Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8360. 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=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Re actants\aoz15_cyclohexadiene_B3LYP_level.chk 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 -1.20202 0.74789 0.18468 C -1.20214 -0.74775 -0.18468 C 0.12084 -1.419 0.04881 C 1.27117 -0.72801 0.08043 C 1.27125 0.72784 -0.08044 C 0.12104 1.419 -0.04878 H -2.00146 1.26641 -0.37939 H -2.00168 -1.26613 0.37927 H 0.08742 -2.49972 0.15949 H 2.2355 -1.20831 0.22647 H 2.23564 1.20801 -0.22653 H 0.08776 2.4997 -0.15942 H -1.46201 -0.86589 -1.25951 H -1.46203 0.86608 1.25942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 estimate D2E/DX2 ! ! R2 R(1,6) 1.5018 estimate D2E/DX2 ! ! R3 R(1,7) 1.1073 estimate D2E/DX2 ! ! R4 R(1,14) 1.112 estimate D2E/DX2 ! ! R5 R(2,3) 1.5018 estimate D2E/DX2 ! ! R6 R(2,8) 1.1073 estimate D2E/DX2 ! ! R7 R(2,13) 1.1121 estimate D2E/DX2 ! ! R8 R(3,4) 1.3423 estimate D2E/DX2 ! ! R9 R(3,9) 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.4647 estimate D2E/DX2 ! ! R11 R(4,10) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3683 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4156 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.565 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.34 estimate D2E/DX2 ! ! A5 A(6,1,14) 107.9831 estimate D2E/DX2 ! ! A6 A(7,1,14) 105.8871 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3649 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4178 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.5649 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.3454 estimate D2E/DX2 ! ! A11 A(3,2,13) 107.9773 estimate D2E/DX2 ! ! A12 A(8,2,13) 105.8892 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.9059 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.6693 estimate D2E/DX2 ! ! A15 A(4,3,9) 122.3995 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.6059 estimate D2E/DX2 ! ! A17 A(3,4,10) 122.4047 estimate D2E/DX2 ! ! A18 A(5,4,10) 116.9892 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6085 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.9876 estimate D2E/DX2 ! ! A21 A(6,5,11) 122.4038 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9036 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.6699 estimate D2E/DX2 ! ! A24 A(5,6,12) 122.4012 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 32.6566 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 156.289 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -88.0303 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 156.2829 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -80.0847 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 35.596 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -88.0401 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 35.5924 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 151.2731 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -23.4184 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 158.3682 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -146.5373 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 35.2493 estimate D2E/DX2 ! ! D14 D(14,1,6,5) 98.1682 estimate D2E/DX2 ! ! D15 D(14,1,6,12) -80.0452 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -23.4216 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 158.3674 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -146.545 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 35.244 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 98.1586 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -80.0525 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 1.5626 estimate D2E/DX2 ! ! D23 D(2,3,4,10) -178.5881 estimate D2E/DX2 ! ! D24 D(9,3,4,5) 179.6528 estimate D2E/DX2 ! ! D25 D(9,3,4,10) -0.4978 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 10.664 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -169.1927 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -169.1933 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 10.95 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 1.5581 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.651 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -178.5931 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.5003 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 -1.202015 0.747890 0.184684 2 6 0 -1.202138 -0.747747 -0.184678 3 6 0 0.120842 -1.419000 0.048814 4 6 0 1.271169 -0.728012 0.080433 5 6 0 1.271246 0.727842 -0.080443 6 6 0 0.121041 1.419002 -0.048776 7 1 0 -2.001456 1.266412 -0.379393 8 1 0 -2.001683 -1.266125 0.379265 9 1 0 0.087421 -2.499719 0.159486 10 1 0 2.235500 -1.208314 0.226468 11 1 0 2.235641 1.208010 -0.226534 12 1 0 0.087755 2.499695 -0.159415 13 1 0 -1.462011 -0.865886 -1.259508 14 1 0 -1.462031 0.866079 1.259420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540571 0.000000 3 C 2.542405 1.501791 0.000000 4 C 2.881977 2.487553 1.342280 0.000000 5 C 2.487512 2.881988 2.439071 1.464716 0.000000 6 C 1.501790 2.542454 2.839679 2.439090 1.342265 7 H 1.107318 2.175698 3.449485 3.859954 3.330166 8 H 2.175681 1.107258 2.153528 3.330229 3.859961 9 H 3.494316 2.202457 1.086885 2.132242 3.446180 10 H 3.955375 3.492638 2.132540 1.087175 2.184646 11 H 3.492605 3.955384 3.383692 2.184632 1.087181 12 H 2.202438 3.494330 3.924363 3.446170 2.132217 13 H 2.181183 1.112093 2.126750 3.047085 3.376516 14 H 1.112041 2.181146 3.031937 3.376613 3.047154 6 7 8 9 10 6 C 0.000000 7 H 2.153505 0.000000 8 H 3.449505 2.643729 0.000000 9 H 3.924395 4.340224 2.436065 0.000000 10 H 3.383709 4.944000 4.240331 2.507281 0.000000 11 H 2.132522 4.240256 4.944012 4.302455 2.458421 12 H 1.086852 2.436017 4.340199 5.009575 4.302446 13 H 3.031936 2.369029 1.771162 2.661521 3.999621 14 H 2.126786 1.771145 2.369006 3.865133 4.363695 11 12 13 14 11 H 0.000000 12 H 2.507263 0.000000 13 H 4.363566 3.865115 0.000000 14 H 3.999719 2.661509 3.056910 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 -1.202018 -0.747885 -0.184684 2 6 0 -1.202135 0.747752 0.184678 3 6 0 0.120847 1.419000 -0.048814 4 6 0 1.271172 0.728007 -0.080433 5 6 0 1.271243 -0.727847 0.080443 6 6 0 0.121035 -1.419002 0.048776 7 1 0 -2.001461 -1.266404 0.379393 8 1 0 -2.001678 1.266133 -0.379265 9 1 0 0.087430 2.499719 -0.159486 10 1 0 2.235504 1.208306 -0.226468 11 1 0 2.235636 -1.208018 0.226534 12 1 0 0.087745 -2.499695 0.159415 13 1 0 -1.462008 0.865892 1.259508 14 1 0 -1.462034 -0.866073 -1.259420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833877 5.0089187 2.6464082 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.271484794415 -1.413298546248 -0.349002481764 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 -2.271484794415 -1.413298546248 -0.349002481764 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 -2.271484794415 -1.413298546248 -0.349002481764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.271484794415 -1.413298546248 -0.349002481764 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.271706473515 1.413045778827 0.348990542131 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.271706473515 1.413045778827 0.348990542131 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.271706473515 1.413045778827 0.348990542131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.271706473515 1.413045778827 0.348990542131 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.228368233669 2.681520599299 -0.092245392089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.228368233669 2.681520599299 -0.092245392089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.228368233669 2.681520599299 -0.092245392089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.228368233669 2.681520599299 -0.092245392089 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.402166257058 1.375734244591 -0.151996642685 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 2.402166257058 1.375734244591 -0.151996642685 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 2.402166257058 1.375734244591 -0.151996642685 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.402166257058 1.375734244591 -0.151996642685 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.402301294891 -1.375431105409 0.152014938669 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.402301294891 -1.375431105409 0.152014938669 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.402301294891 -1.375431105409 0.152014938669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.402301294891 -1.375431105409 0.152014938669 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.228723877135 -2.681525946675 0.092172981219 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.228723877135 -2.681525946675 0.092172981219 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.228723877135 -2.681525946675 0.092172981219 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.228723877135 -2.681525946675 0.092172981219 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.782213073220 -2.393157370221 0.716948566096 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 -3.782213073220 -2.393157370221 0.716948566096 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.782623826043 2.392643982777 -0.716707282427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.782623826043 2.392643982777 -0.716707282427 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.165219469541 4.723783776268 -0.301385162668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.165219469541 4.723783776268 -0.301385162668 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.224491203019 2.283366549811 -0.427962798501 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 4.224491203019 2.283366549811 -0.427962798501 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.224740275244 -2.282824059489 0.428086919149 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 4.224740275244 -2.282824059489 0.428086919149 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.165814680304 -4.723739510980 0.301250390836 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.165814680304 -4.723739510980 0.301250390836 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.762794423141 1.636298003548 2.380124881540 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 -2.762794423141 1.636298003548 2.380124881540 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.762844674642 -1.636641518028 -2.379959186917 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.762844674642 -1.636641518028 -2.379959186917 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 218.3763611870 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) = -233.417420829 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18631 -10.18611 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83034 -0.73573 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50004 -0.47833 -0.44084 -0.41873 Alpha occ. eigenvalues -- -0.40870 -0.38388 -0.36356 -0.32909 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09755 0.13411 0.13701 Alpha virt. eigenvalues -- 0.14995 0.16856 0.17485 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23698 0.26269 0.26644 0.34703 0.42525 Alpha virt. eigenvalues -- 0.48708 0.50163 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58821 0.60854 0.61081 0.63702 0.64832 Alpha virt. eigenvalues -- 0.65613 0.66085 0.71690 0.73291 0.76724 Alpha virt. eigenvalues -- 0.83292 0.85245 0.85692 0.86747 0.87675 Alpha virt. eigenvalues -- 0.90707 0.91017 0.93846 0.94479 0.96801 Alpha virt. eigenvalues -- 1.04686 1.06101 1.07631 1.16825 1.23551 Alpha virt. eigenvalues -- 1.34781 1.36550 1.41146 1.49501 1.51541 Alpha virt. eigenvalues -- 1.58323 1.62071 1.72417 1.75268 1.85140 Alpha virt. eigenvalues -- 1.87241 1.87535 1.93258 1.96224 2.00912 Alpha virt. eigenvalues -- 2.04282 2.06398 2.16611 2.19669 2.21814 Alpha virt. eigenvalues -- 2.23965 2.33844 2.36178 2.39488 2.51285 Alpha virt. eigenvalues -- 2.54003 2.56760 2.61865 2.67867 2.69153 Alpha virt. eigenvalues -- 2.74931 2.96034 3.20049 4.09493 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36370 4.39079 4.62033 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.69943 0.70459 -0.00605 -0.02215 0.00214 2 2S 0.03513 0.03591 -0.00045 -0.00129 0.00006 3 2PX 0.00006 0.00004 -0.00012 -0.00020 -0.00004 4 2PY -0.00004 0.00005 -0.00009 0.00009 0.00001 5 2PZ -0.00003 0.00003 0.00006 -0.00010 0.00002 6 3S -0.01072 -0.01914 0.00062 0.00447 -0.00061 7 3PX -0.00092 -0.00150 0.00061 0.00209 -0.00026 8 3PY 0.00119 -0.00224 -0.00001 -0.00018 0.00000 9 3PZ 0.00016 -0.00088 -0.00047 0.00057 -0.00013 10 4XX -0.00640 -0.00623 -0.00004 -0.00011 0.00004 11 4YY -0.00661 -0.00606 -0.00001 -0.00003 0.00002 12 4ZZ -0.00632 -0.00616 -0.00001 0.00013 -0.00004 13 4XY 0.00003 -0.00001 0.00007 0.00018 -0.00004 14 4XZ -0.00002 -0.00006 -0.00003 -0.00004 0.00002 15 4YZ -0.00009 0.00002 0.00003 0.00004 -0.00002 16 2 C 1S 0.70441 -0.69961 -0.02175 0.00741 0.00214 17 2S 0.03538 -0.03566 -0.00132 0.00036 0.00006 18 2PX 0.00006 -0.00004 -0.00023 0.00001 -0.00004 19 2PY 0.00004 0.00005 -0.00002 0.00012 -0.00001 20 2PZ 0.00003 0.00003 0.00005 -0.00011 -0.00002 21 3S -0.01086 0.01907 0.00405 -0.00199 -0.00063 22 3PX -0.00094 0.00150 0.00208 -0.00067 -0.00027 23 3PY -0.00117 -0.00225 0.00015 -0.00010 0.00001 24 3PZ -0.00015 -0.00088 -0.00021 0.00071 0.00013 25 4XX -0.00645 0.00619 -0.00011 0.00003 0.00004 26 4YY -0.00665 0.00601 -0.00004 0.00001 0.00002 27 4ZZ -0.00637 0.00611 0.00011 -0.00008 -0.00004 28 4XY -0.00003 -0.00001 -0.00018 0.00004 0.00004 29 4XZ 0.00002 -0.00006 0.00005 0.00000 -0.00002 30 4YZ -0.00009 -0.00002 0.00005 0.00000 -0.00002 31 3 C 1S 0.01574 -0.01656 0.93647 -0.28871 -0.11804 32 2S 0.00050 -0.00063 0.04661 -0.01445 -0.00635 33 2PX 0.00015 -0.00007 -0.00015 0.00007 -0.00021 34 2PY 0.00014 -0.00001 -0.00014 0.00006 0.00021 35 2PZ 0.00000 0.00003 0.00004 -0.00003 -0.00002 36 3S 0.00315 -0.00514 -0.01435 0.00526 0.00527 37 3PX -0.00193 0.00166 0.00012 -0.00001 0.00118 38 3PY -0.00124 0.00216 0.00236 -0.00107 -0.00156 39 3PZ 0.00025 -0.00037 -0.00035 0.00005 0.00010 40 4XX -0.00044 0.00041 -0.00866 0.00271 0.00090 41 4YY -0.00023 0.00027 -0.00877 0.00269 0.00098 42 4ZZ -0.00033 0.00025 -0.00901 0.00274 0.00100 43 4XY -0.00008 0.00011 -0.00015 0.00003 0.00002 44 4XZ 0.00002 -0.00005 -0.00002 0.00003 0.00001 45 4YZ 0.00004 0.00004 -0.00001 0.00001 0.00000 46 4 C 1S 0.00049 -0.00100 0.15259 -0.03700 0.69377 47 2S -0.00012 -0.00018 0.00697 -0.00173 0.03448 48 2PX 0.00011 0.00000 0.00033 -0.00010 -0.00010 49 2PY 0.00001 0.00004 -0.00013 0.00015 0.00007 50 2PZ 0.00000 0.00005 -0.00002 -0.00001 0.00000 51 3S 0.00037 0.00280 0.00366 -0.00202 -0.00825 52 3PX -0.00013 -0.00131 -0.00251 0.00135 0.00131 53 3PY 0.00035 -0.00147 0.00030 -0.00005 -0.00069 54 3PZ -0.00001 0.00014 0.00024 -0.00006 -0.00010 55 4XX 0.00000 -0.00005 -0.00167 0.00043 -0.00652 56 4YY 0.00002 -0.00002 -0.00172 0.00041 -0.00681 57 4ZZ -0.00010 -0.00005 -0.00165 0.00038 -0.00678 58 4XY -0.00004 0.00001 0.00006 0.00003 -0.00007 59 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 60 4YZ -0.00001 0.00001 0.00001 0.00000 0.00002 61 5 C 1S 0.00049 0.00100 0.05493 0.14734 0.69019 62 2S -0.00012 0.00018 0.00247 0.00676 0.03430 63 2PX 0.00011 0.00000 0.00010 0.00032 -0.00010 64 2PY -0.00001 0.00004 -0.00005 0.00019 -0.00007 65 2PZ 0.00000 0.00005 0.00002 0.00001 0.00000 66 3S 0.00039 -0.00280 0.00037 0.00416 -0.00816 67 3PX -0.00014 0.00131 -0.00029 -0.00284 0.00129 68 3PY -0.00034 -0.00148 -0.00013 -0.00028 0.00070 69 3PZ 0.00001 0.00014 -0.00008 -0.00023 0.00010 70 4XX 0.00000 0.00005 -0.00058 -0.00162 -0.00648 71 4YY 0.00002 0.00002 -0.00062 -0.00165 -0.00678 72 4ZZ -0.00010 0.00005 -0.00061 -0.00158 -0.00675 73 4XY 0.00004 0.00001 -0.00006 -0.00004 0.00006 74 4XZ 0.00001 0.00002 -0.00001 0.00001 0.00004 75 4YZ -0.00001 -0.00001 0.00000 0.00001 0.00002 76 6 C 1S 0.01561 0.01666 0.28584 0.93731 -0.11771 77 2S 0.00050 0.00064 0.01416 0.04669 -0.00633 78 2PX 0.00015 0.00007 -0.00003 -0.00016 -0.00021 79 2PY -0.00014 -0.00001 0.00002 0.00015 -0.00021 80 2PZ 0.00000 0.00003 0.00000 -0.00004 0.00002 81 3S 0.00311 0.00516 -0.00369 -0.01483 0.00523 82 3PX -0.00192 -0.00168 0.00006 0.00010 0.00117 83 3PY 0.00123 0.00216 -0.00044 -0.00255 0.00154 84 3PZ -0.00025 -0.00037 0.00016 0.00032 -0.00010 85 4XX -0.00044 -0.00041 -0.00261 -0.00869 0.00090 86 4YY -0.00023 -0.00027 -0.00268 -0.00877 0.00098 87 4ZZ -0.00033 -0.00025 -0.00279 -0.00900 0.00100 88 4XY 0.00008 0.00011 0.00006 0.00014 -0.00002 89 4XZ -0.00002 -0.00005 -0.00001 0.00003 -0.00001 90 4YZ 0.00004 -0.00004 0.00000 -0.00002 0.00000 91 7 H 1S -0.00006 0.00018 0.00004 -0.00010 0.00002 92 2S 0.00176 0.00207 0.00040 0.00009 0.00007 93 8 H 1S -0.00006 -0.00018 -0.00006 0.00009 0.00002 94 2S 0.00178 -0.00205 0.00030 0.00028 0.00007 95 9 H 1S -0.00008 0.00004 -0.00039 0.00012 0.00004 96 2S 0.00035 -0.00029 0.00140 -0.00036 0.00009 97 10 H 1S -0.00003 0.00007 -0.00006 -0.00002 -0.00032 98 2S 0.00010 0.00040 0.00071 -0.00021 0.00115 99 11 H 1S -0.00003 -0.00007 -0.00005 -0.00004 -0.00031 100 2S 0.00011 -0.00040 0.00022 0.00071 0.00115 101 12 H 1S -0.00007 -0.00004 -0.00012 -0.00039 0.00003 102 2S 0.00035 0.00029 0.00048 0.00136 0.00009 103 13 H 1S -0.00007 -0.00025 -0.00023 0.00001 0.00001 104 2S 0.00205 -0.00190 0.00038 -0.00038 -0.00008 105 14 H 1S -0.00007 0.00025 -0.00012 -0.00019 0.00001 106 2S 0.00204 0.00192 -0.00010 0.00053 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83034 -0.73573 -0.73538 -0.61221 1 1 C 1S 0.00159 -0.08891 -0.11013 0.06533 -0.09969 2 2S 0.00028 0.16585 0.21323 -0.12595 0.20104 3 2PX -0.00004 0.03812 -0.02322 -0.04483 -0.01753 4 2PY 0.00000 0.01953 0.04000 0.06576 -0.09942 5 2PZ 0.00002 0.01078 0.00824 -0.00045 -0.02962 6 3S -0.00343 0.13043 0.18351 -0.10999 0.19906 7 3PX -0.00112 0.00740 -0.01056 -0.00687 -0.01097 8 3PY -0.00059 0.00398 0.00534 0.01484 -0.03774 9 3PZ -0.00049 -0.00117 0.00156 0.00202 -0.01321 10 4XX 0.00009 0.00180 -0.00535 -0.00608 -0.00042 11 4YY 0.00005 0.00132 0.00355 0.00674 -0.01030 12 4ZZ 0.00004 -0.00319 0.00002 0.00075 0.00399 13 4XY -0.00001 -0.00046 0.00176 0.00408 0.00252 14 4XZ -0.00002 0.00095 -0.00126 -0.00099 -0.00146 15 4YZ -0.00004 0.00087 0.00150 0.00242 -0.00407 16 2 C 1S -0.00158 -0.08891 -0.11059 -0.06456 0.09968 17 2S -0.00028 0.16585 0.21412 