Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 452. 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 02-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E xercise 2\Minimise reactants\MINIMISE CYCLOPENTADIENE AT THE B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ult rafine 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=-5,116=1/1,2,3; 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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------- Optimisation of cyclo pentadiene to minimum at the B3LYP -------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00003 -1.21736 -0.00023 H -0.00006 -1.88192 0.87773 H -0.00005 -1.8814 -0.8786 C -1.18118 -0.28167 0.00034 H -2.21405 -0.61079 0.00057 C -0.73493 0.99126 -0.00018 H -1.34724 1.88738 -0.00034 C 1.18116 -0.28173 0.00036 H 2.21401 -0.61091 0.0006 C 0.73499 0.99122 -0.00022 H 1.34735 1.88731 -0.0004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 estimate D2E/DX2 ! ! R2 R(1,3) 1.1011 estimate D2E/DX2 ! ! R3 R(1,4) 1.5069 estimate D2E/DX2 ! ! R4 R(1,8) 1.5069 estimate D2E/DX2 ! ! R5 R(4,5) 1.084 estimate D2E/DX2 ! ! R6 R(4,6) 1.3489 estimate D2E/DX2 ! ! R7 R(6,7) 1.0853 estimate D2E/DX2 ! ! R8 R(6,10) 1.4699 estimate D2E/DX2 ! ! R9 R(8,9) 1.084 estimate D2E/DX2 ! ! R10 R(8,10) 1.3489 estimate D2E/DX2 ! ! R11 R(10,11) 1.0853 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7878 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.9904 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.9901 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.0096 estimate D2E/DX2 ! ! A5 A(3,1,8) 112.0098 estimate D2E/DX2 ! ! A6 A(4,1,8) 103.2309 estimate D2E/DX2 ! ! A7 A(1,4,5) 123.9396 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.0674 estimate D2E/DX2 ! ! A9 A(5,4,6) 126.993 estimate D2E/DX2 ! ! A10 A(4,6,7) 126.337 estimate D2E/DX2 ! ! A11 A(4,6,10) 109.3171 estimate D2E/DX2 ! ! A12 A(7,6,10) 124.3458 estimate D2E/DX2 ! ! A13 A(1,8,9) 123.9396 estimate D2E/DX2 ! ! A14 A(1,8,10) 109.0674 estimate D2E/DX2 ! ! A15 A(9,8,10) 126.993 estimate D2E/DX2 ! ! A16 A(6,10,8) 109.3171 estimate D2E/DX2 ! ! A17 A(6,10,11) 124.3458 estimate D2E/DX2 ! ! A18 A(8,10,11) 126.337 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -59.3225 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 120.7087 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.345 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -120.6238 estimate D2E/DX2 ! ! D5 D(8,1,4,5) -179.9721 estimate D2E/DX2 ! ! D6 D(8,1,4,6) 0.0592 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 59.3226 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -120.7112 estimate D2E/DX2 ! ! D9 D(3,1,8,9) -59.3449 estimate D2E/DX2 ! ! D10 D(3,1,8,10) 120.6213 estimate D2E/DX2 ! ! D11 D(4,1,8,9) 179.9723 estimate D2E/DX2 ! ! D12 D(4,1,8,10) -0.0615 estimate D2E/DX2 ! ! D13 D(1,4,6,7) 179.9752 estimate D2E/DX2 ! ! D14 D(1,4,6,10) -0.0368 estimate D2E/DX2 ! ! D15 D(5,4,6,7) 0.0076 estimate D2E/DX2 ! ! D16 D(5,4,6,10) 179.9957 estimate D2E/DX2 ! ! D17 D(4,6,10,8) -0.0038 estimate D2E/DX2 ! ! D18 D(4,6,10,11) -179.9877 estimate D2E/DX2 ! ! D19 D(7,6,10,8) 179.9846 estimate D2E/DX2 ! ! D20 D(7,6,10,11) 0.0007 estimate D2E/DX2 ! ! D21 D(1,8,10,6) 0.0426 estimate D2E/DX2 ! ! D22 D(1,8,10,11) -179.9739 estimate D2E/DX2 ! ! D23 D(9,8,10,6) -179.9925 estimate D2E/DX2 ! ! D24 D(9,8,10,11) -0.009 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 63 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -1.217363 -0.000229 2 1 0 -0.000057 -1.881920 0.877726 3 1 0 -0.000047 -1.881399 -0.878601 4 6 0 -1.181175 -0.281668 0.000342 5 1 0 -2.214048 -0.610790 0.000567 6 6 0 -0.734934 0.991263 -0.000180 7 1 0 -1.347241 1.887384 -0.000340 8 6 0 1.181159 -0.281733 0.000362 9 1 0 2.214014 -0.610912 0.000601 10 6 0 0.734989 0.991222 -0.000220 11 1 0 1.347346 1.887309 -0.000403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101109 0.000000 3 H 1.101127 1.756327 0.000000 4 C 1.506857 2.173856 2.174108 0.000000 5 H 2.295602 2.699432 2.699849 1.084042 0.000000 6 C 2.327683 3.092886 3.092551 1.348883 2.180448 7 H 3.384438 4.097994 4.097560 2.175400 2.644282 8 C 1.506858 2.173853 2.174110 2.362334 3.411116 9 H 2.295603 2.699430 2.699852 3.411116 4.428062 10 C 2.327683 3.092899 3.092537 2.300420 3.356078 11 H 3.384438 4.098011 4.097543 3.331348 4.350175 6 7 8 9 10 6 C 0.000000 7 H 1.085335 0.000000 8 C 2.300420 3.331347 0.000000 9 H 3.356078 4.350175 1.084043 0.000000 10 C 1.469923 2.266890 1.348882 2.180447 0.000000 11 H 2.266890 2.694587 2.175399 2.644281 1.085335 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 0.000111 -1.217363 0.000229 2 1 0 0.000176 -1.881920 -0.877726 3 1 0 0.000166 -1.881399 0.878601 4 6 0 1.181193 -0.281593 -0.000342 5 1 0 2.214086 -0.610650 -0.000567 6 6 0 0.734871 0.991309 0.000180 7 1 0 1.347122 1.887469 0.000340 8 6 0 -1.181141 -0.281808 -0.000362 9 1 0 -2.213976 -0.611052 -0.000601 10 6 0 -0.735052 0.991176 0.000220 11 1 0 -1.347465 1.887224 0.000403 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4411354 8.2119927 4.2718775 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.000209345437 -2.300482560691 0.000432747284 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 0.000209345437 -2.300482560691 0.000432747284 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 0.000209345437 -2.300482560691 0.000432747284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000209345437 -2.300482560691 0.000432747284 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.000332102157 -3.556313285135 -1.658661759713 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.000332102157 -3.556313285135 -1.658661759713 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.000313142732 -3.555328739015 1.660315270079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.000313142732 -3.555328739015 1.660315270079 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.232130710889 -0.532134339977 -0.000646286337 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 10 SP 3 bf 21 - 24 2.232130710889 -0.532134339977 -0.000646286337 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 11 SP 1 bf 25 - 28 2.232130710889 -0.532134339977 -0.000646286337 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.232130710889 -0.532134339977 -0.000646286337 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 4.184017076936 -1.153961543625 -0.001071474717 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 4.184017076936 -1.153961543625 -0.001071474717 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 1.388705550860 1.873303387103 0.000340150704 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 16 SP 3 bf 38 - 41 1.388705550860 1.873303387103 0.000340150704 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 17 SP 1 bf 42 - 45 1.388705550860 1.873303387103 0.000340150704 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 1.388705550860 1.873303387103 0.000340150704 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.545691165236 3.566799714356 0.000642506885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.545691165236 3.566799714356 0.000642506885 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.232033566861 -0.532539039036 -0.000684080860 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 C8 Shell 22 SP 3 bf 55 - 58 -2.232033566861 -0.532539039036 -0.000684080860 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 C8 Shell 23 SP 1 bf 59 - 62 -2.232033566861 -0.532539039036 -0.000684080860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.232033566861 -0.532539039036 -0.000684080860 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -4.183807371266 -1.154720433765 -0.001135725406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -4.183807371266 -1.154720433765 -0.001135725406 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -1.389046345141 1.873050521370 0.000415739749 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -1.389046345141 1.873050521370 0.000415739749 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -1.389046345141 1.873050521370 0.000415739749 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -1.389046345141 1.873050521370 0.000415739749 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.546340286899 3.566336474568 0.000761559632 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.546340286899 3.566336474568 0.000761559632 0.1612777588D+00 0.1000000000D+01 There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 87 symmetry adapted basis functions of A symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4068982006 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 87 RedAO= T EigKep= 1.67D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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=8280306. 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) = -194.101062576 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18842 -10.17949 -10.17921 -10.17810 -10.17807 Alpha occ. eigenvalues -- -0.84718 -0.69733 -0.69688 -0.54592 -0.52423 Alpha occ. eigenvalues -- -0.50738 -0.42980 -0.39276 -0.36823 -0.35359 Alpha occ. eigenvalues -- -0.35211 -0.29352 -0.21152 Alpha virt. eigenvalues -- -0.00986 0.08991 0.11350 0.14480 0.16820 Alpha virt. eigenvalues -- 0.17353 0.17514 0.17837 0.20658 0.24026 Alpha virt. eigenvalues -- 0.33982 0.35415 0.44489 0.54967 0.55251 Alpha virt. eigenvalues -- 0.58408 0.58475 0.60194 0.61025 0.62233 Alpha virt. eigenvalues -- 0.65283 0.66570 0.68645 0.73595 0.74138 Alpha virt. eigenvalues -- 0.81036 0.85196 0.85737 0.86057 0.88081 Alpha virt. eigenvalues -- 0.92313 0.92412 0.93772 1.04030 1.14474 Alpha virt. eigenvalues -- 1.17149 1.27323 1.38827 1.40063 1.45494 Alpha virt. eigenvalues -- 1.46451 1.47632 1.54114 1.69388 1.83781 Alpha virt. eigenvalues -- 1.86888 1.94083 1.98950 2.02633 2.04319 Alpha virt. eigenvalues -- 2.09978 2.15996 2.24292 2.28312 2.29664 Alpha virt. eigenvalues -- 2.38423 2.49199 2.50306 2.59034 2.63641 Alpha virt. eigenvalues -- 2.70565 2.80373 2.94331 2.99662 4.09553 Alpha virt. eigenvalues -- 4.15771 4.17705 4.46578 4.49014 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18842 -10.17949 -10.17921 -10.17810 -10.17807 1 1 C 1S 0.99287 -0.00552 0.00000 -0.01670 -0.00002 2 2S 0.05038 -0.00048 0.00000 -0.00116 0.00000 3 2PX 0.00000 0.00000 0.00018 0.00000 0.00011 4 2PY 0.00001 -0.00009 0.00000 -0.00025 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02092 0.00110 0.00000 0.00736 0.00001 7 3PX 0.00000 0.00000 -0.00044 0.00000 -0.00163 8 3PY -0.00213 0.00050 0.00000 0.00323 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00906 -0.00007 0.00000 -0.00036 0.00000 11 4YY -0.00901 0.00005 0.00000 -0.00020 0.00000 12 4ZZ -0.00886 0.00001 0.00000 0.00005 0.00000 13 4XY 0.00000 0.00000 0.00007 0.00000 0.00023 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00006 -0.00008 0.00000 -0.00026 0.00000 17 2S 0.00276 0.00020 0.00000 0.00054 0.00000 18 3 H 1S 0.00005 -0.00008 0.00000 -0.00026 0.00000 19 2S 0.00275 0.00020 0.00000 0.00054 0.00000 20 4 C 1S 0.01217 0.20570 -0.26152 0.67187 -0.65069 