Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp16 15_ex2_mocyclo2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.69414 1.63004 0. C -1.69414 3.08237 -0.20836 C -0.54761 3.78125 -0.1685 C 0.76132 3.08768 0.13577 C 0.76132 1.62472 -0.34413 C -0.54761 0.93116 -0.03986 H -2.64484 1.12905 0.16852 H -2.64484 3.58336 -0.37688 H -0.54964 4.86242 -0.28912 H 1.60316 3.62835 -0.31256 H 0.92712 1.59418 -1.43483 H -0.54964 -0.15002 0.08076 H 1.60316 1.08405 0.1042 H 0.92712 3.11822 1.22647 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694139 1.630037 0.000000 2 6 0 -1.694139 3.082367 -0.208362 3 6 0 -0.547608 3.781246 -0.168501 4 6 0 0.761322 3.087684 0.135772 5 6 0 0.761322 1.624720 -0.344134 6 6 0 -0.547608 0.931158 -0.039861 7 1 0 -2.644839 1.129046 0.168522 8 1 0 -2.644839 3.583358 -0.376884 9 1 0 -0.549642 4.862424 -0.289120 10 1 0 1.603165 3.628355 -0.312561 11 1 0 0.927122 1.594182 -1.434830 12 1 0 -0.549643 -0.150020 0.080758 13 1 0 1.603165 1.084048 0.104199 14 1 0 0.927122 3.118222 1.226468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479465 1.512253 0.000000 5 C 2.479465 2.858751 2.528784 1.539667 0.000000 6 C 1.343337 2.443486 2.852990 2.528784 1.512253 7 H 1.087760 2.204844 3.397959 3.929283 3.480006 8 H 2.204844 1.087760 2.116828 3.480006 3.929283 9 H 3.441190 2.117781 1.087887 2.246967 3.493477 10 H 3.868227 3.343826 2.161008 1.096370 2.173534 11 H 2.988483 3.254217 2.926033 2.173667 1.103648 12 H 2.117781 3.441190 3.939161 3.493477 2.246968 13 H 3.343826 3.868228 3.460501 2.173535 1.096371 14 H 3.254217 2.988483 2.135502 1.103648 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939161 4.305508 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481543 0.000000 11 H 2.135502 3.942841 4.223148 3.764955 2.419583 12 H 1.087887 2.456330 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952124 4.366395 2.578214 14 H 2.926033 4.223148 3.942841 2.742276 1.756667 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756668 2.481543 0.000000 14 H 3.066791 3.764956 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 -0.726164 0.104181 2 6 0 -1.260196 0.726166 -0.104181 3 6 0 -0.113664 1.425044 -0.064320 4 6 0 1.195265 0.731482 0.239953 5 6 0 1.195265 -0.731482 -0.239953 6 6 0 -0.113666 -1.425044 0.064320 7 1 0 -2.210897 -1.227155 0.272703 8 1 0 -2.210896 1.227157 -0.272703 9 1 0 -0.115698 2.506222 -0.184939 10 1 0 2.037108 1.272152 -0.208380 11 1 0 1.361065 -0.762021 -1.330649 12 1 0 -0.115701 -2.506222 0.184939 13 1 0 2.037107 -1.272155 0.208380 14 1 0 1.361065 0.762019 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547691 5.0411537 2.6739971 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381426042118 -1.372251893931 0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.381426042118 -1.372251893931 0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.381426042118 -1.372251893931 0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381426042118 -1.372251893931 0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381424843087 1.372254060642 -0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.381424843087 1.372254060642 -0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.381424843087 1.372254060642 -0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381424843087 1.372254060642 -0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214794673235 2.692943024101 -0.121547184867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.214794673235 2.692943024101 -0.121547184867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.214794673235 2.692943024101 -0.121547184867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214794673235 2.692943024101 -0.121547184867 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258723981284 1.382299707283 0.453445454764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.258723981284 1.382299707283 0.453445454764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.258723981284 1.382299707283 0.453445454764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258723981284 1.382299707283 0.453445454764 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258722773473 -1.382301594988 -0.453445454764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.258722773473 -1.382301594988 -0.453445454764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.258722773473 -1.382301594988 -0.453445454764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258722773473 -1.382301594988 -0.453445454764 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214797026244 -2.692942750522 0.121547184867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.214797026244 -2.692942750522 0.121547184867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.214797026244 -2.692942750522 0.121547184867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214797026244 -2.692942750522 0.121547184867 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177989090267 -2.318986894082 0.515333985616 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.177989090267 -2.318986894082 0.515333985616 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177987064007 2.318990630573 -0.515333985616 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.177987064007 2.318990630573 -0.515333985616 