Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4256. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\benzene\benz ene optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- benzene optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.39499 0. C -1.2081 0.6975 0. C -1.2081 -0.6975 0. C 0. -1.39499 0. C 1.2081 -0.6975 0. C 1.2081 0.6975 0. H 0. 2.4946 0. H -2.16039 1.2473 0. H -2.16039 -1.2473 0. H 0. -2.4946 0. H 2.16039 -1.2473 0. H 2.16039 1.2473 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.395 estimate D2E/DX2 ! ! R2 R(1,6) 1.395 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.395 estimate D2E/DX2 ! ! R5 R(2,8) 1.0996 estimate D2E/DX2 ! ! R6 R(3,4) 1.395 estimate D2E/DX2 ! ! R7 R(3,9) 1.0996 estimate D2E/DX2 ! ! R8 R(4,5) 1.395 estimate D2E/DX2 ! ! R9 R(4,10) 1.0996 estimate D2E/DX2 ! ! R10 R(5,6) 1.395 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 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 0.000000 1.394991 0.000000 2 6 0 -1.208097 0.697495 0.000000 3 6 0 -1.208097 -0.697495 0.000000 4 6 0 0.000000 -1.394991 0.000000 5 6 0 1.208097 -0.697495 0.000000 6 6 0 1.208097 0.697495 0.000000 7 1 0 0.000000 2.494601 0.000000 8 1 0 -2.160388 1.247300 0.000000 9 1 0 -2.160388 -1.247300 0.000000 10 1 0 0.000000 -2.494601 0.000000 11 1 0 2.160388 -1.247300 0.000000 12 1 0 2.160388 1.247300 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394991 0.000000 3 C 2.416195 1.394991 0.000000 4 C 2.789981 2.416195 1.394991 0.000000 5 C 2.416195 2.789981 2.416195 1.394991 0.000000 6 C 1.394991 2.416195 2.789981 2.416195 1.394991 7 H 1.099610 2.165430 3.413060 3.889592 3.413060 8 H 2.165430 1.099610 2.165430 3.413060 3.889592 9 H 3.413060 2.165430 1.099610 2.165430 3.413060 10 H 3.889592 3.413060 2.165430 1.099610 2.165430 11 H 3.413060 3.889592 3.413060 2.165430 1.099610 12 H 2.165430 3.413060 3.889592 3.413060 2.165430 6 7 8 9 10 6 C 0.000000 7 H 2.165430 0.000000 8 H 3.413060 2.494601 0.000000 9 H 3.889592 4.320776 2.494601 0.000000 10 H 3.413060 4.989202 4.320776 2.494601 0.000000 11 H 2.165430 4.320776 4.989202 4.320776 2.494601 12 H 1.099610 2.494601 4.320776 4.989202 4.320776 11 12 11 H 0.000000 12 H 2.494601 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 1.394991 0.000000 2 6 0 1.208097 0.697495 0.000000 3 6 0 1.208097 -0.697495 0.000000 4 6 0 0.000000 -1.394991 0.000000 5 6 0 -1.208097 -0.697495 0.000000 6 6 0 -1.208097 0.697495 0.000000 7 1 0 0.000000 2.494601 0.000000 8 1 0 2.160388 1.247300 0.000000 9 1 0 2.160388 -1.247300 0.000000 10 1 0 0.000000 -2.494601 0.000000 11 1 0 -2.160388 -1.247300 0.000000 12 1 0 -2.160388 1.247300 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6866486 5.6866486 2.8433243 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 203.0352978423 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=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. 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) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2U) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (A1G) (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) (A1G) (B2U) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (E2U) (E2U) (A2G) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -232.257533647 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -V/T= 2.0105 ********************************************************************** 