -0.029602 0.364904 7 8 9 10 11 12 1 C 0.364904 -0.051529 0.006482 -0.000093 0.003777 -0.036899 2 C -0.029602 0.361438 -0.050021 0.005827 0.000278 0.001472 3 C 0.003142 -0.035830 0.361585 -0.047882 0.005068 0.003809 4 C 0.000777 0.005068 -0.047882 0.361585 -0.035830 -0.007369 5 C 0.003799 0.000278 0.005827 -0.050021 0.361438 -0.041263 6 C -0.032908 0.003777 -0.000093 0.006482 -0.051529 0.359875 7 H 0.599606 -0.004162 -0.000148 0.000009 -0.000140 -0.006978 8 H -0.004162 0.600692 -0.008026 -0.000167 0.000013 0.000035 9 H -0.000148 -0.008026 0.614979 -0.005102 -0.000167 0.000007 10 H 0.000009 -0.000167 -0.005102 0.614979 -0.008026 -0.000178 11 H -0.000140 0.000013 -0.000167 -0.008026 0.600692 0.002542 12 H -0.006978 0.000035 0.000007 -0.000178 0.002542 0.606489 13 H -0.037742 0.002542 -0.000178 0.000007 0.000035 0.006698 14 H -0.000081 -0.000140 0.000009 -0.000148 -0.004162 -0.037742 13 14 1 C 0.359875 -0.032908 2 C -0.041263 0.003799 3 C -0.007369 0.000777 4 C 0.003809 0.003142 5 C 0.001472 -0.029602 6 C -0.036899 0.364904 7 H -0.037742 -0.000081 8 H 0.002542 -0.000140 9 H -0.000178 0.000009 10 H 0.000007 -0.000148 11 H 0.000035 -0.004162 12 H 0.006698 -0.037742 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.123125 3 C -0.115919 4 C -0.115919 5 C -0.123125 6 C -0.298724 7 H 0.139525 8 H 0.126011 9 H 0.122729 10 H 0.122729 11 H 0.126011 12 H 0.149503 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C 0.002886 3 C 0.006810 4 C 0.006810 5 C 0.002886 6 C -0.009696 APT charges: 1 1 C 0.103924 2 C -0.029413 3 C 0.000927 4 C 0.000927 5 C -0.029413 6 C 0.103924 7 H -0.031001 8 H -0.002467 9 H 0.001357 10 H 0.001357 11 H -0.002467 12 H -0.043327 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C -0.031880 3 C 0.002284 4 C 0.002284 5 C -0.031880 6 C 0.029596 Electronic spatial extent (au): = 508.2424 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= -305.8891 YYYY= -295.4452 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= 2.185609075097D+02 E-N=-9.769112567884D+02 KE= 2.310703013392D+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 1.270645 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212149 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467271 36 V 0.342131 1.413705 37 V 0.408896 1.816895 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953124 41 V 0.552171 1.763348 42 V 0.582335 1.938947 43 V 0.586189 2.105784 44 V 0.601589 2.225637 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 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671698 55 V 0.851675 2.756100 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912474 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506160 63 V 1.063318 2.192685 64 V 1.066504 2.232264 65 V 1.086371 2.133933 66 V 1.166673 2.259556 67 V 1.250754 2.325892 68 V 1.345362 2.443752 69 V 1.385946 2.442057 70 V 1.410979 2.481267 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578982 2.734067 74 V 1.598497 2.740593 75 V 1.703702 2.741710 76 V 1.727590 3.076559 77 V 1.852887 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 3.402464 83 V 2.036411 3.319203 84 V 2.054974 3.426339 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 3.649375 90 V 2.383351 3.764996 91 V 2.389472 3.743274 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895592 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552067 98 V 2.744467 4.443223 99 V 2.945961 4.824677 100 V 3.174900 4.902444 101 V 4.099211 10.157295 102 V 4.160966 10.201534 103 V 4.172066 10.226326 104 V 4.373298 10.217893 105 V 4.386616 10.231130 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703013392D+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 --- -12.5886 -7.8197 -4.9431 0.0005 0.0005 0.0009 Low frequencies --- 189.1861 300.9953 480.9319 Diagonal vibrational polarizability: 0.9949567 1.1421399 3.9889826 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 -- 189.1861 300.9949 480.9319 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 0.04 -0.05 0.14 -0.05 0.01 -0.04 0.13 -0.13 -0.07 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 -0.09 -0.02 -0.03 -0.13 0.11 0.11 -0.04 4 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 -0.11 0.11 -0.04 5 6 -0.02 0.01 0.05 0.00 0.00 0.18 -0.09 0.05 0.05 6 6 0.04 0.05 -0.14 0.05 0.01 -0.04 -0.13 -0.13 -0.07 7 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 8 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 -0.04 0.08 0.34 9 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 0.17 0.06 0.15 10 1 -0.04 0.04 0.24 0.04 0.01 -0.13 -0.17 0.06 0.15 11 1 -0.06 0.03 0.17 -0.05 0.03 0.45 0.04 0.08 0.34 12 1 0.29 0.28 -0.18 0.34 0.08 -0.09 -0.31 -0.33 -0.03 13 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 0.31 -0.33 -0.03 14 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3745 572.5835 674.7481 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3432 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.19 0.06 -0.03 0.02 -0.04 0.01 2 6 0.03 0.00 0.15 0.00 0.34 0.01 0.04 0.01 0.06 3 6 0.00 -0.02 -0.17 -0.21 0.03 -0.03 0.05 0.04 0.02 4 6 0.00 0.02 0.17 -0.21 -0.03 0.03 -0.05 0.04 0.02 5 6 0.03 0.00 -0.15 0.00 -0.34 -0.01 -0.04 0.01 0.06 6 6 -0.01 -0.02 -0.01 0.19 -0.06 0.03 -0.02 -0.04 0.01 7 1 0.13 0.05 -0.23 0.03 -0.19 -0.03 0.13 -0.01 -0.16 8 1 0.01 -0.02 -0.02 0.07 0.36 0.19 -0.10 -0.05 -0.45 9 1 -0.04 -0.08 -0.52 -0.06 -0.22 0.05 0.03 -0.07 -0.43 10 1 -0.04 0.08 0.52 -0.06 0.22 -0.05 -0.03 -0.07 -0.43 11 1 0.01 0.02 0.02 0.07 -0.36 -0.19 0.10 -0.05 -0.45 12 1 -0.31 -0.07 0.04 0.18 -0.07 0.03 0.19 -0.02 -0.03 13 1 -0.31 0.07 -0.04 0.18 0.07 -0.03 -0.19 -0.02 -0.03 14 1 0.13 -0.05 0.23 0.03 0.19 0.03 -0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 