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218637483578 4.736073346681 -0.349484061290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218637483578 4.736073346681 -0.349484061290 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.849577144544 2.404019130258 -0.393781131571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.849577144544 2.404019130258 -0.393781131571 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.572039341094 -1.440010188517 -2.514562188998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.572039341094 -1.440010188517 -2.514562188998 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218643511536 -4.736073069743 0.349484061290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218643511536 -4.736073069743 0.349484061290 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849575043985 -2.404024297726 0.393781131571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.849575043985 -2.404024297726 0.393781131571 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.572040599328 1.440008027046 2.514562188998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.572040599328 1.440008027046 2.514562188998 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609036442 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11359 0.10168 0.69260 2 2S -0.00011 -0.00020 0.00515 0.00471 0.03442 3 2PX -0.00011 -0.00001 -0.00022 -0.00023 0.00009 4 2PY -0.00001 -0.00005 0.00003 0.00019 -0.00008 5 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00253 0.00300 -0.00823 7 3PX 0.00016 0.00101 0.00164 0.00203 -0.00130 8 3PY -0.00034 0.00138 -0.00028 -0.00033 0.00074 9 3PZ 0.00002 -0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 -0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 -0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ -0.00001 0.00003 0.00000 -0.00001 -0.00004 15 4YZ -0.00001 0.00002 0.00001 0.00001 0.00003 16 2 C 1S 0.00112 0.00184 0.11389 -0.10133 0.69263 17 2S -0.00011 0.00020 0.00517 -0.00469 0.03442 18 2PX -0.00011 0.00001 -0.00022 0.00023 0.00009 19 2PY 0.00001 -0.00005 -0.00003 0.00019 0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 -0.00101 0.00165 -0.00202 -0.00130 23 3PY 0.00034 0.00138 0.00028 -0.00033 -0.00074 24 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 0.00113 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ 0.00001 0.00003 0.00000 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90 4YZ 0.00005 0.00004 -0.00001 -0.00002 -0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 0.00042 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 0.00110 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69478 -0.09472 0.10589 0.07315 -0.07804 2 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0.09433 -0.18077 -0.34377 0.14869 0.35469 74 4XZ -0.10000 0.11252 0.20293 -0.08920 -0.04021 75 4YZ -0.35711 0.17955 0.05322 -0.18034 -0.00546 76 6 C 1S 0.05540 -0.04868 -0.01040 -0.00075 0.04235 77 2S 0.03658 0.17422 -0.02885 0.20469 -0.07118 78 2PX 0.14508 -0.26493 0.33604 -0.40732 0.19730 79 2PY -0.19885 0.19958 -0.07904 0.19572 -0.08635 80 2PZ 0.01228 -0.01304 -0.02647 0.02101 -0.00514 81 3S -2.47001 1.09084 -0.24735 0.62010 -1.60217 82 3PX 0.07867 -0.46491 1.06728 -1.32641 -0.20357 83 3PY -0.93129 0.43688 -0.04527 -0.01371 -0.79286 84 3PZ 0.17283 -0.04091 -0.09425 0.26720 0.12217 85 4XX -0.20733 0.69292 0.20753 0.12670 -0.60749 86 4YY -0.20387 -0.40999 -0.35479 0.05608 0.49057 87 4ZZ 0.36963 -0.37157 0.02402 -0.08759 0.19476 88 4XY 0.02914 -0.36438 0.71637 -0.67277 -0.03182 89 4XZ 0.01007 0.02198 -0.13996 0.04594 0.16765 90 4YZ 0.12062 0.02324 0.00454 0.10218 -0.02277 91 7 H 1S -0.07208 -0.08629 -0.15646 -0.02818 0.29325 92 2S 0.27401 -0.03584 0.10992 0.01451 0.08908 93 8 H 1S 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-0.03446 0.01930 0.00297 46 4 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56275 -0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 49 2PY -0.00805 -0.06553 -0.01956 0.02438 0.06179 50 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 -0.59237 1.05837 -1.36809 1.65952 52 3PX 0.09426 -0.02886 0.00747 0.27253 0.00209 53 3PY 0.08626 0.16051 0.09274 -0.05034 -0.12195 54 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 55 4XX -0.31971 0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35849 0.38354 -1.05724 0.78602 -0.94061 58 4XY -0.04584 0.07324 -0.03003 -0.10513 0.00160 59 4XZ 0.01899 -0.03493 0.02542 0.04737 0.00440 60 4YZ 0.00736 0.03446 0.03374 -0.07517 -0.06835 61 5 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 62 2S 0.56276 0.45019 1.48976 -1.14852 -1.36345 63 2PX -0.04827 -0.04791 0.01424 -0.08877 -0.02109 64 2PY 0.00805 -0.06553 0.01956 -0.02438 0.06179 65 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 66 3S 0.30116 0.59238 1.05837 -1.36809 -1.65952 67 3PX 0.09426 0.02886 0.00747 0.27253 -0.00209 68 3PY -0.08626 0.16051 -0.09274 0.05034 -0.12195 69 3PZ 0.07184 -0.04363 -0.03896 0.06535 -0.01082 70 4XX -0.31971 -0.24234 -1.00337 0.93027 0.91209 71 4YY -0.31004 -0.37258 -0.91111 0.77930 1.07318 72 4ZZ -0.35849 -0.38354 -1.05723 0.78602 0.94061 73 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 74 4XZ -0.01899 -0.03493 -0.02542 -0.04737 0.00440 75 4YZ 0.00736 -0.03446 0.03374 -0.07517 0.06835 