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) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2G) (E2G) (E2U) (E2U) (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) (E2U) (E2U) (A2G) (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 -- -10.18955 -10.18928 -10.18928 -10.18872 -10.18872 Alpha occ. eigenvalues -- -10.18845 -0.84761 -0.73971 -0.73971 -0.59595 Alpha occ. eigenvalues -- -0.59595 -0.51589 -0.45423 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41518 -0.36089 -0.33862 -0.33862 -0.24751 Alpha occ. eigenvalues -- -0.24751 Alpha virt. eigenvalues -- 0.00266 0.00266 0.08636 0.14126 0.14126 Alpha virt. eigenvalues -- 0.16239 0.17958 0.17958 0.18681 0.29989 Alpha virt. eigenvalues -- 0.29989 0.31908 0.31908 0.46637 0.52632 Alpha virt. eigenvalues -- 0.54782 0.55102 0.56222 0.59294 0.60076 Alpha virt. eigenvalues -- 0.60076 0.60084 0.60084 0.62383 0.62383 Alpha virt. eigenvalues -- 0.66653 0.66653 0.74180 0.81178 0.81178 Alpha virt. eigenvalues -- 0.82135 0.83694 0.83694 0.91678 0.93744 Alpha virt. eigenvalues -- 0.93744 0.95812 1.08054 1.08054 1.12990 Alpha virt. eigenvalues -- 1.12990 1.20098 1.26111 1.30051 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42585 1.42585 1.42914 1.42914 Alpha virt. eigenvalues -- 1.74102 1.76078 1.80543 1.87584 1.90680 Alpha virt. eigenvalues -- 1.90680 1.97195 1.97195 1.97924 1.97924 Alpha virt. eigenvalues -- 2.02762 2.07663 2.07663 2.29609 2.29609 Alpha virt. eigenvalues -- 2.34429 2.34429 2.35491 2.39944 2.40328 Alpha virt. eigenvalues -- 2.40328 2.44636 2.44636 2.48731 2.48731 Alpha virt. eigenvalues -- 2.50802 2.58538 2.58538 2.60300 2.65987 Alpha virt. eigenvalues -- 2.75521 2.80103 2.80103 3.03123 3.03123 Alpha virt. eigenvalues -- 3.18490 3.20485 3.21867 3.21867 3.37166 Alpha virt. eigenvalues -- 3.48298 3.48298 3.93339 4.13215 4.16288 Alpha virt. eigenvalues -- 4.16288 4.43753 4.43753 4.82383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804143 0.550058 -0.036550 -0.040337 -0.036550 0.550058 2 C 0.550058 4.804143 0.550058 -0.036550 -0.040337 -0.036550 3 C -0.036550 0.550058 4.804143 0.550058 -0.036550 -0.040337 4 C -0.040337 -0.036550 0.550058 4.804143 0.550058 -0.036550 5 C -0.036550 -0.040337 -0.036550 0.550058 4.804143 0.550058 6 C 0.550058 -0.036550 -0.040337 -0.036550 0.550058 4.804143 7 H 0.366791 -0.041298 0.004698 0.000583 0.004698 -0.041298 8 H -0.041298 0.366791 -0.041298 0.004698 0.000583 0.004698 9 H 0.004698 -0.041298 0.366791 -0.041298 0.004698 0.000583 10 H 0.000583 0.004698 -0.041298 0.366791 -0.041298 0.004698 11 H 0.004698 0.000583 0.004698 -0.041298 0.366791 -0.041298 12 H -0.041298 0.004698 0.000583 0.004698 -0.041298 0.366791 7 8 9 10 11 12 1 C 0.366791 -0.041298 0.004698 0.000583 0.004698 -0.041298 2 C -0.041298 0.366791 -0.041298 0.004698 0.000583 0.004698 3 C 0.004698 -0.041298 0.366791 -0.041298 0.004698 0.000583 4 C 0.000583 0.004698 -0.041298 0.366791 -0.041298 0.004698 5 C 0.004698 0.000583 0.004698 -0.041298 0.366791 -0.041298 6 C -0.041298 0.004698 0.000583 0.004698 -0.041298 0.366791 7 H 0.633836 -0.006331 -0.000180 0.000015 -0.000180 -0.006331 8 H -0.006331 0.633836 -0.006331 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006331 0.633836 -0.006331 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006331 0.633836 -0.006331 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006331 0.633836 -0.006331 12 H -0.006331 -0.000180 0.000015 -0.000180 -0.006331 0.633836 Mulliken charges: 1 1 C -0.084997 2 C -0.084997 3 C -0.084997 4 C -0.084997 5 C -0.084997 6 C -0.084997 7 H 0.084997 8 H 0.084997 9 H 0.084997 10 H 0.084997 11 H 0.084997 