Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 652. 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 22-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_c6h6_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=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=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- Benzene optimisation and frequency ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2081 0.6975 0. 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. H 2.16039 1.2473 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. 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 1.208097 0.697495 0.000000 2 6 0 0.000000 1.394991 0.000000 3 6 0 -1.208097 0.697495 0.000000 4 6 0 -1.208097 -0.697495 0.000000 5 6 0 0.000000 -1.394991 0.000000 6 6 0 1.208097 -0.697495 0.000000 7 1 0 2.160388 1.247300 0.000000 8 1 0 0.000000 2.494601 0.000000 9 1 0 -2.160388 1.247300 0.000000 10 1 0 -2.160388 -1.247300 0.000000 11 1 0 0.000000 -2.494601 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 203.0352987550 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=29961454. 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) = -232.257533646 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -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= 2.030352987550D+02 E-N=-9.433645521661D+02 KE= 2.298541421728D+02 Symmetry AG KE= 7.404404781434D+01 Symmetry B1G KE= 3.746037791100D+01 Symmetry B2G KE= 2.237711507498D+00 Symmetry B3G KE= 2.237711507498D+00 Symmetry AU KE=-3.092650435231D-16 Symmetry B1U KE= 1.866452497148D+00 Symmetry B2U KE= 7.173931778378D+01 Symmetry B3U KE= 4.026852315157D+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 0.008428141 0.004865989 0.000000000 2 6 0.000000000 0.009731979 0.000000000 3 6 -0.008428141 0.004865989 0.000000000 4 6 -0.008428141 -0.004865989 0.000000000 5 6 0.000000000 -0.009731979 0.000000000 6 6 0.008428141 -0.004865989 0.000000000 7 1 -0.007506177 -0.004333694 0.000000000 8 1 0.000000000 -0.008667387 0.000000000 9 1 0.007506178 -0.004333694 0.000000000 10 1 0.007506177 0.004333694 0.000000000 11 1 0.000000000 0.008667387 0.000000000 12 1 -0.007506178 0.004333694 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009731979 RMS 0.005320323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008667387 RMS 0.002910841 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=-1.34579284D-03 EMin= 2.15501969D-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 1.32D-11 for atom 11. 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 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.023313 0.001800 NO RMS Displacement 0.007808 0.001200 NO Predicted change in Energy=-6.755629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209144 0.698100 0.000000 2 6 0 0.000000 1.396200 0.000000 3 6 0 -1.209144 0.698100 0.000000 4 6 0 -1.209144 -0.698100 0.000000 5 6 0 0.000000 -1.396200 0.000000 6 6 0 1.209144 -0.698100 0.000000 7 1 0 2.149704 1.241132 0.000000 8 1 0 0.000000 2.482264 0.000000 9 1 0 -2.149704 1.241132 0.000000 10 1 0 -2.149704 -1.241132 0.000000 11 1 0 0.000000 -2.482264 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): 5.6907563 5.6907563 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 203.2648891861 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: "\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_c6h6_freq.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=29961454. 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) = -232.258201584 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -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 -0.000046755 -0.000026994 0.000000000 2 6 0.000000000 -0.000053988 0.000000000 3 6 0.000046755 -0.000026994 0.000000000 4 6 0.000046755 0.000026994 0.000000000 5 6 0.000000000 0.000053988 0.000000000 6 6 -0.000046755 0.000026994 0.000000000 7 1 0.000167449 0.000096677 0.000000000 8 1 0.000000000 0.000193354 0.000000000 9 1 -0.000167449 0.000096677 0.000000000 10 1 -0.000167449 -0.000096677 0.000000000 11 1 0.000000000 -0.000193354 0.000000000 12 1 0.000167449 -0.000096677 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193354 RMS 0.000081956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193354 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=-3.25852567D-07 EMin= 2.15501969D-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 4.67D-13 for atom 11. 