21 2S 0.00032 0.00981 -0.01275 0.03367 -0.03262 22 2PX 0.00012 0.00006 -0.00005 -0.00020 0.00026 23 2PY 0.00005 -0.00022 0.00016 0.00010 0.00001 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00549 0.00020 -0.00102 -0.01310 0.01232 26 3PX -0.00258 -0.00033 0.00087 0.00302 -0.00261 27 3PY -0.00143 0.00115 -0.00138 -0.00115 0.00164 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00042 -0.00203 0.00266 -0.00615 0.00601 30 4YY -0.00036 -0.00207 0.00269 -0.00615 0.00596 31 4ZZ -0.00029 -0.00209 0.00259 -0.00639 0.00622 32 4XY -0.00015 -0.00004 0.00001 -0.00014 0.00012 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00009 -0.00013 0.00013 -0.00034 0.00033 36 2S 0.00025 0.00052 -0.00059 0.00072 -0.00066 37 6 C 1S 0.00025 0.67108 -0.65135 -0.20631 0.26167 38 2S -0.00016 0.03315 -0.03262 -0.01070 0.01348 39 2PX -0.00006 0.00003 0.00032 0.00003 -0.00005 40 2PY 0.00007 0.00001 0.00005 0.00023 -0.00031 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00024 -0.00618 0.01300 0.00630 -0.01091 43 3PX 0.00032 -0.00031 -0.00283 0.00010 0.00142 44 3PY 0.00018 0.00072 -0.00203 -0.00248 0.00335 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00003 -0.00670 0.00588 0.00191 -0.00210 47 4YY 0.00007 -0.00637 0.00592 0.00174 -0.00211 48 4ZZ -0.00007 -0.00661 0.00619 0.00190 -0.00238 49 4XY 0.00001 0.00004 -0.00001 0.00004 0.00001 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S -0.00006 -0.00037 0.00031 0.00010 -0.00013 53 2S 0.00001 0.00113 -0.00062 0.00004 -0.00002 54 8 C 1S 0.01217 0.20563 0.26158 0.67036 0.65225 55 2S 0.00032 0.00981 0.01276 0.03359 0.03269 56 2PX 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0.01105 0.00000 -0.02146 0.07641 -0.00001 9 3PZ -0.00001 0.00000 0.00000 -0.00006 0.00000 10 4XX -0.00090 0.00000 -0.00450 0.01487 0.00000 11 4YY 0.00623 0.00000 -0.00311 0.00152 0.00000 12 4ZZ -0.00471 0.00000 0.00306 -0.00981 0.00000 13 4XY 0.00000 0.01301 0.00000 0.00000 -0.00885 14 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04326 0.00002 0.10882 -0.10961 0.00000 17 2S 0.00096 0.00000 0.02865 -0.05179 0.00000 18 3 H 1S 0.04326 0.00002 0.10881 -0.10966 0.00000 19 2S 0.00097 0.00000 0.02864 -0.05180 0.00000 20 4 C 1S -0.10037 -0.12998 -0.02116 -0.09048 0.06171 21 2S 0.18978 0.25629 0.04103 0.18747 -0.12763 22 2PX -0.07377 0.00757 -0.02867 0.09569 -0.04692 23 2PY 0.03122 0.06190 -0.12967 0.04422 0.17755 24 2PZ 0.00004 0.00005 0.00000 -0.00003 0.00002 25 3S 0.11660 0.22058 0.03540 0.14481 -0.10653 26 3PX -0.00689 0.00613 -0.00436 0.05739 -0.03023 27 3PY 0.00113 0.00658 -0.02550 -0.00369 0.06227 28 3PZ 0.00001 0.00001 0.00000 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H 1S 0.03420 -0.08722 0.01937 0.11948 0.10873 70 2S 0.00261 -0.02294 0.00599 0.05314 0.05867 71 10 C 1S -0.10175 0.08981 0.10395 0.04511 0.09105 72 2S 0.19344 -0.18058 -0.20559 -0.09505 -0.18891 73 2PX 0.04132 0.09516 -0.04937 -0.11709 0.11122 74 2PY -0.07088 0.07699 -0.02630 -0.17005 -0.07316 75 2PZ -0.00003 0.00004 0.00001 -0.00008 -0.00001 76 3S 0.12195 -0.12149 -0.16301 -0.07855 -0.15576 77 3PX 0.00587 0.02979 -0.00731 -0.02810 0.04739 78 3PY -0.00630 -0.01441 -0.01338 -0.06618 -0.05529 79 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 80 4XX 0.00294 0.01037 -0.00625 -0.00596 0.00819 81 4YY 0.00466 -0.00894 0.00319 0.00513 -0.00354 82 4ZZ -0.01153 0.00783 0.01006 0.00345 0.00696 83 4XY -0.00310 -0.00319 0.00279 0.00628 0.01067 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 86 11 H 1S 0.03441 -0.05875 -0.07086 -0.07711 -0.14698 87 2S 0.00239 -0.00621 -0.01935 -0.03682 -0.07230 11 12 13 14 15 O O O O O Eigenvalues -- -0.50738 -0.42980 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0.20688 78 3PY 0.18562 79 3PZ 0.43214 80 4XX 0.00273 81 4YY 0.01068 82 4ZZ -0.02411 83 4XY 0.01299 84 4XZ 0.00452 85 4YZ 0.00430 86 11 H 1S 0.53141 87 2S 0.34329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106401 0.348784 0.348802 0.382579 -0.049720 -0.070507 2 H 0.348784 0.567734 -0.034503 -0.025453 0.000408 0.000553 3 H 0.348802 -0.034503 0.567547 -0.025398 0.000412 0.000532 4 C 0.382579 -0.025453 -0.025398 4.951522 0.364196 0.660638 5 H -0.049720 0.000408 0.000412 0.364196 0.589383 -0.039570 6 C -0.070507 0.000553 0.000532 0.660638 -0.039570 4.844461 7 H 0.008624 -0.000179 -0.000179 -0.053275 -0.004295 0.362385 8 C 0.382579 -0.025454 -0.025398 -0.097384 0.004613 -0.033506 9 H -0.049720 0.000408 0.000411 0.004613 -0.000091 0.005954 10 C -0.070507 0.000554 0.000532 -0.033506 0.005954 0.431182 11 H 0.008624 -0.000179 -0.000179 0.005256 -0.000154 -0.047337 7 8 9 10 11 1 C 0.008624 0.382579 -0.049720 -0.070507 0.008624 2 H -0.000179 -0.025454 0.000408 0.000554 -0.000179 3 H -0.000179 -0.025398 0.000411 0.000532 -0.000179 4 C -0.053275 -0.097384 0.004613 -0.033506 0.005256 5 H -0.004295 0.004613 -0.000091 0.005954 -0.000154 6 C 0.362385 -0.033506 0.005954 0.431182 -0.047337 7 H 0.605819 0.005256 -0.000154 -0.047337 -0.001966 8 C 0.005256 4.951521 0.364196 0.660638 -0.053275 9 H -0.000154 0.364196 0.589383 -0.039570 -0.004295 10 C -0.047337 0.660638 -0.039570 4.844460 0.362385 11 H -0.001966 -0.053275 -0.004295 0.362385 0.605819 Mulliken charges: 1 1 C -0.345939 2 H 0.167328 3 H 0.167421 4 C -0.133787 5 H 0.128864 6 C -0.114784 7 H 0.125302 8 C -0.133787 9 H 0.128864 10 C -0.114784 11 H 0.125302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011190 4 C -0.004923 6 C 0.010518 8 C -0.004923 10 C 0.010518 Electronic spatial extent (au): = 331.9519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4371 Z= 0.0007 Tot= 0.4371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2847 YY= -26.8850 ZZ= -32.0995 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8051 YY= 2.2047 ZZ= -3.0097 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 1.7802 ZZZ= 0.0026 XYY= -0.0002 XXY= -0.2201 XXZ= -0.0027 XZZ= 0.0002 YZZ= -2.3371 YYZ= 0.0041 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2457 YYYY= -195.3936 ZZZZ= -39.9043 XXXY= 0.0001 XXXZ= 0.0003 YYYX= 0.0002 YYYZ= -0.0072 ZZZX= 0.0002 ZZZY= -0.0104 XXYY= -64.3729 XXZZ= -45.6385 YYZZ= -40.0521 XXYZ= 0.0008 YYXZ= -0.0001 ZZXY= -0.0005 N-N= 1.564068982006D+02 E-N=-7.618687551330D+02 KE= 1.921691199302D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188425 15.883667 2 O -10.179487 15.873453 3 O -10.179206 15.879009 4 O -10.178096 15.884316 5 O -10.178067 15.885477 6 O -0.847177 1.452088 7 O -0.697328 1.616981 8 O -0.696879 1.467908 9 O -0.545916 1.359910 10 O -0.524233 1.322045 11 O -0.507377 0.975101 12 O -0.429800 0.919617 13 O -0.392763 1.320516 14 O -0.368226 1.390573 15 O -0.353587 1.330377 16 O -0.352109 1.317533 17 O -0.293519 1.038412 18 O -0.211522 1.167578 19 V -0.009860 1.269346 20 V 0.089909 1.420664 21 V 0.113501 0.941130 22 V 0.144800 1.008362 23 V 0.168202 0.991811 24 V 0.173530 1.152803 25 V 0.175144 1.199815 26 V 0.178371 0.964995 27 V 0.206584 1.565932 28 V 0.240256 1.344423 29 V 0.339820 1.347619 30 V 0.354147 1.445112 31 V 0.444893 1.702284 32 V 0.549669 2.019751 33 V 0.552506 1.649757 34 V 0.584078 2.130446 35 V 0.584746 1.676035 36 V 0.601936 2.024972 37 V 0.610254 2.547683 38 V 0.622328 2.606197 39 V 0.652832 2.262344 40 V 0.665701 2.103470 41 V 0.686455 2.266309 42 V 0.735947 1.859319 43 V 0.741383 2.368838 44 V 0.810357 2.317881 45 V 0.851957 2.811145 46 V 0.857375 2.514878 47 V 0.860573 2.785512 48 V 0.880814 2.750082 49 V 0.923128 2.635291 50 V 0.924124 2.376729 51 V 0.937715 2.585393 52 V 1.040300 2.229883 53 V 1.144743 2.345575 54 V 1.171487 2.167487 55 V 1.273230 2.295986 56 V 1.388272 2.503854 57 V 1.400634 2.547279 58 V 1.454937 2.409270 59 V 1.464506 2.604826 60 V 1.476319 2.538808 61 V 1.541142 2.739452 62 V 1.693879 2.963308 63 V 1.837807 3.213835 64 V 1.868880 3.379698 65 V 1.940829 3.129768 66 V 1.989503 3.449330 67 V 2.026325 3.381146 68 V 2.043188 3.566557 69 V 2.099780 3.295133 70 V 2.159957 3.625789 71 V 2.242917 3.579476 72 V 2.283123 3.505629 73 V 2.296639 3.505336 74 V 2.384227 3.718672 75 V 2.491986 4.069687 76 V 2.503056 3.741488 77 V 2.590336 4.230020 78 V 2.636405 4.313481 79 V 2.705648 4.701956 80 V 2.803733 4.245181 81 V 2.943310 4.757269 82 V 2.996623 4.597364 83 V 4.095529 10.160468 84 V 4.157708 10.145383 85 V 4.177049 10.198133 86 V 4.465782 10.183775 87 V 4.490139 10.337092 Total kinetic energy from orbitals= 1.921691199302D+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 0.000000186 0.000007704 0.000137061 2 1 -0.000000744 -0.000025461 0.000001027 3 1 0.000000706 0.000017367 0.000001547 4 6 0.000000389 -0.000012712 -0.000090000 5 1 -0.000001253 0.000002427 -0.000005785 6 6 0.000004716 0.000009722 0.000016131 7 1 -0.000002148 0.000000847 0.000007567 8 6 -0.000000089 -0.000013615 -0.000097118 9 1 0.000001144 0.000002407 -0.000006946 10 6 -0.000004984 0.000010528 0.000028487 11 1 0.000002078 0.000000785 0.000008030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137061 RMS 0.000034479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044797 RMS 0.000014653 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00918 0.01324 0.01579 0.01853 0.01910 Eigenvalues --- 0.02263 0.05279 0.07069 0.08622 0.09792 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21894 Eigenvalues --- 0.22000 0.30203 0.30870 0.33558 0.33560 Eigenvalues --- 0.34794 0.35357 0.35357 0.35510 0.35510 Eigenvalues --- 0.50390 0.54667 RFO step: Lambda=-4.56433980D-07 EMin= 9.18195544D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078535 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08079 0.00002 0.00000 0.00005 0.00005 2.08084 R2 2.08083 -0.00001 0.00000 -0.00003 -0.00003 2.08079 R3 2.84755 0.00000 0.00000 0.00000 0.00000 2.84755 R4 2.84755 0.00000 0.00000 0.00000 0.00000 2.84755 R5 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R6 2.54902 0.00001 0.00000 0.00002 0.00002 2.54904 R7 2.05099 0.00000 0.00000 0.00001 0.00001 2.05099 R8 2.77775 0.00000 0.00000 0.00000 0.00000 2.77775 R9 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R10 2.54902 0.00001 0.00000 0.00002 0.00002 2.54904 R11 2.05099 0.00000 0.00000 0.00001 0.00001 2.05099 A1 1.84635 0.00000 0.00000 -0.00003 -0.00003 1.84631 A2 1.95460 0.00002 0.00000 0.00036 0.00036 1.95496 A3 1.95460 0.00002 0.00000 0.00037 0.00037 1.95497 A4 1.95494 -0.00002 0.00000 -0.00034 -0.00034 1.95460 A5 1.95494 -0.00002 0.00000 -0.00035 -0.00035 1.95459 A6 1.80172 0.00000 0.00000 0.00000 0.00000 1.80172 A7 2.16315 0.00000 0.00000 0.00001 0.00001 2.16317 A8 1.90359 0.00000 0.00000 0.00001 0.00001 1.90359 A9 2.21645 0.00000 0.00000 -0.00002 -0.00002 2.21643 A10 2.20500 0.00000 0.00000 -0.00001 -0.00001 2.20499 A11 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A12 2.17024 0.00000 0.00000 0.00001 0.00001 2.17025 A13 2.16315 0.00000 0.00000 0.00001 0.00001 2.16317 A14 1.90359 0.00000 0.00000 0.00001 0.00001 1.90359 A15 2.21645 0.00000 0.00000 -0.00002 -0.00002 2.21643 A16 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A17 2.17024 0.00000 0.00000 0.00001 0.00001 2.17025 A18 2.20500 0.00000 0.00000 -0.00001 -0.00001 2.20499 D1 -1.03537 0.00001 0.00000 -0.00045 -0.00045 -1.03582 