12 H 0.084997 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): = 459.0978 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= -31.5324 YY= -31.5324 ZZ= -38.6012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3563 YY= 2.3563 ZZ= -4.7125 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= -271.8093 YYYY= -271.8093 ZZZZ= -39.9808 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.6031 XXZZ= -60.7705 YYZZ= -60.7705 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.030352978423D+02 E-N=-9.433645496743D+02 KE= 2.298541419192D+02 Symmetry AG KE= 7.404404773976D+01 Symmetry B1G KE= 3.746037788427D+01 Symmetry B2G KE= 2.237711496368D+00 Symmetry B3G KE= 2.237711496368D+00 Symmetry AU KE=-2.132610089405D-16 Symmetry B1U KE= 1.866452487120D+00 Symmetry B2U KE= 7.173931772931D+01 Symmetry B3U KE= 4.026852308603D+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 0.000000000 0.009731959 0.000000000 2 6 -0.008428123 0.004865979 0.000000000 3 6 -0.008428123 -0.004865979 0.000000000 4 6 0.000000000 -0.009731959 0.000000000 5 6 0.008428123 -0.004865979 0.000000000 6 6 0.008428123 0.004865979 0.000000000 7 1 0.000000000 -0.008667381 0.000000000 8 1 0.007506172 -0.004333690 0.000000000 9 1 0.007506172 0.004333690 0.000000000 10 1 0.000000000 0.008667381 0.000000000 11 1 -0.007506172 0.004333690 0.000000000 12 1 -0.007506172 -0.004333690 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009731959 RMS 0.005320315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008667381 RMS 0.002910838 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.33725 0.42118 Eigenvalues --- 0.42118 0.46461 0.46461 0.46461 0.46461 RFO step: Lambda=-1.34579050D-03 EMin= 2.15501956D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00780826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63615 0.00106 0.00000 0.00228 0.00228 2.63844 R2 2.63615 0.00106 0.00000 0.00228 0.00228 2.63844 R3 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R4 2.63615 0.00106 0.00000 0.00228 0.00228 2.63844 R5 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R6 2.63615 0.00106 0.00000 0.00228 0.00228 2.63844 R7 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R8 2.63615 0.00106 0.00000 0.00228 0.00228 2.63844 R9 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R10 2.63615 0.00106 0.00000 0.00228 0.00228 2.63844 R11 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R12 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 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 0.008667 0.000015 NO RMS Force 0.002911 0.000010 NO Maximum Displacement 0.023313 0.000060 NO RMS Displacement 0.007808 0.000040 NO Predicted change in Energy=-6.755618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396200 0.000000 2 6 0 -1.209144 0.698100 0.000000 3 6 0 -1.209144 -0.698100 0.000000 4 6 0 0.000000 -1.396200 0.000000 5 6 0 1.209144 -0.698100 0.000000 6 6 0 1.209144 0.698100 0.000000 7 1 0 0.000000 2.482264 0.000000 8 1 0 -2.149704 1.241132 0.000000 9 1 0 -2.149704 -1.241132 0.000000 10 1 0 0.000000 -2.482264 0.000000 11 1 0 2.149704 -1.241132 0.000000 12 1 0 2.149704 1.241132 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396200 0.000000 3 C 2.418289 1.396200 0.000000 4 C 2.792399 2.418289 1.396200 0.000000 5 C 2.418289 2.792399 2.418289 1.396200 0.000000 6 C 1.396200 2.418289 2.792399 2.418289 1.396200 7 H 1.086065 2.155289 3.402462 3.878464 3.402462 8 H 2.155289 1.086065 2.155289 3.402462 3.878464 9 H 3.402462 2.155289 1.086065 2.155289 3.402462 10 H 