0.12446 -0.20103 18 2PX 0.00004 0.03812 -0.02290 0.04498 0.01755 19 2PY 0.00000 -0.01953 -0.03954 0.06604 -0.09943 20 2PZ 0.00002 -0.01078 -0.00825 -0.00040 -0.02961 21 3S 0.00343 0.13042 0.18428 0.10870 -0.19906 22 3PX 0.00111 0.00740 -0.01051 0.00694 0.01097 23 3PY -0.00059 -0.00398 -0.00524 0.01488 -0.03773 24 3PZ -0.00049 0.00117 -0.00154 0.00204 -0.01321 25 4XX -0.00009 0.00180 -0.00531 0.00612 0.00042 26 4YY -0.00005 0.00131 0.00350 -0.00676 0.01030 27 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 28 4XY -0.00001 0.00046 -0.00174 0.00409 0.00252 29 4XZ -0.00002 -0.00095 0.00126 -0.00100 -0.00146 30 4YZ 0.00004 0.00087 0.00149 -0.00243 0.00407 31 3 C 1S 0.10430 -0.09345 0.01328 -0.12708 -0.01629 32 2S 0.00567 0.17796 -0.02581 0.24761 0.03184 33 2PX 0.00014 0.00901 -0.11124 0.01588 0.17694 34 2PY -0.00015 -0.05393 0.01220 -0.01934 -0.00991 35 2PZ -0.00001 0.00480 0.00839 0.00444 -0.02484 36 3S -0.00856 0.11452 -0.02321 0.19640 0.04512 37 3PX -0.00106 -0.00190 -0.01988 -0.00153 0.04358 38 3PY 0.00327 -0.00372 0.00462 0.00222 -0.00772 39 3PZ -0.00016 0.00039 0.00141 0.00039 -0.00630 40 4XX -0.00067 0.00322 0.00219 0.00280 -0.00229 41 4YY -0.00077 0.00207 -0.00011 0.00072 0.00003 42 4ZZ -0.00088 -0.00996 0.00162 -0.01210 -0.00186 43 4XY -0.00005 -0.00092 0.00963 -0.00156 -0.00825 44 4XZ -0.00003 -0.00143 -0.00123 -0.00183 0.00177 45 4YZ -0.00001 -0.00130 -0.00062 -0.00177 0.00138 46 4 C 1S -0.69259 -0.09458 0.10641 -0.07149 -0.08167 47 2S -0.03499 0.18047 -0.20789 0.14198 0.16626 48 2PX 0.00019 -0.05321 -0.00170 -0.06320 -0.01277 49 2PY 0.00030 -0.02130 0.04076 0.08238 0.10010 50 2PZ -0.00003 0.00607 -0.00474 -0.00071 -0.01325 51 3S 0.01774 0.11776 -0.15071 0.09312 0.12215 52 3PX -0.00407 -0.00427 -0.01014 0.01021 0.02883 53 3PY -0.00310 -0.00420 0.00777 0.01910 0.02990 54 3PZ 0.00057 0.00032 -0.00007 -0.00161 -0.00663 55 4XX 0.00621 0.00286 0.00110 0.00650 0.00382 56 4YY 0.00605 0.00287 -0.00520 -0.00714 -0.00766 57 4ZZ 0.00649 -0.01027 0.01052 -0.00642 -0.00662 58 4XY 0.00016 -0.00053 -0.00092 -0.00511 0.00013 59 4XZ 0.00000 -0.00116 0.00116 -0.00108 -0.00079 60 4YZ 0.00006 -0.00143 0.00213 0.00022 0.00007 61 5 C 1S 0.69610 -0.09458 0.10691 0.07074 0.08167 62 2S 0.03517 0.18048 -0.20888 -0.14051 -0.16626 63 2PX -0.00019 -0.05321 -0.00125 0.06320 0.01276 64 2PY 0.00030 0.02129 -0.04018 0.08268 0.10011 65 2PZ -0.00003 -0.00607 0.00473 -0.00074 -0.01325 66 3S -0.01778 0.11776 -0.15135 -0.09205 -0.12215 67 3PX 0.00408 -0.00427 -0.01021 -0.01014 -0.02883 68 3PY -0.00310 0.00420 -0.00764 0.01916 0.02989 69 3PZ 0.00057 -0.00032 0.00006 -0.00161 -0.00663 70 4XX -0.00624 0.00286 0.00105 -0.00650 -0.00382 71 4YY -0.00609 0.00287 -0.00515 0.00717 0.00766 72 4ZZ -0.00652 -0.01027 0.01057 0.00635 0.00662 73 4XY 0.00016 0.00053 0.00088 -0.00512 0.00013 74 4XZ 0.00000 0.00116 -0.00116 -0.00107 -0.00079 75 4YZ -0.00006 -0.00143 0.00213 -0.00024 -0.00007 76 6 C 1S -0.10504 -0.09345 0.01417 0.12698 0.01629 77 2S -0.00571 0.17797 -0.02755 -0.24743 -0.03185 78 2PX -0.00014 0.00901 -0.11135 -0.01510 -0.17695 79 2PY -0.00015 0.05393 -0.01235 -0.01925 -0.00993 80 2PZ -0.00001 -0.00479 -0.00836 0.00449 -0.02484 81 3S 0.00858 0.11452 -0.02458 -0.19623 -0.04512 82 3PX 0.00107 -0.00190 -0.01987 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-0.00147 -0.01650 -0.00274 103 13 H 1S -0.00010 0.04225 0.06665 0.03866 -0.09244 104 2S 0.00014 0.00201 0.01523 0.00586 -0.03349 105 14 H 1S 0.00010 0.04226 0.06639 -0.03913 0.09246 106 2S -0.00014 0.00201 0.01519 -0.00597 0.03349 11 12 13 14 15 O O O O O Eigenvalues -- -0.58447 -0.50004 -0.47833 -0.44084 -0.41873 1 1 C 1S 0.04043 0.00301 0.04344 -0.02256 0.00070 2 2S -0.08261 -0.00616 -0.08762 0.04650 -0.00315 3 2PX 0.10329 0.12509 0.07747 -0.09889 -0.19089 4 2PY -0.08685 0.08661 -0.00638 -0.07725 0.14976 5 2PZ 0.00359 0.00632 0.16409 0.23609 0.02647 6 3S -0.07790 -0.01167 -0.11526 0.06510 -0.01011 7 3PX 0.04005 0.05301 0.03581 -0.03745 -0.07960 8 3PY -0.02383 0.04007 -0.00484 -0.04029 0.07386 9 3PZ 0.00004 -0.00428 0.06906 0.10592 0.00649 10 4XX 0.00747 0.00258 0.00410 0.00347 -0.00128 11 4YY -0.00147 -0.00202 0.00765 -0.00315 0.00131 12 4ZZ -0.00304 -0.00466 -0.00845 -0.00311 0.00161 13 4XY -0.00580 0.00249 -0.00754 0.01000 0.00378 14 4XZ 0.00290 0.00366 -0.00087 -0.00736 -0.00350 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0.01396 -0.00151 -0.02691 -0.01022 -0.01967 51 3S 2.80549 -1.17573 -0.94684 0.19922 -2.16149 52 3PX -1.68073 0.58286 0.38089 -0.92226 0.91637 53 3PY -0.31081 -0.23164 -0.46182 1.51633 0.72018 54 3PZ 0.16341 -0.06163 -0.01669 -0.13960 -0.13615 55 4XX 0.48036 -0.20645 -0.52543 0.62878 0.36372 56 4YY -0.13576 -0.13631 0.29275 -0.50945 -0.49406 57 4ZZ -0.39216 0.27647 0.15102 -0.06869 0.33065 58 4XY -0.16929 0.45947 0.09791 -0.50817 0.63116 59 4XZ -0.11253 0.08335 0.08958 0.01949 -0.07732 60 4YZ 0.01763 -0.14825 0.00407 0.07896 0.07710 61 5 C 1S 0.05511 0.02910 0.02168 -0.00170 -0.06892 62 2S 0.25890 -0.14825 -0.12176 -0.12398 0.12092 63 2PX 0.12427 0.40739 0.20010 0.30921 -0.09488 64 2PY 0.12510 0.32684 -0.02920 0.35804 0.04426 65 2PZ 0.01396 0.00152 0.02692 -0.01021 -0.01968 66 3S -2.80799 -1.17065 -0.94734 -0.19938 2.16155 67 3PX 1.68199 0.57947 0.38122 0.92214 -0.91644 68 3PY -0.31024 0.23194 0.46188 1.51653 0.72006 69 3PZ 0.16360 0.06136 0.01674 -0.13955 -0.13617 70 4XX -0.48058 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1.46604 -1.14472 1.35285 3 2PX 0.04870 -0.05338 -0.01452 0.09647 -0.02201 4 2PY 0.00696 0.06341 0.02084 -0.03429 -0.06112 5 2PZ 0.00102 -0.02263 0.00843 0.00718 -0.01442 6 3S 0.37513 -0.49105 1.04327 -1.31483 1.70458 7 3PX -0.07369 0.07376 -0.01553 -0.23959 0.01021 8 3PY -0.07787 -0.08850 -0.10003 0.06733 0.11125 9 3PZ 0.06351 0.06807 -0.02999 0.05085 0.00411 10 4XX -0.37984 0.24183 -0.99025 0.92787 -0.91075 11 4YY -0.36668 0.38545 -0.88889 0.76192 -1.08015 12 4ZZ -0.42390 0.39040 -1.04287 0.77945 -0.93641 13 4XY -0.04470 0.08145 -0.02233 -0.11039 0.00126 14 4XZ 0.01352 -0.02398 0.01689 0.03963 0.00469 15 4YZ 0.00638 0.02840 0.02390 -0.06213 -0.05243 16 2 C 1S -0.10922 -0.10175 -0.26800 0.21114 0.25155 17 2S 0.65513 0.47958 1.46589 -1.14500 -1.35264 18 2PX 0.04871 0.05336 -0.01453 0.09647 0.02200 19 2PY -0.00695 0.06342 -0.02085 0.03429 -0.06113 20 2PZ -0.00103 -0.02264 -0.00842 -0.00719 -0.01441 21 3S 0.37521 0.49120 1.04332 -1.31521 -1.70433 22 3PX -0.07372 -0.07372 -0.01544 -0.23963 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2PX -0.01784 0.10155 -0.15716 -0.15348 -0.11873 64 2PY 0.03941 0.14692 -0.06957 -0.10596 0.06538 65 2PZ -0.00564 -0.00247 -0.00428 -0.00538 -0.02453 66 3S 0.60021 -0.35678 -0.90299 -0.74345 -1.74808 67 3PX 0.03715 -0.03808 0.24615 0.23488 0.34955 68 3PY -0.01700 -0.14283 0.04487 0.03083 -0.16196 69 3PZ 0.00816 -0.00067 0.03342 0.02565 0.04598 70 4XX -1.07700 0.45090 0.82009 0.45139 1.00436 71 4YY -0.95427 0.63197 0.64971 0.35845 1.15942 72 4ZZ -1.03954 0.56878 0.73391 0.30049 0.90412 73 4XY 0.00667 -0.05382 0.07811 0.12360 0.10719 74 4XZ -0.00892 0.00126 0.00381 0.01385 -0.00875 75 4YZ -0.01474 -0.01804 0.01869 0.00941 -0.02276 76 6 C 1S -0.16087 0.29554 -0.13848 -0.26721 -0.05306 77 2S 1.13902 -1.82630 0.78126 1.55318 0.20434 78 2PX 0.08436 -0.01641 -0.17216 -0.03285 -0.17193 79 2PY 0.06927 0.04815 -0.06425 -0.14181 -0.07192 80 2PZ -0.00122 -0.00951 -0.00281 0.01212 -0.01319 81 3S 0.21847 -0.92602 0.64647 1.75736 0.49669 82 3PX 0.00096 -0.00705 0.23903 -0.07667 0.29168 83 3PY -0.06472 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H 1S 0.00017 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00192 0.00000 -0.00017 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S -0.00005 0.00000 0.00001 0.00000 -0.00017 101 102 103 104 105 101 12 H 1S 0.21683 102 2S 0.11415 0.15950 103 13 H 1S 0.00000 0.00000 0.21300 104 2S 0.00000 -0.00005 0.11495 0.16682 105 14 H 1S 0.00000 0.00017 0.00000 0.00046 0.21301 106 2S 0.00015 0.00192 0.00046 0.00548 0.11495 106 106 2S 0.16680 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.67957 3 2PX 0.70646 4 2PY 0.69338 5 2PZ 0.70842 6 3S 0.59894 7 3PX 0.30010 8 3PY 0.25673 9 3PZ 0.33749 10 4XX 0.00061 11 4YY -0.00258 12 4ZZ 0.00640 13 4XY 0.00980 14 4XZ 0.00713 15 4YZ 0.00530 16 2 C 1S 1.99209 17 2S 0.67957 18 2PX 0.70647 19 2PY 0.69339 20 2PZ 0.70840 21 3S 0.59894 22 3PX 0.30009 23 3PY 0.25672 24 3PZ 0.33750 25 4XX 0.00061 26 4YY -0.00258 27 4ZZ 0.00640 28 4XY 0.00980 29 4XZ 0.00713 30 4YZ 0.00530 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74660 34 2PY 0.73949 35 2PZ 0.56640 36 3S 0.52844 37 3PX 0.17774 38 3PY 0.23346 39 3PZ 0.41766 40 4XX 0.00061 41 4YY 0.01391 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99184 47 2S 0.70837 48 2PX 0.76080 49 2PY 0.73433 50 2PZ 0.57778 51 3S 0.50172 52 3PX 0.19967 53 3PY 0.19938 54 3PZ 0.43310 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 1.99184 62 2S 0.70838 63 2PX 0.76080 64 2PY 0.73434 65 2PZ 0.57778 66 3S 0.50171 67 3PX 0.19969 68 3PY 0.19937 69 3PZ 0.43309 70 4XX 0.01116 71 4YY 0.00135 72 4ZZ -0.02373 73 4XY 0.01177 74 4XZ 0.00373 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74659 79 2PY 0.73952 80 2PZ 0.56641 81 3S 0.52842 82 3PX 0.17775 83 3PY 0.23343 84 3PZ 0.41767 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00956 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.52697 92 2S 0.33318 93 8 H 1S 0.52698 94 2S 0.33314 95 9 H 1S 0.53324 96 2S 0.34186 97 10 H 1S 0.53372 98 2S 0.34367 99 11 H 1S 0.53372 100 2S 0.34368 101 12 H 1S 0.53325 102 2S 0.34185 103 13 H 1S 0.52382 104 2S 0.32859 105 14 H 1S 0.52383 106 2S 0.32857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040185 0.362527 -0.028675 -0.028927 -0.030641 0.372526 2 C 0.362527 5.040167 0.372530 -0.030644 -0.028923 -0.028673 3 C -0.028675 0.372530 4.922795 0.670243 -0.031664 -0.037671 4 C -0.028927 -0.030644 0.670243 4.825989 0.429169 -0.031663 5 C -0.030641 -0.028923 -0.031664 0.429169 4.825970 0.670257 6 C 0.372526 -0.028673 -0.037671 -0.031663 0.670257 4.922768 7 H 0.365521 -0.032529 0.003501 0.000788 0.002299 -0.030321 8 H -0.032528 0.365527 -0.030316 0.002299 0.000788 0.003500 9 H 0.004289 -0.055435 0.361650 -0.035668 0.005227 0.000227 10 H -0.000089 0.006349 -0.049845 0.361995 -0.049161 0.006189 11 H 0.006350 -0.000089 0.006190 -0.049164 0.361992 -0.049849 12 H -0.055436 0.004289 0.000227 0.005227 -0.035668 0.361657 13 H -0.035408 0.360141 -0.041576 -0.006253 0.003190 0.001170 14 H 0.360141 -0.035410 0.001169 0.003189 -0.006251 -0.041567 7 8 9 10 11 12 1 C 0.365521 -0.032528 0.004289 -0.000089 0.006350 -0.055436 2 C -0.032529 0.365527 -0.055435 0.006349 -0.000089 0.004289 3 C 0.003501 -0.030316 0.361650 -0.049845 0.006190 0.000227 4 C 0.000788 0.002299 -0.035668 0.361995 -0.049164 0.005227 5 C 0.002299 0.000788 0.005227 -0.049161 0.361992 -0.035668 6 C -0.030321 0.003500 0.000227 0.006189 -0.049849 0.361657 7 H 0.601014 0.001299 -0.000150 0.000009 -0.000145 -0.004141 8 H 0.001299 0.600980 -0.004141 -0.000145 0.000009 -0.000150 9 H -0.000150 -0.004141 0.604648 -0.007566 -0.000167 0.000012 10 H 0.000009 -0.000145 -0.007566 0.615748 -0.005758 -0.000167 11 H -0.000145 0.000009 -0.000167 -0.005758 0.615762 -0.007566 12 H -0.004141 -0.000150 0.000012 -0.000167 -0.007566 0.604636 13 H -0.009105 -0.037892 0.002233 -0.000180 0.000013 -0.000052 14 H -0.037894 -0.009103 -0.000052 0.000013 -0.000180 0.002232 13 14 1 C -0.035408 0.360141 2 C 0.360141 -0.035410 3 C -0.041576 0.001169 4 C -0.006253 0.003189 5 C 0.003190 -0.006251 6 C 0.001170 -0.041567 7 H -0.009105 -0.037894 8 H -0.037892 -0.009103 9 H 0.002233 -0.000052 10 H -0.000180 0.000013 11 H 0.000013 -0.000180 12 H -0.000052 0.002232 13 H 0.609729 0.006399 14 H 0.006399 0.609712 Mulliken charges: 1 1 C -0.299834 2 C -0.299825 3 C -0.118558 4 C -0.116579 5 C -0.116583 6 C -0.118550 7 H 0.139855 8 H 0.139873 9 H 0.124894 10 H 0.122609 11 H 0.122603 12 H 0.124901 13 H 0.147592 14 H 0.147602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012377 2 C -0.012360 3 C 0.006336 4 C 0.006030 5 C 0.006020 6 C 0.006351 Electronic spatial extent (au): = 510.8891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1721 YY= -34.7565 ZZ= -38.5365 XY= 0.0000 XZ= 0.0003 YZ= -0.4008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6496 YY= 1.0652 ZZ= -2.7148 XY= 0.0000 XZ= 0.0003 YZ= -0.4008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6513 YYY= -0.0008 ZZZ= 0.0000 XYY= -0.6973 XXY= 0.0011 XXZ= -0.0002 XZZ= -2.9712 YZZ= -0.0003 YYZ= -0.0002 XYZ= -0.4099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9472 YYYY= -298.6261 ZZZZ= -58.1559 XXXY= -0.0001 XXXZ= 0.0022 YYYX= -0.0009 YYYZ= -3.7679 ZZZX= 0.0004 ZZZY= 1.5735 XXYY= -104.0323 XXZZ= -65.0892 YYZZ= -66.6053 XXYZ= -2.9574 YYXZ= 0.0002 ZZXY= 0.0003 N-N= 2.183763611870D+02 E-N=-9.765374551793D+02 KE= 2.310713786750D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186313 15.882193 2 O -10.186113 15.887968 3 O -10.180666 15.878525 4 O -10.180660 15.878837 5 O -10.178187 15.878754 6 O -10.177866 15.886296 7 O -0.830336 1.424508 8 O -0.735725 1.479414 9 O -0.735377 1.570472 10 O -0.612212 1.435758 11 O -0.584466 1.399976 12 O -0.500043 0.935354 13 O -0.478328 1.209651 14 O -0.440841 1.000878 15 O -0.418729 1.378085 16 O -0.408703 1.207500 17 O -0.383883 1.203088 18 O -0.363558 1.065243 19 O -0.329090 1.375283 20 O -0.311839 1.341004 21 O -0.300702 1.026254 22 O -0.203253 1.190649 23 V -0.017216 1.267642 24 V 0.088382 1.113716 25 V 0.097546 1.113676 26 V 0.134112 0.915307 27 V 0.137014 1.050454 28 V 0.149955 1.000541 29 V 0.168559 1.265997 30 V 0.174852 1.226437 31 V 0.194428 1.177214 32 V 0.216021 1.086298 33 V 0.236977 1.438337 34 V 0.262686 1.660666 35 V 0.266441 1.448167 36 V 0.347030 1.431909 37 V 0.425253 1.886687 38 V 0.487082 1.512782 39 V 0.501631 1.713228 40 V 0.528896 1.953591 41 V 0.547223 1.768957 42 V 0.584230 2.162224 43 V 0.588208 1.974661 44 V 0.608540 2.151639 45 V 0.610811 2.059693 46 V 0.637018 2.108545 47 V 0.648320 2.478047 48 V 0.656131 2.009434 49 V 0.660846 2.312666 50 V 0.716896 2.239153 51 V 0.732911 2.198568 52 V 0.767237 2.558000 53 V 0.832922 2.604676 54 V 0.852447 2.738784 55 V 0.856916 2.494066 56 V 0.867472 2.719583 57 V 0.876746 2.633475 58 V 0.907073 2.702618 59 V 0.910166 2.464721 60 V 0.938462 2.609102 61 V 0.944794 2.675854 62 V 0.968010 2.497570 63 V 1.046857 2.081493 64 V 1.061008 2.261078 65 V 1.076312 2.200216 66 V 1.168254 2.278647 67 V 1.235510 2.286381 68 V 1.347814 2.475587 69 V 1.365496 2.406439 70 V 1.411459 2.460103 71 V 1.495014 2.629048 72 V 1.515408 2.709095 73 V 1.583234 2.714444 74 V 1.620711 2.786929 75 V 1.724167 3.066725 76 V 1.752685 2.803007 77 V 1.851399 3.071374 78 V 1.872407 3.152876 79 V 1.875351 3.142597 80 V 1.932582 3.326726 81 V 1.962239 3.505128 82 V 2.009124 3.468357 83 V 2.042818 3.295304 84 V 2.063976 3.407160 85 V 2.166106 3.491707 86 V 2.196694 3.570095 87 V 2.218145 3.541152 88 V 2.239648 3.489131 89 V 2.338439 3.662034 90 V 2.361784 3.714612 91 V 2.394884 3.749328 92 V 2.512851 3.905959 93 V 2.540033 4.147601 94 V 2.567596 3.887504 95 V 2.618647 4.105439 96 V 2.678674 4.283644 97 V 2.691529 4.611975 98 V 2.749306 4.434036 99 V 2.960339 4.843866 100 V 3.200485 4.950062 101 V 4.094929 10.158870 102 V 4.165708 10.207421 103 V 4.171303 10.224832 104 V 4.363701 10.191268 105 V 4.390790 10.252983 106 V 4.620330 10.358476 Total kinetic energy from orbitals= 2.310713786750D+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 -0.008445307 0.000100831 0.004636145 2 6 -0.008404519 -0.000077129 -0.004689079 3 6 0.001482939 -0.004624275 0.003889392 4 6 -0.001099704 0.000082806 0.001532368 5 6 -0.001069729 -0.000083232 -0.001535366 6 6 0.001471033 0.004593498 -0.003881102 7 1 0.004464352 -0.002308890 0.004565118 8 1 0.004444669 0.002291469 -0.004545809 9 1 0.004406042 -0.001340035 -0.000325924 10 1 -0.001289114 -0.003309386 -0.000441019 11 1 -0.001290138 0.003309418 0.000442987 12 1 0.004405643 0.001360303 0.000323033 13 1 0.000461407 0.000088088 0.005063294 14 1 0.000462427 -0.000083466 -0.005034039 ------------------------------------------------------------------- Cartesian Forces: Max 0.008445307 RMS 0.003384347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006629755 RMS 0.002403020 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05795 0.09484 0.09547 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21197 0.21999 0.27770 0.31024 0.31653 Eigenvalues --- 0.32379 0.32385 0.32886 0.32892 0.35141 Eigenvalues --- 0.35141 0.35175 0.35179 0.35486 0.53761 Eigenvalues --- 0.55626 RFO step: Lambda=-2.16915595D-03 EMin= 5.33751008D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02478755 RMS(Int)= 0.00052415 Iteration 2 RMS(Cart)= 0.00054390 RMS(Int)= 0.00025734 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91126 0.00334 0.00000 0.01032 0.01013 2.92139 R2 2.83797 0.00595 0.00000 0.01765 0.01765 2.85562 R3 2.09253 -0.00663 0.00000 -0.02003 -0.02003 2.07250 R4 2.10145 -0.00498 0.00000 -0.01528 -0.01528 2.08617 R5 2.83797 0.00595 0.00000 0.01765 0.01765 2.85562 R6 2.09241 -0.00660 0.00000 -0.01993 -0.01993 2.07249 R7 2.10155 -0.00501 0.00000 -0.01537 -0.01537 2.08618 R8 2.53654 -0.00177 0.00000 -0.00273 -0.00266 2.53388 R9 2.05391 0.00116 0.00000 0.00329 0.00329 2.05720 R10 2.76791 0.00396 0.00000 0.01206 0.01214 2.78005 R11 2.05446 0.00026 0.00000 0.00073 0.00073 2.05520 R12 2.53651 -0.00176 0.00000 -0.00270 -0.00263 2.53388 R13 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R14 2.05385 0.00118 0.00000 0.00335 0.00335 2.05720 A1 1.97865 0.00001 0.00000 -0.00633 -0.00685 1.97180 A2 1.90966 0.00067 0.00000 0.00588 0.00618 1.91585 A3 1.91227 0.00014 0.00000 0.00591 0.00589 1.91816 A4 1.92580 -0.00070 0.00000 -0.00311 -0.00310 1.92269 A5 1.88466 0.00055 0.00000 0.00727 0.00762 1.89228 A6 1.84808 -0.00072 0.00000 -0.00983 -0.00990 1.83818 A7 1.97859 0.00002 0.00000 -0.00627 -0.00679 1.97180 A8 1.90970 0.00066 0.00000 0.00585 0.00615 1.91585 A9 1.91227 0.00014 0.00000 0.00590 0.00589 1.91816 A10 1.92589 -0.00071 0.00000 -0.00319 -0.00318 1.92271 A11 1.88456 0.00055 0.00000 0.00735 0.00769 1.89225 A12 1.84811 -0.00072 0.00000 -0.00985 -0.00992 1.83820 A13 2.12766 -0.00197 0.00000 -0.01438 -0.01466 2.11300 A14 2.01881 0.00547 0.00000 0.03441 0.03417 2.05298 A15 2.13627 -0.00351 0.00000 -0.02113 -0.02128 2.11499 A16 2.10497 0.00168 0.00000 0.00537 0.00525 2.11022 A17 2.13637 -0.00444 0.00000 -0.02485 -0.02498 2.11139 A18 2.04185 0.00276 0.00000 0.01955 0.01940 2.06125 A19 2.10502 0.00167 0.00000 0.00533 0.00521 2.11023 A20 2.04182 0.00277 0.00000 0.01957 0.01942 2.06124 A21 2.13635 -0.00443 0.00000 -0.02483 -0.02496 2.11139 A22 2.12762 -0.00196 0.00000 -0.01434 -0.01462 2.11300 A23 2.01882 0.00546 0.00000 0.03439 0.03415 2.05297 A24 2.13630 -0.00352 0.00000 -0.02115 -0.02130 2.11500 D1 0.56996 0.00121 0.00000 0.06002 0.06030 0.63027 D2 2.72776 0.00080 0.00000 0.05583 0.05595 2.78371 D3 -1.53642 0.00039 0.00000 0.05062 0.05084 -1.48558 D4 2.72765 0.00080 0.00000 0.05591 0.05603 2.78369 D5 -1.39774 0.00039 0.00000 0.05172 0.05168 -1.34606 D6 0.62127 -0.00002 0.00000 0.04651 0.04657 0.66784 D7 -1.53659 0.00040 0.00000 0.05075 0.05097 -1.48562 D8 0.62120 -0.00002 0.00000 0.04655 0.04662 0.66782 D9 2.64021 -0.00043 0.00000 0.04134 0.04150 2.68171 D10 -0.40873 -0.00058 0.00000 -0.03981 -0.03975 -0.44848 D11 2.76405 0.00019 0.00000 -0.00079 -0.00038 2.76367 D12 -2.55756 -0.00092 0.00000 -0.04057 -0.04055 -2.59811 D13 0.61522 -0.00015 0.00000 -0.00154 -0.00117 0.61404 D14 1.71336 0.00000 0.00000 -0.03128 -0.03136 1.68200 D15 -1.39705 0.00077 0.00000 0.00775 0.00802 -1.38903 D16 -0.40878 -0.00058 0.00000 -0.03980 -0.03974 -0.44852 D17 2.76403 0.00019 0.00000 -0.00080 -0.00039 2.76364 D18 -2.55769 -0.00092 0.00000 -0.04049 -0.04048 -2.59817 D19 0.61512 -0.00015 0.00000 -0.00150 -0.00113 0.61399 D20 1.71319 0.00000 0.00000 -0.03118 -0.03126 1.68193 D21 -1.39718 0.00077 0.00000 0.00781 0.00809 -1.38909 D22 0.02727 -0.00014 0.00000 -0.00084 -0.00096 0.02631 D23 -3.11695 0.00058 0.00000 0.03041 0.02981 -3.08714 D24 3.13553 -0.00080 0.00000 -0.04147 -0.04072 3.09482 D25 -0.00869 -0.00008 0.00000 -0.01022 -0.00995 -0.01864 D26 0.18612 0.00064 0.00000 0.02395 0.02422 0.21034 D27 -2.95297 -0.00003 0.00000 -0.00562 -0.00565 -2.95862 D28 -2.95298 -0.00003 0.00000 -0.00560 -0.00562 -2.95860 D29 0.19111 -0.00069 0.00000 -0.03517 -0.03549 0.15562 D30 0.02719 -0.00014 0.00000 -0.00081 -0.00093 0.02626 D31 3.13550 -0.00079 0.00000 -0.04148 -0.04072 3.09478 D32 -3.11704 0.00058 0.00000 0.03047 0.02987 -3.08717 D33 -0.00873 -0.00008 0.00000 -0.01019 -0.00992 -0.01865 Item Value Threshold Converged? Maximum Force 0.006630 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089329 0.001800 NO RMS Displacement 0.024922 0.001200 NO Predicted change in Energy=-1.135379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205852 0.747756 0.196087 2 6 0 -1.205945 -0.747596 -0.196128 3 6 0 0.116746 -1.427638 0.071342 4 6 0 1.260909 -0.729012 0.098648 5 6 0 1.261003 0.728838 -0.098658 6 6 0 0.116936 1.427625 -0.071342 7 1 0 -2.012822 1.269858 -0.332122 8 1 0 -2.013009 -1.269587 0.332031 9 1 0 0.115557 -2.511439 0.173714 10 1 0 2.217335 -1.226714 0.241256 11 1 0 2.217500 1.226411 -0.241260 12 1 0 0.115889 2.511426 -0.173683 13 1 0 -1.442500 -0.854665 -1.269115 14 1 0 -1.442466 0.854866 1.269053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545933 0.000000 3 C 2.548954 1.511129 0.000000 4 C 2.876674 2.484474 1.340871 0.000000 5 C 2.484474 2.876663 2.447165 1.471141 0.000000 6 C 1.511129 2.548955 2.858826 2.447172 1.340872 7 H 1.096720 2.177077 3.460394 3.859839 3.326430 8 H 2.177075 1.096713 2.151464 3.326444 3.859839 9 H 3.516955 2.234791 1.088625 2.120026 3.447554 10 H 3.952061 3.484209 2.117007 1.087564 2.203247 11 H 3.484211 3.952052 3.399245 2.203244 1.087566 12 H 2.234784 3.516955 3.946678 3.447561 2.120032 13 H 2.184164 1.103958 2.134566 3.032324 3.344605 14 H 1.103954 2.184166 3.012554 3.344661 3.032369 6 7 8 9 10 6 C 0.000000 7 H 2.151457 0.000000 8 H 3.460394 2.624858 0.000000 9 H 3.946679 4.368532 2.469424 0.000000 10 H 3.399251 4.945287 4.231536 2.464255 0.000000 11 H 2.117009 4.231520 4.945288 4.308351 2.500129 12 H 1.088623 2.469413 4.368525 5.034864 4.308357 13 H 3.012532 2.390988 1.749661 2.693361 3.976686 14 H 2.134583 1.749652 2.390990 3.867714 4.333992 11 12 13 14 11 H 0.000000 12 H 2.464264 0.000000 13 H 4.333931 3.867702 0.000000 14 H 3.976737 2.693352 3.060195 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 -1.201904 -0.745737 -0.202566 2 6 0 -1.201633 0.746166 0.202571 3 6 0 0.121227 1.428172 -0.058998 4 6 0 1.265219 0.729528 -0.092340 5 6 0 1.264954 -0.729974 0.092347 6 6 0 0.120716 -1.428218 0.058980 7 1 0 -2.009005 -1.272192 0.321102 8 1 0 -2.008565 1.272904 -0.321058 9 1 0 0.120304 2.512818 -0.151990 10 1 0 2.221768 1.228211 -0.230630 11 1 0 2.221328 -1.228997 0.230646 12 1 0 0.119402 -2.512864 0.151941 13 1 0 -1.438171 0.844007 1.276443 14 1 0 -1.438534 -0.843504 -1.276419 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297913 5.0255110 2.6431591 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 218.1146641226 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_cyclohexadiene_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001398 0.000001 0.000121 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) = -233.418609073 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 -0.000726753 -0.000833989 0.000512544 2 6 -0.000721570 0.000836512 -0.000518027 3 6 -0.001758112 -0.000969759 0.000032499 4 6 0.001301900 0.002749961 -0.001186738 5 6 0.001305011 -0.002747388 0.001186525 6 6 -0.001757987 0.000965806 -0.000031015 7 1 -0.000361790 -0.000386073 -0.000025392 8 1 -0.000364170 0.000383710 0.000026894 9 1 0.000939502 0.000384250 0.000531442 10 1 -0.000188897 -0.000495629 0.000200425 11 1 -0.000190366 0.000495561 -0.000199855 12 1 0.000940497 -0.000383198 -0.000532285 13 1 0.000790538 0.000562513 0.000218474 14 1 0.000792198 -0.000562277 -0.000215492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749961 RMS 0.000953285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060916 RMS 0.000497017 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5754D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05904 0.09466 0.09519 0.09751 0.12182 Eigenvalues --- 0.13966 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21217 0.21999 0.28138 0.30898 0.31015 Eigenvalues --- 0.32238 0.32382 0.32889 0.33075 0.35139 Eigenvalues --- 0.35141 0.35177 0.35194 0.37442 0.53758 Eigenvalues --- 0.56296 RFO step: Lambda=-2.37306336D-04 EMin= 5.05271758D-03 Quartic linear search produced a step of 0.10580. Iteration 1 RMS(Cart)= 0.02037775 RMS(Int)= 0.00023782 Iteration 2 RMS(Cart)= 0.00026525 RMS(Int)= 0.00007456 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92139 -0.00140 0.00107 -0.00655 -0.00556 2.91583 R2 2.85562 0.00044 0.00187 0.00087 0.00272 2.85833 R3 2.07250 0.00009 -0.00212 0.00060 -0.00152 2.07098 R4 2.08617 -0.00043 -0.00162 -0.00126 -0.00288 2.08329 R5 2.85562 0.00044 0.00187 0.00087 0.00271 2.85833 R6 2.07249 0.00010 -0.00211 0.00061 -0.00150 2.07099 R7 2.08618 -0.00044 -0.00163 -0.00127 -0.00289 2.08328 R8 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R9 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R10 2.78005 -0.00206 0.00128 -0.00562 -0.00427 2.77578 R11 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R12 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R13 2.05520 0.00009 0.00008 0.00026 0.00033 2.05554 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00073 2.05647 A1 1.97180 -0.00007 -0.00072 -0.00597 -0.00699 1.96480 A2 1.91585 -0.00042 0.00065 -0.00198 -0.00120 1.91465 A3 1.91816 -0.00011 0.00062 -0.00212 -0.00147 1.91669 A4 1.92269 0.00034 -0.00033 0.00657 0.00632 1.92901 A5 1.89228 0.00000 0.00081 -0.00160 -0.00072 1.89156 A6 1.83818 0.00029 -0.00105 0.00594 0.00485 1.84303 A7 1.97180 -0.00007 -0.00072 -0.00597 -0.00699 1.96481 A8 1.91585 -0.00041 0.00065 -0.00198 -0.00120 1.91465 A9 1.91816 -0.00011 0.00062 -0.00212 -0.00147 1.91669 A10 1.92271 0.00034 -0.00034 0.00656 0.00630 1.92900 A11 1.89225 0.00000 0.00081 -0.00158 -0.00069 1.89156 A12 1.83820 0.00029 -0.00105 0.00593 0.00483 1.84303 A13 2.11300 0.00010 -0.00155 -0.00217 -0.00388 2.10912 A14 2.05298 0.00099 0.00362 0.00777 0.01141 2.06440 A15 2.11499 -0.00108 -0.00225 -0.00562 -0.00783 2.10716 A16 2.11022 -0.00006 0.00056 -0.00129 -0.00080 2.10942 A17 2.11139 -0.00052 -0.00264 -0.00274 -0.00538 2.10601 A18 2.06125 0.00059 0.00205 0.00425 0.00631 2.06756 A19 2.11023 -0.00006 0.00055 -0.00130 -0.00082 2.10941 A20 2.06124 0.00059 0.00206 0.00426 0.00632 2.06756 A21 2.11139 -0.00052 -0.00264 -0.00274 -0.00537 2.10601 A22 2.11300 0.00010 -0.00155 -0.00217 -0.00387 2.10913 A23 2.05297 0.00099 0.00361 0.00777 0.01142 2.06439 A24 2.11500 -0.00108 -0.00225 -0.00563 -0.00784 2.10716 D1 0.63027 0.00007 0.00638 0.03368 0.04006 0.67033 D2 2.78371 0.00014 0.00592 0.03647 0.04238 2.82609 D3 -1.48558 0.00019 0.00538 0.04128 0.04669 -1.43889 D4 2.78369 0.00014 0.00593 0.03649 0.04241 2.82609 D5 -1.34606 0.00022 0.00547 0.03928 0.04473 -1.30133 D6 0.66784 0.00027 0.00493 0.04409 0.04903 0.71687 D7 -1.48562 0.00019 0.00539 0.04131 0.04673 -1.43889 D8 0.66782 0.00027 0.00493 0.04411 0.04905 0.71687 D9 2.68171 0.00031 0.00439 0.04892 0.05336 2.73507 D10 -0.44848 -0.00024 -0.00421 -0.02735 -0.03153 -0.48001 D11 2.76367 -0.00026 -0.00004 -0.02667 -0.02663 2.73704 D12 -2.59811 0.00010 -0.00429 -0.02540 -0.02966 -2.62777 D13 0.61404 0.00008 -0.00012 -0.02472 -0.02476 0.58928 D14 1.68200 -0.00042 -0.00332 -0.03511 -0.03846 1.64354 D15 -1.38903 -0.00044 0.00085 -0.03443 -0.03356 -1.42259 D16 -0.44852 -0.00024 -0.00420 -0.02732 -0.03150 -0.48003 D17 2.76364 -0.00026 -0.00004 -0.02665 -0.02662 2.73702 D18 -2.59817 0.00010 -0.00428 -0.02537 -0.02962 -2.62778 D19 0.61399 0.00008 -0.00012 -0.02470 -0.02473 0.58926 D20 1.68193 -0.00042 -0.00331 -0.03507 -0.03841 1.64352 D21 -1.38909 -0.00044 0.00086 -0.03440 -0.03353 -1.42262 D22 0.02631 0.00010 -0.00010 0.00962 0.00949 0.03580 D23 -3.08714 -0.00011 0.00315 0.00012 0.00321 -3.08394 D24 3.09482 0.00021 -0.00431 0.00947 0.00527 3.10008 D25 -0.01864 0.00000 -0.00105 -0.00002 -0.00101 -0.01965 D26 0.21034 -0.00020 0.00256 -0.00020 0.00236 0.21270 D27 -2.95862 -0.00002 -0.00060 0.00892 0.00833 -2.95029 D28 -2.95860 -0.00002 -0.00059 0.00892 0.00832 -2.95028 D29 0.15562 0.00017 -0.00376 0.01805 0.01429 0.16991 D30 0.02626 0.00010 -0.00010 0.00964 0.00952 0.03578 D31 3.09478 0.00021 -0.00431 0.00949 0.00528 3.10007 D32 -3.08717 -0.00011 0.00316 0.00014 0.00324 -3.08394 D33 -0.01865 0.00000 -0.00105 -0.00002 -0.00100 -0.01965 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066901 0.001800 NO RMS Displacement 0.020422 0.001200 NO Predicted change in Energy=-1.319062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206501 0.743413 0.206523 2 6 0 -1.206591 -0.743252 -0.206576 3 6 0 0.112311 -1.425803 0.080610 4 6 0 1.257859 -0.727109 0.104099 5 6 0 1.257958 0.726940 -0.104099 6 6 0 0.112502 1.425785 -0.080627 7 1 0 -2.027413 1.266750 -0.296720 8 1 0 -2.027590 -1.266485 0.296642 9 1 0 0.118382 -2.507801 0.196764 10 1 0 2.210642 -1.228836 0.257915 11 1 0 2.210811 1.228543 -0.257889 12 1 0 0.118721 2.507787 -0.196764 13 1 0 -1.415940 -0.831402 -1.285347 14 1 0 -1.415871 0.831598 1.285291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542992 0.000000 3 C 2.541775 1.512566 0.000000 4 C 2.871584 2.484007 1.342015 0.000000 5 C 2.484012 2.871579 2.445594 1.468879 0.000000 6 C 1.512566 2.541770 2.856143 2.445592 1.342016 7 H 1.095916 2.173013 3.459861 3.863825 3.334991 8 H 2.173017 1.095920 2.156671 3.334992 3.863828 9 H 3.510813 2.243183 1.088232 2.116095 3.442776 10 H 3.945792 3.482675 2.115000 1.087744 2.205385 11 H 3.482679 3.945789 3.400564 2.205387 1.087744 12 H 2.243183 3.510813 3.943363 3.442777 2.116097 13 H 2.179354 1.102426 2.134175 3.015069 3.312629 14 H 1.102431 2.179363 2.980346 3.312644 3.015082 6 7 8 9 10 6 C 0.000000 7 H 2.156670 0.000000 8 H 3.459862 2.601799 0.000000 9 H 3.943360 4.369806 2.481137 0.000000 10 H 3.400562 4.949413 4.238577 2.452966 0.000000 11 H 2.115001 4.238575 4.949416 4.306418 2.510929 12 H 1.088235 2.481140 4.369809 5.031003 4.306417 13 H 2.980333 2.398651 1.751029 2.713137 3.961277 14 H 2.134177 1.751028 2.398663 3.832808 4.295636 11 12 13 14 11 H 0.000000 12 H 2.452967 0.000000 13 H 4.295622 3.832803 0.000000 14 H 3.961287 2.713129 3.061658 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 -1.200605 -0.740575 -0.216037 2 6 0 -1.200531 0.740686 0.216041 3 6 0 0.118452 1.426704 -0.062380 4 6 0 1.263920 0.728237 -0.094791 5 6 0 1.263852 -0.728356 0.094795 6 6 0 0.118317 -1.426713 0.062375 7 1 0 -2.021583 -1.270211 0.280463 8 1 0 -2.021465 1.270405 -0.280454 9 1 0 0.124647 2.510099 -0.164687 10 1 0 2.216763 1.231782 -0.242168 11 1 0 2.216647 -1.231993 0.242167 12 1 0 0.124411 -2.510113 0.164666 13 1 0 -1.409883 0.815057 1.295848 14 1 0 -1.409972 -0.814933 -1.295848 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415785 5.0269743 2.6531169 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 218.2660996746 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_cyclohexadiene_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001354 0.000001 -0.000066 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) = -233.418799206 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 0.000492077 -0.000199600 -0.000562917 2 6 0.000489090 0.000197817 0.000567205 3 6 -0.000969856 -0.000331539 -0.000304005 4 6 0.000602801 0.001280451 -0.000246550 5 6 0.000601053 -0.001280545 0.000246891 6 6 -0.000969468 0.000334444 0.000303702 7 1 -0.000448528 0.000178146 -0.000157342 8 1 -0.000446694 -0.000176648 0.000155922 9 1 -0.000000892 0.000163802 0.000298549 10 1 -0.000011137 0.000047653 0.000118999 11 1 -0.000011198 -0.000047734 -0.000118996 12 1 -0.000000783 -0.000165574 -0.000298731 13 1 0.000336561 0.000337483 -0.000644144 14 1 0.000336975 -0.000338157 0.000641417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280545 RMS 0.000479867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032616 RMS 0.000246803 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3916D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05907 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16166 0.20718 Eigenvalues --- 0.21135 0.21999 0.28054 0.31003 0.31665 Eigenvalues --- 0.32382 0.32869 0.32889 0.34528 0.35141 Eigenvalues --- 0.35147 0.35177 0.35213 0.37850 0.53722 Eigenvalues --- 0.55692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53840456D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85345 -0.85345 Iteration 1 RMS(Cart)= 0.03184712 RMS(Int)= 0.00055769 Iteration 2 RMS(Cart)= 0.00062991 RMS(Int)= 0.00017904 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91583 -0.00049 -0.00474 -0.00040 -0.00532 2.91051 R2 2.85833 -0.00039 0.00232 -0.00238 -0.00012 2.85821 R3 2.07098 0.00049 -0.00130 0.00150 0.00020 2.07118 R4 2.08329 0.00054 -0.00246 0.00293 0.00048 2.08377 R5 2.85833 -0.00039 0.00232 -0.00238 -0.00012 2.85821 R6 2.07099 0.00049 -0.00128 0.00148 0.00021 2.07119 R7 2.08328 0.00054 -0.00247 0.00295 0.00048 2.08376 R8 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R9 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R10 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R11 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R12 2.53604 0.00066 0.00184 0.00105 0.00298 2.53902 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05647 -0.00013 -0.00063 0.00003 -0.00059 2.05587 A1 1.96480 0.00004 -0.00597 -0.00399 -0.01070 1.95410 A2 1.91465 -0.00007 -0.00102 0.00308 0.00235 1.91701 A3 1.91669 -0.00017 -0.00126 -0.00165 -0.00283 1.91387 A4 1.92901 0.00000 0.00539 0.00086 0.00648 1.93549 A5 1.89156 0.00004 -0.00061 -0.00022 -0.00069 1.89087 A6 1.84303 0.00017 0.00414 0.00225 0.00629 1.84932 A7 1.96481 0.00004 -0.00596 -0.00400 -0.01071 1.95410 A8 1.91465 -0.00007 -0.00103 0.00308 0.00235 1.91700 A9 1.91669 -0.00017 -0.00126 -0.00165 -0.00282 1.91386 A10 1.92900 0.00000 0.00537 0.00087 0.00648 1.93548 A11 1.89156 0.00004 -0.00059 -0.00023 -0.00068 1.89089 A12 1.84303 0.00017 0.00413 0.00226 0.00628 1.84931 A13 2.10912 -0.00003 -0.00331 -0.00350 -0.00721 2.10191 A14 2.06440 0.00007 0.00974 0.00012 0.01006 2.07445 A15 2.10716 -0.00003 -0.00668 0.00359 -0.00289 2.10427 A16 2.10942 -0.00005 -0.00069 -0.00101 -0.00188 2.10753 A17 2.10601 0.00005 -0.00459 0.00159 -0.00292 2.10309 A18 2.06756 0.00000 0.00538 -0.00070 0.00477 2.07233 A19 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10753 A20 2.06756 0.00000 0.00539 -0.00071 0.00477 2.07234 A21 2.10601 0.00005 -0.00459 0.00158 -0.00291 2.10310 A22 2.10913 -0.00003 -0.00330 -0.00351 -0.00721 2.10191 A23 2.06439 0.00007 0.00974 0.00013 0.01006 2.07445 A24 2.10716 -0.00003 -0.00669 0.00359 -0.00290 2.10427 D1 0.67033 0.00012 0.03419 0.02669 0.06083 0.73116 D2 2.82609 0.00010 0.03617 0.02726 0.06337 2.88946 D3 -1.43889 0.00017 0.03985 0.03080 0.07068 -1.36821 D4 2.82609 0.00010 0.03619 0.02726 0.06338 2.88947 D5 -1.30133 0.00007 0.03817 0.02783 0.06592 -1.23541 D6 0.71687 0.00014 0.04185 0.03137 0.07323 0.79010 D7 -1.43889 0.00017 0.03988 0.03079 0.07070 -1.36819 D8 0.71687 0.00014 0.04186 0.03136 0.07324 0.79011 D9 2.73507 0.00021 0.04554 0.03490 0.08055 2.81562 D10 -0.48001 -0.00007 -0.02691 -0.01543 -0.04224 -0.52226 D11 2.73704 -0.00014 -0.02273 -0.01878 -0.04144 2.69560 D12 -2.62777 0.00000 -0.02531 -0.01721 -0.04238 -2.67015 D13 0.58928 -0.00008 -0.02113 -0.02055 -0.04158 0.54771 D14 1.64354 -0.00023 -0.03282 -0.02025 -0.05309 1.59045 D15 -1.42259 -0.00031 -0.02864 -0.02360 -0.05229 -1.47489 D16 -0.48003 -0.00007 -0.02689 -0.01543 -0.04222 -0.52225 D17 2.73702 -0.00014 -0.02272 -0.01877 -0.04142 2.69560 D18 -2.62778 0.00000 -0.02528 -0.01721 -0.04235 -2.67013 D19 0.58926 -0.00008 -0.02111 -0.02055 -0.04155 0.54771 D20 1.64352 -0.00023 -0.03278 -0.02026 -0.05305 1.59047 D21 -1.42262 -0.00031 -0.02861 -0.02359 -0.05225 -1.47487 D22 0.03580 -0.00006 0.00810 -0.00721 0.00088 0.03667 D23 -3.08394 -0.00007 0.00274 -0.00042 0.00228 -3.08166 D24 3.10008 0.00002 0.00450 -0.00395 0.00062 3.10070 D25 -0.01965 0.00002 -0.00086 0.00284 0.00202 -0.01763 D26 0.21270 0.00007 0.00202 0.02003 0.02196 0.23467 D27 -2.95029 0.00008 0.00711 0.01343 0.02051 -2.92978 D28 -2.95028 0.00008 0.00710 0.01342 0.02049 -2.92978 D29 0.16991 0.00009 0.01220 0.00681 0.01904 0.18895 D30 0.03578 -0.00006 0.00812 -0.00721 0.00090 0.03669 D31 3.10007 0.00002 0.00451 -0.00394 0.00064 3.10071 D32 -3.08394 -0.00007 0.00276 -0.00043 0.00229 -3.08164 D33 -0.01965 0.00002 -0.00085 0.00284 0.00203 -0.01762 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105228 