D2 2.10676 0.00000 0.00000 -0.00166 -0.00166 2.10511 D3 1.03577 0.00001 0.00000 -0.00047 -0.00047 1.03529 D4 -2.10528 -0.00001 0.00000 -0.00168 -0.00168 -2.10697 D5 -3.14111 -0.00003 0.00000 -0.00107 -0.00107 3.14101 D6 0.00103 -0.00004 0.00000 -0.00228 -0.00228 -0.00125 D7 1.03537 -0.00001 0.00000 0.00044 0.00044 1.03582 D8 -2.10681 0.00001 0.00000 0.00175 0.00175 -2.10506 D9 -1.03576 -0.00001 0.00000 0.00047 0.00047 -1.03529 D10 2.10524 0.00001 0.00000 0.00178 0.00178 2.10702 D11 3.14111 0.00003 0.00000 0.00106 0.00106 -3.14101 D12 -0.00107 0.00004 0.00000 0.00237 0.00237 0.00130 D13 3.14116 0.00002 0.00000 0.00097 0.00097 -3.14106 D14 -0.00064 0.00003 0.00000 0.00142 0.00142 0.00077 D15 0.00013 0.00000 0.00000 -0.00029 -0.00029 -0.00015 D16 3.14152 0.00001 0.00000 0.00016 0.00016 -3.14151 D17 -0.00007 0.00000 0.00000 0.00015 0.00015 0.00008 D18 -3.14138 -0.00001 0.00000 -0.00046 -0.00046 3.14135 D19 3.14132 0.00001 0.00000 0.00058 0.00058 -3.14128 D20 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D21 0.00074 -0.00003 0.00000 -0.00164 -0.00164 -0.00090 D22 -3.14114 -0.00002 0.00000 -0.00102 -0.00102 3.14103 D23 -3.14146 -0.00001 0.00000 -0.00028 -0.00028 3.14144 D24 -0.00016 0.00000 0.00000 0.00034 0.00034 0.00018 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-2.282173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -1.217368 0.000233 2 1 0 -0.000045 -1.881305 0.878689 3 1 0 -0.000059 -1.882056 -0.877623 4 6 0 -1.181172 -0.281671 -0.000488 5 1 0 -2.214051 -0.610776 -0.000743 6 6 0 -0.734933 0.991272 0.000098 7 1 0 -1.347252 1.887388 0.000271 8 6 0 1.181156 -0.281736 -0.000514 9 1 0 2.214017 -0.610899 -0.000788 10 6 0 0.734988 0.991231 0.000145 11 1 0 1.347356 1.887314 0.000345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101135 0.000000 3 H 1.101109 1.756312 0.000000 4 C 1.506857 2.174130 2.173851 0.000000 5 H 2.295610 2.699901 2.699413 1.084043 0.000000 6 C 2.327695 3.092519 3.092967 1.348893 2.180447 7 H 3.384451 4.097515 4.098090 2.175408 2.644271 8 C 1.506857 2.174133 2.173847 2.362328 3.411114 9 H 2.295610 2.699904 2.699409 3.411114 4.428068 10 C 2.327695 3.092503 3.092984 2.300424 3.356078 11 H 3.384451 4.097495 4.098110 3.331358 4.350181 6 7 8 9 10 6 C 0.000000 7 H 1.085338 0.000000 8 C 2.300424 3.331359 0.000000 9 H 3.356078 4.350181 1.084043 0.000000 10 C 1.469922 2.266897 1.348893 2.180447 0.000000 11 H 2.266897 2.694607 2.175408 2.644271 1.085338 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -0.000036 -1.217369 -0.000316 2 1 0 -0.000062 -1.881305 -0.878772 3 1 0 -0.000049 -1.882057 0.877539 4 6 0 1.181156 -0.281739 0.000404 5 1 0 2.214016 -0.610903 0.000660 6 6 0 0.734990 0.991229 -0.000181 7 1 0 1.347359 1.887311 -0.000355 8 6 0 -1.181173 -0.281670 0.000430 9 1 0 -2.214052 -0.610774 0.000704 10 6 0 -0.734932 0.991272 -0.000229 11 1 0 -1.347248 1.887390 -0.000429 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4410319 8.2120092 4.2718537 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 87 symmetry adapted basis functions of A symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4064697119 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 87 RedAO= T EigKep= 1.67D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\Minimise reactants\MINIMISE CYCLOPENTADIENE AT THE B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000001 0.000060 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=8280306. 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) = -194.101062532 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0101 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 0.000000041 0.000005406 -0.000161131 2 1 0.000000870 0.000024618 -0.000002708 3 1 -0.000000903 -0.000026235 -0.000002178 4 6 0.000000422 -0.000002896 0.000107081 5 1 -0.000000414 0.000001148 0.000006937 6 6 0.000001717 0.000000593 -0.000018914 7 1 -0.000000547 -0.000000796 -0.000009348 8 6 -0.000000461 -0.000002910 0.000115711 9 1 0.000000405 0.000001156 0.000008353 10 6 -0.000001692 0.000000717 -0.000033885 11 1 0.000000561 -0.000000799 -0.000009918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161131 RMS 0.000040450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053383 RMS 0.000017212 Search for a local minimum. Step number 2 out of a maximum of 63 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 DE= 4.42D-08 DEPred=-2.28D-07 R=-1.94D-01 Trust test=-1.94D-01 RLast= 5.81D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01189 0.01324 0.01823 0.01903 0.01912 Eigenvalues --- 0.02283 0.07065 0.07449 0.08622 0.09792 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.21893 Eigenvalues --- 0.22000 0.30203 0.30870 0.33557 0.33680 Eigenvalues --- 0.34794 0.35357 0.35357 0.35510 0.35510 Eigenvalues --- 0.50390 0.54639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.41696190D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.45584 0.54416 Iteration 1 RMS(Cart)= 0.00042957 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08084 -0.00002 -0.00003 0.00000 -0.00002 2.08082 R2 2.08079 0.00002 0.00002 0.00000 0.00002 2.08082 R3 2.84755 0.00000 0.00000 0.00000 0.00000 2.84754 R4 2.84755 0.00000 0.00000 0.00000 0.00000 2.84754 R5 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R6 2.54904 0.00000 -0.00001 0.00001 0.00000 2.54904 R7 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R8 2.77775 0.00000 0.00000 0.00000 0.00000 2.77775 R9 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R10 2.54904 0.00000 -0.00001 0.00001 0.00000 2.54904 R11 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 A1 1.84631 0.00000 0.00002 -0.00002 0.00000 1.84631 A2 1.95496 -0.00003 -0.00020 0.00001 -0.00019 1.95477 A3 1.95497 -0.00003 -0.00020 0.00001 -0.00019 1.95477 A4 1.95460 0.00003 0.00019 0.00000 0.00019 1.95478 A5 1.95459 0.00003 0.00019 0.00000 0.00019 1.95478 A6 1.80172 0.00000 0.00000 0.00000 0.00000 1.80172 A7 2.16317 0.00000 -0.00001 0.00001 0.00000 2.16317 A8 1.90359 0.00000 0.00000 0.00000 0.00000 1.90359 A9 2.21643 0.00000 0.00001 -0.00001 0.00000 2.21642 A10 2.20499 0.00000 0.00000 -0.00001 0.00000 2.20499 A11 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A12 2.17025 0.00000 -0.00001 0.00001 0.00000 2.17026 A13 2.16317 0.00000 -0.00001 0.00001 0.00000 2.16317 A14 1.90359 0.00000 0.00000 0.00000 0.00000 1.90359 A15 2.21643 0.00000 0.00001 -0.00001 0.00000 2.21642 A16 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A17 2.17025 0.00000 -0.00001 0.00001 0.00000 2.17026 A18 2.20499 0.00000 0.00000 -0.00001 0.00000 2.20499 D1 -1.03582 -0.00001 0.00024 0.00001 0.00026 -1.03556 D2 2.10511 0.00001 0.00090 0.00002 0.00092 2.10603 D3 1.03529 -0.00002 0.00026 -0.00001 0.00025 1.03554 D4 -2.10697 0.00001 0.00092 0.00000 0.00091 -2.10605 D5 3.14101 0.00003 0.00058 0.00000 0.00058 3.14159 D6 -0.00125 0.00005 0.00124 0.00000 0.00124 0.00000 D7 1.03582 0.00001 -0.00024 -0.00001 -0.00026 1.03556 D8 -2.10506 -0.00001 -0.00095 -0.00002 -0.00097 -2.10603 D9 -1.03529 0.00001 -0.00026 0.00001 -0.00025 -1.03554 D10 2.10702 -0.00001 -0.00097 0.00000 -0.00097 2.10605 D11 -3.14101 -0.00003 -0.00058 0.00000 -0.00058 -3.14159 D12 0.00130 -0.00005 -0.00129 0.00000 -0.00129 0.00000 D13 -3.14106 -0.00002 -0.00053 -0.00001 -0.00053 -3.14159 D14 0.00077 -0.00003 -0.00077 0.00000 -0.00077 0.00000 D15 -0.00015 0.00000 0.00016 0.00000 0.00015 0.00000 D16 -3.14151 -0.00001 -0.00009 0.00000 -0.00008 -3.14159 D17 0.00008 0.00000 -0.00008 0.00000 -0.00008 0.00000 D18 3.14135 0.00001 0.00025 0.00000 0.00025 -3.14159 D19 -3.14128 -0.00001 -0.00032 0.00000 -0.00031 3.14159 D20 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D21 -0.00090 0.00004 0.00089 0.00000 0.00090 0.00000 D22 3.14103 0.00002 0.00055 0.00001 0.00056 3.14159 D23 3.14144 0.00001 0.00015 0.00000 0.00015 3.14159 D24 0.00018 0.00000 -0.00018 0.00000 -0.00018 0.00000 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001432 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-1.484468D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1011 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5069 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5069 -DE/DX = 0.0 ! ! R5 R(4,5) 1.084 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3489 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R8 R(6,10) 1.4699 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.3489 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.786 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.011 -DE/DX = 0.0 ! ! A3 A(2,1,8) 112.0113 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.9901 -DE/DX = 0.0 ! ! A5 A(3,1,8) 111.9898 -DE/DX = 0.0 ! ! A6 A(4,1,8) 103.2307 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.9403 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0678 -DE/DX = 0.0 ! ! A9 A(5,4,6) 126.9919 -DE/DX = 0.0 ! ! A10 A(4,6,7) 126.3367 -DE/DX = 0.0 ! ! A11 A(4,6,10) 109.3169 -DE/DX = 0.0 ! ! A12 A(7,6,10) 124.3465 -DE/DX = 0.0 ! ! A13 A(1,8,9) 123.9403 -DE/DX = 0.0 ! ! A14 A(1,8,10) 109.0678 -DE/DX = 0.0 ! ! A15 A(9,8,10) 126.9919 -DE/DX = 0.0 ! ! A16 A(6,10,8) 109.3169 -DE/DX = 0.0 ! ! A17 A(6,10,11) 124.3464 -DE/DX = 0.0 ! ! A18 A(8,10,11) 126.3367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.3482 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 120.6139 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 59.3178 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -120.7202 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) 179.9666 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) -0.0714 -DE/DX = 0.0001 ! ! D7 D(2,1,8,9) 59.3481 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -120.6108 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -59.3178 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) 120.7233 -DE/DX = 0.0 ! ! D11 D(4,1,8,9) -179.9668 -DE/DX = 0.0 ! ! D12 D(4,1,8,10) 0.0742 -DE/DX = -0.0001 ! ! D13 D(1,4,6,7) -179.9694 -DE/DX = 0.0 ! ! D14 D(1,4,6,10) 0.0443 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0088 -DE/DX = 0.0 ! ! D16 D(5,4,6,10) -179.9951 -DE/DX = 0.0 ! ! D17 D(4,6,10,8) 0.0046 -DE/DX = 0.0 ! ! D18 D(4,6,10,11) -180.0142 -DE/DX = 0.0 ! ! D19 D(7,6,10,8) 180.018 -DE/DX = 0.0 ! ! D20 D(7,6,10,11) -0.0008 -DE/DX = 0.0 ! ! D21 D(1,8,10,6) -0.0515 -DE/DX = 0.0 ! ! D22 D(1,8,10,11) 179.9678 -DE/DX = 0.0 ! ! D23 D(9,8,10,6) 179.9912 -DE/DX = 0.0 ! ! D24 D(9,8,10,11) 0.0104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -1.217368 0.000233 2 1 0 -0.000045 -1.881305 0.878689 3 1 0 -0.000059 -1.882056 -0.877623 4 6 0 -1.181172 -0.281671 -0.000488 5 1 0 -2.214051 -0.610776 -0.000743 6 6 0 -0.734933 0.991272 0.000098 7 1 0 -1.347252 1.887388 0.000271 8 6 0 1.181156 -0.281736 -0.000514 9 1 0 2.214017 -0.610899 -0.000788 10 6 0 0.734988 0.991231 0.000145 11 1 0 1.347356 1.887314 0.000345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101135 0.000000 3 H 1.101109 1.756312 0.000000 4 C 1.506857 2.174130 2.173851 0.000000 5 H 2.295610 2.699901 2.699413 1.084043 0.000000 6 C 2.327695 3.092519 3.092967 1.348893 2.180447 7 H 3.384451 4.097515 4.098090 2.175408 2.644271 