3.878464 3.402462 2.155289 1.086065 2.155289 11 H 3.402462 3.878464 3.402462 2.155289 1.086065 12 H 2.155289 3.402462 3.878464 3.402462 2.155289 6 7 8 9 10 6 C 0.000000 7 H 2.155289 0.000000 8 H 3.402462 2.482264 0.000000 9 H 3.878464 4.299408 2.482264 0.000000 10 H 3.402462 4.964528 4.299408 2.482264 0.000000 11 H 2.155289 4.299408 4.964528 4.299408 2.482264 12 H 1.086065 2.482264 4.299408 4.964528 4.299408 11 12 11 H 0.000000 12 H 2.482264 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 1.396200 0.000000 2 6 0 1.209144 0.698100 0.000000 3 6 0 1.209144 -0.698100 0.000000 4 6 0 0.000000 -1.396200 0.000000 5 6 0 -1.209144 -0.698100 0.000000 6 6 0 -1.209144 0.698100 0.000000 7 1 0 0.000000 2.482264 0.000000 8 1 0 2.149704 1.241132 0.000000 9 1 0 2.149704 -1.241132 0.000000 10 1 0 0.000000 -2.482264 0.000000 11 1 0 -2.149704 -1.241132 0.000000 12 1 0 -2.149704 1.241132 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6907564 5.6907564 2.8453782 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 203.2648899178 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\benzene\benzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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 (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=29961214. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -232.258201584 A.U. after 8 cycles NFock= 8 Conv=0.38D-09 -V/T= 2.0101 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 0.000000000 -0.000053977 0.000000000 2 6 0.000046746 -0.000026989 0.000000000 3 6 0.000046746 0.000026989 0.000000000 4 6 0.000000000 0.000053977 0.000000000 5 6 -0.000046746 0.000026989 0.000000000 6 6 -0.000046746 -0.000026989 0.000000000 7 1 0.000000000 0.000193349 0.000000000 8 1 -0.000167445 0.000096675 0.000000000 9 1 -0.000167445 -0.000096675 0.000000000 10 1 0.000000000 -0.000193349 0.000000000 11 1 0.000167445 -0.000096675 0.000000000 12 1 0.000167445 0.000096675 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193349 RMS 0.000081953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193349 RMS 0.000079448 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.68D-04 DEPred=-6.76D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 5.0454D-01 1.8885D-01 Trust test= 9.89D-01 RLast= 6.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.34638 0.42125 Eigenvalues --- 0.42125 0.46354 0.46461 0.46461 0.46461 RFO step: Lambda=-3.25873022D-07 EMin= 2.15501956D-02 Quartic linear search produced a step of -0.01948. Iteration 1 RMS(Cart)= 0.00029383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.92D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00014 -0.00004 0.00034 0.00030 2.63873 R2 2.63844 0.00014 -0.00004 0.00034 0.00030 2.63873 R3 2.05236 0.00019 0.00050 0.00004 0.00053 2.05290 R4 2.63844 0.00014 -0.00004 0.00034 0.00030 2.63873 R5 2.05236 0.00019 0.00050 0.00004 0.00053 2.05290 R6 2.63844 0.00014 -0.00004 0.00034 0.00030 2.63873 R7 2.05236 0.00019 0.00050 0.00004 0.00053 2.05290 R8 2.63844 0.00014 -0.00004 0.00034 0.00030 2.63873 R9 2.05236 0.00019 0.00050 0.00004 0.00053 2.05290 R10 2.63844 0.00014 -0.00004 0.00034 0.00030 2.63873 R11 2.05236 0.00019 0.00050 0.00004 0.00053 2.05290 R12 2.05236 0.00019 0.00050 0.00004 0.00053 2.05290 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 0.000193 0.000015 NO RMS Force 0.000079 0.000010 NO Maximum Displacement 0.000830 0.000060 NO RMS Displacement 0.000294 0.000040 NO Predicted change in Energy=-4.437840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396356 