0.001800 NO RMS Displacement 0.031970 0.001200 NO Predicted change in Energy=-9.197656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204553 0.737204 0.222873 2 6 0 -1.204644 -0.737043 -0.222931 3 6 0 0.105351 -1.423726 0.093358 4 6 0 1.252116 -0.724011 0.117108 5 6 0 1.252218 0.723847 -0.117095 6 6 0 0.105541 1.423709 -0.093385 7 1 0 -2.044991 1.266090 -0.241035 8 1 0 -2.045160 -1.265823 0.240969 9 1 0 0.112883 -2.503028 0.229794 10 1 0 2.201661 -1.225980 0.289461 11 1 0 2.201833 1.225692 -0.289415 12 1 0 0.113223 2.503012 -0.229825 13 1 0 -1.373145 -0.795485 -1.311092 14 1 0 -1.373052 0.795669 1.311038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540178 0.000000 3 C 2.530265 1.512500 0.000000 4 C 2.860343 2.480214 1.343590 0.000000 5 C 2.480218 2.860344 2.443698 1.466678 0.000000 6 C 1.512500 2.530260 2.853551 2.443694 1.343591 7 H 1.096023 2.172339 3.459898 3.867775 3.343797 8 H 2.172341 1.096029 2.161347 3.343790 3.867777 9 H 3.497827 2.249342 1.087918 2.115526 3.439642 10 H 3.932025 3.479154 2.114729 1.087803 2.206480 11 H 3.479156 3.932026 3.400171 2.206483 1.087801 12 H 2.249344 3.497825 3.940023 3.439639 2.115525 13 H 2.174996 1.102680 2.133803 2.989458 3.259835 14 H 1.102684 2.175000 2.931575 3.259817 2.989442 6 7 8 9 10 6 C 0.000000 7 H 2.161350 0.000000 8 H 3.459898 2.577385 0.000000 9 H 3.940020 4.368564 2.487560 0.000000 10 H 3.400168 4.952363 4.247285 2.448960 0.000000 11 H 2.114728 4.247292 4.952363 4.305420 2.519086 12 H 1.087921 2.487568 4.368568 5.027095 4.305417 13 H 2.931577 2.417951 1.755482 2.738305 3.940347 14 H 2.133794 1.755486 2.417959 3.776042 4.231933 11 12 13 14 11 H 0.000000 12 H 2.448956 0.000000 13 H 4.231955 3.776044 0.000000 14 H 3.940326 2.738302 3.067138 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 -1.196154 -0.732667 -0.237257 2 6 0 -1.196198 0.732592 0.237256 3 6 0 0.113824 1.425274 -0.065543 4 6 0 1.260565 0.726116 -0.102940 5 6 0 1.260613 -0.726040 0.102939 6 6 0 0.113912 -1.425264 0.065549 7 1 0 -2.036617 -1.270483 0.216223 8 1 0 -2.036690 1.270361 -0.216238 9 1 0 0.121397 2.507035 -0.180873 10 1 0 2.210130 1.231322 -0.265445 11 1 0 2.210208 -1.231189 0.265436 12 1 0 0.121554 -2.507027 0.180884 13 1 0 -1.364713 0.769775 1.326349 14 1 0 -1.364640 -0.769861 -1.326358 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529493 5.0396732 2.6713664 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 218.5263026557 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_cyclohexadiene_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002184 0.000001 -0.000039 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) = -233.418898360 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411184 0.000123436 -0.000857678 2 6 0.000406520 -0.000125977 0.000862136 3 6 0.000398213 0.000269625 -0.000303695 4 6 -0.000200950 -0.000501712 -0.000099703 5 6 -0.000204257 0.000500692 0.000100072 6 6 0.000399047 -0.000265830 0.000302691 7 1 -0.000155986 0.000229293 -0.000062626 8 1 -0.000153931 -0.000227394 0.000061338 9 1 -0.000467053 0.000027283 0.000110194 10 1 0.000147720 0.000380288 0.000095256 11 1 0.000148424 -0.000380258 -0.000095565 12 1 -0.000467401 -0.000028950 -0.000109866 13 1 -0.000130290 0.000193607 -0.000524533 14 1 -0.000131240 -0.000194102 0.000521978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862136 RMS 0.000335390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526605 RMS 0.000191629 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= -9.92D-05 DEPred=-9.20D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 9.0675D-01 7.9946D-01 Trust test= 1.08D+00 RLast= 2.66D-01 DXMaxT set to 7.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17851 0.20517 Eigenvalues --- 0.21005 0.21999 0.27905 0.30979 0.31599 Eigenvalues --- 0.32382 0.32888 0.32922 0.35090 0.35141 Eigenvalues --- 0.35176 0.35184 0.35460 0.37397 0.53663 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.69971999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20181 -0.49833 0.29652 Iteration 1 RMS(Cart)= 0.00261187 RMS(Int)= 0.00004256 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00004213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91051 -0.00015 0.00057 -0.00132 -0.00070 2.90981 R2 2.85821 -0.00026 -0.00083 0.00044 -0.00037 2.85784 R3 2.07118 0.00026 0.00049 -0.00001 0.00048 2.07167 R4 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R5 2.85821 -0.00026 -0.00083 0.00044 -0.00037 2.85784 R6 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R7 2.08376 0.00053 0.00096 0.00043 0.00138 2.08515 R8 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R9 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R10 2.77162 0.00007 0.00043 -0.00011 0.00027 2.77189 R11 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R12 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 1.95410 0.00005 -0.00009 -0.00013 -0.00004 1.95406 A2 1.91701 0.00008 0.00083 0.00045 0.00121 1.91821 A3 1.91387 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A4 1.93549 -0.00006 -0.00056 0.00046 -0.00016 1.93533 A5 1.89087 0.00009 0.00007 0.00110 0.00115 1.89202 A6 1.84932 0.00002 -0.00017 0.00013 -0.00001 1.84931 A7 1.95410 0.00005 -0.00009 -0.00013 -0.00004 1.95406 A8 1.91700 0.00008 0.00083 0.00045 0.00121 1.91821 A9 1.91386 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A10 1.93548 -0.00006 -0.00056 0.00047 -0.00015 1.93533 A11 1.89089 0.00009 0.00007 0.00110 0.00114 1.89202 A12 1.84931 0.00002 -0.00017 0.00014 0.00000 1.84931 A13 2.10191 0.00001 -0.00030 0.00033 0.00012 2.10203 A14 2.07445 -0.00046 -0.00135 -0.00104 -0.00244 2.07201 A15 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A16 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A17 2.10309 0.00043 0.00101 0.00160 0.00259 2.10568 A18 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A19 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A20 2.07234 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A21 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A22 2.10191 0.00001 -0.00031 0.00033 0.00011 2.10203 A23 2.07445 -0.00046 -0.00135 -0.00104 -0.00244 2.07201 A24 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 D1 0.73116 -0.00003 0.00040 0.00000 0.00042 0.73158 D2 2.88946 -0.00002 0.00022 0.00083 0.00108 2.89054 D3 -1.36821 -0.00005 0.00042 0.00008 0.00050 -1.36771 D4 2.88947 -0.00002 0.00022 0.00083 0.00107 2.89054 D5 -1.23541 0.00000 0.00004 0.00167 0.00173 -1.23368 D6 0.79010 -0.00004 0.00024 0.00091 0.00115 0.79125 D7 -1.36819 -0.00005 0.00041 0.00007 0.00048 -1.36771 D8 0.79011 -0.00004 0.00024 0.00091 0.00114 0.79125 D9 2.81562 -0.00007 0.00043 0.00016 0.00057 2.81619 D10 -0.52226 0.00006 0.00082 -0.00071 0.00010 -0.52216 D11 2.69560 -0.00003 -0.00047 -0.00534 -0.00582 2.68978 D12 -2.67015 -0.00004 0.00024 -0.00154 -0.00133 -2.67148 D13 0.54771 -0.00013 -0.00105 -0.00617 -0.00724 0.54046 D14 1.59045 -0.00008 0.00069 -0.00260 -0.00190 1.58854 D15 -1.47489 -0.00017 -0.00060 -0.00723 -0.00782 -1.48270 D16 -0.52225 0.00006 0.00082 -0.00072 0.00009 -0.52216 D17 2.69560 -0.00003 -0.00046 -0.00534 -0.00582 2.68978 D18 -2.67013 -0.00004 0.00024 -0.00155 -0.00134 -2.67147 D19 0.54771 -0.00013 -0.00105 -0.00617 -0.00725 0.54047 D20 1.59047 -0.00008 0.00068 -0.00261 -0.00192 1.58855 D21 -1.47487 -0.00017 -0.00060 -0.00724 -0.00783 -1.48270 D22 0.03667 -0.00003 -0.00264 0.00150 -0.00112 0.03555 D23 -3.08166 -0.00006 -0.00049 -0.00400 -0.00449 -3.08614 D24 3.10070 0.00001 -0.00144 0.00612 0.00467 3.10538 D25 -0.01763 -0.00002 0.00071 0.00062 0.00131 -0.01631 D26 0.23467 0.00002 0.00373 -0.00210 0.00166 0.23633 D27 -2.92978 0.00006 0.00167 0.00335 0.00502 -2.92476 D28 -2.92978 0.00006 0.00167 0.00335 0.00502 -2.92477 D29 0.18895 0.00010 -0.00040 0.00879 0.00838 0.19733 D30 0.03669 -0.00003 -0.00264 0.00150 -0.00113 0.03555 D31 3.10071 0.00001 -0.00144 0.00612 0.00467 3.10538 D32 -3.08164 -0.00006 -0.00050 -0.00400 -0.00450 -3.08614 D33 -0.01762 -0.00002 0.00071 0.00062 0.00131 -0.01631 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007409 0.001800 NO RMS Displacement 0.002614 0.001200 NO Predicted change in Energy=-7.193000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203951 0.736797 0.223577 2 6 0 -1.204043 -0.736637 -0.223630 3 6 0 0.105699 -1.423585 0.092200 4 6 0 1.252449 -0.724096 0.117037 5 6 0 1.252549 0.723930 -0.117026 6 6 0 0.105890 1.423571 -0.092221 7 1 0 -2.044730 1.267190 -0.238594 8 1 0 -2.044902 -1.266920 0.238524 9 1 0 0.109611 -2.502388 0.232518 10 1 0 2.202745 -1.223297 0.293021 11 1 0 2.202915 1.223006 -0.292985 12 1 0 0.109950 2.502374 -0.232542 13 1 0 -1.372489 -0.791567 -1.312724 14 1 0 -1.372411 0.791748 1.312669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539806 0.000000 3 C 2.529761 1.512306 0.000000 4 C 2.859976 2.480033 1.343480 0.000000 5 C 2.480034 2.859976 2.443535 1.466821 0.000000 6 C 1.512306 2.529761 2.853122 2.443534 1.343480 7 H 1.096279 2.173086 3.460352 3.868214 3.343943 8 H 2.173086 1.096281 2.161259 3.343942 3.868215 9 H 3.495404 2.247585 1.087898 2.117012 3.440584 10 H 3.930949 3.479938 2.116139 1.087765 2.205154 11 H 3.479938 3.930950 3.398694 2.205154 1.087765 12 H 2.247586 3.495404 3.939369 3.440584 2.117012 13 H 2.173597 1.103411 2.135018 2.989828 3.258412 14 H 1.103412 2.173597 2.929514 3.258406 2.989823 6 7 8 9 10 6 C 0.000000 7 H 2.161260 0.000000 8 H 3.460352 2.578634 0.000000 9 H 3.939368 4.367248 2.483616 0.000000 10 H 3.398693 4.952391 4.248221 2.453761 0.000000 11 H 2.116139 4.248223 4.952391 4.305419 2.515511 12 H 1.087899 2.483619 4.367249 5.026324 4.305419 13 H 2.929517 2.417466 1.756266 2.740676 3.942982 14 H 2.135015 1.756267 2.417466 3.770206 4.228691 11 12 13 14 11 H 0.000000 12 H 2.453760 0.000000 13 H 4.228698 3.770208 0.000000 14 H 3.942976 2.740677 3.065872 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 -0.732235 -0.237921 2 6 0 -1.195876 0.732202 0.237921 3 6 0 0.113906 1.425106 -0.064444 4 6 0 1.260620 0.726173 -0.102897 5 6 0 1.260640 -0.726140 0.102897 6 6 0 0.113944 -1.425103 0.064446 7 1 0 -2.036669 -1.271491 0.213814 8 1 0 -2.036702 1.271437 -0.213819 9 1 0 0.117877 2.506440 -0.183708 10 1 0 2.210944 1.228659 -0.269107 11 1 0 2.210977 -1.228600 0.269105 12 1 0 0.117945 -2.506437 0.183712 13 1 0 -1.364334 0.765902 1.327877 14 1 0 -1.364306 -0.765938 -1.327879 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546010 5.0394555 2.6722185 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 218.5392533468 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_cyclohexadiene_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 0.000000 0.000009 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) = -233.418910100 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 0.000107180 -0.000006578 -0.000041149 2 6 0.000106021 0.000006010 0.000042177 3 6 0.000187842 0.000105568 -0.000035320 4 6 -0.000161908 -0.000291371 0.000132809 5 6 -0.000162749 0.000291240 -0.000132700 6 6 0.000188110 -0.000104880 0.000035008 7 1 -0.000019130 0.000078305 -0.000016791 8 1 -0.000018617 -0.000077833 0.000016471 9 1 -0.000148753 0.000002835 -0.000011266 10 1 0.000051769 0.000111238 0.000010005 11 1 0.000051921 -0.000111232 -0.000010090 12 1 -0.000148877 -0.000003248 0.000011410 13 1 -0.000016287 -0.000015668 -0.000133677 14 1 -0.000016522 0.000015614 0.000133114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291371 RMS 0.000109566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151467 RMS 0.000064247 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.19D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.3445D+00 7.3415D-02 Trust test= 1.63D+00 RLast= 2.45D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04205 0.05462 Eigenvalues --- 0.06005 0.09205 0.09330 0.09682 0.12029 Eigenvalues --- 0.12778 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28085 0.30979 0.31630 Eigenvalues --- 0.32382 0.32408 0.32889 0.33336 0.35141 Eigenvalues --- 0.35142 0.35177 0.35215 0.37302 0.53662 Eigenvalues --- 0.56029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.25586290D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13356 0.02105 -0.33275 0.17814 Iteration 1 RMS(Cart)= 0.00224866 RMS(Int)= 0.00002028 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90981 0.00005 0.00007 -0.00020 -0.00011 2.90971 R2 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R3 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R4 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R5 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R6 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R7 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R8 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R9 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R10 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R11 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R12 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 A1 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A2 1.91821 0.00004 0.00074 -0.00017 0.00053 1.91875 A3 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A4 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A5 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A6 1.84931 -0.00001 0.00011 -0.00001 0.00011 1.84942 A7 1.95406 -0.00001 -0.00042 -0.00036 -0.00069 1.95337 A8 1.91821 0.00004 0.00074 -0.00017 0.00053 1.91875 A9 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A10 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93495 A11 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A12 1.84931 -0.00001 0.00011 -0.00001 0.00011 1.84942 A13 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A14 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A15 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A16 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A17 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A18 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A19 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A20 2.07008 -0.00012 -0.00069 -0.00026 -0.00096 2.06913 A21 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A23 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A24 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 D1 0.73158 0.00005 0.00233 0.00138 0.00372 0.73530 D2 2.89054 0.00001 0.00239 0.00072 0.00312 2.89366 D3 -1.36771 0.00003 0.00268 0.00091 0.00359 -1.36413 D4 2.89054 0.00001 0.00239 0.00072 0.00312 2.89366 D5 -1.23368 -0.00003 0.00246 0.00006 0.00253 -1.23116 D6 0.79125 -0.00001 0.00274 0.00025 0.00299 0.79424 D7 -1.36771 0.00003 0.00267 0.00091 0.00358 -1.36413 D8 0.79125 -0.00001 0.00274 0.00025 0.00299 0.79424 D9 2.81619 0.00001 0.00302 0.00043 0.00345 2.81963 D10 -0.52216 -0.00001 -0.00090 -0.00100 -0.00190 -0.52406 D11 2.68978 -0.00002 -0.00244 -0.00107 -0.00351 2.68627 D12 -2.67148 -0.00002 -0.00145 -0.00036 -0.00182 -2.67329 D13 0.54046 -0.00003 -0.00299 -0.00043 -0.00342 0.53704 D14 1.58854 0.00001 -0.00161 -0.00038 -0.00199 1.58655 D15 -1.48270 0.00000 -0.00315 -0.00046 -0.00360 -1.48630 D16 -0.52216 -0.00001 -0.00090 -0.00100 -0.00191 -0.52406 D17 2.68978 -0.00002 -0.00244 -0.00107 -0.00351 2.68627 D18 -2.67147 -0.00002 -0.00145 -0.00036 -0.00182 -2.67329 D19 0.54047 -0.00003 -0.00299 -0.00043 -0.00343 0.53704 D20 1.58855 0.00001 -0.00162 -0.00039 -0.00200 1.58655 D21 -1.48270 0.00000 -0.00315 -0.00046 -0.00360 -1.48630 D22 0.03555 -0.00003 -0.00170 -0.00006 -0.00176 0.03379 D23 -3.08614 0.00000 -0.00082 -0.00027 -0.00109 -3.08723 D24 3.10538 -0.00003 -0.00022 0.00000 -0.00022 3.10516 D25 -0.01631 0.00000 0.00067 -0.00021 0.00045 -0.01586 D26 0.23633 0.00007 0.00320 0.00063 0.00384 0.24017 D27 -2.92476 0.00004 0.00236 0.00085 0.00321 -2.92155 D28 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92155 D29 0.19733 0.00001 0.00152 0.00107 0.00258 0.19991 D30 0.03555 -0.00003 -0.00171 -0.00006 -0.00176 0.03379 D31 3.10538 -0.00003 -0.00022 0.00000 -0.00022 3.10516 D32 -3.08614 0.00000 -0.00082 -0.00027 -0.00109 -3.08723 D33 -0.01631 0.00000 0.00067 -0.00021 0.00045 -0.01586 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006515 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-1.715323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203463 0.736380 0.224853 2 6 0 -1.203555 -0.736220 -0.224904 3 6 0 0.105505 -1.423484 0.092448 4 6 0 1.252100 -0.724020 0.118320 5 6 0 1.252199 0.723854 -0.118310 6 6 0 0.105696 1.423471 -0.092467 7 1 0 -2.044903 1.267804 -0.235148 8 1 0 -2.045077 -1.267533 0.235076 9 1 0 0.107608 -2.502080 0.234255 10 1 0 2.202762 -1.221804 0.296283 11 1 0 2.202932 1.221512 -0.296250 12 1 0 0.107945 2.502066 -0.234276 13 1 0 -1.370271 -0.789228 -1.314652 14 1 0 -1.370199 0.789409 1.314597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539750 0.000000 3 C 2.529019 1.512178 0.000000 4 C 2.859004 2.479555 1.343354 0.000000 5 C 2.479554 2.859004 2.443437 1.467083 0.000000 6 C 1.512178 2.529020 2.852954 2.443437 1.343354 7 H 1.096373 2.173496 3.460435 3.868143 3.343712 8 H 2.173496 1.096373 2.160941 3.343712 3.868143 9 H 3.493796 2.246828 1.087880 2.117735 3.441081 10 H 3.929625 3.480004 2.116769 1.087759 2.204778 11 H 3.480003 3.929626 3.397983 2.204777 1.087759 12 H 2.246828 3.493797 3.939124 3.441081 2.117735 13 H 2.173794 1.103701 2.135446 2.989062 3.255457 14 H 1.103701 2.173793 2.927157 3.255456 2.989061 6 7 8 9 10 6 C 0.000000 7 H 2.160941 0.000000 8 H 3.460435 2.578574 0.000000 9 H 3.939124 4.366425 2.481564 0.000000 10 H 3.397983 4.952093 4.248526 2.456140 0.000000 11 H 2.116769 4.248526 4.952093 4.305457 2.514138 12 H 1.087880 2.481563 4.366425 5.026032 4.305457 13 H 2.927158 2.419058 1.756644 2.741734 3.943197 14 H 2.135446 1.756644 2.419056 3.766291 4.224688 11 12 13 14 11 H 0.000000 12 H 2.456140 0.000000 13 H 4.224689 3.766291 0.000000 14 H 3.943197 2.741735 3.066764 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 -1.195362 -0.731707 -0.239415 2 6 0 -1.195368 0.731698 0.239415 3 6 0 0.113739 1.425029 -0.064251 4 6 0 1.260290 0.726143 -0.103956 5 6 0 1.260295 -0.726133 0.103956 6 6 0 0.113750 -1.425029 0.064251 7 1 0 -2.036841 -1.272084 0.209963 8 1 0 -2.036852 1.272068 -0.209964 9 1 0 0.115910 2.506222 -0.184673 10 1 0 2.210985 1.227294 -0.272017 11 1 0 2.210995 -1.227277 0.272017 12 1 0 0.115930 -2.506221 0.184674 13 1 0 -1.362095 0.763126 1.329997 14 1 0 -1.362088 -0.763136 -1.329997 