8 C 1.506857 2.174133 2.173847 2.362328 3.411114 9 H 2.295610 2.699904 2.699409 3.411114 4.428068 10 C 2.327695 3.092503 3.092984 2.300424 3.356078 11 H 3.384451 4.097495 4.098110 3.331358 4.350181 6 7 8 9 10 6 C 0.000000 7 H 1.085338 0.000000 8 C 2.300424 3.331359 0.000000 9 H 3.356078 4.350181 1.084043 0.000000 10 C 1.469922 2.266897 1.348893 2.180447 0.000000 11 H 2.266897 2.694607 2.175408 2.644271 1.085338 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -0.000036 -1.217369 -0.000316 2 1 0 -0.000062 -1.881305 -0.878772 3 1 0 -0.000049 -1.882057 0.877539 4 6 0 1.181156 -0.281739 0.000404 5 1 0 2.214016 -0.610903 0.000660 6 6 0 0.734990 0.991229 -0.000181 7 1 0 1.347359 1.887311 -0.000355 8 6 0 -1.181173 -0.281670 0.000430 9 1 0 -2.214052 -0.610774 0.000704 10 6 0 -0.734932 0.991272 -0.000229 11 1 0 -1.347248 1.887390 -0.000429 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4410319 8.2120092 4.2718537 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18843 -10.17949 -10.17921 -10.17810 -10.17807 Alpha occ. eigenvalues -- -0.84718 -0.69733 -0.69688 -0.54592 -0.52423 Alpha occ. eigenvalues -- -0.50738 -0.42980 -0.39276 -0.36823 -0.35359 Alpha occ. eigenvalues -- -0.35211 -0.29352 -0.21152 Alpha virt. eigenvalues -- -0.00986 0.08991 0.11350 0.14480 0.16820 Alpha virt. eigenvalues -- 0.17353 0.17514 0.17837 0.20658 0.24026 Alpha virt. eigenvalues -- 0.33982 0.35414 0.44489 0.54967 0.55251 Alpha virt. eigenvalues -- 0.58408 0.58474 0.60194 0.61025 0.62232 Alpha virt. eigenvalues -- 0.65283 0.66570 0.68645 0.73595 0.74138 Alpha virt. eigenvalues -- 0.81036 0.85195 0.85737 0.86057 0.88081 Alpha virt. eigenvalues -- 0.92313 0.92412 0.93772 1.04030 1.14474 Alpha virt. eigenvalues -- 1.17148 1.27323 1.38827 1.40063 1.45493 Alpha virt. eigenvalues -- 1.46451 1.47632 1.54114 1.69388 1.83780 Alpha virt. eigenvalues -- 1.86888 1.94082 1.98950 2.02631 2.04319 Alpha virt. eigenvalues -- 2.09978 2.15995 2.24291 2.28312 2.29664 Alpha virt. eigenvalues -- 2.38423 2.49199 2.50305 2.59034 2.63640 Alpha virt. eigenvalues -- 2.70564 2.80372 2.94330 2.99661 4.09552 Alpha virt. eigenvalues -- 4.15771 4.17705 4.46578 4.49014 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18843 -10.17949 -10.17921 -10.17810 -10.17807 1 1 C 1S 0.99287 -0.00552 0.00000 -0.01670 0.00000 2 2S 0.05038 -0.00048 0.00000 -0.00116 0.00000 3 2PX 0.00000 0.00000 0.00018 0.00000 0.00011 4 2PY 0.00001 -0.00009 0.00000 -0.00025 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02092 0.00110 0.00000 0.00736 0.00000 7 3PX 0.00000 0.00000 -0.00044 0.00000 -0.00163 8 3PY -0.00213 0.00050 0.00000 0.00323 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00906 -0.00007 0.00000 -0.00036 0.00000 11 4YY -0.00901 0.00005 0.00000 -0.00020 0.00000 12 4ZZ -0.00886 0.00001 0.00000 0.00005 0.00000 13 4XY 0.00000 0.00000 0.00007 0.00000 0.00023 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00005 -0.00008 0.00000 -0.00026 0.00000 17 2S 0.00275 0.00019 0.00000 0.00054 0.00000 18 3 H 1S 0.00006 -0.00008 0.00000 -0.00026 0.00000 19 2S 0.00276 0.00020 0.00000 0.00054 0.00000 20 4 C 1S 0.01217 0.20562 -0.26148 0.67115 -0.65148 21 2S 0.00032 0.00981 -0.01275 0.03363 -0.03265 22 2PX 0.00012 0.00006 -0.00005 -0.00020 0.00026 23 2PY 0.00005 -0.00022 0.00016 0.00010 0.00001 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00549 0.00020 -0.00102 -0.01308 0.01233 26 3PX -0.00258 -0.00033 0.00087 0.00302 -0.00261 27 3PY -0.00143 0.00115 -0.00138 -0.00115 0.00164 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00042 -0.00203 0.00266 -0.00615 0.00602 30 4YY -0.00036 -0.00207 0.00269 -0.00615 0.00596 31 4ZZ -0.00029 -0.00209 0.00259 -0.00639 0.00622 32 4XY -0.00015 -0.00004 0.00001 -0.00014 0.00012 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00009 -0.00013 0.00013 -0.00034 0.00033 36 2S 0.00025 0.00052 -0.00059 0.00072 -0.00066 37 6 C 1S 0.00025 0.67101 -0.65147 -0.20596 0.26183 38 2S -0.00016 0.03315 -0.03263 -0.01068 0.01348 39 2PX -0.00006 0.00003 0.00032 0.00003 -0.00005 40 2PY 0.00007 0.00001 0.00005 0.00022 -0.00031 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00024 -0.00618 0.01301 0.00628 -0.01092 43 3PX 0.00032 -0.00031 -0.00283 0.00010 0.00142 44 3PY 0.00018 0.00072 -0.00203 -0.00248 0.00335 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00003 -0.00670 0.00588 0.00191 -0.00211 47 4YY 0.00007 -0.00637 0.00592 0.00174 -0.00211 48 4ZZ -0.00007 -0.00661 0.00619 0.00190 -0.00238 49 4XY 0.00001 0.00004 -0.00001 0.00004 0.00001 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S -0.00006 -0.00037 0.00031 0.00010 -0.00013 53 2S 0.00001 0.00113 -0.00062 0.00004 -0.00002 54 8 C 1S 0.01217 0.20561 0.26148 0.67111 0.65151 55 2S 0.00032 0.00981 0.01275 0.03363 0.03266 56 2PX -0.00012 -0.00006 -0.00005 0.00020 0.00026 57 2PY 0.00005 -0.00022 -0.00016 0.00010 -0.00001 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00549 0.00020 0.00102 -0.01308 -0.01233 60 3PX 0.00258 0.00033 0.00087 -0.00302 -0.00261 61 3PY -0.00143 0.00115 0.00138 -0.00115 -0.00164 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX -0.00042 -0.00203 -0.00266 -0.00615 -0.00602 64 4YY -0.00036 -0.00207 -0.00269 -0.00615 -0.00596 65 4ZZ -0.00029 -0.00209 -0.00259 -0.00639 -0.00622 66 4XY 0.00015 0.00004 0.00001 0.00014 0.00012 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S -0.00009 -0.00013 -0.00013 -0.00034 -0.00033 70 2S 0.00025 0.00052 0.00059 0.00072 0.00066 71 10 C 1S 0.00025 0.67100 0.65148 -0.20595 -0.26185 72 2S -0.00016 0.03315 0.03263 -0.01068 -0.01348 73 2PX 0.00006 -0.00003 0.00032 -0.00003 -0.00005 74 2PY 0.00007 0.00001 -0.00005 0.00022 0.00031 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00024 -0.00618 -0.01301 0.00628 0.01092 77 3PX -0.00032 0.00031 -0.00283 -0.00010 0.00142 78 3PY 0.00018 0.00072 0.00203 -0.00248 -0.00335 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00003 -0.00670 -0.00589 0.00191 0.00211 81 4YY 0.00007 -0.00637 -0.00592 0.00174 0.00211 82 4ZZ -0.00007 -0.00661 -0.00619 0.00190 0.00238 83 4XY -0.00001 -0.00004 -0.00001 -0.00004 0.00001 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00006 -0.00037 -0.00031 0.00010 0.00013 87 2S 0.00001 0.00113 0.00062 0.00004 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.84718 -0.69733 -0.69688 -0.54592 -0.52423 1 1 C 1S -0.09984 0.00000 -0.14827 0.07829 0.00000 2 2S 0.18625 0.00000 0.29260 -0.16279 0.00000 3 2PX 0.00000 -0.10992 0.00000 0.00000 -0.18326 4 2PY 0.06654 0.00000 -0.03229 0.14334 0.00001 5 2PZ 0.00004 0.00000 0.00003 0.00012 0.00001 6 3S 0.14857 0.00000 0.26415 -0.14514 0.00000 7 3PX 0.00000 -0.02239 0.00000 0.00000 -0.07243 8 3PY 0.01105 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0.00000 0.00021 -0.01402 0.32867 56 2PX 0.00000 0.00000 0.00024 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00034 0.00000 0.00000 58 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 0.00013 0.00202 -0.03043 0.21223 60 3PX 0.00000 -0.00002 0.00027 0.00000 0.00000 61 3PY 0.00000 0.00016 0.00195 0.00000 0.00000 62 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00000 0.00000 -0.00002 -0.00164 0.00247 64 4YY 0.00000 0.00000 0.00000 -0.00132 -0.00301 65 4ZZ 0.00000 0.00000 0.00000 -0.00090 -0.01122 66 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 -0.00211 0.03273 70 2S 0.00000 0.00000 -0.00015 -0.00143 0.01391 71 10 C 1S 0.00000 0.00000 0.00014 0.00000 -0.00073 72 2S 0.00000 -0.00011 -0.00216 -0.00075 0.01358 73 2PX 0.00000 -0.00041 -0.00753 -0.00042 0.00634 74 2PY 0.00000 -0.00008 -0.00180 -0.00313 0.04157 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 -0.00340 -0.01491 -0.00012 0.00951 77 3PX 0.00000 -0.00367 -0.01391 -0.00032 0.00290 78 3PY 0.00000 0.00015 0.00016 -0.00103 0.01692 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 -0.00039 0.00002 -0.00079 81 4YY 0.00000 0.00000 0.00026 -0.00023 0.00279 82 4ZZ 0.00000 0.00000 0.00006 0.00000 -0.00041 83 4XY 0.00000 0.00003 0.00021 -0.00010 0.00092 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 -0.00025 0.00000 -0.00018 87 2S 0.00000 -0.00025 -0.00146 0.00023 -0.00312 56 57 58 59 60 56 2PX 0.40991 57 2PY 0.00000 0.41410 58 2PZ 0.00000 0.00000 0.34214 59 3S 0.00000 0.00000 0.00000 0.24764 60 3PX 0.06179 0.00000 0.00000 0.00000 0.03733 61 3PY 0.00000 0.08506 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.14209 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00320 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.00241 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00741 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.08852 0.00926 0.00000 0.04494 0.03562 70 2S 0.05792 0.00515 0.00000 0.03368 0.03144 71 10 C 1S -0.00034 -0.00318 0.00000 -0.00076 -0.00029 72 2S 0.00423 0.04422 0.00000 0.01806 0.00438 73 2PX -0.00040 0.01790 0.00000 0.00075 0.00791 74 2PY 0.01229 0.07847 0.00000 0.03484 0.00298 75 2PZ 0.00000 0.00000 0.03475 0.00000 0.00000 76 3S 0.00528 0.01817 0.00000 0.00016 0.00456 77 3PX 0.00317 0.01016 0.00000 0.00036 0.00803 78 3PY 0.00373 0.00602 0.00000 0.00843 0.00012 79 3PZ 0.00000 0.00000 0.05072 0.00000 0.00000 80 4XX 0.00006 -0.00150 0.00000 -0.00131 -0.00018 81 4YY 0.00192 0.00005 0.00000 0.00155 0.00010 82 4ZZ -0.00014 -0.00078 0.00000 -0.00066 -0.00013 83 4XY 0.00064 0.00156 0.00000 0.00057 0.00013 84 4XZ 0.00000 0.00000 0.00036 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00227 0.00000 0.00000 86 11 H 1S 0.00000 -0.00065 0.00000 -0.00400 0.00018 87 2S -0.00014 -0.01044 0.00000 -0.01700 0.00044 61 62 63 64 65 61 3PY 0.05881 62 3PZ 0.00000 0.18555 63 4XX 0.00000 0.00000 0.00164 64 4YY 0.00000 0.00000 -0.00024 0.00095 65 4ZZ 0.00000 0.00000 -0.00006 0.00012 0.00091 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00435 0.00000 0.00559 -0.00115 -0.00075 70 2S 0.00291 0.00000 0.00498 -0.00231 -0.00090 71 10 C 1S -0.00178 0.00000 0.00002 -0.00025 0.00000 72 2S 0.02237 0.00000 -0.00078 0.00290 -0.00043 73 2PX 0.00637 0.00000 0.00005 0.00110 -0.00005 74 2PY 0.01183 0.00000 -0.00120 0.00031 -0.00089 75 2PZ 0.00000 0.05181 0.00000 0.00000 0.00000 76 3S 0.00319 0.00000 -0.00208 0.00316 -0.00052 77 3PX 0.00643 0.00000 -0.00029 0.00042 -0.00004 78 3PY -0.00020 0.00000 -0.00089 -0.00006 -0.00044 79 3PZ 0.00000 0.08703 0.00000 0.00000 0.00000 80 4XX -0.00110 0.00000 0.00004 -0.00007 0.00001 81 4YY -0.00022 0.00000 -0.00008 0.00007 -0.00005 82 4ZZ -0.00050 0.00000 0.00001 -0.00005 0.00002 83 4XY 0.00011 0.00000 0.00000 -0.00008 -0.00002 84 4XZ 0.00000 0.00029 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00144 0.00000 0.00000 0.00000 86 11 H 1S -0.00382 0.00000 0.00000 0.00007 0.00000 87 2S -0.01524 0.00000 -0.00006 0.00027 0.00011 66 67 68 69 70 66 4XY 0.00138 67 4XZ 0.00000 0.00021 68 4YZ 0.00000 0.00000 0.00071 69 9 H 1S 0.00150 0.00000 0.00000 0.21439 70 2S 0.00034 0.00000 0.00000 0.11094 0.15311 71 10 C 1S -0.00009 0.00000 0.00000 0.00000 0.00019 72 2S 0.00091 0.00000 0.00000 -0.00018 -0.00274 73 2PX 0.00074 0.00000 0.00000 -0.00028 -0.00511 74 2PY 0.00195 0.00000 0.00000 -0.00035 -0.00424 75 2PZ 0.00000 0.00027 0.00240 0.00000 0.00000 76 