0.000000 2 6 0 -1.209280 0.698178 0.000000 3 6 0 -1.209280 -0.698178 0.000000 4 6 0 0.000000 -1.396356 0.000000 5 6 0 1.209280 -0.698178 0.000000 6 6 0 1.209280 0.698178 0.000000 7 1 0 0.000000 2.482704 0.000000 8 1 0 -2.150084 1.241352 0.000000 9 1 0 -2.150084 -1.241352 0.000000 10 1 0 0.000000 -2.482704 0.000000 11 1 0 2.150084 -1.241352 0.000000 12 1 0 2.150084 1.241352 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396356 0.000000 3 C 2.418560 1.396356 0.000000 4 C 2.792713 2.418560 1.396356 0.000000 5 C 2.418560 2.792713 2.418560 1.396356 0.000000 6 C 1.396356 2.418560 2.792713 2.418560 1.396356 7 H 1.086347 2.155664 3.402994 3.879060 3.402994 8 H 2.155664 1.086347 2.155664 3.402994 3.879060 9 H 3.402994 2.155664 1.086347 2.155664 3.402994 10 H 3.879060 3.402994 2.155664 1.086347 2.155664 11 H 3.402994 3.879060 3.402994 2.155664 1.086347 12 H 2.155664 3.402994 3.879060 3.402994 2.155664 6 7 8 9 10 6 C 0.000000 7 H 2.155664 0.000000 8 H 3.402994 2.482704 0.000000 9 H 3.879060 4.300169 2.482704 0.000000 10 H 3.402994 4.965407 4.300169 2.482704 0.000000 11 H 2.155664 4.300169 4.965407 4.300169 2.482704 12 H 1.086347 2.482704 4.300169 4.965407 4.300169 11 12 11 H 0.000000 12 H 2.482704 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 1.396356 0.000000 2 6 0 1.209280 0.698178 0.000000 3 6 0 1.209280 -0.698178 0.000000 4 6 0 0.000000 -1.396356 0.000000 5 6 0 -1.209280 -0.698178 0.000000 6 6 0 -1.209280 0.698178 0.000000 7 1 0 0.000000 2.482704 0.000000 8 1 0 2.150084 1.241352 0.000000 9 1 0 2.150084 -1.241352 0.000000 10 1 0 0.000000 -2.482704 0.000000 11 1 0 -2.150084 -1.241352 0.000000 12 1 0 -2.150084 1.241352 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893247 5.6893247 2.8446623 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 203.2375443898 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\benzene\benzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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 (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) Keep R1 ints in memory in symmetry-blocked form, NReq=29961214. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.258201998 A.U. after 6 cycles NFock= 6 Conv=0.28D-09 -V/T= 2.0101 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 0.000000000 -0.000016097 0.000000000 2 6 0.000013940 -0.000008048 0.000000000 3 6 0.000013940 0.000008048 0.000000000 4 6 0.000000000 0.000016097 0.000000000 5 6 -0.000013940 0.000008048 0.000000000 6 6 -0.000013940 -0.000008048 0.000000000 7 1 0.000000000 -0.000002103 0.000000000 8 1 0.000001821 -0.000001052 0.000000000 9 1 0.000001821 0.000001052 0.000000000 10 1 0.000000000 0.000002103 0.000000000 11 1 -0.000001821 0.000001052 0.000000000 12 1 -0.000001821 -0.000001052 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016097 RMS 0.000006627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018200 RMS 0.000006107 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.14D-07 DEPred=-4.44D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.50D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.34875 0.42125 Eigenvalues --- 0.42125 0.46461 0.46461 0.46461 0.49338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95689 0.04311 Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63873 -0.00002 -0.00001 -0.00002 -0.00004 2.63869 R2 2.63873 -0.00002 -0.00001 -0.00002 -0.00004 2.63869 R3 2.05290 0.00000 -0.00002 0.00002 0.00000 2.05290 R4 2.63873 -0.00002 -0.00001 -0.00002 -0.00004 2.63869 R5 2.05290 0.00000 -0.00002 0.00002 0.00000 2.05290 R6 2.63873 -0.00002 -0.00001 -0.00002 -0.00004 2.63869 R7 2.05290 0.00000 -0.00002 0.00002 0.00000 2.05290 R8 2.63873 -0.00002 -0.00001 -0.00002 -0.00004 2.63869 R9 2.05290 0.00000 -0.00002 0.00002 0.00000 2.05290 R10 2.63873 -0.00002 -0.00001 -0.00002 -0.00004 2.63869 R11 2.05290 0.00000 -0.00002 0.00002 0.00000 2.05290 R12 2.05290 0.00000 -0.00002 0.00002 0.00000 2.05290 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 0.000018 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000040 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-2.043251D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396337 0.000000 2 6 0 -1.209263 0.698168 0.000000 3 6 0 -1.209263 -0.698168 0.000000 4 6 0 0.000000 -1.396337 0.000000 5 6 0 1.209263 -0.698168 0.000000 6 6 0 1.209263 0.698168 0.000000 7 1 0 0.000000 2.482682 0.000000 8 1 0 -2.150066 1.241341 0.000000 9 1 0 -2.150066 -1.241341 0.000000 10 1 0 0.000000 -2.482682 0.000000 11 1 0 2.150066 -1.241341 0.000000 12 1 0 2.150066 1.241341 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.418526 1.396337 0.000000 4 C 2.792674 2.418526 1.396337 0.000000 5 C 2.418526 2.792674 2.418526 1.396337 0.000000 6 C 1.396337 2.418526 2.792674 2.418526 1.396337 7 H 1.086345 2.155645 3.402959 3.879019 3.402959 8 H 2.155645 1.086345 2.155645 3.402959 3.879019 9 H 3.402959 2.155645 1.086345 2.155645 3.402959 10 H 3.879019 3.402959 2.155645 1.086345 2.155645 11 H 3.402959 3.879019 3.402959 2.155645 1.086345 12 H 2.155645 3.402959 3.879019 3.402959 2.155645 6 7 8 9 10 6 C 0.000000 7 H 2.155645 0.000000 8 H 3.402959 2.482682 0.000000 9 H 3.879019 4.300132 2.482682 0.000000 10 H 3.402959 4.965364 4.300132 2.482682 0.000000 11 H 2.155645 4.300132 4.965364 4.300132 2.482682 12 H 1.086345 2.482682 4.300132 4.965364 4.300132 11 12 11 H 0.000000 12 H 2.482682 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 1.396337 0.000000 2 6 0 1.209263 0.698168 0.000000 3 6 0 1.209263 -0.698168 0.000000 4 6 0 0.000000 -1.396337 0.000000 5 6 0 -1.209263 -0.698168 0.000000 6 6 0 -1.209263 0.698168 0.000000 7 1 0 0.000000 2.482682 0.000000 8 1 0 2.150066 1.241341 0.000000 9 1 0 2.150066 -1.241341 0.000000 10 1 0 0.000000 -2.482682 0.000000 11 1 0 -2.150066 -1.241341 0.000000 12 1 0 -2.150066 1.241341 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894714 5.6894714 2.8447357 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 203.2400176942 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\benzene\benzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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 (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) Keep R1 ints in memory in symmetry-blocked form, NReq=29961214. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.258202000 A.U. after 5 cycles NFock= 5 Conv=0.44D-09 -V/T= 2.0101 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 0.000000000 0.000001372 0.000000000 2 6 -0.000001188 0.000000686 0.000000000 3 6 -0.000001188 -0.000000686 0.000000000 4 6 0.000000000 -0.000001372 0.000000000 5 6 0.000001188 -0.000000686 0.000000000 6 6 0.000001188 0.000000686 0.000000000 7 1 0.000000000 -0.000000492 0.000000000 8 1 0.000000426 -0.000000246 0.000000000 9 1 0.000000426 0.000000246 0.000000000 10 1 0.000000000 0.000000492 0.000000000 11 1 -0.000000426 0.000000246 0.000000000 12 1 -0.000000426 -0.000000246 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000879 RMS 0.000000336 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.94D-09 