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548311 5.0408627 2.6736316 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 218.5575276086 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_cyclohexadiene_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045012 -0.000043749 0.000053277 2 6 -0.000044828 0.000043884 -0.000053464 3 6 0.000053568 -0.000003685 0.000023684 4 6 -0.000030120 -0.000092077 0.000009784 5 6 -0.000029953 0.000092139 -0.000009809 6 6 0.000053533 0.000003415 -0.000023644 7 1 0.000007088 0.000006418 0.000005807 8 1 0.000007028 -0.000006496 -0.000005766 9 1 -0.000000084 -0.000007433 -0.000005698 10 1 0.000004172 0.000007490 0.000002027 11 1 0.000004138 -0.000007495 -0.000002022 12 1 -0.000000095 0.000007525 0.000005721 13 1 0.000010265 0.000001172 0.000033841 14 1 0.000010299 -0.000001108 -0.000033739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092139 RMS 0.000031809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070725 RMS 0.000013992 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= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3445D+00 4.8087D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01334 0.01634 0.01975 Eigenvalues --- 0.02229 0.02346 0.03814 0.04225 0.05462 Eigenvalues --- 0.05995 0.09007 0.09324 0.09582 0.12025 Eigenvalues --- 0.12295 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28065 0.30976 0.31662 Eigenvalues --- 0.32382 0.32889 0.32979 0.33231 0.35140 Eigenvalues --- 0.35141 0.35177 0.35216 0.38150 0.53657 Eigenvalues --- 0.55706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66041038D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25495 -0.28612 0.01559 0.05143 -0.03584 Iteration 1 RMS(Cart)= 0.00076824 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R2 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R3 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R4 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R7 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R8 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R9 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R11 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R12 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A2 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A3 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A4 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A5 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A6 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A7 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A8 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A9 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A10 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A13 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A14 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A15 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A16 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A17 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A18 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A21 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A24 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 D1 0.73530 0.00001 0.00142 0.00011 0.00153 0.73683 D2 2.89366 0.00000 0.00129 0.00017 0.00146 2.89512 D3 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D4 2.89366 0.00000 0.00129 0.00017 0.00146 2.89512 D5 -1.23116 0.00000 0.00117 0.00023 0.00139 -1.22977 D6 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D7 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D8 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D9 2.81963 0.00000 0.00152 0.00027 0.00179 2.82143 D10 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D11 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D12 -2.67329 -0.00001 -0.00082 -0.00023 -0.00105 -2.67434 D13 0.53704 0.00000 -0.00089 -0.00008 -0.00096 0.53607 D14 1.58655 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D15 -1.48630 0.00000 -0.00106 -0.00005 -0.00111 -1.48742 D16 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D17 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D18 -2.67329 -0.00001 -0.00082 -0.00023 -0.00105 -2.67434 D19 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D20 1.58655 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D21 -1.48630 0.00000 -0.00106 -0.00005 -0.00112 -1.48742 D22 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D23 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D24 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D25 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01601 D26 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D27 -2.92155 0.00000 0.00064 0.00001 0.00065 -2.92091 D28 -2.92155 0.00000 0.00064 0.00001 0.00065 -2.92091 D29 0.19991 0.00000 0.00061 0.00006 0.00068 0.20058 D30 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D31 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D32 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D33 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002572 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-5.045811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203415 0.736209 0.225267 2 6 0 -1.203507 -0.736049 -0.225318 3 6 0 0.105372 -1.423481 0.092768 4 6 0 1.251949 -0.724021 0.118672 5 6 0 1.252048 0.723856 -0.118663 6 6 0 0.105563 1.423467 -0.092787 7 1 0 -2.045219 1.267872 -0.233787 8 1 0 -2.045392 -1.267601 0.233715 9 1 0 0.107333 -2.502034 0.234963 10 1 0 2.202614 -1.221609 0.297182 11 1 0 2.202783 1.221317 -0.297150 12 1 0 0.107671 2.502019 -0.234983 13 1 0 -1.369296 -0.788359 -1.315189 14 1 0 -1.369223 0.788540 1.315134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 1.096371 2.173534 3.460500 3.868228 3.343827 8 H 2.173534 1.096371 2.161007 3.343826 3.868227 9 H 3.493476 2.246967 1.087887 2.117781 3.441189 10 H 3.929282 3.480006 2.116828 1.087760 2.204843 11 H 3.480005 3.929282 3.397959 2.204843 1.087760 12 H 2.246967 3.493476 3.939160 3.441189 2.117781 13 H 2.173667 1.103649 2.135502 2.988482 3.254215 14 H 1.103649 2.173667 2.926030 3.254214 2.988482 6 7 8 9 10 6 C 0.000000 7 H 2.161007 0.000000 8 H 3.460500 2.578213 0.000000 9 H 3.939160 4.366394 2.481542 0.000000 10 H 3.397959 4.952123 4.248729 2.456331 0.000000 11 H 2.116828 4.248729 4.952123 4.305507 2.514183 12 H 1.087887 2.481542 4.366394 5.026072 4.305507 13 H 2.926030 2.419585 1.756668 2.742278 3.942840 14 H 2.135502 1.756668 2.419584 3.764952 4.223144 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.223145 3.764952 0.000000 14 H 3.942840 2.742278 3.066792 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 -1.195264 -0.731482 -0.239954 2 6 0 -1.195265 0.731480 0.239954 3 6 0 0.113664 1.425044 -0.064320 4 6 0 1.260195 0.726166 -0.104181 5 6 0 1.260196 -0.726164 0.104181 6 6 0 0.113666 -1.425044 0.064321 7 1 0 -2.037107 -1.272155 0.208377 8 1 0 -2.037109 1.272152 -0.208377 9 1 0 0.115697 2.506222 -0.184940 10 1 0 2.210895 1.227157 -0.272704 11 1 0 2.210897 -1.227154 0.272704 12 1 0 0.115701 -2.506221 0.184940 13 1 0 -1.361063 0.762017 1.330651 14 1 0 -1.361062 -0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547712 5.0411556 2.6739990 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 218.5609394646 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_cyclohexadiene_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018481 -0.000010450 0.000007186 2 6 -0.000018438 0.000010470 -0.000007218 3 6 0.000016717 -0.000000098 -0.000000854 4 6 -0.000007810 -0.000016594 0.000001066 5 6 -0.000007760 0.000016610 -0.000001080 6 6 0.000016710 0.000000038 0.000000857 7 1 0.000005573 -0.000000662 0.000000988 8 1 0.000005547 0.000000632 -0.000000981 9 1 0.000001303 0.000000268 -0.000003141 10 1 0.000001293 0.000001997 -0.000001836 11 1 0.000001281 -0.000001995 0.000001839 12 1 0.000001309 -0.000000240 0.000003150 13 1 0.000001378 -0.000001985 0.000004227 14 1 0.000001379 0.000002006 -0.000004204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018481 RMS 0.000007547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012455 RMS 0.000003234 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.48D-08 DEPred=-5.05D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.16D-03 DXMaxT set to 7.99D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04203 0.05462 Eigenvalues --- 0.06010 0.08889 0.09322 0.09411 0.12022 Eigenvalues --- 0.12098 0.15939 0.15958 0.15998 0.20503 Eigenvalues --- 0.20979 0.21999 0.28051 0.30976 0.31369 Eigenvalues --- 0.32324 0.32382 0.32889 0.33382 0.35032 Eigenvalues --- 0.35141 0.35162 0.35177 0.35451 0.53656 Eigenvalues --- 0.54558 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: 1.07376 -0.08622 0.00881 -0.00358 0.00723 Iteration 1 RMS(Cart)= 0.00021226 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R2 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 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 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R7 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R8 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A2 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A3 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A4 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A5 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A6 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A9 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A10 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A13 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A14 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A15 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A16 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A17 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A18 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A21 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A24 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 D1 0.73683 0.00000 -0.00037 -0.00002 -0.00040 0.73643 D2 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D3 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D4 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D5 -1.22977 0.00000 -0.00041 -0.00005 -0.00047 -1.23023 D6 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D7 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D8 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D9 2.82143 0.00000 -0.00049 0.00003 -0.00046 2.82096 D10 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D11 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D12 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D13 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D14 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D15 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D16 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D17 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D18 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D19 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D20 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D21 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D22 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D23 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D24 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D25 -0.01601 0.00000 -0.00004 0.00003 0.00000 -0.01601 D26 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D27 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D28 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D29 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D30 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D31 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D32 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D33 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.773532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1036 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9451 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5317 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8645 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.4323 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.9451 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5317 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.8645 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4323 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.9696 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5487 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5486 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 42.217 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8782 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -78.0635 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 165.8783 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.4605 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 45.5977 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -78.0635 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 45.5977 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 161.6559 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 153.8573 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -153.2283 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 30.7147 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 90.8343 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -85.2227 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -30.0857 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 153.8574 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -153.2282 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 30.7148 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 90.8343 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -85.2226 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -176.8888 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 177.9059 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 13.7962 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -167.3557 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -167.3557 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 11.4925 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 177.906 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -176.8888 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203415 0.736209 0.225267 2 6 0 -1.203507 -0.736049 -0.225318 3 6 0 0.105372 -1.423481 0.092768 4 6 0 1.251949 -0.724021 0.118672 5 6 0 1.252048 0.723856 -0.118663 6 6 0 0.105563 1.423467 -0.092787 7 1 0 -2.045219 1.267872 -0.233787 8 1 0 -2.045392 -1.267601 0.233715 9 1 0 0.107333 -2.502034 0.234963 10 1 0 2.202614 -1.221609 0.297182 11 1 0 2.202783 1.221317 -0.297150 12 1 0 0.107671 2.502019 -0.234983 13 1 0 -1.369296 -0.788359 -1.315189 14 1 0 -1.369223 0.788540 1.315134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 1.096371 2.173534 3.460500 3.868228 3.343827 8 H 2.173534 1.096371 2.161007 3.343826 3.868227 9 H 3.493476 2.246967 1.087887 2.117781 3.441189 10 H 3.929282 3.480006 2.116828 1.087760 2.204843 11 H 3.480005 3.929282 3.397959 2.204843 1.087760 12 H 2.246967 3.493476 3.939160 3.441189 2.117781 13 H 2.173667 1.103649 2.135502 2.988482 3.254215 14 H 1.103649 2.173667 2.926030 3.254214 2.988482 6 7 8 9 10 6 C 0.000000 7 H 2.161007 0.000000 8 H 3.460500 2.578213 0.000000 9 H 3.939160 4.366394 2.481542 0.000000 10 H 3.397959 4.952123 4.248729 2.456331 0.000000 11 H 2.116828 4.248729 4.952123 4.305507 2.514183 12 H 1.087887 2.481542 4.366394 5.026072 4.305507 13 H 2.926030 2.419585 1.756668 2.742278 3.942840 14 H 2.135502 1.756668 2.419584 3.764952 4.223144 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.223145 3.764952 0.000000 14 H 3.942840 2.742278 3.066792 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 -1.195264 -0.731482 -0.239954 2 6 0 -1.195265 0.731480 0.239954 3 6 0 0.113664 1.425044 -0.064320 4 6 0 1.260195 0.726166 -0.104181 5 6 0 1.260196 -0.726164 0.104181 6 6 0 0.113666 -1.425044 0.064321 7 1 0 -2.037107 -1.272155 0.208377 8 1 0 -2.037109 1.272152 -0.208377 9 1 0 0.115697 2.506222 -0.184940 10 1 0 2.210895 1.227157 -0.272704 11 1 0 2.210897 -1.227154 0.272704 12 1 0 0.115701 -2.506221 0.184940 13 1 0 -1.361063 0.762017 1.330651 14 1 0 -1.361062 -0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547712 5.0411556 2.6739990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 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 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.70173 0.70185 -0.02277 -0.02496 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 0.00303 -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 0.70174 -0.70183 -0.02283 0.02491 0.00257 17 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 18 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 22 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 23 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 29 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 30 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.02271 -0.02480 0.69314 -0.69333 -0.11409 32 2S 0.00084 -0.00113 0.03448 -0.03449 -0.00615 33 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 34 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01051 0.01071 0.00523 37 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 38 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00639 0.00646 0.00087 41 4YY -0.00030 0.00034 -0.00647 0.00647 0.00094 42 4ZZ -0.00041 0.00031 -0.00666 0.00664 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 45 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 46 4 C 1S 0.00112 -0.00184 0.11386 -0.10137 0.69262 47 2S -0.00011 -0.00020 0.00517 -0.00469 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 0.00202 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 0.00113 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00113 -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 0.00112 0.00184 0.11362 0.10164 0.69261 62 2S -0.00011 0.00020 0.00515 0.00471 0.03442 63 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 64 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 67 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 68 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 73 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 74 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 75 