3S 0.00013 0.00000 0.00000 -0.00306 -0.01073 77 3PX 0.00015 0.00000 0.00000 -0.00077 -0.00430 78 3PY 0.00004 0.00000 0.00000 -0.00196 -0.00652 79 3PZ 0.00000 0.00014 0.00148 0.00000 0.00000 80 4XX -0.00001 0.00000 0.00000 0.00004 0.00074 81 4YY -0.00018 0.00000 0.00000 -0.00003 -0.00064 82 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00009 83 4XY -0.00009 0.00000 0.00000 0.00007 0.00023 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00002 0.00012 0.00000 0.00000 86 11 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00054 87 2S 0.00007 0.00000 0.00000 -0.00045 -0.00330 71 72 73 74 75 71 10 C 1S 2.05303 72 2S -0.01422 0.33236 73 2PX 0.00000 0.00000 0.40492 74 2PY 0.00000 0.00000 0.00000 0.42833 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.33297 76 3S -0.02937 0.20236 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.07655 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.05992 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.12936 80 4XX -0.00140 -0.00196 0.00000 0.00000 0.00000 81 4YY -0.00155 0.00112 0.00000 0.00000 0.00000 82 4ZZ -0.00091 -0.01123 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00207 0.03199 0.03116 0.06758 0.00000 87 2S -0.00119 0.01086 0.02057 0.04458 0.00000 76 77 78 79 80 76 3S 0.23419 77 3PX 0.00000 0.05100 78 3PY 0.00000 0.00000 0.04053 79 3PZ 0.00000 0.00000 0.00000 0.15595 80 4XX -0.00055 0.00000 0.00000 0.00000 0.00130 81 4YY 0.00166 0.00000 0.00000 0.00000 -0.00023 82 4ZZ -0.00707 0.00000 0.00000 0.00000 0.00008 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.04650 0.01184 0.02523 0.00000 -0.00049 87 2S 0.03813 0.01033 0.01891 0.00000 -0.00064 81 82 83 84 85 81 4YY 0.00130 82 4ZZ -0.00002 0.00091 83 4XY 0.00000 0.00000 0.00151 84 4XZ 0.00000 0.00000 0.00000 0.00055 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 86 11 H 1S 0.00284 -0.00076 0.00384 0.00000 0.00000 87 2S 0.00321 -0.00088 0.00086 0.00000 0.00000 86 87 86 11 H 1S 0.21592 87 2S 0.11373 0.16244 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.68546 3 2PX 0.69088 4 2PY 0.72632 5 2PZ 0.70831 6 3S 0.59297 7 3PX 0.26877 8 3PY 0.31368 9 3PZ 0.33881 10 4XX -0.00601 11 4YY 0.00121 12 4ZZ 0.00503 13 4XY 0.01023 14 4XZ 0.00596 15 4YZ 0.01225 16 2 H 1S 0.51841 17 2S 0.31416 18 3 H 1S 0.51845 19 2S 0.31423 20 4 C 1S 1.99185 21 2S 0.70808 22 2PX 0.73193 23 2PY 0.74743 24 2PZ 0.57469 25 3S 0.53321 26 3PX 0.19974 27 3PY 0.20131 28 3PZ 0.43574 29 4XX 0.01486 30 4YY -0.00160 31 4ZZ -0.02413 32 4XY 0.01276 33 4XZ 0.00185 34 4YZ 0.00608 35 5 H 1S 0.52944 36 2S 0.34170 37 6 C 1S 1.99185 38 2S 0.71297 39 2PX 0.72598 40 2PY 0.76786 41 2PZ 0.56875 42 3S 0.51161 43 3PX 0.20688 44 3PY 0.18563 45 3PZ 0.43214 46 4XX 0.00273 47 4YY 0.01068 48 4ZZ -0.02411 49 4XY 0.01299 50 4XZ 0.00452 51 4YZ 0.00430 52 7 H 1S 0.53141 53 2S 0.34329 54 8 C 1S 1.99185 55 2S 0.70808 56 2PX 0.73193 57 2PY 0.74743 58 2PZ 0.57469 59 3S 0.53321 60 3PX 0.19974 61 3PY 0.20131 62 3PZ 0.43574 63 4XX 0.01487 64 4YY -0.00161 65 4ZZ -0.02413 66 4XY 0.01276 67 4XZ 0.00185 68 4YZ 0.00608 69 9 H 1S 0.52944 70 2S 0.34170 71 10 C 1S 1.99185 72 2S 0.71297 73 2PX 0.72598 74 2PY 0.76786 75 2PZ 0.56875 76 3S 0.51161 77 3PX 0.20688 78 3PY 0.18563 79 3PZ 0.43214 80 4XX 0.00273 81 4YY 0.01068 82 4ZZ -0.02411 83 4XY 0.01299 84 4XZ 0.00453 85 4YZ 0.00430 86 11 H 1S 0.53141 87 2S 0.34329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106398 0.348802 0.348783 0.382579 -0.049719 -0.070506 2 H 0.348802 0.567530 -0.034506 -0.025392 0.000412 0.000529 3 H 0.348783 -0.034506 0.567752 -0.025458 0.000407 0.000556 4 C 0.382579 -0.025392 -0.025458 4.951524 0.364196 0.660635 5 H -0.049719 0.000412 0.000407 0.364196 0.589383 -0.039570 6 C -0.070506 0.000529 0.000556 0.660635 -0.039570 4.844465 7 H 0.008624 -0.000179 -0.000179 -0.053274 -0.004295 0.362384 8 C 0.382579 -0.025392 -0.025458 -0.097385 0.004613 -0.033507 9 H -0.049719 0.000412 0.000407 0.004613 -0.000091 0.005954 10 C -0.070506 0.000529 0.000556 -0.033507 0.005954 0.431183 11 H 0.008624 -0.000179 -0.000179 0.005256 -0.000154 -0.047337 7 8 9 10 11 1 C 0.008624 0.382579 -0.049719 -0.070506 0.008624 2 H -0.000179 -0.025392 0.000412 0.000529 -0.000179 3 H -0.000179 -0.025458 0.000407 0.000556 -0.000179 4 C -0.053274 -0.097385 0.004613 -0.033507 0.005256 5 H -0.004295 0.004613 -0.000091 0.005954 -0.000154 6 C 0.362384 -0.033507 0.005954 0.431183 -0.047337 7 H 0.605817 0.005256 -0.000154 -0.047337 -0.001966 8 C 0.005256 4.951524 0.364196 0.660635 -0.053274 9 H -0.000154 0.364196 0.589383 -0.039570 -0.004295 10 C -0.047337 0.660635 -0.039570 4.844465 0.362384 11 H -0.001966 -0.053274 -0.004295 0.362384 0.605817 Mulliken charges: 1 1 C -0.345940 2 H 0.167432 3 H 0.167319 4 C -0.133787 5 H 0.128864 6 C -0.114785 7 H 0.125303 8 C -0.133787 9 H 0.128864 10 C -0.114785 11 H 0.125303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011189 4 C -0.004923 6 C 0.010517 8 C -0.004923 10 C 0.010517 Electronic spatial extent (au): = 331.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4371 Z= -0.0009 Tot= 0.4371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2847 YY= -26.8849 ZZ= -32.0996 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8051 YY= 2.2048 ZZ= -3.0098 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7798 ZZZ= -0.0035 XYY= 0.0001 XXY= -0.2199 XXZ= 0.0032 XZZ= -0.0001 YZZ= -2.3371 YYZ= -0.0047 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2455 YYYY= -195.3948 ZZZZ= -39.9044 XXXY= 0.0000 XXXZ= -0.0003 YYYX= -0.0001 YYYZ= 0.0056 ZZZX= -0.0001 ZZZY= 0.0098 XXYY= -64.3732 XXZZ= -45.6386 YYZZ= -40.0526 XXYZ= -0.0016 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.564064697119D+02 E-N=-7.618678345520D+02 KE= 1.921690447531D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188427 15.883667 2 O -10.179489 15.873455 3 O -10.179208 15.879012 4 O -10.178098 15.884315 5 O -10.178068 15.885476 6 O -0.847175 1.452083 7 O -0.697326 1.616967 8 O -0.696880 1.467908 9 O -0.545916 1.359905 10 O -0.524232 1.322046 11 O -0.507376 0.975100 12 O -0.429797 0.919617 13 O -0.392760 1.320516 14 O -0.368225 1.390573 15 O -0.353591 1.330368 16 O -0.352110 1.317532 17 O -0.293518 1.038409 18 O -0.211520 1.167576 19 V -0.009863 1.269343 20 V 0.089907 1.420666 21 V 0.113500 0.941130 22 V 0.144799 1.008371 23 V 0.168202 0.991801 24 V 0.173529 1.152804 25 V 0.175142 1.199838 26 V 0.178370 0.965008 27 V 0.206585 1.565928 28 V 0.240256 1.344421 29 V 0.339819 1.347638 30 V 0.354144 1.445115 31 V 0.444890 1.702286 32 V 0.549669 2.019752 33 V 0.552510 1.649779 34 V 0.584080 2.130447 35 V 0.584745 1.676011 36 V 0.601937 2.024980 37 V 0.610250 2.547685 38 V 0.622324 2.606205 39 V 0.652829 2.262332 40 V 0.665698 2.103504 41 V 0.686454 2.266303 42 V 0.735945 1.859355 43 V 0.741384 2.368776 44 V 0.810358 2.317896 45 V 0.851955 2.811152 46 V 0.857369 2.514886 47 V 0.860570 2.785481 48 V 0.880810 2.750085 49 V 0.923127 2.635292 50 V 0.924122 2.376702 51 V 0.937716 2.585402 52 V 1.040298 2.229856 53 V 1.144740 2.345546 54 V 1.171484 2.167481 55 V 1.273228 2.295986 56 V 1.388272 2.503852 57 V 1.400632 2.547273 58 V 1.454929 2.409341 59 V 1.464508 2.604746 60 V 1.476315 2.538803 61 V 1.541142 2.739448 62 V 1.693882 2.963310 63 V 1.837804 3.213828 64 V 1.868876 3.379691 65 V 1.940815 3.129756 66 V 1.989499 3.449318 67 V 2.026309 3.381133 68 V 2.043191 3.566555 69 V 2.099783 3.295135 70 V 2.159950 3.625778 71 V 2.242907 3.579468 72 V 2.283118 3.505617 73 V 2.296635 3.505330 74 V 2.384225 3.718673 75 V 2.491986 4.069686 76 V 2.503048 3.741477 77 V 2.590335 4.230022 78 V 2.636401 4.313468 79 V 2.705639 4.701914 80 V 2.803724 4.245167 81 V 2.943301 4.757218 82 V 2.996611 4.597367 83 V 4.095524 10.160466 84 V 4.157705 10.145378 85 V 4.177045 10.198122 86 V 4.465781 10.183766 87 V 4.490138 10.337083 Total kinetic energy from orbitals= 1.921690447531D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C5H6|HP814|02-Nov- 2016|0||# opt freq rb3lyp/6-31g(d) geom=connectivity gfprint integral= grid=ultrafine pop=full||Optimisation of cyclo pentadiene to minimum a t the B3LYP||0,1|C,-0.000033765,-1.2173679442,0.000232558|H,-0.0000453 719,-1.8813046129,0.8786887626|H,-0.0000586385,-1.8820563224,-0.877622 7089|C,-1.1811720414,-0.2816708351,-0.0004879268|H,-2.2140509782,-0.61 07764204,-0.0007430437|C,-0.7349333916,0.9912716219,0.0000977433|H,-1. 3472515215,1.8873884762,0.0002709825|C,1.181156428,-0.2817363183,-0.00 05139609|H,2.2140171239,-0.6108991714,-0.00078787|C,0.7349882268,0.991 2307733,0.0001450983|H,1.3473559295,1.8873137535,0.0003453656||Version =EM64W-G09RevD.01|State=1-A|HF=-194.1010625|RMSD=3.938e-009|RMSF=4.045 e-005|Dipole=-0.0000048,-0.1719679,0.000342|Quadrupole=0.5985391,1.639 21,-2.2377491,0.0000278,-0.0000061,-0.0000863|PG=C01 [X(C5H6)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 11:36:48 2016. 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\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\Minimise reactants\MINIMISE CYCLOPENTADIENE AT THE B3LYP.chk" -------------------------------------------------------- Optimisation of cyclo pentadiene to minimum at the B3LYP -------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.000033765,-1.2173679442,0.000232558 H,0,-0.0000453719,-1.8813046129,0.8786887626 H,0,-0.0000586385,-1.8820563224,-0.8776227089 C,0,-1.1811720414,-0.2816708351,-0.0004879268 H,0,-2.2140509782,-0.6107764204,-0.0007430437 C,0,-0.7349333916,0.9912716219,0.0000977433 H,0,-1.3472515215,1.8873884762,0.0002709825 C,0,1.181156428,-0.2817363183,-0.0005139609 H,0,2.2140171239,-0.6108991714,-0.00078787 C,0,0.7349882268,0.9912307733,0.0001450983 H,0,1.3473559295,1.8873137535,0.0003453656 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1011 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5069 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5069 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.084 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3489 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(6,10) 1.4699 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.3489 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.786 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.011 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 112.0113 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.9901 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 111.9898 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 103.2307 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.9403 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.0678 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 126.9919 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 126.3367 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 109.3169 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 124.3465 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 123.9403 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 109.0678 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 126.9919 calculate D2E/DX2 analytically ! ! A16 A(6,10,8) 109.3169 calculate D2E/DX2 analytically ! ! A17 