DEPred=-2.04D-09 R= 9.50D-01 Trust test= 9.50D-01 RLast= 9.11D-05 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02155 0.02155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.35511 0.42125 Eigenvalues --- 0.42125 0.46461 0.46461 0.46461 0.51505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.92822 0.06867 0.00311 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.07D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 0.00000 0.00000 0.00000 0.00000 2.63870 R2 2.63869 0.00000 0.00000 0.00000 0.00000 2.63870 R3 2.05290 0.00000 0.00000 0.00000 0.00000 2.05289 R4 2.63869 0.00000 0.00000 0.00000 0.00000 2.63870 R5 2.05290 0.00000 0.00000 0.00000 0.00000 2.05289 R6 2.63869 0.00000 0.00000 0.00000 0.00000 2.63870 R7 2.05290 0.00000 0.00000 0.00000 0.00000 2.05289 R8 2.63869 0.00000 0.00000 0.00000 0.00000 2.63870 R9 2.05290 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.63869 0.00000 0.00000 0.00000 0.00000 2.63870 R11 2.05290 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05290 0.00000 0.00000 0.00000 0.00000 2.05289 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 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000002 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-6.700801D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0863 -DE/DX = 0.0 ! ! 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 0.000000 1.396337 0.000000 2 6 0 -1.209263 0.698168 0.000000 3 6 0 -1.209263 -0.698168 0.000000 4 6 0 0.000000 -1.396337 0.000000 5 6 0 1.209263 -0.698168 0.000000 6 6 0 1.209263 0.698168 0.000000 7 1 0 0.000000 2.482682 0.000000 8 1 0 -2.150066 1.241341 0.000000 9 1 0 -2.150066 -1.241341 0.000000 10 1 0 0.000000 -2.482682 0.000000 11 1 0 2.150066 -1.241341 0.000000 12 1 0 2.150066 1.241341 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.418526 1.396337 0.000000 4 C 2.792674 2.418526 1.396337 0.000000 5 C 2.418526 2.792674 2.418526 1.396337 0.000000 6 C 1.396337 2.418526 2.792674 2.418526 1.396337 7 H 1.086345 2.155645 3.402959 3.879019 3.402959 8 H 2.155645 1.086345 2.155645 3.402959 3.879019 9 H 3.402959 2.155645 1.086345 2.155645 3.402959 10 H 3.879019 3.402959 2.155645 1.086345 2.155645 11 H 3.402959 3.879019 3.402959 2.155645 1.086345 12 H 2.155645 3.402959 3.879019 3.402959 2.155645 6 7 8 9 10 6 C 0.000000 7 H 2.155645 0.000000 8 H 3.402959 2.482682 0.000000 9 H 3.879019 4.300132 2.482682 0.000000 10 H 3.402959 4.965364 4.300132 2.482682 0.000000 11 H 2.155645 4.300132 4.965364 4.300132 2.482682 12 H 1.086345 2.482682 4.300132 4.965364 4.300132 11 12 11 H 0.000000 12 H 2.482682 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 1.396337 0.000000 2 6 0 1.209263 0.698168 0.000000 3 6 0 1.209263 -0.698168 0.000000 4 6 0 0.000000 -1.396337 0.000000 5 6 0 -1.209263 -0.698168 0.000000 6 6 0 -1.209263 0.698168 0.000000 7 1 0 0.000000 2.482682 0.000000 8 1 0 2.150066 1.241341 0.000000 9 1 0 2.150066 -1.241341 0.000000 10 1 0 0.000000 -2.482682 0.000000 11 1 0 -2.150066 -1.241341 0.000000 12 1 0 -2.150066 1.241341 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894714 5.6894714 2.8447357 ********************************************************************** 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 -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43852 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16183 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46728 0.52702 Alpha virt. eigenvalues -- 0.54815 0.55037 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62463 