Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1460. 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. 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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 18-Nov-2013 ****************************************** %chk=D:\3rdyearlab\Aromaticity\Benzene\symm_GEOM_benzene.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Benzene_symm_Opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20916 0.69811 0. C 0. 1.39621 0. C -1.20916 0.69811 0. C -1.20916 -0.69811 0. C 0. -1.39621 0. C 1.20916 -0.69811 0. H 2.14971 1.24114 0. H 0. 2.48227 0. H -2.14971 1.24114 0. H -2.14971 -1.24114 0. H 0. -2.48227 0. H 2.14971 -1.24114 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 estimate D2E/DX2 ! ! R2 R(1,6) 1.3962 estimate D2E/DX2 ! ! R3 R(1,7) 1.0861 estimate D2E/DX2 ! ! R4 R(2,3) 1.3962 estimate D2E/DX2 ! ! R5 R(2,8) 1.0861 estimate D2E/DX2 ! ! R6 R(3,4) 1.3962 estimate D2E/DX2 ! ! R7 R(3,9) 1.0861 estimate D2E/DX2 ! ! R8 R(4,5) 1.3962 estimate D2E/DX2 ! ! R9 R(4,10) 1.0861 estimate D2E/DX2 ! ! R10 R(5,6) 1.3962 estimate D2E/DX2 ! ! R11 R(5,11) 1.0861 estimate D2E/DX2 ! ! R12 R(6,12) 1.0861 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209157 0.698107 0.000000 2 6 0 0.000000 1.396214 0.000000 3 6 0 -1.209157 0.698107 0.000000 4 6 0 -1.209157 -0.698107 0.000000 5 6 0 0.000000 -1.396214 0.000000 6 6 0 1.209157 -0.698107 0.000000 7 1 0 2.149709 1.241135 0.000000 8 1 0 0.000000 2.482270 0.000000 9 1 0 -2.149709 1.241135 0.000000 10 1 0 -2.149709 -1.241135 0.000000 11 1 0 0.000000 -2.482270 0.000000 12 1 0 2.149709 -1.241135 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396214 0.000000 3 C 2.418314 1.396214 0.000000 4 C 2.792428 2.418314 1.396214 0.000000 5 C 2.418314 2.792428 2.418314 1.396214 0.000000 6 C 1.396214 2.418314 2.792428 2.418314 1.396214 7 H 1.086056 2.155295 3.402478 3.878484 3.402478 8 H 2.155295 1.086056 2.155295 3.402478 3.878484 9 H 3.402478 2.155295 1.086056 2.155295 3.402478 10 H 3.878484 3.402478 2.155295 1.086056 2.155295 11 H 3.402478 3.878484 3.402478 2.155295 1.086056 12 H 2.155295 3.402478 3.878484 3.402478 2.155295 6 7 8 9 10 6 C 0.000000 7 H 2.155295 0.000000 8 H 3.402478 2.482270 0.000000 9 H 3.878484 4.299418 2.482270 0.000000 10 H 3.402478 4.964540 4.299418 2.482270 0.000000 11 H 2.155295 4.299418 4.964540 4.299418 2.482270 12 H 1.086056 2.482270 4.299418 4.964540 4.299418 11 12 11 H 0.000000 12 H 2.482270 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396214 0.000000 2 6 0 1.209157 0.698107 0.000000 3 6 0 1.209157 -0.698107 0.000000 4 6 0 0.000000 -1.396214 0.000000 5 6 0 -1.209157 -0.698107 0.000000 6 6 0 -1.209157 0.698107 0.000000 7 1 0 0.000000 2.482270 0.000000 8 1 0 2.149709 1.241135 0.000000 9 1 0 2.149709 -1.241135 0.000000 10 1 0 0.000000 -2.482270 0.000000 11 1 0 -2.149709 -1.241135 0.000000 12 1 0 -2.149709 1.241135 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6906572 5.6906572 2.8453286 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 26 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 26 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2633398508 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+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= 120 RedAO= T EigKep= 4.39D-04 NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 6 9 6 9 26 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (A1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=29961214. 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) = -232.258213894 A.U. after 11 cycles NFock= 11 Conv=0.41D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18793 -10.18767 -10.18767 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18685 -0.84676 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41657 -0.35998 -0.33962 -0.33962 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09118 0.14517 0.14517 Alpha virt. eigenvalues -- 0.16189 0.18187 0.18187 0.19074 0.30072 Alpha virt. eigenvalues -- 0.30072 0.31820 0.31820 0.46727 0.52697 Alpha virt. eigenvalues -- 0.54832 0.55037 0.56113 