A(6,10,11) 124.3464 calculate D2E/DX2 analytically ! ! A18 A(8,10,11) 126.3367 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -59.3482 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 120.6139 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 59.3178 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -120.7202 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,5) 179.9666 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,6) -0.0714 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 59.3481 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -120.6108 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -59.3178 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) 120.7233 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,9) -179.9668 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,10) 0.0742 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -179.9694 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,10) 0.0443 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0088 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,10) -179.9951 calculate D2E/DX2 analytically ! ! D17 D(4,6,10,8) 0.0046 calculate D2E/DX2 analytically ! ! D18 D(4,6,10,11) 179.9858 calculate D2E/DX2 analytically ! ! D19 D(7,6,10,8) -179.982 calculate D2E/DX2 analytically ! ! D20 D(7,6,10,11) -0.0008 calculate D2E/DX2 analytically ! ! D21 D(1,8,10,6) -0.0515 calculate D2E/DX2 analytically ! ! D22 D(1,8,10,11) 179.9678 calculate D2E/DX2 analytically ! ! D23 D(9,8,10,6) 179.9912 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,11) 0.0104 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 -0.000034 -1.217368 0.000233 2 1 0 -0.000045 -1.881305 0.878689 3 1 0 -0.000059 -1.882056 -0.877623 4 6 0 -1.181172 -0.281671 -0.000488 5 1 0 -2.214051 -0.610776 -0.000743 6 6 0 -0.734933 0.991272 0.000098 7 1 0 -1.347252 1.887388 0.000271 8 6 0 1.181156 -0.281736 -0.000514 9 1 0 2.214017 -0.610899 -0.000788 10 6 0 0.734988 0.991231 0.000145 11 1 0 1.347356 1.887314 0.000345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101135 0.000000 3 H 1.101109 1.756312 0.000000 4 C 1.506857 2.174130 2.173851 0.000000 5 H 2.295610 2.699901 2.699413 1.084043 0.000000 6 C 2.327695 3.092519 3.092967 1.348893 2.180447 7 H 3.384451 4.097515 4.098090 2.175408 2.644271 8 C 1.506857 2.174133 2.173847 2.362328 3.411114 9 H 2.295610 2.699904 2.699409 3.411114 4.428068 10 C 2.327695 3.092503 3.092984 2.300424 3.356078 11 H 3.384451 4.097495 4.098110 3.331358 4.350181 6 7 8 9 10 6 C 0.000000 7 H 1.085338 0.000000 8 C 2.300424 3.331359 0.000000 9 H 3.356078 4.350181 1.084043 0.000000 10 C 1.469922 2.266897 1.348893 2.180447 0.000000 11 H 2.266897 2.694607 2.175408 2.644271 1.085338 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 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 -0.000036 -1.217369 -0.000316 2 1 0 -0.000062 -1.881305 -0.878772 3 1 0 -0.000049 -1.882057 0.877539 4 6 0 1.181156 -0.281739 0.000404 5 1 0 2.214016 -0.610903 0.000660 6 6 0 0.734990 0.991229 -0.000181 7 1 0 1.347359 1.887311 -0.000355 8 6 0 -1.181173 -0.281670 0.000430 9 1 0 -2.214052 -0.610774 0.000704 10 6 0 -0.734932 0.991272 -0.000229 11 1 0 -1.347248 1.887390 -0.000429 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4410319 8.2120092 4.2718537 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.000067397774 -2.300493565350 -0.000597338661 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 -0.000067397774 -2.300493565350 -0.000597338661 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 -0.000067397774 -2.300493565350 -0.000597338661 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.000067397774 -2.300493565350 -0.000597338661 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.000117000592 -3.555152037885 -1.660638985141 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.000117000592 -3.555152037885 -1.660638985141 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.000092011447 -3.556572564459 1.658308700055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.000092011447 -3.556572564459 1.658308700055 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.232061283826 -0.532409551692 0.000764180359 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 10 SP 3 bf 21 - 24 2.232061283826 -0.532409551692 0.000764180359 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 11 SP 1 bf 25 - 28 2.232061283826 -0.532409551692 0.000764180359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.232061283826 -0.532409551692 0.000764180359 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 4.183884139735 -1.154440264559 0.001246281306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 4.183884139735 -1.154440264559 0.001246281306 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 1.388929601914 1.873151151494 -0.000342575847 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 16 SP 3 bf 38 - 41 1.388929601914 1.873151151494 -0.000342575847 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 17 SP 1 bf 42 - 45 1.388929601914 1.873151151494 -0.000342575847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 1.388929601914 1.873151151494 -0.000342575847 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.546139724916 3.566500611443 -0.000669950470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.546139724916 3.566500611443 -0.000669950470 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.232092559071 -0.532278765252 0.000813377596 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 C8 Shell 22 SP 3 bf 55 - 58 -2.232092559071 -0.532278765252 0.000813377596 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 C8 Shell 23 SP 1 bf 59 - 62 -2.232092559071 -0.532278765252 0.000813377596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.232092559071 -0.532278765252 0.000813377596 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -4.183951870648 -1.154195122838 0.001330990846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -4.183951870648 -1.154195122838 0.001330990846 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -1.388819693728 1.873232337235 -0.000432063855 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -1.388819693728 1.873232337235 -0.000432063855 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -1.388819693728 1.873232337235 -0.000432063855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -1.388819693728 1.873232337235 -0.000432063855 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.545930392966 3.566649739688 -0.000810514149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.545930392966 3.566649739688 -0.000810514149 0.1612777588D+00 0.1000000000D+01 There are 87 symmetry adapted cartesian basis functions of A symmetry. There are 87 symmetry adapted basis functions of A symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4064697119 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 87 RedAO= T EigKep= 1.67D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\Minimise reactants\MINIMISE CYCLOPENTADIENE AT THE B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=8280306. 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) = -194.101062532 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 87 NOA= 18 NOB= 18 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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=8238956. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.45D-15 2.78D-09 XBig12= 6.35D+01 5.23D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.45D-15 2.78D-09 XBig12= 1.04D+01 9.13D-01. 33 vectors produced by pass 2 Test12= 3.45D-15 2.78D-09 XBig12= 6.42D-02 6.63D-02. 33 vectors produced by pass 3 Test12= 3.45D-15 2.78D-09 XBig12= 1.12D-04 2.33D-03. 33 vectors produced by pass 4 Test12= 3.45D-15 2.78D-09 XBig12= 8.53D-08 7.05D-05. 18 vectors produced by pass 5 Test12= 3.45D-15 2.78D-09 XBig12= 4.43D-11 1.46D-06. 3 vectors produced by pass 6 Test12= 3.45D-15 2.78D-09 XBig12= 2.45D-14 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 186 with 36 vectors. Isotropic polarizability for W= 0.000000 45.92 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18843 -10.17949 -10.17921 -10.17810 -10.17807 Alpha occ. eigenvalues -- -0.84718 -0.69733 -0.69688 -0.54592 -0.52423 Alpha occ. eigenvalues -- -0.50738 -0.42980 -0.39276 -0.36823 -0.35359 Alpha occ. eigenvalues -- -0.35211 -0.29352 -0.21152 Alpha virt. eigenvalues -- -0.00986 0.08991 0.11350 0.14480 0.16820 Alpha virt. eigenvalues -- 0.17353 0.17514 0.17837 0.20658 0.24026 Alpha virt. eigenvalues -- 0.33982 0.35414 0.44489 0.54967 0.55251 Alpha virt. eigenvalues -- 0.58408 0.58474 0.60194 0.61025 0.62232 Alpha virt. eigenvalues -- 0.65283 0.66570 0.68645 0.73595 0.74138 Alpha virt. eigenvalues -- 0.81036 0.85195 0.85737 0.86057 0.88081 Alpha virt. eigenvalues -- 0.92313 0.92412 0.93772 1.04030 1.14474 Alpha virt. eigenvalues -- 1.17148 1.27323 1.38827 1.40063 1.45493 Alpha virt. eigenvalues -- 1.46451 1.47632 1.54114 1.69388 1.83780 Alpha virt. eigenvalues -- 1.86888 1.94082 1.98950 2.02631 2.04319 Alpha virt. eigenvalues -- 2.09978 2.15995 2.24291 2.28312 2.29664 Alpha virt. eigenvalues -- 2.38423 2.49199 2.50305 2.59034 2.63640 Alpha virt. eigenvalues -- 2.70564 2.80372 2.94330 2.99661 4.09552 Alpha virt. eigenvalues -- 4.15771 4.17705 4.46578 4.49014 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18843 -10.17949 -10.17921 -10.17810 -10.17807 1 1 C 1S 0.99287 -0.00552 0.00000 -0.01670 0.00000 2 2S 0.05038 -0.00048 0.00000 -0.00116 0.00000 3 2PX 0.00000 0.00000 0.00018 0.00000 0.00011 4 2PY 0.00001 -0.00009 0.00000 -0.00025 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02092 0.00110 0.00000 0.00736 0.00000 7 3PX 0.00000 0.00000 -0.00044 0.00000 -0.00163 8 3PY -0.00213 0.00050 0.00000 0.00323 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00906 -0.00007 0.00000 -0.00036 0.00000 11 4YY -0.00901 0.00005 0.00000 -0.00020 0.00000 12 4ZZ -0.00886 0.00001 0.00000 0.00005 0.00000 13 4XY 0.00000 0.00000 0.00007 0.00000 0.00023 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 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87 2S -0.00119 0.01086 0.02057 0.04458 0.00000 76 77 78 79 80 76 3S 0.23419 77 3PX 0.00000 0.05100 78 3PY 0.00000 0.00000 0.04053 79 3PZ 0.00000 0.00000 0.00000 0.15595 80 4XX -0.00055 0.00000 0.00000 0.00000 0.00130 81 4YY 0.00166 0.00000 0.00000 0.00000 -0.00023 82 4ZZ -0.00707 0.00000 0.00000 0.00000 0.00008 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.04650 0.01184 0.02523 0.00000 -0.00049 87 2S 0.03813 0.01033 0.01891 0.00000 -0.00064 81 82 83 84 85 81 4YY 0.00130 82 4ZZ -0.00002 0.00091 83 4XY 0.00000 0.00000 0.00151 84 4XZ 0.00000 0.00000 0.00000 0.00055 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 86 11 H 1S 0.00284 -0.00076 0.00384 0.00000 0.00000 87 2S 0.00321 -0.00088 0.00086 0.00000 0.00000 86 87 86 11 H 1S 0.21592 87 2S 0.11373 0.16244 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.68546 3 2PX 0.69088 4 2PY 0.72632 5 2PZ 0.70831 6 3S 0.59297 7 3PX 0.26877 8 3PY 0.31368 9 3PZ 0.33881 10 4XX -0.00601 11 4YY 0.00121 12 4ZZ 