765.2536 781.6817 858.7732 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0428 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 2 6 -0.02 0.05 0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 3 6 -0.09 -0.06 0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 4 6 0.09 -0.06 0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 5 6 0.02 0.05 0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 6 6 0.01 0.03 -0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 7 1 -0.13 0.16 0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 8 1 0.07 0.02 -0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 9 1 -0.13 -0.06 -0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 10 1 0.13 -0.06 -0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 11 1 -0.07 0.02 -0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 12 1 -0.22 -0.42 -0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 13 1 0.22 -0.42 -0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 14 1 0.13 0.16 0.31 0.03 -0.01 0.04 0.25 0.29 0.30 10 11 12 A A A Frequencies -- 938.2276 971.2248 972.5734 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 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 2 6 0.08 0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 -0.07 3 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 4 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 5 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 0.01 0.03 -0.07 6 6 0.15 -0.05 0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 7 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 0.01 -0.08 -0.05 8 1 0.23 0.15 -0.05 -0.42 0.11 0.11 0.06 0.09 0.43 9 1 0.18 -0.24 0.08 0.04 0.38 -0.05 -0.07 -0.12 -0.51 10 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 11 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 12 1 0.13 -0.16 0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 13 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 14 1 0.33 -0.34 0.04 -0.11 0.19 0.02 -0.01 -0.08 -0.05 13 14 15 A A A Frequencies -- 989.2774 1012.6111 1053.4388 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 0.00 -0.02 0.01 0.17 -0.09 0.03 0.02 0.01 0.18 2 6 0.01 0.01 0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 3 6 -0.01 -0.02 -0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 4 6 -0.01 0.02 0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 5 6 0.01 -0.01 -0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 6 6 0.00 0.02 -0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 7 1 0.01 -0.03 -0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 8 1 -0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 9 1 0.07 0.05 0.56 -0.14 -0.04 0.30 0.04 0.01 0.14 10 1 0.07 -0.05 -0.56 0.14 -0.04 0.30 0.04 -0.01 -0.14 11 1 -0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 12 1 -0.06 0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 13 1 -0.06 -0.04 0.00 -0.09 0.21 -0.02 -0.48 0.12 0.09 14 1 0.01 0.03 0.02 -0.26 -0.19 -0.26 0.28 -0.02 0.29 16 17 18 A A A Frequencies -- 1078.0502 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 2 6 -0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 3 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 4 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 -0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 6 6 0.06 -0.13 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 7 1 0.18 0.38 0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 8 1 -0.16 -0.05 -0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 9 1 -0.16 0.34 0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 10 1 -0.16 -0.34 -0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 11 1 -0.16 0.05 0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 12 1 0.21 -0.26 -0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 13 1 0.21 0.26 0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 14 1 0.18 -0.38 -0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4664 1280.9256 1369.8365 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 -0.06 -0.05 0.05 0.07 0.00 2 6 0.04 -0.03 0.01 0.03 0.02 -0.03 0.05 -0.01 -0.01 3 6 -0.02 0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 0.01 4 6 0.02 0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.01 5 6 -0.04 -0.03 0.01 0.03 -0.02 0.03 -0.05 -0.01 -0.01 6 6 0.00 -0.02 0.00 -0.01 0.06 0.05 -0.05 0.07 0.00 7 1 -0.05 -0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 -0.03 8 1 0.53 -0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 0.04 9 1 -0.21 0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 -0.03 10 1 0.21 0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 -0.03 11 1 -0.53 -0.04 -0.08 0.20 -0.02 0.00 0.33 0.00 0.04 12 1 -0.05 0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 13 1 0.05 0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 14 1 0.05 -0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.4017 1418.5322 1456.0626 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 0.05 0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 2 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 -0.10 -0.04 0.02 3 6 0.02 -0.01 0.00 -0.01 0.06 -0.01 0.01 0.14 -0.02 4 6 0.02 0.01 0.00 0.01 0.06 -0.01 0.01 -0.14 0.02 5 6 -0.03 0.03 0.01 0.09 -0.04 0.02 -0.10 0.04 -0.02 6 6 0.05 -0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 7 1 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 0.08 0.04 -0.06 8 1 -0.13 -0.02 0.02 0.30 -0.06 -0.03 0.49 -0.05 -0.06 9 1 0.06 -0.08 0.02 0.22 -0.38 0.03 0.28 -0.35 0.03 10 1 0.06 0.08 -0.02 -0.22 -0.38 0.03 0.28 0.35 -0.03 11 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 0.49 0.05 