76 6 C 1S -0.15424 -0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 1.85281 0.85750 1.52954 -0.18194 78 2PX -0.09429 -0.00880 0.16063 0.03694 -0.17079 79 2PY 0.06784 -0.04938 -0.06607 -0.14314 0.07328 80 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 81 3S 0.22230 0.87026 0.68219 1.81963 -0.47888 82 3PX 0.00211 -0.00410 -0.24112 0.06700 0.25750 83 3PY -0.02901 0.03267 0.14487 0.44801 -0.17134 84 3PZ -0.01189 -0.00614 -0.02046 -0.08175 -0.02369 85 4XX -0.52891 -1.15413 -0.59309 -1.26208 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0.08129 59 4XZ -0.01537 60 4YZ -0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY 0.01889 65 2PZ 0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY -0.19084 69 3PZ -0.16296 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY 0.08129 74 4XZ -0.01537 75 4YZ 0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY -0.11559 80 2PZ 0.00896 81 3S 1.89206 82 3PX 0.06217 83 3PY 0.49221 84 3PZ -0.07187 85 4XX -0.91519 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY 0.01871 89 4XZ 0.06603 90 4YZ -0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.00601 98 2S -0.30359 99 11 H 1S 0.03138 100 2S 0.22426 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S 0.00601 104 2S 0.30359 105 14 H 1S -0.03138 106 2S -0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY 0.00385 -0.00258 -0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 -0.00625 0.33770 6 3S -0.15761 0.24441 -0.03499 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-0.00741 0.00000 0.00047 106 2S 0.00213 -0.00766 -0.02222 0.00047 0.00576 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S -0.00001 -0.00064 0.21525 104 2S -0.00067 -0.00284 0.11367 0.15703 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 106 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56639 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435980 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435980 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364905 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364905 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606489 0.002543 12 H -0.008026 -0.000167 0.000013 -0.000140 0.002543 0.600692 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002543 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002543 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.139525 11 H 0.149503 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4452 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609036442D+02 E-N=-9.769112511239D+02 KE= 2.310703020311D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204783 14 O -0.437429 1.017481 15 O -0.414272 1.375257 16 O -0.409563 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270644 30 V 0.173890 1.208533 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426753 34 V 0.256379 1.641256 35 V 0.269876 1.467272 36 V 0.342131 1.413705 37 V 0.408896 1.816896 38 V 0.482374 1.628607 39 V 0.487835 1.517305 40 V 0.530976 1.953124 41 V 0.552171 1.763348 42 V 0.582335 1.938947 43 V 0.586189 2.105783 44 V 0.601589 2.225639 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561519 48 V 0.648332 1.998515 49 V 0.661960 2.269030 50 V 0.724546 2.229230 51 V 0.734608 2.176106 52 V 0.765701 2.541462 53 V 0.833980 2.578702 54 V 0.850222 2.671700 55 V 0.851675 2.756100 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912474 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654465 62 V 0.964984 2.506163 63 V 1.063317 2.192685 64 V 1.066504 2.232263 65 V 1.086371 2.133933 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410978 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578982 2.734066 74 V 1.598497 2.740594 75 V 1.703701 2.741709 76 V 1.727590 3.076559 77 V 1.852888 3.098457 78 V 1.861001 3.120667 79 V 1.902086 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319203 84 V 2.054974 3.426341 85 V 2.181406 3.483692 86 V 2.187770 3.600059 87 V 2.226552 3.577726 88 V 2.238289 3.487724 89 V 2.327947 3.649376 90 V 2.383352 3.764996 91 V 2.389472 3.743273 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559966 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302158 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157295 102 V 4.160966 10.201534 103 V 4.172066 10.226326 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703020311D+02 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RB3LYP|6-31G(d)|C6H8|FP1615|23-Feb-2 018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,0,-1.69413919,1.63003661,0.|C ,0,-1.69413919,3.08236661,-0.208362|C,0,-0.54760819,3.78124561,-0.1685 01|C,0,0.76132181,3.08768361,0.135772|C,0,0.76132181,1.62471961,-0.344 134|C,0,-0.54760819,0.93115761,-0.039861|H,0,-2.64483919,1.12904561,0. 168522|H,0,-2.64483919,3.58335761,-0.376884|H,0,-0.54964219,4.86242361 ,-0.28912|H,0,1.60316481,3.62835461,-0.312561|H,0,0.92712181,1.5941816 1,-1.43483|H,0,-0.54964319,-0.15002039,0.080758|H,0,1.60316481,1.08404 761,0.104199|H,0,0.92712181,3.11822161,1.226468||Version=EM64W-G09RevD .01|State=1-A|HF=-233.4189119|RMSD=3.470e-009|Dipole=0.1485164,0.,0.|Q uadrupole=1.1522456,0.9065859,-2.0588315,0.0000012,-0.0000004,-0.29829 52|PG=C01 [X(C6H8)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:56:43 2018.