0.00503 13 4XY 0.01023 14 4XZ 0.00596 15 4YZ 0.01225 16 2 H 1S 0.51841 17 2S 0.31416 18 3 H 1S 0.51845 19 2S 0.31423 20 4 C 1S 1.99185 21 2S 0.70808 22 2PX 0.73193 23 2PY 0.74743 24 2PZ 0.57469 25 3S 0.53321 26 3PX 0.19974 27 3PY 0.20131 28 3PZ 0.43574 29 4XX 0.01486 30 4YY -0.00160 31 4ZZ -0.02413 32 4XY 0.01276 33 4XZ 0.00185 34 4YZ 0.00608 35 5 H 1S 0.52944 36 2S 0.34170 37 6 C 1S 1.99185 38 2S 0.71297 39 2PX 0.72598 40 2PY 0.76786 41 2PZ 0.56875 42 3S 0.51161 43 3PX 0.20688 44 3PY 0.18563 45 3PZ 0.43214 46 4XX 0.00273 47 4YY 0.01068 48 4ZZ -0.02411 49 4XY 0.01299 50 4XZ 0.00452 51 4YZ 0.00430 52 7 H 1S 0.53141 53 2S 0.34329 54 8 C 1S 1.99185 55 2S 0.70808 56 2PX 0.73193 57 2PY 0.74743 58 2PZ 0.57469 59 3S 0.53321 60 3PX 0.19974 61 3PY 0.20131 62 3PZ 0.43574 63 4XX 0.01487 64 4YY -0.00161 65 4ZZ -0.02413 66 4XY 0.01276 67 4XZ 0.00185 68 4YZ 0.00608 69 9 H 1S 0.52944 70 2S 0.34170 71 10 C 1S 1.99185 72 2S 0.71297 73 2PX 0.72598 74 2PY 0.76786 75 2PZ 0.56875 76 3S 0.51161 77 3PX 0.20688 78 3PY 0.18563 79 3PZ 0.43214 80 4XX 0.00273 81 4YY 0.01068 82 4ZZ -0.02411 83 4XY 0.01299 84 4XZ 0.00453 85 4YZ 0.00430 86 11 H 1S 0.53141 87 2S 0.34329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106397 0.348802 0.348783 0.382580 -0.049719 -0.070506 2 H 0.348802 0.567530 -0.034506 -0.025392 0.000412 0.000529 3 H 0.348783 -0.034506 0.567752 -0.025458 0.000407 0.000556 4 C 0.382580 -0.025392 -0.025458 4.951524 0.364196 0.660635 5 H -0.049719 0.000412 0.000407 0.364196 0.589383 -0.039570 6 C -0.070506 0.000529 0.000556 0.660635 -0.039570 4.844465 7 H 0.008624 -0.000179 -0.000179 -0.053274 -0.004295 0.362384 8 C 0.382579 -0.025392 -0.025458 -0.097385 0.004613 -0.033507 9 H -0.049719 0.000412 0.000407 0.004613 -0.000091 0.005954 10 C -0.070506 0.000529 0.000556 -0.033507 0.005954 0.431183 11 H 0.008624 -0.000179 -0.000179 0.005256 -0.000154 -0.047337 7 8 9 10 11 1 C 0.008624 0.382579 -0.049719 -0.070506 0.008624 2 H -0.000179 -0.025392 0.000412 0.000529 -0.000179 3 H -0.000179 -0.025458 0.000407 0.000556 -0.000179 4 C -0.053274 -0.097385 0.004613 -0.033507 0.005256 5 H -0.004295 0.004613 -0.000091 0.005954 -0.000154 6 C 0.362384 -0.033507 0.005954 0.431183 -0.047337 7 H 0.605817 0.005256 -0.000154 -0.047337 -0.001966 8 C 0.005256 4.951524 0.364196 0.660635 -0.053274 9 H -0.000154 0.364196 0.589383 -0.039570 -0.004295 10 C -0.047337 0.660635 -0.039570 4.844465 0.362384 11 H -0.001966 -0.053274 -0.004295 0.362384 0.605817 Mulliken charges: 1 1 C -0.345940 2 H 0.167432 3 H 0.167319 4 C -0.133787 5 H 0.128864 6 C -0.114785 7 H 0.125303 8 C -0.133787 9 H 0.128864 10 C -0.114785 11 H 0.125303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011189 4 C -0.004923 6 C 0.010517 8 C -0.004923 10 C 0.010517 APT charges: 1 1 C 0.002713 2 H 0.016515 3 H 0.016352 4 C -0.064874 5 H 0.027939 6 C -0.003938 7 H 0.023084 8 C -0.064875 9 H 0.027939 10 C -0.003938 11 H 0.023084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035579 4 C -0.036935 6 C 0.019146 8 C -0.036935 10 C 0.019146 Electronic spatial extent (au): = 331.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4371 Z= -0.0009 Tot= 0.4371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2847 YY= -26.8849 ZZ= -32.0996 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8051 YY= 2.2048 ZZ= -3.0098 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7798 ZZZ= -0.0035 XYY= 0.0001 XXY= -0.2199 XXZ= 0.0032 XZZ= -0.0001 YZZ= -2.3371 YYZ= -0.0047 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2455 YYYY= -195.3948 ZZZZ= -39.9044 XXXY= 0.0000 XXXZ= -0.0003 YYYX= -0.0001 YYYZ= 0.0056 ZZZX= -0.0001 ZZZY= 0.0098 XXYY= -64.3733 XXZZ= -45.6386 YYZZ= -40.0526 XXYZ= -0.0016 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.564064697119D+02 E-N=-7.618678326446D+02 KE= 1.921690441837D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188426 15.883667 2 O -10.179489 15.873455 3 O -10.179208 15.879012 4 O -10.178098 15.884315 5 O -10.178068 15.885476 6 O -0.847175 1.452083 7 O -0.697326 1.616967 8 O -0.696880 1.467908 9 O -0.545916 1.359905 10 O -0.524232 1.322046 11 O -0.507376 0.975099 12 O -0.429797 0.919616 13 O -0.392760 1.320516 14 O -0.368225 1.390573 15 O -0.353591 1.330368 16 O -0.352110 1.317532 17 O -0.293518 1.038409 18 O -0.211520 1.167576 19 V -0.009863 1.269343 20 V 0.089907 1.420666 21 V 0.113500 0.941130 22 V 0.144799 1.008371 23 V 0.168202 0.991801 24 V 0.173529 1.152804 25 V 0.175142 1.199838 26 V 0.178370 0.965008 27 V 0.206585 1.565927 28 V 0.240256 1.344421 29 V 0.339819 1.347638 30 V 0.354144 1.445115 31 V 0.444890 1.702286 32 V 0.549669 2.019752 33 V 0.552510 1.649779 34 V 0.584080 2.130447 35 V 0.584745 1.676011 36 V 0.601937 2.024980 37 V 0.610250 2.547685 38 V 0.622324 2.606205 39 V 0.652829 2.262332 40 V 0.665698 2.103504 41 V 0.686454 2.266303 42 V 0.735945 1.859355 43 V 0.741384 2.368776 44 V 0.810358 2.317896 45 V 0.851955 2.811152 46 V 0.857369 2.514886 47 V 0.860570 2.785481 48 V 0.880810 2.750085 49 V 0.923127 2.635292 50 V 0.924122 2.376702 51 V 0.937716 2.585402 52 V 1.040298 2.229856 53 V 1.144740 2.345547 54 V 1.171484 2.167481 55 V 1.273228 2.295986 56 V 1.388272 2.503852 57 V 1.400632 2.547273 58 V 1.454929 2.409341 59 V 1.464508 2.604746 60 V 1.476315 2.538803 61 V 1.541142 2.739448 62 V 1.693882 2.963310 63 V 1.837804 3.213828 64 V 1.868876 3.379691 65 V 1.940815 3.129756 66 V 1.989499 3.449318 67 V 2.026309 3.381133 68 V 2.043191 3.566555 69 V 2.099783 3.295135 70 V 2.159950 3.625778 71 V 2.242907 3.579468 72 V 2.283118 3.505617 73 V 2.296635 3.505330 74 V 2.384225 3.718673 75 V 2.491986 4.069686 76 V 2.503048 3.741477 77 V 2.590335 4.230022 78 V 2.636401 4.313468 79 V 2.705639 4.701914 80 V 2.803724 4.245167 81 V 2.943301 4.757218 82 V 2.996611 4.597367 83 V 4.095524 10.160466 84 V 4.157705 10.145378 85 V 4.177045 10.198122 86 V 4.465781 10.183766 87 V 4.490138 10.337083 Total kinetic energy from orbitals= 1.921690441837D+02 Exact polarizability: 53.725 0.000 59.581 0.000 -0.009 24.455 Approx polarizability: 79.695 0.001 98.165 -0.001 -0.025 35.910 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 --- -8.5188 -6.8275 -5.6069 -0.0003 0.0007 0.0007 Low frequencies --- 349.6608 521.2324 687.8475 Diagonal vibrational polarizability: 0.7162808 0.6149011 5.8947908 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 -- 349.6607 521.2324 687.8475 Red. masses -- 1.5524 2.3723 1.1686 Frc consts -- 0.1118 0.3797 0.3258 IR Inten -- 9.6308 0.0000 55.8967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.09 2 1 0.00 -0.47 0.43 0.30 0.00 0.00 0.00 -0.22 0.08 3 1 0.00 0.47 0.43 -0.30 0.00 0.00 0.00 0.22 0.08 4 6 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 0.02 5 1 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 0.55 6 6 0.00 0.00 0.07 0.00 0.00 -0.19 0.00 0.00 -0.05 7 1 0.00 0.00 0.18 0.00 0.00 -0.59 0.00 0.00 0.37 8 6 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 0.02 9 1 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 0.55 10 6 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 -0.05 11 1 0.00 0.00 0.18 0.00 0.00 0.59 0.00 0.00 0.37 4 5 6 A A A Frequencies -- 710.2352 813.1158 813.6678 Red. masses -- 1.2870 5.0591 5.6370 Frc consts -- 0.3825 1.9707 2.1988 IR Inten -- 0.0001 0.0342 6.1458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.36 0.00 -0.20 0.00 0.00 2 1 -0.14 0.00 0.00 0.00 0.32 0.03 0.12 0.00 0.00 3 1 0.14 0.00 0.00 0.00 0.32 -0.03 0.12 0.00 0.00 4 6 0.00 0.00 -0.05 0.30 -0.03 0.00 -0.14 0.17 0.00 5 1 0.00 0.00 0.67 0.23 -0.26 0.00 -0.26 -0.23 0.00 6 6 0.00 0.00 -0.10 0.04 -0.16 0.00 0.24 0.29 0.00 7 1 0.00 0.00 0.13 -0.30 0.08 0.00 0.11 0.37 0.00 8 6 0.00 0.00 0.05 -0.30 -0.03 0.00 -0.14 -0.17 0.00 9 1 0.00 0.00 -0.67 -0.23 -0.26 0.00 -0.26 0.23 0.00 10 6 0.00 0.00 0.10 -0.04 -0.16 0.00 0.24 -0.29 0.00 11 1 0.00 0.00 -0.13 0.30 0.08 0.00 0.11 -0.37 0.00 7 8 9 A A A Frequencies -- 930.8232 931.4473 949.6301 Red. masses -- 2.0122 2.1692 1.2358 Frc consts -- 1.0272 1.1089 0.6566 IR Inten -- 17.6049 8.9936 0.4257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 0.00 0.21 0.00 0.00 0.00 0.03 2 1 0.00 0.50 -0.18 0.00 0.20 0.01 0.00 0.05 -0.01 3 1 0.00 -0.50 -0.18 0.00 0.21 0.00 0.00 -0.05 -0.01 4 6 0.00 0.00 -0.14 -0.15 -0.07 0.00 0.00 0.00 0.06 5 1 0.00 -0.01 0.29 -0.29 -0.48 0.00 0.00 0.00 -0.44 6 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 -0.08 7 1 0.00 0.00 0.30 0.26 -0.15 -0.01 0.00 0.00 0.54 8 6 0.00 0.00 -0.14 0.15 -0.07 0.00 0.00 0.00 0.06 9 1 0.00 -0.01 0.29 0.29 -0.48 0.00 0.00 0.00 -0.44 10 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 -0.08 11 1 0.00 0.00 0.30 -0.26 -0.15 -0.01 0.00 0.00 0.54 10 11 12 A A A Frequencies -- 956.2372 978.8679 1022.3273 Red. masses -- 1.3379 1.6224 2.6313 Frc consts -- 0.7208 0.9159 1.6203 IR Inten -- 0.0000 10.7358 0.0194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.00 0.00 0.00 -0.09 0.00 2 1 -0.04 0.00 0.00 0.60 0.00 0.00 0.00 -0.10 0.01 3 1 0.04 0.00 0.00 0.60 0.00 0.00 0.00 -0.10 -0.01 4 6 0.00 0.00 -0.05 -0.13 -0.03 0.00 0.11 0.00 0.00 5 1 0.00 0.00 0.28 -0.17 -0.16 0.00 0.10 -0.08 0.00 6 6 0.00 0.00 0.11 0.00 -0.03 0.00 0.23 0.07 0.00 7 1 0.00 0.00 -0.64 0.18 -0.16 0.00 0.61 -0.17 0.00 8 6 0.00 0.00 0.05 -0.13 0.03 0.00 -0.11 0.00 0.00 9 1 0.00 0.00 -0.28 -0.17 0.16 0.00 -0.10 -0.08 0.00 10 6 0.00 0.00 -0.11 0.00 0.03 0.00 -0.23 0.07 0.00 11 1 0.00 0.00 0.64 0.18 0.16 0.00 -0.61 -0.17 0.00 13 14 15 A A A Frequencies -- 1124.5441 1132.2396 1140.3885 Red. masses -- 1.1231 1.1221 1.2334 Frc consts -- 0.8368 0.8475 0.9451 IR Inten -- 1.8819 0.0001 0.1452 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 0.08 0.00 2 1 0.12 0.00 0.00 0.69 0.00 0.00 0.00 0.09 0.00 3 1 0.12 0.00 0.00 -0.69 0.00 0.00 0.00 0.09 0.00 4 6 0.05 -0.04 0.00 0.00 0.00 -0.07 -0.02 0.01 0.00 5 1 -0.10 -0.53 0.00 0.00 0.00 0.09 0.12 0.48 0.00 6 6 -0.02 0.01 0.00 0.00 0.00 0.01 -0.03 -0.07 0.00 7 1 -0.37 0.25 0.00 0.00 0.00 0.08 0.34 -0.34 0.00 8 6 0.05 0.04 0.00 0.00 0.00 0.07 0.02 0.01 0.00 9 1 -0.10 0.53 0.00 0.00 0.00 -0.09 -0.12 0.48 0.00 10 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.07 0.00 11 1 -0.37 -0.25 0.00 0.00 0.00 -0.08 -0.34 -0.34 0.00 16 17 18 A A A Frequencies -- 1282.6350 1331.6494 1419.2695 Red. masses -- 1.6561 1.6769 1.8328 Frc consts -- 1.6053 1.7520 2.1751 IR Inten -- 1.5652 0.7927 9.6021 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.00 0.10 0.00 0.00 0.00 0.02 0.00 2 1 -0.58 0.00 0.00 -0.10 0.00 0.00 0.00 0.22 -0.13 3 1 -0.58 0.00 0.00 -0.10 0.00 0.00 0.00 0.22 0.13 4 6 -0.05 0.01 0.00 -0.09 -0.10 0.00 -0.08 -0.06 0.00 5 1 -0.15 -0.29 0.00 0.06 0.38 0.00 0.08 0.43 0.00 6 6 -0.01 0.05 0.00 0.08 0.00 0.00 0.16 -0.03 0.00 7 1 0.16 -0.07 0.00 -0.44 0.35 0.00 -0.32 0.32 0.00 8 6 -0.05 -0.01 0.00 -0.09 0.10 0.00 0.08 -0.06 0.00 9 1 -0.15 0.29 0.00 0.06 -0.38 0.00 -0.08 0.43 0.00 10 6 -0.01 -0.05 0.00 0.08 0.00 0.00 -0.16 -0.03 0.00 11 1 0.16 0.07 0.00 -0.44 -0.35 0.00 0.32 0.32 0.00 19 20 21 A A A Frequencies -- 1447.6237 1575.0004 1662.2758 Red. masses -- 1.1499 5.7838 5.1701 Frc consts -- 1.4197 8.4532 8.4169 IR Inten -- 7.6984 1.7422 0.3328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 2 1 0.00 0.52 -0.45 0.00 -0.23 0.13 0.18 0.00 0.00 3 1 0.00 0.52 0.45 0.00 -0.23 -0.13 0.18 0.00 0.00 4 6 0.02 0.03 0.00 -0.08 0.34 0.00 0.05 -0.29 0.00 5 1 -0.03 -0.12 0.00 -0.31 -0.27 0.00 0.24 0.14 0.00 6 6 -0.02 -0.01 0.00 0.14 -0.27 0.00 -0.12 0.30 0.00 7 1 0.05 -0.06 0.00 -0.19 -0.09 0.00 0.45 -0.03 0.00 8 6 -0.02 0.03 0.00 0.08 0.34 0.00 0.05 0.29 0.00 9 1 0.03 -0.12 0.00 0.31 -0.27 0.00 0.24 -0.14 0.00 10 6 0.02 -0.01 0.00 -0.14 -0.27 0.00 -0.12 -0.30 0.00 11 1 -0.05 -0.06 0.00 0.19 -0.09 0.00 0.45 0.03 0.00 22 23 24 A A A Frequencies -- 3026.4227 3050.2464 3209.1548 Red. masses -- 1.0608 1.0989 1.0864 Frc consts -- 5.7244 6.0241 6.5919 IR Inten -- 11.6931 12.4666 4.