0.06 12 1 -0.26 0.59 0.05 0.12 -0.13 -0.03 0.10 0.01 0.00 13 1 -0.26 -0.59 -0.05 -0.12 -0.13 -0.03 0.10 -0.01 0.00 14 1 -0.12 0.10 0.00 0.16 -0.36 -0.03 0.08 -0.04 0.06 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4712 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1593 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 3 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 4 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 6 6 0.04 0.03 0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 7 1 0.16 -0.10 -0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 8 1 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 9 1 0.01 -0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 10 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 11 1 0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 12 1 -0.42 -0.24 0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 13 1 0.42 -0.24 0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 14 1 -0.16 -0.10 -0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2962 2979.8685 2991.0255 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 0.01 0.05 2 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 0.01 0.05 7 1 -0.12 -0.03 0.11 0.04 -0.03 0.04 0.13 -0.08 0.09 8 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.07 0.01 -0.01 0.10 0.02 0.69 -0.09 -0.01 -0.68 13 1 -0.07 0.01 -0.01 0.10 -0.02 -0.69 0.09 -0.01 -0.68 14 1 0.12 -0.03 0.11 0.04 0.03 -0.04 -0.13 -0.08 0.09 31 32 33 A A A Frequencies -- 3075.6370 3075.9611 3166.1218 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9962 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 0.04 -0.03 0.03 0.00 0.00 0.00 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 -0.04 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.04 0.03 -0.04 0.04 0.03 -0.03 0.00 0.00 0.00 7 1 0.52 -0.33 0.29 -0.54 0.35 -0.29 0.02 -0.01 0.01 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 11 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 12 1 0.03 0.01 0.16 0.02 0.01 0.05 0.00 0.00 0.00 13 1 -0.03 0.01 0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 0.29 -0.54 -0.35 0.29 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.2060 3187.6905 3197.0591 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3285 58.2537 23.5387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 3 6 0.03 0.02 -0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 4 6 0.03 -0.02 0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 5 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 8 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 9 1 -0.35 -0.19 0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 10 1 -0.35 0.19 -0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 11 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03728 358.00161 674.92265 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 1397.37 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 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328047D-43 -43.484065 -100.125759 Total V=0 0.994797D+13 12.997735 29.928390 Vib (Bot) 0.110806D-55 -55.955437 -128.842155 Vib (Bot) 1 0.105821D+01 0.024574 0.056583 Vib (Bot) 2 0.631473D+00 -0.199645 -0.459700 Vib (Bot) 3 0.347477D+00 -0.459074 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168080 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336018D+01 0.526362 1.211994 Vib (V=0) 1 0.167039D+01 0.222818 0.513059 Vib (V=0) 2 0.130546D+01 0.115762 0.266552 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 0.000018194 -0.000010410 0.000007078 2 6 -0.000016469 0.000000095 0.000000896 3 6 0.000007667 0.000016235 -0.000001080 4 6 0.000007667 -0.000016235 0.000001079 5 6 -0.000016468 -0.000000096 -0.000000897 6 6 0.000018193 0.000010409 -0.000007077 7 1 -0.000005451 -0.000000650 0.000000993 8 1 -0.000001305 -0.000000281 0.000003137 9 1 -0.000001276 -0.000001960 0.000001839 10 1 -0.000001276 0.000001960 -0.000001839 11 1 -0.000001305 0.000000282 -0.000003136 12 1 -0.000001360 -0.000001969 0.000004142 13 1 -0.000001360 0.000001970 -0.000004142 14 1 -0.000005450 0.000000650 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018194 RMS 0.000007431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012296 RMS 0.000003186 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= 76.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018405 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 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R2 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R3 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R4 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R5 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R6 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R7 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 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 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A3 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A4 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A5 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A9 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A10 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A11 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A12 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A13 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A14 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A15 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A18 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A21 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A22 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A23 