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60124 0.60155 0.60155 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66713 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82631 0.84429 0.84429 0.92465 0.93700 Alpha virt. eigenvalues -- 0.93700 0.95844 1.07891 1.07891 1.12963 Alpha virt. eigenvalues -- 1.12963 1.20178 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42837 1.42837 1.43162 1.43162 Alpha virt. eigenvalues -- 1.75003 1.75782 1.81487 1.88211 1.92377 Alpha virt. eigenvalues -- 1.92377 1.96912 1.96912 1.97802 1.97802 Alpha virt. eigenvalues -- 2.02382 2.07416 2.07416 2.29652 2.29652 Alpha virt. eigenvalues -- 2.35668 2.35668 2.36699 2.41103 2.41497 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44331 2.49464 2.49464 Alpha virt. eigenvalues -- 2.52597 2.59336 2.60038 2.60038 2.65785 Alpha virt. eigenvalues -- 2.77196 2.81147 2.81147 3.04930 3.04930 Alpha virt. eigenvalues -- 3.19263 3.23530 3.24817 3.24817 3.39477 Alpha virt. eigenvalues -- 3.50925 3.50925 3.95288 4.13045 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803183 0.549521 -0.035800 -0.040520 -0.035800 0.549521 2 C 0.549521 4.803183 0.549521 -0.035800 -0.040520 -0.035800 3 C -0.035800 0.549521 4.803183 0.549521 -0.035800 -0.040520 4 C -0.040520 -0.035800 0.549521 4.803183 0.549521 -0.035800 5 C -0.035800 -0.040520 -0.035800 0.549521 4.803183 0.549521 6 C 0.549521 -0.035800 -0.040520 -0.035800 0.549521 4.803183 7 H 0.368563 -0.042251 0.004829 0.000600 0.004829 -0.042251 8 H -0.042251 0.368563 -0.042251 0.004829 0.000600 0.004829 9 H 0.004829 -0.042251 0.368563 -0.042251 0.004829 0.000600 10 H 0.000600 0.004829 -0.042251 0.368563 -0.042251 0.004829 11 H 0.004829 0.000600 0.004829 -0.042251 0.368563 -0.042251 12 H -0.042251 0.004829 0.000600 0.004829 -0.042251 0.368563 7 8 9 10 11 12 1 C 0.368563 -0.042251 0.004829 0.000600 0.004829 -0.042251 2 C -0.042251 0.368563 -0.042251 0.004829 0.000600 0.004829 3 C 0.004829 -0.042251 0.368563 -0.042251 0.004829 0.000600 4 C 0.000600 0.004829 -0.042251 0.368563 -0.042251 0.004829 5 C 0.004829 0.000600 0.004829 -0.042251 0.368563 -0.042251 6 C -0.042251 0.004829 0.000600 0.004829 -0.042251 0.368563 7 H 0.634530 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634530 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634530 -0.006454 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006454 0.634530 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634530 -0.006454 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006454 0.634530 Mulliken charges: 1 1 C -0.084424 2 C -0.084424 3 C -0.084424 4 C -0.084424 5 C -0.084424 6 C -0.084424 7 H 0.084424 8 H 0.084424 9 H 0.084424 10 H 0.084424 11 H 0.084424 12 H 0.084424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 458.0809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4724 YY= -31.4724 ZZ= -38.5316 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3531 YY= 2.3531 ZZ= -4.7061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6798 YYYY= -270.6798 ZZZZ= -39.8994 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2266 XXZZ= -60.4107 YYZZ= -60.4107 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032633398508D+02 E-N=-9.438980553225D+02 KE= 2.299464061385D+02 Symmetry AG KE= 7.407546839038D+01 Symmetry B1G KE= 3.748029488031D+01 Symmetry B2G KE= 2.235134227291D+00 Symmetry B3G KE= 2.235134227291D+00 Symmetry AU KE= 9.195187445327D-17 Symmetry B1U KE= 1.864562297540D+00 Symmetry B2U KE= 7.177692609583D+01 Symmetry B3U KE= 4.027888601990D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000075466 -0.000043570 0.000000000 2 6 0.000000000 -0.000087140 0.000000000 3 6 0.000075466 -0.000043570 0.000000000 4 6 0.000075466 0.000043570 0.000000000 5 6 0.000000000 0.000087140 0.000000000 6 6 -0.000075466 0.000043570 0.000000000 7 1 0.000175307 0.000101214 0.000000000 8 1 0.000000000 0.000202427 0.000000000 9 1 -0.000175307 0.000101214 0.000000000 10 1 -0.000175307 -0.000101214 0.000000000 11 1 0.000000000 -0.000202427 0.000000000 12 1 0.000175307 -0.000101214 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202427 RMS 