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 2 1 0.00 0.41 0.58 0.00 0.43 0.55 0.00 0.00 0.00 3 1 0.00 0.41 -0.57 0.00 -0.44 0.55 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.27 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.36 -0.53 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 9 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.27 0.08 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.36 0.53 0.00 25 26 27 A A A Frequencies -- 3219.6968 3238.4314 3244.4508 Red. masses -- 1.0886 1.0994 1.1055 Frc consts -- 6.6489 6.7933 6.8564 IR Inten -- 16.6226 27.7500 2.9501 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 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 3 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 4 6 0.03 -0.01 0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 5 1 -0.40 0.12 0.00 0.62 -0.20 0.00 0.54 -0.17 0.00 6 6 -0.03 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.03 0.00 7 1 0.32 0.47 0.00 0.15 0.23 0.00 0.23 0.34 0.00 8 6 -0.03 -0.01 0.00 -0.05 -0.02 0.00 0.05 0.02 0.00 9 1 0.40 0.12 0.00 0.62 0.20 0.00 -0.54 -0.17 0.00 10 6 0.03 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.03 0.00 11 1 -0.32 0.47 0.00 0.15 -0.23 0.00 -0.23 0.34 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 66.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 213.80576 219.76853 422.47262 X 1.00000 0.00003 0.00000 Y -0.00003 1.00000 0.00007 Z 0.00000 -0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40511 0.39411 0.20502 Rotational constants (GHZ): 8.44103 8.21201 4.27185 Zero-point vibrational energy 243853.5 (Joules/Mol) 58.28238 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 503.08 749.94 989.66 1021.87 1169.89 (Kelvin) 1170.69 1339.25 1340.14 1366.30 1375.81 1408.37 1470.90 1617.97 1629.04 1640.76 1845.42 1915.94 2042.01 2082.81 2266.07 2391.64 4354.34 4388.62 4617.25 4632.42 4659.37 4668.04 Zero-point correction= 0.092879 (Hartree/Particle) Thermal correction to Energy= 0.097022 Thermal correction to Enthalpy= 0.097966 Thermal correction to Gibbs Free Energy= 0.066281 Sum of electronic and zero-point Energies= -194.008184 Sum of electronic and thermal Energies= -194.004040 Sum of electronic and thermal Enthalpies= -194.003096 Sum of electronic and thermal Free Energies= -194.034781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.882 15.536 66.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.482 Rotational 0.889 2.981 24.499 Vibrational 59.105 9.574 3.706 Vibration 1 0.727 1.576 1.168 Vibration 2 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.325665D-30 -30.487229 -70.199439 Total V=0 0.171398D+13 12.234005 28.169837 Vib (Bot) 0.306054D-42 -42.514202 -97.892567 Vib (Bot) 1 0.527769D+00 -0.277556 -0.639096 Vib (Bot) 2 0.309327D+00 -0.509582 -1.173355 Vib (V=0) 0.161076D+01 0.207032 0.476709 Vib (V=0) 1 0.122701D+01 0.088847 0.204579 Vib (V=0) 2 0.108795D+01 0.036608 0.084294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210977D+08 7.324234 16.864673 Rotational 0.504357D+05 4.702738 10.828455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000042 0.000005431 -0.000161135 2 1 0.000000870 0.000024615 -0.000002708 3 1 -0.000000903 -0.000026236 -0.000002176 4 6 0.000000441 -0.000002888 0.000107082 5 1 -0.000000415 0.000001150 0.000006937 6 6 0.000001717 0.000000562 -0.000018915 7 1 -0.000000551 -0.000000788 -0.000009347 8 6 -0.000000481 -0.000002897 0.000115712 9 1 0.000000405 0.000001158 0.000008353 10 6 -0.000001689 0.000000683 -0.000033886 11 1 0.000000564 -0.000000792 -0.000009918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161135 RMS 0.000040450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053383 RMS 0.000017212 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 --- 0.00702 0.00868 0.01408 0.01476 0.02283 Eigenvalues --- 0.04056 0.05068 0.05867 0.06599 0.08043 Eigenvalues --- 0.09749 0.10018 0.11100 0.11251 0.19739 Eigenvalues --- 0.21512 0.25428 0.29081 0.32437 0.33405 Eigenvalues --- 0.34392 0.36591 0.36699 0.36987 0.37218 Eigenvalues --- 0.50707 0.56956 Angle between quadratic step and forces= 42.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043313 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08084 -0.00002 0.00000 -0.00002 -0.00002 2.08082 R2 2.08079 0.00002 0.00000 0.00003 0.00003 2.08082 R3 2.84755 0.00000 0.00000 -0.00001 -0.00001 2.84754 R4 2.84755 0.00000 0.00000 -0.00001 -0.00001 2.84754 R5 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R6 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R7 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R8 2.77775 0.00000 0.00000 -0.00001 -0.00001 2.77774 R9 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R10 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R11 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 A1 1.84631 0.00000 0.00000 -0.00001 -0.00001 1.84630 A2 1.95496 -0.00003 0.00000 -0.00018 -0.00018 1.95478 A3 1.95497 -0.00003 0.00000 -0.00019 -0.00019 1.95478 A4 1.95460 0.00003 0.00000 0.00019 0.00019 1.95478 A5 1.95459 0.00003 0.00000 0.00019 0.00019 1.95478 A6 1.80172 0.00000 0.00000 0.00001 0.00001 1.80172 A7 2.16317 0.00000 0.00000 0.00001 0.00001 2.16318 A8 1.90359 0.00000 0.00000 0.00000 0.00000 1.90359 A9 2.21643 0.00000 0.00000 -0.00001 -0.00001 2.21642 A10 2.20499 0.00000 0.00000 -0.00001 -0.00001 2.20498 A11 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A12 2.17025 0.00000 0.00000 0.00001 0.00001 2.17026 A13 2.16317 0.00000 0.00000 0.00001 0.00001 2.16318 A14 1.90359 0.00000 0.00000 0.00000 0.00000 1.90359 A15 2.21643 0.00000 0.00000 -0.00001 -0.00001 2.21642 A16 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A17 2.17025 0.00000 0.00000 0.00001 0.00001 2.17026 A18 2.20499 0.00000 0.00000 -0.00001 -0.00001 2.20498 D1 -1.03582 -0.00001 0.00000 0.00027 0.00027 -1.03555 D2 2.10511 0.00001 0.00000 0.00094 0.00094 2.10604 D3 1.03529 -0.00002 0.00000 0.00026 0.00026 1.03555 D4 -2.10697 0.00001 0.00000 0.00092 0.00092 -2.10604 D5 3.14101 0.00003 0.00000 0.00058 0.00058 -3.14159 D6 -0.00125 0.00005 0.00000 0.00125 0.00125 0.00000 D7 1.03582 0.00001 0.00000 -0.00027 -0.00027 1.03555 D8 -2.10506 -0.00001 0.00000 -0.00099 -0.00099 -2.10604 D9 -1.03529 0.00001 0.00000 -0.00026 -0.00026 -1.03555 D10 2.10702 -0.00001 0.00000 -0.00097 -0.00097 2.10604 D11 -3.14101 -0.00003 0.00000 -0.00058 -0.00058 -3.14159 D12 0.00130 -0.00005 0.00000 -0.00130 -0.00130 0.00000 D13 -3.14106 -0.00002 0.00000 -0.00053 -0.00053 -3.14159 D14 0.00077 -0.00003 0.00000 -0.00077 -0.00077 0.00000 D15 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D16 -3.14151 -0.00001 0.00000 -0.00009 -0.00009 3.14159 D17 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D18 3.14135 0.00001 0.00000 0.00025 0.00025 -3.14159 D19 -3.14128 -0.00001 0.00000 -0.00031 -0.00031 3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.00090 0.00004 0.00000 0.00090 0.00090 0.00000 D22 3.14103 0.00002 0.00000 0.00056 0.00056 3.14159 D23 3.14144 0.00001 0.00000 0.00015 0.00015 3.14159 D24 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.485490D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1011 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5069 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5069 -DE/DX = 0.0 ! ! R5 R(4,5) 1.084 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3489 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R8 R(6,10) 1.4699 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.3489 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.786 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.011 -DE/DX = 0.0 ! ! A3 A(2,1,8) 112.0113 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.9901 -DE/DX = 0.0 ! ! A5 A(3,1,8) 111.9898 -DE/DX = 0.0 ! ! A6 A(4,1,8) 103.2307 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.9403 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0678 -DE/DX = 0.0 ! ! A9 A(5,4,6) 126.9919 -DE/DX = 0.0 ! ! A10 A(4,6,7) 126.3367 -DE/DX = 0.0 ! ! A11 A(4,6,10) 109.3169 -DE/DX = 0.0 ! ! A12 A(7,6,10) 124.3465 -DE/DX = 0.0 ! ! A13 A(1,8,9) 123.9403 -DE/DX = 0.0 ! ! A14 A(1,8,10) 109.0678 -DE/DX = 0.0 ! ! A15 A(9,8,10) 126.9919 -DE/DX = 0.0 ! ! A16 A(6,10,8) 109.3169 -DE/DX = 0.0 ! ! A17 A(6,10,11) 124.3464 -DE/DX = 0.0 ! ! A18 A(8,10,11) 126.3367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.3482 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 120.6139 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 59.3178 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -120.7202 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) -180.0334 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) -0.0714 -DE/DX = 0.0001 ! ! D7 D(2,1,8,9) 59.3481 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -120.6108 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -59.3178 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) 120.7233 -DE/DX = 0.0 ! ! D11 D(4,1,8,9) -179.9668 -DE/DX = 0.0 ! ! D12 D(4,1,8,10) 0.0742 -DE/DX = -0.0001 ! ! D13 D(1,4,6,7) -179.9694 -DE/DX = 0.0 ! ! D14 D(1,4,6,10) 0.0443 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0088 -DE/DX = 0.0 ! ! D16 D(5,4,6,10) 180.0049 -DE/DX = 0.0 ! ! D17 D(4,6,10,8) 0.0046 -DE/DX = 0.0 ! ! D18 D(4,6,10,11) -180.0142 -DE/DX = 0.0 ! ! D19 D(7,6,10,8) 180.018 -DE/DX = 0.0 ! ! D20 D(7,6,10,11) -0.0008 -DE/DX = 0.0 ! ! D21 D(1,8,10,6) -0.0515 -DE/DX = 0.0 ! ! D22 D(1,8,10,11) 179.9678 -DE/DX = 0.0 ! ! D23 D(9,8,10,6) 179.9912 -DE/DX = 0.0 ! ! D24 D(9,8,10,11) 0.0104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C5H6|HP814|02-Nov- 2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Optimisation of cyclo pentadiene to minimum at the B3LYP||0,1| C,-0.000033765,-1.2173679442,0.000232558|H,-0.0000453719,-1.8813046129 ,0.8786887626|H,-0.0000586385,-1.8820563224,-0.8776227089|C,-1.1811720 414,-0.2816708351,-0.0004879268|H,-2.2140509782,-0.6107764204,-0.00074 30437|C,-0.7349333916,0.9912716219,0.0000977433|H,-1.3472515215,1.8873 884762,0.0002709825|C,1.181156428,-0.2817363183,-0.0005139609|H,2.2140 171239,-0.6108991714,-0.00078787|C,0.7349882268,0.9912307733,0.0001450 983|H,1.3473559295,1.8873137535,0.0003453656||Version=EM64W-G09RevD.01 |State=1-A|HF=-194.1010625|RMSD=1.607e-009|RMSF=4.045e-005|ZeroPoint=0 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 11:37:57 2016.