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 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-4.437887D-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 1.209144 0.698100 0.000000 2 6 0 0.000000 1.396200 0.000000 3 6 0 -1.209144 0.698100 0.000000 4 6 0 -1.209144 -0.698100 0.000000 5 6 0 0.000000 -1.396200 0.000000 6 6 0 1.209144 -0.698100 0.000000 7 1 0 2.149704 1.241132 0.000000 8 1 0 0.000000 2.482264 0.000000 9 1 0 -2.149704 1.241132 0.000000 10 1 0 -2.149704 -1.241132 0.000000 11 1 0 0.000000 -2.482264 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): 5.6907563 5.6907563 2.8453782 ********************************************************************** 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 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41656 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33961 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09117 0.14517 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18187 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30073 0.31821 0.31821 0.46726 0.52701 Alpha virt. eigenvalues -- 0.54833 0.55040 0.56115 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60125 0.60153 0.60153 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66713 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84428 0.84428 0.92466 0.93700 Alpha virt. eigenvalues -- 0.93700 0.95845 1.07892 1.07892 1.12962 Alpha virt. eigenvalues -- 1.12962 1.20179 1.26174 1.30038 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42837 1.42837 1.43163 1.43163 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92376 1.96914 1.96914 1.97803 1.97803 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07417 2.29654 2.29654 Alpha virt. eigenvalues -- 2.35669 2.35669 2.36699 2.41103 2.41496 Alpha virt. eigenvalues -- 2.41496 2.44331 2.44331 2.49464 2.49464 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60037 2.65788 Alpha virt. eigenvalues -- 2.77196 2.81149 2.81149 3.04931 3.04931 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24815 3.39478 Alpha virt. eigenvalues -- 3.50924 3.50924 3.95290 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803174 0.549528 -0.035802 -0.040521 -0.035802 0.549528 2 C 0.549528 4.803174 0.549528 -0.035802 -0.040521 -0.035802 3 C -0.035802 0.549528 4.803174 0.549528 -0.035802 -0.040521 4 C -0.040521 -0.035802 0.549528 4.803174 0.549528 -0.035802 5 C -0.035802 -0.040521 -0.035802 0.549528 4.803174 0.549528 6 C 0.549528 -0.035802 -0.040521 -0.035802 0.549528 4.803174 7 H 0.368560 -0.042251 0.004829 0.000601 0.004829 -0.042251 8 H -0.042251 0.368560 -0.042251 0.004829 0.000601 0.004829 9 H 0.004829 -0.042251 0.368560 -0.042251 0.004829 0.000601 10 H 0.000601 0.004829 -0.042251 0.368560 -0.042251 0.004829 11 H 0.004829 0.000601 0.004829 -0.042251 0.368560 -0.042251 12 H -0.042251 0.004829 0.000601 0.004829 -0.042251 0.368560 7 8 9 10 11 12 1 C 0.368560 -0.042251 0.004829 0.000601 0.004829 -0.042251 2 C -0.042251 0.368560 -0.042251 0.004829 0.000601 0.004829 3 C 0.004829 -0.042251 0.368560 -0.042251 0.004829 0.000601 4 C 0.000601 0.004829 -0.042251 0.368560 -0.042251 0.004829 5 C 0.004829 0.000601 0.004829 -0.042251 0.368560 -0.042251 6 C -0.042251 0.004829 0.000601 0.004829 -0.042251 0.368560 7 H 0.634534 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634534 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634534 -0.006454 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006454 0.634534 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634534 -0.006454 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006454 0.634534 Mulliken charges: 1 1 C -0.084421 2 C -0.084421 3 C -0.084421 4 C -0.084421 5 C -0.084421 6 C -0.084421 7 H 0.084421 8 H 0.084421 9 H 0.084421 10 H 0.084421 11 H 0.084421 12 H 0.084421 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): = 458.0752 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= -31.4726 YY= -31.4726 ZZ= -38.5314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3529 YY= 2.3529 ZZ= -4.7058 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= -270.6776 YYYY= -270.6776 ZZZZ= -39.8989 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2259 XXZZ= -60.4098 YYZZ= -60.4098 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032648891861D+02 E-N=-9.439013140058D+02 KE= 2.299465810620D+02 Symmetry AG KE= 7.407549048695D+01 Symmetry B1G KE= 3.748031041156D+01 Symmetry B2G KE= 2.235114746970D+00 Symmetry B3G KE= 2.235114746970D+00 Symmetry AU KE= 4.500933999289D-17 Symmetry B1U KE= 1.864666356302D+00 Symmetry B2U KE= 7.177693565414D+01 Symmetry B3U KE= 4.027894865915D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d,p)|C6H6|SS6416|22-M ay-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Benzene optimisation and frequency||0,1|C,1.2091444074,0.6 980998522,0.|C,-0.0000000027,1.3961996998,0.|C,-1.2091444101,0.6980998 476,0.|C,-1.2091444074,-0.6980998522,0.|C,0.0000000027,-1.3961996998,0 .|C,1.2091444101,-0.6980998476,0.|H,2.149703864,1.2411321101,0.|H,-0.0 000000048,2.4822642119,0.|H,-2.1497038688,1.2411321018,0.|H,-2.1497038 64,-1.2411321101,0.|H,0.0000000048,-2.4822642119,0.