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95832 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92335 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35629 2.35629 2.36676 2.41072 2.41473 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81102 2.81102 3.04872 3.04872 Alpha virt. eigenvalues -- 3.19223 3.23463 3.24752 3.24752 3.39404 Alpha virt. eigenvalues -- 3.50854 3.50854 3.95209 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803309 0.549465 -0.035811 -0.040485 -0.035811 0.549465 2 C 0.549465 4.803309 0.549465 -0.035811 -0.040485 -0.035811 3 C -0.035811 0.549465 4.803309 0.549465 -0.035811 -0.040485 4 C -0.040485 -0.035811 0.549465 4.803309 0.549465 -0.035811 5 C -0.035811 -0.040485 -0.035811 0.549465 4.803309 0.549465 6 C 0.549465 -0.035811 -0.040485 -0.035811 0.549465 4.803309 7 H 0.368527 -0.042224 0.004823 0.000599 0.004823 -0.042224 8 H -0.042224 0.368527 -0.042224 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368527 -0.042224 0.004823 11 H 0.004823 0.000599 0.004823 -0.042224 0.368527 -0.042224 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368527 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042224 0.368527 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368527 -0.042224 0.004823 5 C 0.004823 0.000599 0.004823 -0.042224 0.368527 -0.042224 6 C -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 H 0.634474 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634474 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634474 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634474 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634474 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken charges: 1 1 C -0.084456 2 C -0.084456 3 C -0.084456 4 C -0.084456 5 C -0.084456 6 C -0.084456 7 H 0.084456 8 H 0.084456 9 H 0.084456 10 H 0.084456 11 H 0.084456 12 H 0.084456 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): = 458.1718 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= -31.4728 YY= -31.4728 ZZ= -38.5349 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3540 YY= 2.3540 ZZ= -4.7081 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= -270.7408 YYYY= -270.7408 ZZZZ= -39.9046 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2469 XXZZ= -60.4289 YYZZ= -60.4289 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032400176942D+02 E-N=-9.438479744996D+02 KE= 2.299421837081D+02 Symmetry AG KE= 7.407420094457D+01 Symmetry B1G KE= 3.747955422912D+01 Symmetry B2G KE= 2.235059323348D+00 Symmetry B3G KE= 2.235059323348D+00 Symmetry AU KE= 1.852427048707D-16 Symmetry B1U KE= 1.864646131260D+00 Symmetry B2U KE= 7.177573812635D+01 Symmetry B3U KE= 4.027792563008D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|C6H6|AM7412|09-M ar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine scf=conver=9||benzene optimisation||0,1|C,0.0000000027,1.3 963367914,0.|C,-1.2092631323,0.698168398,0.|C,-1.209263135,-0.69816839 34,0.|C,-0.0000000027,-1.3963367914,0.|C,1.2092631323,-0.698168398,0.| C,1.209263135,0.6981683934,0.|H,0.0000000048,2.4826821363,0.|H,-2.1500 657972,1.2413410723,0.|H,-2.150065802,-1.241341064,0.|H,-0.0000000048, -2.4826821363,0.|H,2.1500657972,-1.2413410723,0.|H,2.150065802,1.24134 1064,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=-232.258202|RMSD=4.40 1e-010|RMSF=5.950e-007|Dipole=0.,0.,0.|Quadrupole=1.7501726,1.7501726, -3.5003452,0.,0.,0.|PG=D06H [3C2'(H1C1.C1H1)]||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 17:39:53 2015.