0.000089973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202427 RMS 0.000077652 Search for a local minimum. Step number 1 out of a maximum of 64 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 --- 0.02139 0.02139 0.02139 0.02139 0.02139 Eigenvalues --- 0.02139 0.02139 0.02139 0.02139 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35272 0.35272 Eigenvalues --- 0.35272 0.35272 0.35272 0.35272 0.41954 Eigenvalues --- 0.41954 0.46254 0.46254 0.46254 0.46254 RFO step: Lambda=-8.69446361D-07 EMin= 2.13883457D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.24D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63846 0.00012 0.00000 0.00025 0.00025 2.63871 R2 2.63846 0.00012 0.00000 0.00025 0.00025 2.63871 R3 2.05235 0.00020 0.00000 0.00057 0.00057 2.05292 R4 2.63846 0.00012 0.00000 0.00025 0.00025 2.63871 R5 2.05235 0.00020 0.00000 0.00057 0.00057 2.05292 R6 2.63846 0.00012 0.00000 0.00025 0.00025 2.63871 R7 2.05235 0.00020 0.00000 0.00057 0.00057 2.05292 R8 2.63846 0.00012 0.00000 0.00025 0.00025 2.63871 R9 2.05235 0.00020 0.00000 0.00057 0.00057 2.05292 R10 2.63846 0.00012 0.00000 0.00025 0.00025 2.63871 R11 2.05235 0.00020 0.00000 0.00057 0.00057 2.05292 R12 2.05235 0.00020 0.00000 0.00057 0.00057 2.05292 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-4.347232D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3962 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3962 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3962 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0861 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209157 0.698107 0.000000 2 6 0 0.000000 1.396214 0.000000 3 6 0 -1.209157 0.698107 0.000000 4 6 0 -1.209157 -0.698107 0.000000 5 6 0 0.000000 -1.396214 0.000000 6 6 0 1.209157 -0.698107 0.000000 7 1 0 2.149709 1.241135 0.000000 8 1 0 0.000000 2.482270 0.000000 9 1 0 -2.149709 1.241135 0.000000 10 1 0 -2.149709 -1.241135 0.000000 11 1 0 0.000000 -2.482270 0.000000 12 1 0 2.149709 -1.241135 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396214 0.000000 3 C 2.418314 1.396214 0.000000 4 C 2.792428 2.418314 1.396214 0.000000 5 C 2.418314 2.792428 2.418314 1.396214 0.000000 6 C 1.396214 2.418314 2.792428 2.418314 1.396214 7 H 1.086056 2.155295 3.402478 3.878484 3.402478 8 H 2.155295 1.086056 2.155295 3.402478 3.878484 9 H 3.402478 2.155295 1.086056 2.155295 3.402478 10 H 3.878484 3.402478 2.155295 1.086056 2.155295 11 H 3.402478 3.878484 3.402478 2.155295 1.086056 12 H 2.155295 3.402478 3.878484 3.402478 2.155295 6 7 8 9 10 6 C 0.000000 7 H 2.155295 0.000000 8 H 3.402478 2.482270 0.000000 9 H 3.878484 4.299418 2.482270 0.000000 10 H 3.402478 4.964540 4.299418 2.482270 0.000000 11 H 2.155295 4.299418 4.964540 4.299418 2.482270 12 H 1.086056 2.482270 4.299418 4.964540 4.299418 11 12 11 H 0.000000 12 H 2.482270 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396214 0.000000 2 6 0 1.209157 0.698107 0.000000 3 6 0 1.209157 -0.698107 0.000000 4 6 0 0.000000 -1.396214 0.000000 5 6 0 -1.209157 -0.698107 0.000000 6 6 0 -1.209157 0.698107 0.000000 7 1 0 0.000000 2.482270 0.000000 8 1 0 2.149709 1.241135 0.000000 9 1 0 2.149709 -1.241135 0.000000 10 1 0 0.000000 -2.482270 0.000000 11 1 0 -2.149709 -1.241135 0.000000 12 1 0 -2.149709 1.241135 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6906572 5.6906572 2.8453286 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|6-31G(d,p)|C6H6|JK1911|18-N ov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Benzene_symm_Opt| |0,1|C,1.20915697,0.6981071,0.|C,0.0000000018,1.3962142032,0.|C,-1.209 1569682,0.6981071032,0.|C,-1.20915697,-0.6981071,0.|C,-0.0000000018,-1 .3962142032,0.|C,1.2091569682,-0.6981071032,0.|H,2.1497089512,1.241135 0379,0.|H,0.0000000033,2.4822700814,0.|H,-2.1497089479,1.2411350436,0. |H,-2.1497089512,-1.2411350379,0.|H,-0.0000000033,-2.4822700814,0.|H,2 .1497089479,-1.2411350436,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF= -232.2582139|RMSD=4.056e-010|RMSF=8.997e-005|Dipole=0.,0.,0.|Quadrupol e=1.7494453,1.7494453,-3.4988906,0.,0.,0.|PG=D06H [3C2'(H1C1.C1H1)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:21:37 2013.