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D2 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D3 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D4 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D5 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D6 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D7 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D8 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D9 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D10 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D11 -0.79582 0.00000 0.00000 0.00040 0.00040 -0.79542 D12 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D13 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D14 -2.82142 0.00000 0.00000 0.00039 0.00039 -2.82103 D15 -0.79582 0.00000 0.00000 0.00040 0.00040 -0.79542 D16 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D17 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D18 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D19 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D20 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D21 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D22 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D23 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D24 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D25 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D26 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D27 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D28 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D29 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D30 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D31 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D32 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D33 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.535447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1036 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.8644 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.4323 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9451 -DE/DX = 0.0 ! ! A5 A(6,1,13) 109.5317 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.405 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.6676 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.8079 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.7261 -DE/DX = 0.0 ! ! A12 A(4,3,9) 118.5486 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A14 A(3,4,10) 118.5486 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.7261 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.405 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.8079 -DE/DX = 0.0 ! ! A18 A(6,5,11) 118.6676 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.5317 -DE/DX = 0.0 ! ! A21 A(1,6,14) 109.9451 -DE/DX = 0.0 ! ! A22 A(5,6,12) 108.4323 -DE/DX = 0.0 ! ! A23 A(5,6,14) 110.8644 -DE/DX = 0.0 ! ! A24 A(12,6,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0855 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -153.8575 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 153.2281 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -30.715 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -90.8345 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) 85.2224 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -42.2168 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 78.0638 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -165.8779 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -165.8779 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -45.5973 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 70.4609 -DE/DX = 0.0 ! ! D13 D(13,1,6,5) 78.0638 -DE/DX = 0.0 ! ! D14 D(13,1,6,12) -161.6556 -DE/DX = 0.0 ! ! D15 D(13,1,6,14) -45.5973 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.9342 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 176.8888 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -177.906 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -13.7961 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 167.3558 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) 167.3558 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) -11.4924 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -1.9342 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -177.906 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 176.8888 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0855 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -90.8345 -DE/DX = 0.0 ! ! D30 D(4,5,6,14) 153.2281 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -153.8575 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 85.2224 -DE/DX = 0.0 ! ! D33 D(11,5,6,14) -30.715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C6H8|OHC15|23-Jan- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,1.2034265264,0.7361073768,0.2253572 65|C,-0.105502471,1.4234829946,-0.0926479844|C,-1.2520346797,0.7239514 192,-0.1186009359|C,-1.2520368326,-0.72394771,0.1186012619|C,-0.105506 7965,-1.4234828178,0.0926475607|C,1.2034241189,-0.7361112351,-0.225358 5181|H,2.045269205,1.2677550519,-0.2336418295|H,-0.1075354301,2.502048 4006,-0.2347442092|H,-2.202734202,1.2214931004,-0.2970524279|H,-2.2027 377723,-1.2214864685,0.2970533525|H,-0.1075429928,-2.5020482227,0.2347 437533|H,1.3692248236,-0.7883359365,-1.3152315733|H,1.3692280615,0.788 3315443,1.315230219|H,2.0452654417,-1.2677614972,0.2336400659||Version 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FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 7 minutes 20.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:56:17 2018.