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.02271 0.02480 0.69149 0.69497 -0.11409 77 2S 0.00084 0.00113 0.03440 0.03458 -0.00615 78 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 79 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01048 -0.01074 0.00523 82 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 83 3PY 0.00130 0.00170 -0.00187 -0.00162 0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00637 -0.00648 0.00087 86 4YY -0.00030 -0.00034 -0.00645 -0.00649 0.00094 87 4ZZ -0.00041 -0.00031 -0.00664 -0.00666 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 90 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 91 7 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 92 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 93 8 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 94 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 98 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 99 11 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00110 0.00008 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00186 -0.08894 -0.11096 0.06272 -0.10245 2 2S 0.00027 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0.00000 0.00011 0.00017 0.00019 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 0.00014 0.00025 0.00027 -0.00001 99 11 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 100 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 101 12 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 102 2S -0.00130 0.01396 0.00000 0.06283 0.00082 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 105 14 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 106 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 81 82 83 84 85 81 3S 0.24458 82 3PX 0.00000 0.05309 83 3PY 0.00000 0.00000 0.04866 84 3PZ 0.00000 0.00000 0.00000 0.16998 85 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 87 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 92 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 93 8 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 94 2S 0.00093 0.00165 0.00053 0.00000 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 98 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 99 11 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 100 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 104 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 105 14 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 106 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 92 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 100 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 105 14 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 106 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 91 92 93 94 95 91 7 H 1S 0.21525 92 2S 0.11367 0.15703 93 8 H 1S 0.00000 -0.00005 0.21525 94 2S -0.00005 0.00002 0.11367 0.15703 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00067 0.21637 96 2S 0.00000 -0.00014 -0.00064 -0.00284 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00103 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 -0.00001 -0.00067 0.00000 0.00000 0.00000 102 2S -0.00064 -0.00284 0.00000 -0.00014 0.00000 103 13 H 1S -0.00002 -0.00090 -0.00046 -0.00741 0.00000 104 2S -0.00118 -0.00487 -0.00766 -0.02222 0.00021 105 14 H 1S -0.00046 -0.00741 -0.00002 -0.00090 0.00000 106 2S -0.00766 -0.02222 -0.00118 -0.00487 0.00000 96 97 98 99 100 96 2S 0.15729 97 10 H 1S -0.00114 0.21739 98 2S -0.00584 0.11592 0.16574 99 11 H 1S 0.00000 -0.00001 -0.00068 0.21739 100 2S -0.00016 -0.00068 -0.00373 0.11592 0.16574 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00103 102 2S 0.00001 0.00000 -0.00016 -0.00114 -0.00584 103 13 H 1S 0.00020 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00213 0.00000 -0.00017 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00003 0.00000 0.00001 0.00000 -0.00017 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00000 0.21337 104 2S 0.00000 0.00003 0.11382 0.16548 105 14 H 1S 0.00000 0.00020 0.00000 0.00047 0.21337 106 2S 0.00021 0.00213 0.00047 0.00576 0.11382 106 106 2S 0.16548 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 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56639 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53050 92 2S 0.32998 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934232 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435981 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435981 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934232 7 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 8 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 9 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 10 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 12 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 13 H -0.036899 0.359874 -0.041263 -0.007369 0.003809 0.001472 14 H 0.359874 -0.036899 0.001472 0.003809 -0.007369 -0.041263 7 8 9 10 11 12 1 C 0.364904 -0.032908 0.003777 -0.000093 0.006482 -0.051529 2 C -0.032908 0.364904 -0.051529 0.006482 -0.000093 0.003777 3 C 0.003799 -0.029602 0.361438 -0.050021 0.005827 0.000278 4 C 0.000777 0.003142 -0.035830 0.361585 -0.047882 0.005068 5 C 0.003142 0.000777 0.005068 -0.047882 0.361585 -0.035830 6 C -0.029602 0.003799 0.000278 0.005827 -0.050021 0.361438 7 H 0.599606 -0.000081 -0.000140 0.000009 -0.000148 -0.004162 8 H -0.000081 0.599606 -0.004162 -0.000148 0.000009 -0.000140 9 H -0.000140 -0.004162 0.600692 -0.008026 -0.000167 0.000013 10 H 0.000009 -0.000148 -0.008026 0.614979 -0.005102 -0.000167 11 H -0.000148 0.000009 -0.000167 -0.005102 0.614979 -0.008026 12 H -0.004162 -0.000140 0.000013 -0.000167 -0.008026 0.600692 13 H -0.006978 -0.037742 0.002543 -0.000178 0.000007 0.000035 14 H -0.037742 -0.006978 0.000035 0.000007 -0.000178 0.002543 13 14 1 C -0.036899 0.359874 2 C 0.359874 -0.036899 3 C -0.041263 0.001472 4 C -0.007369 0.003809 5 C 0.003809 -0.007369 6 C 0.001472 -0.041263 7 H -0.006978 -0.037742 8 H -0.037742 -0.006978 9 H 0.002543 0.000035 10 H -0.000178 0.000007 11 H 0.000007 -0.000178 12 H 0.000035 0.002543 13 H 0.606489 0.006698 14 H 0.006698 0.606489 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.139524 8 H 0.139525 9 H 0.126011 10 H 0.122730 11 H 0.122730 12 H 0.126011 13 H 0.149503 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 Electronic spatial extent (au): = 508.2421 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= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609394646D+02 E-N=-9.769113219995D+02 KE= 2.310703021632D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561525 48 V 0.648332 1.998516 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481269 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852887 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703021632D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H8|AOZ15|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,-1.2034153368,0.736 2090812,0.2252666279|C,-1.2035074631,-0.7360493396,-0.2253182619|C,0.1 053719679,-1.4234811363,0.0927679342|C,1.25194934,-0.724021302,0.11867 24464|C,1.2520482467,0.7238555218,-0.118663207|C,0.1055630038,1.423467 4053,-0.0927873959|H,-2.0452185088,1.2678724674,-0.233787038|H,-2.0453 922713,-1.2676009035,0.2337150533|H,0.1073331996,-2.5020336089,0.23496 30905|H,2.2026140309,-1.2216085783,0.2971823545|H,2.2027833713,1.22131 66311,-0.2971497634|H,0.1076706345,2.5020194763,-0.2349831402|H,-1.369 2958375,-0.7883591423,-1.3151893053|H,-1.369223377,0.7885404277,1.3151 336049||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.583e -009|RMSF=7.547e-006|Dipole=-0.1485157,0.0000097,-0.0000019|Quadrupole =1.1522419,0.8934865,-2.0457284,-0.0000129,0.0000156,-0.3572911|PG=C01 [X(C6H8)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 6 minutes 28.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:45:59 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_cyclohexadiene_B3LYP_level.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2034153368,0.7362090812,0.2252666279 C,0,-1.2035074631,-0.7360493396,-0.2253182619 C,0,0.1053719679,-1.4234811363,0.0927679342 C,0,1.25194934,-0.724021302,0.1186724464 C,0,1.2520482467,0.7238555218,-0.118663207 C,0,0.1055630038,1.4234674053,-0.0927873959 H,0,-2.0452185088,1.2678724674,-0.233787038 H,0,-2.0453922713,-1.2676009035,0.2337150533 H,0,0.1073331996,-2.5020336089,0.2349630905 H,0,2.2026140309,-1.2216085783,0.2971823545 H,0,2.2027833713,1.2213166311,-0.2971497634 H,0,0.1076706345,2.5020194763,-0.2349831402 H,0,-1.3692958375,-0.7883591423,-1.3151893053 H,0,-1.369223377,0.7885404277,1.3151336049 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1036 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1036 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9451 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5317 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.8645 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 108.4323 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 105.9696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.9451 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.5317 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.8645 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 105.9696 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7151 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.7261 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.5487 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.5486 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.7261 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.6676 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.8079 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 42.217 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.8782 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -78.0635 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 165.8783 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -70.4605 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 45.5977 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -78.0635 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 45.5977 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 161.6559 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -30.0857 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 153.8573 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -153.2283 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 30.7147 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,5) 90.8343 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,12) -85.2227 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -30.0857 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 153.8574 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -153.2282 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 30.7148 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) 90.8343 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,9) -85.2226 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 1.9342 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) -176.8888 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 177.9059 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -0.917 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 13.7962 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -167.3557 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -167.3557 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 11.4925 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 1.9342 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 177.906 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -176.8888 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.917 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 -1.203415 0.736209 0.225267 2 6 0 -1.203507 -0.736049 -0.225318 3 6 0 0.105372 -1.423481 0.092768 4 6 0 1.251949 -0.724021 0.118672 5 6 0 1.252048 0.723856 -0.118663 6 6 0 0.105563 1.423467 -0.092787 7 1 0 -2.045219 1.267872 -0.233787 8 1 0 -2.045392 -1.267601 0.233715 9 1 0 0.107333 -2.502034 0.234963 10 1 0 2.202614 -1.221609 0.297182 11 1 0 2.202783 1.221317 -0.297150 12 1 0 0.107671 2.502019 -0.234983 13 1 0 -1.369296 -0.788359 -1.315189 14 1 0 -1.369223 0.788540 1.315134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 1.096371 2.173534 3.460500 3.868228 3.343827 8 H 2.173534 1.096371 2.161007 3.343826 3.868227 9 H 3.493476 2.246967 1.087887 2.117781 3.441189 10 H 3.929282 3.480006 2.116828 1.087760 2.204843 11 H 3.480005 3.929282 3.397959 2.204843 1.087760 12 H 2.246967 3.493476 3.939160 3.441189 2.117781 13 H 2.173667 1.103649 2.135502 2.988482 3.254215 14 H 1.103649 2.173667 2.926030 3.254214 2.988482 6 7 8 9 10 6 C 0.000000 7 H 2.161007 0.000000 8 H 3.460500 2.578213 0.000000 9 H 3.939160 4.366394 2.481542 0.000000 10 H 3.397959 4.952123 4.248729 2.456331 0.000000 11 H 2.116828 4.248729 4.952123 4.305507 2.514183 12 H 1.087887 2.481542 4.366394 5.026072 4.305507 13 H 2.926030 2.419585 1.756668 2.742278 3.942840 14 H 2.135502 1.756668 2.419584 3.764952 4.223144 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.223145 3.764952 0.000000 14 H 3.942840 2.742278 3.066792 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 -1.195264 -0.731482 -0.239954 2 6 0 -1.195265 0.731480 0.239954 3 6 0 0.113664 1.425044 -0.064320 4 6 0 1.260195 0.726166 -0.104181 5 6 0 1.260196 -0.726164 0.104181 6 6 0 0.113666 -1.425044 0.064321 7 1 0 -2.037107 -1.272155 0.208377 8 1 0 -2.037109 1.272152 -0.208377 9 1 0 0.115697 2.506222 -0.184940 10 1 0 2.210895 1.227157 -0.272704 11 1 0 2.210897 -1.227154 0.272704 12 1 0 0.115701 -2.506221 0.184940 13 1 0 -1.361063 0.762017 1.330651 14 1 0 -1.361062 -0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547712 5.0411556 2.6739990 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.258721193457 -1.382300979915 -0.453447609878 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 -2.258721193457 -1.382300979915 -0.453447609878 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 -2.258721193457 -1.382300979915 -0.453447609878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.258721193457 -1.382300979915 -0.453447609878 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.258723371891 1.382297765467 0.453447500815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.258723371891 1.382297765467 0.453447500815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.258723371891 1.382297765467 0.453447500815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.258723371891 1.382297765467 0.453447500815 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.214792906031 2.692942434155 -0.121547986833 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.214792906031 2.692942434155 -0.121547986833 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.214792906031 2.692942434155 -0.121547986833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.214792906031 2.692942434155 -0.121547986833 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.381424052877 1.372254117965 -0.196873815061 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 2.381424052877 1.372254117965 -0.196873815061 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 2.381424052877 1.372254117965 -0.196873815061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.381424052877 1.372254117965 -0.196873815061 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.381425994044 -1.372250740760 0.196873535565 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.381425994044 -1.372250740760 0.196873535565 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.381425994044 -1.372250740760 0.196873535565 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.381425994044 -1.372250740760 0.196873535565 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.214796783192 -2.692942245039 0.121548308982 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.214796783192 -2.692942245039 0.121548308982 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.214796783192 -2.692942245039 0.121548308982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.214796783192 -2.692942245039 0.121548308982 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.849575251114 -2.404024875469 0.393775188959 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 -3.849575251114 -2.404024875469 0.393775188959 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.849578497184 2.404019007718 -0.393776229524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.849578497184 2.404019007718 -0.393776229524 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.218636072784 4.736072562485 -0.349485008102 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.218636072784 4.736072562485 -0.349485008102 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.177985790285 2.318991283444 -0.515335776066 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 4.177985790285 2.318991283444 -0.515335776066 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.177989185319 -2.318985112557 0.515335845956 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 4.177989185319 -2.318985112557 0.515335845956 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.218642651970 -4.736072142987 0.349486541379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.218642651970 -4.736072142987 0.349486541379 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.572036974886 1.440003330291 2.514565652201 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 -2.572036974886 1.440003330291 2.514565652201 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.572034001945 -1.440006164169 -2.514565816347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.572034001945 -1.440006164169 -2.514565816347 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 218.5609394646 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Reactants\aoz15_cyclohexadiene_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.17D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 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 -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.70172 0.70185 -0.02276 -0.02497 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 0.00303 -0.00067 7 3PX -0.00104 -0.00116 0.00164 0.00117 -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 0.70175 -0.70183 -0.02284 0.02490 0.00257 17 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 18 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 21 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 22 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 23 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 24 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 29 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 30 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 31 3 C 1S 0.02271 -0.02480 0.69338 -0.69309 -0.11409 32 2S 0.00084 -0.00113 0.03449 -0.03448 -0.00615 33 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 34 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01051 0.01071 0.00523 37 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 38 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00639 0.00646 0.00087 41 4YY -0.00030 0.00034 -0.00647 0.00647 0.00094 42 4ZZ -0.00041 0.00031 -0.00666 0.00664 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 45 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 46 4 C 1S 0.00112 -0.00184 0.11390 -0.10133 0.69262 47 2S -0.00011 -0.00020 0.00517 -0.00469 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 0.00202 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 0.00113 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00113 -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 0.00112 0.00184 0.11358 0.10168 0.69261 62 2S -0.00011 0.00020 0.00515 0.00471 0.03442 63 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 64 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 67 3PX -0.00016 0.00101 -0.00164 -0.00203 0.00130 68 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 69 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 71 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 72 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 73 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 74 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 75 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 76 6 C 1S 0.02271 0.02480 0.69126 0.69521 -0.11409 77 2S 0.00084 0.00113 0.03439 0.03459 -0.00615 78 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 79 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01048 -0.01074 0.00523 82 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 83 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00637 -0.00648 0.00087 86 4YY -0.00030 -0.00034 -0.00645 -0.00649 0.00094 87 4ZZ -0.00041 -0.00031 -0.00664 -0.00666 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 90 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 91 7 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 92 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 93 8 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 94 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 98 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 99 11 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00110 0.00008 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00186 -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 -0.00186 -0.08894 -0.11096 -0.06272 0.10245 17 2S -0.00027 0.16567 0.21507 0.12107 -0.20646 18 2PX 0.00004 0.03693 -0.02490 0.04252 0.01910 19 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 20 2PZ 0.00001 -0.01382 -0.01052 -0.00032 -0.04015 21 3S 0.00313 0.13095 0.18364 0.10490 -0.20506 22 3PX 0.00096 0.00843 -0.01144 0.00690 0.00975 23 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 24 3PZ -0.00051 0.00131 -0.00140 0.00217 -0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 26 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 28 4XY 0.00000 0.00029 -0.00218 0.00385 0.00312 29 4XZ -0.00002 -0.00126 0.00145 -0.00135 -0.00163 30 4YZ 0.00004 0.00109 0.00195 -0.00305 0.00532 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 0.02807 33 2PX 0.00015 0.01119 -0.10978 0.02206 0.16967 34 2PY -0.00014 -0.05461 0.01063 -0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 37 3PX -0.00095 -0.00119 -0.01982 -0.00003 0.04194 38 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 -0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 -0.00816 44 4XZ -0.00003 -0.00183 -0.00154 -0.00233 0.00231 45 4YZ -0.00001 -0.00156 -0.00077 -0.00205 0.00182 46 4 C 1S -0.69476 -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 0.69476 -0.09472 0.10589 0.07315 0.07804 62 2S 0.03505 0.18077 -0.20690 -0.14546 -0.15889 63 2PX -0.00018 -0.05350 -0.00091 0.06342 0.00987 64 2PY 0.00030 0.02014 -0.03760 0.08558 0.09619 65 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 66 3S -0.01718 0.11809 -0.15158 -0.09249 -0.11541 67 3PX 0.00370 -0.00463 -0.00865 -0.01138 -0.02713 68 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 69 3PZ 0.00070 -0.00060 0.00036 -0.00231 -0.00820 70 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 71 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 72 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 73 4XY 0.00015 0.00048 0.00095 -0.00506 0.00048 74 4XZ -0.00001 0.00140 -0.00130 -0.00131 -0.00073 75 4YZ -0.00008 -0.00181 0.00267 -0.00033 -0.00010 76 6 C 1S -0.10186 -0.09271 0.01519 0.12679 0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 -0.02807 78 2PX -0.00015 0.01119 -0.10978 -0.02206 -0.16967 79 2PY -0.00014 0.05461 -0.01063 -0.02039 -0.00572 80 2PZ -0.00001 -0.00629 -0.01062 0.00578 -0.03167 81 3S 0.00799 0.11312 -0.02380 -0.19779 -0.04087 82 3PX 0.00095 -0.00119 -0.01982 0.00003 -0.04194 83 3PY 0.00296 0.00356 -0.00227 0.00034 -0.00748 84 3PZ -0.00020 -0.00043 -0.00185 0.00085 -0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 -0.00816 89 4XZ -0.00003 0.00183 0.00154 -0.00233 0.00231 90 4YZ 0.00001 -0.00156 -0.00077 0.00205 -0.00182 91 7 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 92 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 93 8 H 1S -0.00007 0.04002 0.07234 0.03993 -0.09785 94 2S -0.00016 0.00579 0.01531 0.00892 -0.03809 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 97 10 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 98 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 99 11 H 1S -0.00029 0.03726 -0.06327 -0.04174 -0.07658 100 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 -0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 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 0.00009 0.04333 0.06717 -0.03748 0.09614 106 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.03849 -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 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-0.32339 -0.06792 12 4ZZ -0.13352 0.13025 -0.18106 -0.00177 0.12511 13 4XY 0.09433 0.18077 -0.34377 -0.14869 0.35469 14 4XZ -0.10000 -0.11252 0.20293 0.08920 -0.04021 15 4YZ 0.35711 0.17955 -0.05322 -0.18034 0.00546 16 2 C 1S 0.02142 0.01296 -0.04021 0.00247 -0.04093 17 2S -0.13741 -0.05118 0.06130 -0.00528 -0.03379 18 2PX 0.10114 -0.07693 0.18149 -0.12325 0.11875 19 2PY 0.24723 -0.08380 0.09268 -0.14703 0.06040 20 2PZ 0.05278 0.02015 -0.04129 -0.00252 -0.03274 21 3S 0.26339 -0.13124 0.78769 -0.30383 1.33060 22 3PX 0.54945 -0.08245 0.40511 -0.48231 0.35062 23 3PY 0.71772 0.08264 0.28725 -0.69067 0.00569 24 3PZ 0.03618 -0.11133 -0.15987 -0.06733 -0.17216 25 4XX 0.56401 0.12124 0.18337 -0.33502 -0.04200 26 4YY -0.60425 -0.17987 -0.07472 0.32339 0.06792 27 4ZZ 0.13352 0.13025 -0.18106 0.00177 -0.12511 28 4XY 0.09433 -0.18077 0.34377 -0.14869 0.35469 29 4XZ -0.09999 0.11252 -0.20293 0.08920 -0.04021 30 4YZ -0.35711 0.17956 -0.05322 0.18034 -0.00546 31 3 C 1S 0.05540 -0.04868 0.01040 0.00075 0.04235 32 2S 0.03658 0.17422 0.02885 -0.20469 -0.07118 33 2PX -0.14508 0.26494 0.33604 -0.40732 -0.19730 34 2PY 0.19885 -0.19958 -0.07904 0.19572 0.08635 35 2PZ -0.01228 0.01304 -0.02647 0.02101 0.00513 36 3S -2.46999 1.09084 0.24735 -0.62009 -1.60217 37 3PX -0.07867 0.46491 1.06728 -1.32641 0.20357 38 3PY 0.93128 -0.43688 -0.04527 -0.01371 0.79285 39 3PZ -0.17283 0.04091 -0.09425 0.26720 -0.12217 40 4XX -0.20733 0.69292 -0.20752 -0.12670 -0.60749 41 4YY -0.20387 -0.40999 0.35478 -0.05608 0.49057 42 4ZZ 0.36963 -0.37157 -0.02402 0.08759 0.19476 43 4XY 0.02914 -0.36438 -0.71637 0.67277 -0.03182 44 4XZ 0.01007 0.02198 0.13996 -0.04594 0.16765 45 4YZ 0.12062 0.02324 -0.00454 -0.10218 -0.02277 46 4 C 1S -0.04302 0.02456 0.02477 0.00566 -0.06885 47 2S -0.17457 -0.14720 -0.12654 0.13323 0.12439 48 2PX -0.12399 0.37527 0.23975 -0.30254 -0.09641 49 2PY 0.13870 -0.31755 -0.01363 0.35998 -0.04083 50 2PZ 0.01317 0.00275 -0.03286 -0.01329 0.02556 51 3S 2.09032 -0.94233 -1.05510 -0.01378 2.08179 52 3PX -1.34354 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 -0.18100 0.26213 -0.51648 0.48602 57 4ZZ -0.31662 0.24978 0.17406 -0.05167 -0.32931 58 4XY -0.20399 0.44653 0.15822 -0.51973 -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 0.04302 0.02456 0.02477 -0.00566 0.06885 62 2S 0.17456 -0.14720 -0.12654 -0.13323 -0.12439 63 2PX 0.12399 0.37527 0.23976 0.30254 0.09641 64 2PY 0.13870 0.31755 0.01363 0.35998 -0.04083 65 2PZ 0.01317 -0.00275 0.03286 -0.01329 0.02556 66 3S -2.09033 -0.94232 -1.05510 0.01378 -2.08179 67 3PX 1.34354 0.45166 0.44032 0.82546 0.83756 68 3PY -0.04520 0.18408 0.47834 1.51782 -0.76031 69 3PZ 0.14127 0.05021 0.03187 -0.18300 0.17172 70 4XX -0.43870 -0.12544 -0.52426 -0.62322 0.35854 71 4YY 0.17996 -0.18101 0.26213 0.51648 -0.48602 72 4ZZ 0.31662 0.24978 0.17406 0.05167 0.32931 73 4XY -0.20400 -0.44653 -0.15823 -0.51974 -0.64362 74 4XZ -0.11672 -0.06723 -0.11406 0.02468 0.09505 75 4YZ -0.03522 -0.15388 -0.02042 -0.11120 0.10127 76 6 C 1S -0.05540 -0.04867 0.01040 -0.00075 -0.04235 77 2S -0.03658 0.17422 0.02885 0.20469 0.07118 78 2PX 0.14508 0.26493 0.33604 0.40732 0.19730 79 2PY 0.19885 0.19957 0.07904 0.19572 0.08635 80 2PZ -0.01228 -0.01304 0.02647 0.02101 0.00513 81 3S 2.47000 1.09083 0.24735 0.62009 1.60217 82 3PX 0.07867 0.46491 1.06728 1.32641 -0.20357 83 3PY 0.93128 0.43687 0.04527 -0.01371 0.79285 84 3PZ -0.17283 -0.04091 0.09425 0.26720 -0.12217 85 4XX 0.20734 0.69292 -0.20753 0.12670 0.60749 86 4YY 0.20387 -0.40999 0.35479 0.05608 -0.49057 87 4ZZ -0.36963 -0.37156 -0.02402 -0.08759 -0.19476 88 4XY 0.02914 0.36438 0.71636 0.67277 -0.03182 89 4XZ 0.01007 -0.02198 -0.13996 -0.04594 0.16765 90 4YZ -0.12062 0.02325 -0.00454 0.10218 0.02277 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 -0.10333 -0.08783 0.07748 0.01833 0.04307 94 2S -0.03958 0.02027 0.02455 -0.00970 -0.14329 95 9 H 1S 0.14758 0.19990 -0.17535 0.03479 -0.22476 96 2S -0.24601 -0.02001 0.08335 0.02742 -0.03529 97 10 H 1S -0.07208 -0.08629 0.15646 0.02818 0.29325 98 2S 0.27401 -0.03584 -0.10992 -0.01451 0.08908 99 11 H 1S 0.07208 -0.08629 0.15646 -0.02818 -0.29325 100 2S -0.27401 -0.03584 -0.10992 0.01451 -0.08908 101 12 H 1S -0.14757 0.19990 -0.17535 -0.03479 0.22476 102 2S 0.24601 -0.02001 0.08335 -0.02742 0.03529 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 0.06626 -0.01483 0.01268 -0.03113 0.01736 106 2S -0.02651 0.05399 0.02063 -0.00312 0.02254 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 0.56275 -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 -0.59238 1.05837 -1.36810 -1.65952 7 3PX -0.09426 0.02885 -0.00747 -0.27254 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 -0.31970 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 -1.05724 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 -0.09182 -0.10198 -0.27309 0.21538 -0.24994 17 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 18 2PX 0.04827 0.04791 -0.01424 0.08877 -0.02109 19 2PY -0.00805 0.06553 -0.01956 0.02438 0.06179 20 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 21 3S 0.30116 0.59238 1.05837 -1.36809 1.65952 22 3PX -0.09426 -0.02885 -0.00747 -0.27254 -0.00209 23 3PY 0.08626 -0.16051 0.09274 -0.05034 -0.12195 24 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 25 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 26 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 27 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 28 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 29 4XZ -0.01899 -0.03493 -0.02542 -0.04737 -0.00440 30 4YZ 0.00736 -0.03446 0.03374 -0.07517 -0.06835 31 3 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08276 1.85280 0.85751 1.52954 0.18194 33 2PX 0.09429 0.00880 -0.16063 -0.03694 -0.17079 34 2PY -0.06784 0.04938 0.06607 0.14314 0.07328 35 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 36 3S 0.22230 0.87026 0.68219 1.81963 0.47887 37 3PX -0.00211 0.00410 0.24112 -0.06700 0.25750 38 3PY 0.02901 -0.03267 -0.14487 -0.44801 -0.17134 39 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 43 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 44 4XZ -0.00964 0.00203 -0.02212 0.02881 -0.01503 45 4YZ -0.00280 0.00713 -0.03446 0.01930 0.00297 46 4 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 47 2S 1.84344 0.90976 -0.92897 -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 -0.77979 -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 -1.12497 -0.42554 0.75035 0.44642 1.00282 56 4YY -0.99224 -0.60424 0.59778 0.35785 1.16254 57 4ZZ -1.08017 -0.55318 0.67230 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 -0.27963 0.13919 0.17575 0.08569 -0.24333 62 2S 1.84344 -0.90976 -0.92897 -0.44108 1.43541 63 2PX -0.00396 0.10345 -0.15546 -0.14678 0.11659 64 2PY 0.04557 0.14528 -0.06797 -0.10166 -0.06251 65 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 66 3S 0.62374 -0.40993 -0.88282 -0.77978 1.70170 67 3PX 0.03368 0.00591 0.25715 0.25135 -0.31456 68 3PY -0.02298 -0.16194 0.04601 0.03369 0.16259 69 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 70 4XX -1.12497 0.42554 0.75035 0.44641 -1.00282 71 4YY -0.99224 0.60424 0.59778 0.35784 -1.16254 72 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 73 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 74 4XZ -0.00990 0.00127 0.00351 0.01644 0.01258 75 4YZ -0.02032 -0.02239 0.02345 0.01155 0.02996 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 -0.18195 78 2PX 0.09429 -0.00880 -0.16063 -0.03694 0.17079 79 2PY 0.06784 0.04938 -0.06607 -0.14314 0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 81 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 82 3PX -0.00211 -0.00410 0.24112 -0.06700 -0.25750 83 3PY -0.02901 -0.03267 0.14487 0.44801 -0.17134 84 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 88 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 89 4XZ 0.00964 0.00203 0.02212 -0.02881 -0.01503 90 4YZ -0.00280 -0.00713 -0.03446 0.01930 -0.00297 91 7 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 92 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 93 8 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 94 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 96 2S -0.12292 -0.22120 -0.09179 -0.12081 -0.00691 97 10 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 98 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 99 11 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 100 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 103 13 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 104 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 105 14 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 106 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 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 0.16296 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 0.24732 17 2S -1.28129 18 2PX 0.05883 19 2PY -0.01889 20 2PZ -0.04634 21 3S -2.45932 22 3PX -0.23203 23 3PY 0.19084 24 3PZ 0.16297 25 4XX 0.99266 26 4YY 1.08152 27 4ZZ 0.87873 28 4XY 0.08129 29 4XZ -0.01537 30 4YZ 0.03348 31 3 C 1S -0.16089 32 2S 0.92108 33 2PX -0.09238 34 2PY 0.11559 35 2PZ -0.00896 36 3S 1.89205 37 3PX -0.06217 38 3PY -0.49220 39 3PZ 0.07187 40 4XX -0.91519 41 4YY -0.65584 42 4ZZ -0.57211 43 4XY 0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S 0.20181 47 2S -1.09517 48 2PX -0.15666 49 2PY -0.02337 50 2PZ 0.01228 51 3S -2.08013 52 3PX 0.55752 53 3PY 0.36124 54 3PZ -0.08319 55 4XX 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0.00000 0.00000 -0.00001 106 2S 0.00003 0.00000 0.00001 0.00000 -0.00017 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00000 0.21337 104 2S 0.00000 0.00003 0.11382 0.16548 105 14 H 1S 0.00000 0.00020 0.00000 0.00047 0.21337 106 2S 0.00021 0.00213 0.00047 0.00576 0.11382 106 106 2S 0.16548 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 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75978 64 2PY 0.73306 65 2PZ 0.57774 66 3S 0.50231 67 3PX 0.20188 68 3PY 0.20061 69 3PZ 0.43060 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53050 92 2S 0.32998 93 8 H 1S 0.53050 94 2S 0.32998 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934231 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435981 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435981 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934231 7 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 8 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 9 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 10 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 12 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 13 H -0.036899 0.359874 -0.041263 -0.007369 0.003809 0.001472 14 H 0.359874 -0.036899 0.001472 0.003809 -0.007369 -0.041263 7 8 9 10 11 12 1 C 0.364904 -0.032908 0.003777 -0.000093 0.006482 -0.051529 2 C -0.032908 0.364904 -0.051529 0.006482 -0.000093 0.003777 3 C 0.003799 -0.029602 0.361438 -0.050021 0.005827 0.000278 4 C 0.000777 0.003142 -0.035830 0.361585 -0.047882 0.005068 5 C 0.003142 0.000777 0.005068 -0.047882 0.361585 -0.035830 6 C -0.029602 0.003799 0.000278 0.005827 -0.050021 0.361438 7 H 0.599606 -0.000081 -0.000140 0.000009 -0.000148 -0.004162 8 H -0.000081 0.599606 -0.004162 -0.000148 0.000009 -0.000140 9 H -0.000140 -0.004162 0.600692 -0.008026 -0.000167 0.000013 10 H 0.000009 -0.000148 -0.008026 0.614979 -0.005102 -0.000167 11 H -0.000148 0.000009 -0.000167 -0.005102 0.614979 -0.008026 12 H -0.004162 -0.000140 0.000013 -0.000167 -0.008026 0.600692 13 H -0.006978 -0.037742 0.002543 -0.000178 0.000007 0.000035 14 H -0.037742 -0.006978 0.000035 0.000007 -0.000178 0.002543 13 14 1 C -0.036899 0.359874 2 C 0.359874 -0.036899 3 C -0.041263 0.001472 4 C -0.007369 0.003809 5 C 0.003809 -0.007369 6 C 0.001472 -0.041263 7 H -0.006978 -0.037742 8 H -0.037742 -0.006978 9 H 0.002543 0.000035 10 H -0.000178 0.000007 11 H 0.000007 -0.000178 12 H 0.000035 0.002543 13 H 0.606489 0.006698 14 H 0.006698 0.606490 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.139524 8 H 0.139525 9 H 0.126011 10 H 0.122729 11 H 0.122729 12 H 0.126011 13 H 0.149503 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009697 2 C -0.009697 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 APT charges: 1 1 C 0.103924 2 C 0.103924 3 C -0.029413 4 C 0.000927 5 C 0.000927 6 C -0.029413 7 H -0.031001 8 H -0.031001 9 H -0.002467 10 H 0.001357 11 H 0.001357 12 H -0.002467 13 H -0.043327 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C 0.029596 3 C -0.031880 4 C 0.002284 5 C 0.002284 6 C -0.031880 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 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= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609394646D+02 E-N=-9.769113206131D+02 KE= 2.310703017829D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413705 37 V 0.408896 1.816893 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561525 48 V 0.648332 1.998516 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385947 2.442058 70 V 1.410979 2.481269 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703017829D+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 --- -12.5882 -7.8222 -4.9425 -0.0006 -0.0004 0.0006 Low frequencies --- 189.1880 300.9959 480.9316 Diagonal vibrational polarizability: 0.9949484 1.1421431 3.9889878 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 -- 189.1880 300.9955 480.9316 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 2 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 3 6 0.02 0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 4 6 0.02 0.01 0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 5 6 0.02 -0.01 -0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 6 6 0.02 -0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 7 1 0.07 0.00 0.41 0.07 0.00 0.29 0.09 0.00 -0.19 8 1 0.07 0.00 -0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 9 1 0.06 0.03 0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 10 1 0.04 0.04 0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 11 1 0.04 -0.04 -0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 12 1 0.06 -0.03 -0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 13 1 -0.29 0.28 -0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 14 1 -0.29 -0.28 0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 4 5 6 A A A Frequencies -- 519.3752 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.19 -0.06 0.03 -0.02 -0.04 0.01 2 6 -0.01 0.02 0.01 0.19 0.06 -0.03 0.02 -0.04 0.01 3 6 0.03 0.00 0.15 0.00 0.34 0.01 0.04 0.01 0.06 4 6 0.00 -0.02 -0.17 -0.21 0.03 -0.03 0.05 0.04 0.02 5 6 0.00 0.02 0.17 -0.21 -0.03 0.03 -0.05 0.04 0.02 6 6 0.03 0.00 -0.15 0.00 -0.34 -0.01 -0.04 0.01 0.06 7 1 0.13 -0.05 0.23 0.03 0.19 0.03 -0.13 -0.01 -0.16 8 1 0.13 0.05 -0.23 0.03 -0.19 -0.03 0.13 -0.01 -0.16 9 1 0.01 -0.02 -0.02 0.07 0.36 0.19 -0.10 -0.05 -0.45 10 1 -0.04 -0.08 -0.52 -0.06 -0.22 0.05 0.03 -0.07 -0.43 11 1 -0.04 0.08 0.52 -0.06 0.22 -0.05 -0.03 -0.07 -0.43 12 1 0.01 0.02 0.02 0.07 -0.36 -0.19 0.10 -0.05 -0.45 13 1 -0.31 0.07 -0.04 0.18 0.07 -0.03 -0.19 -0.02 -0.03 14 1 -0.31 -0.07 0.04 0.18 -0.07 0.03 0.19 -0.02 -0.03 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7739 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 2 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 3 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 4 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 5 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 6 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 7 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 8 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 9 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 10 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 11 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 12 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 13 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 14 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 10 11 12 A A A Frequencies -- 938.2283 971.2255 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 2 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 3 6 0.08 0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 -0.07 4 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 5 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 6 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 0.01 0.03 -0.07 7 1 0.33 -0.34 0.04 -0.11 0.19 0.02 -0.01 -0.08 -0.05 8 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 0.01 -0.08 -0.05 9 1 0.23 0.15 -0.05 -0.42 0.11 0.11 0.06 0.09 0.43 10 1 0.18 -0.24 0.08 0.04 0.38 -0.05 -0.07 -0.12 -0.51 11 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 12 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 13 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 14 1 0.13 -0.16 0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6115 1053.4391 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 2 6 0.00 -0.02 0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 3 6 0.01 0.01 0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 4 6 -0.01 -0.02 -0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 5 6 -0.01 0.02 0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 6 6 0.01 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.01 -0.10 7 1 0.01 0.03 0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 8 1 0.01 -0.03 -0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 9 1 -0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 10 1 0.07 0.05 0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 11 1 0.07 -0.05 -0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 12 1 -0.04 0.04 0.39 0.00 -0.14 0.21 0.02 0.04 0.14 13 1 -0.06 -0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 14 1 -0.06 0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1933 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 -0.06 -0.13 -0.01 0.01 0.02 0.02 0.01 0.01 0.05 3 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 4 6 0.01 -0.06 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 6 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 7 1 -0.18 0.38 0.09 -0.16 0.30 0.04 -0.20 0.23 -0.05 8 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 0.20 0.23 -0.05 9 1 0.16 0.05 0.04 0.42 -0.02 -0.04 0.13 0.01 0.07 10 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 -0.04 0.07 0.05 11 1 0.16 0.34 0.04 -0.22 -0.39 0.03 0.04 0.07 0.05 12 1 0.16 -0.05 -0.04 0.42 0.02 0.04 -0.13 0.01 0.07 13 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 -0.37 -0.47 0.00 14 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9256 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.05 -0.07 0.00 2 6 0.00 -0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 3 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 -0.05 0.01 0.01 4 6 -0.02 0.03 0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 5 6 0.02 0.03 0.01 0.04 0.01 0.00 0.02 0.04 -0.01 6 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 0.05 0.01 0.01 7 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 8 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 9 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 10 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 11 1 0.21 0.37 -0.05 0.13 0.19 0.00 -0.16 -0.30 0.03 12 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 -0.33 0.00 -0.04 13 1 0.05 0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 14 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0629 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 2 6 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 3 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 4 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 5 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 6 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 7 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 8 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 9 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 10 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 11 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 12 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 13 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 14 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5903 1659.4704 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 2 6 0.04 -0.03 -0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 4 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 5 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 7 1 0.16 0.10 0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 8 1 -0.16 0.10 0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 9 1 0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 10 1 -0.01 0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 11 1 0.01 0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 12 1 -0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 13 1 -0.42 0.24 -0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 14 1 0.42 0.24 -0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 28 29 30 A A A Frequencies -- 1724.2953 2979.8669 2991.0240 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 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 -0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 0.01 0.05 3 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 8 1 -0.12 -0.03 0.11 -0.04 0.03 -0.04 0.13 -0.08 0.09 9 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 0.09 -0.01 -0.68 14 1 0.07 0.01 -0.01 -0.10 -0.02 -0.69 -0.09 -0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6360 3075.9603 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 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 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 8 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 0.02 -0.01 0.01 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 12 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 13 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 14 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5384 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 4 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 5 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 7 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 8 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 10 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 11 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03717 358.00149 674.92218 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 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484069 -100.125768 Total V=0 0.994789D+13 12.997731 29.928382 Vib (Bot) 0.110805D-55 -55.955441 -128.842164 Vib (Bot) 1 0.105820D+01 0.024569 0.056572 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526359 1.211986 Vib (V=0) 1 0.167038D+01 0.222816 0.513052 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018466 -0.000010440 0.000007185 2 6 -0.000018423 0.000010461 -0.000007217 3 6 0.000016745 -0.000000079 -0.000000853 4 6 -0.000007841 -0.000016587 0.000001060 5 6 -0.000007792 0.000016604 -0.000001074 6 6 0.000016738 0.000000020 0.000000856 7 1 0.000005568 -0.000000661 0.000000986 8 1 0.000005541 0.000000631 -0.000000979 9 1 0.000001300 0.000000268 -0.000003140 10 1 0.000001294 0.000001996 -0.000001835 11 1 0.000001282 -0.000001994 0.000001837 12 1 0.000001306 -0.000000240 0.000003149 13 1 0.000001374 -0.000001983 0.000004225 14 1 0.000001375 0.000002004 -0.000004202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018466 RMS 0.000007548 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012447 RMS 0.000003235 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018667 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 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R2 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 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 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R7 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R8 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A3 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A4 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A5 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A9 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A10 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A14 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D2 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D3 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D4 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D5 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D6 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D7 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D8 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D9 2.82143 0.00000 0.00000 -0.00039 -0.00039 2.82103 D10 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D11 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D12 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D13 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D16 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D17 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D18 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D19 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D20 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D21 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D22 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D23 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D24 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D25 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D26 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D27 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D28 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D29 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D30 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D31 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D32 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D33 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.668432D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1036 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9451 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5317 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8645 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.4323 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.9451 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5317 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.8645 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4323 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.9696 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5487 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5486 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 42.217 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8782 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -78.0635 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 165.8783 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.4605 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 45.5977 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -78.0635 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 45.5977 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 161.6559 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 153.8573 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -153.2283 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 30.7147 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 90.8343 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -85.2227 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -30.0857 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 153.8574 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -153.2282 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 30.7148 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 90.8343 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -85.2226 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -176.8888 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 177.9059 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 13.7962 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -167.3557 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -167.3557 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 11.4925 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 177.906 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -176.8888 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H8|AOZ15|23-Jan- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,-1.2034153368,0.7362090812,0.225266 6279|C,-1.2035074631,-0.7360493396,-0.2253182619|C,0.1053719679,-1.423 4811363,0.0927679342|C,1.25194934,-0.724021302,0.1186724464|C,1.252048 2467,0.7238555218,-0.118663207|C,0.1055630038,1.4234674053,-0.09278739 59|H,-2.0452185088,1.2678724674,-0.233787038|H,-2.0453922713,-1.267600 9035,0.2337150533|H,0.1073331996,-2.5020336089,0.2349630905|H,2.202614 0309,-1.2216085783,0.2971823545|H,2.2027833713,1.2213166311,-0.2971497 634|H,0.1076706345,2.5020194763,-0.2349831402|H,-1.3692958375,-0.78835 91423,-1.3151893053|H,-1.369223377,0.7885404277,1.3151336049||Version= 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00009816,0.00004214,-0.00004702,0.00001198,0.00015769,-0.00000247,0.00 016487,0.00080419,0.00017538,-0.00063741,-0.00003160,-0.00263235,0.000 99369,-0.03821724,0.01189855,0.31085912||0.00001847,0.00001044,-0.0000 0719,0.00001842,-0.00001046,0.00000722,-0.00001674,0.00000008,0.000000 85,0.00000784,0.00001659,-0.00000106,0.00000779,-0.00001660,0.00000107 ,-0.00001674,-0.00000002,-0.00000086,-0.00000557,0.00000066,-0.0000009 9,-0.00000554,-0.00000063,0.00000098,-0.00000130,-0.00000027,0.0000031 4,-0.00000129,-0.00000200,0.00000183,-0.00000128,0.00000199,-0.0000018 4,-0.00000131,0.00000024,-0.00000315,-0.00000137,0.00000198,-0.0000042 3,-0.00000137,-0.00000200,0.00000420|||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 7 minutes 38.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:53:37 2018.