|H,2.1497038688,-1. 2411321018,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=-232.2582016|RM SD=2.809e-009|RMSF=8.196e-005|Dipole=0.,0.,0.|Quadrupole=1.7493421,1.7 493421,-3.4986843,0.,0.,0.|PG=D06H [3C2'(H1C1.C1H1)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 16:54:40 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_c6h6_freq.chk" ---------------------------------- Benzene optimisation and frequency ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2091444074,0.6980998522,0. C,0,-0.0000000027,1.3961996998,0. C,0,-1.2091444101,0.6980998476,0. C,0,-1.2091444074,-0.6980998522,0. C,0,0.0000000027,-1.3961996998,0. C,0,1.2091444101,-0.6980998476,0. H,0,2.149703864,1.2411321101,0. H,0,-0.0000000048,2.4822642119,0. H,0,-2.1497038688,1.2411321018,0. H,0,-2.149703864,-1.2411321101,0. H,0,0.0000000048,-2.4822642119,0. H,0,2.1497038688,-1.2411321018,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3962 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3962 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3962 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0861 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3962 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.0 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.0 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.0 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209144 0.698100 0.000000 2 6 0 0.000000 1.396200 0.000000 3 6 0 -1.209144 0.698100 0.000000 4 6 0 -1.209144 -0.698100 0.000000 5 6 0 0.000000 -1.396200 0.000000 6 6 0 1.209144 -0.698100 0.000000 7 1 0 2.149704 1.241132 0.000000 8 1 0 0.000000 2.482264 0.000000 9 1 0 -2.149704 1.241132 0.000000 10 1 0 -2.149704 -1.241132 0.000000 11 1 0 0.000000 -2.482264 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): 5.6907563 5.6907563 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 203.2648891861 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: "\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_c6h6_freq.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 (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) Keep R1 ints in memory in symmetry-blocked form, NReq=29961454. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.258201584 A.U. after 1 cycles NFock= 1 Conv=0.50D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10774368D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=29903502. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.31D-14 1.11D-08 XBig12= 8.68D+01 5.70D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.31D-14 1.11D-08 XBig12= 3.13D+01 1.97D+00. 9 vectors produced by pass 2 Test12= 2.31D-14 1.11D-08 XBig12= 1.60D+00 3.19D-01. 9 vectors produced by pass 3 Test12= 2.31D-14 1.11D-08 XBig12= 2.93D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 2.31D-14 1.11D-08 XBig12= 2.52D-04 4.67D-03. 9 vectors produced by pass 5 Test12= 2.31D-14 1.11D-08 XBig12= 1.78D-06 3.69D-04. 8 vectors produced by pass 6 Test12= 2.31D-14 1.11D-08 XBig12= 8.04D-09 2.13D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 4.01D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.45D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84677 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41656 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33961 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09117 0.14517 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18187 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30073 0.31821 0.31821 0.46726 0.52701 Alpha virt. eigenvalues -- 0.54833 0.55040 0.56115 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60125 0.60153 0.60153 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66713 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84428 0.84428 0.92466 0.93700 Alpha virt. eigenvalues -- 0.93700 0.95845 1.07892 1.07892 1.12962 Alpha virt. eigenvalues -- 1.12962 1.20179 1.26174 1.30038 1.40667 Alpha virt. eigenvalues -- 1.40667 1.42837 1.42837 1.43163 1.43163 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92376 1.96914 1.96914 1.97803 1.97803 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07417 2.29654 2.29654 Alpha virt. eigenvalues -- 2.35669 2.35669 2.36699 2.41103 2.41496 Alpha virt. eigenvalues -- 2.41496 2.44331 2.44331 2.49464 2.49464 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60037 2.65788 Alpha virt. eigenvalues -- 2.77196 2.81149 2.81149 3.04931 3.04931 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24815 3.39478 Alpha virt. eigenvalues -- 3.50924 3.50924 3.95290 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803174 0.549528 -0.035802 -0.040521 -0.035802 0.549528 2 C 0.549528 4.803174 0.549528 -0.035802 -0.040521 -0.035802 3 C -0.035802 0.549528 4.803174 0.549528 -0.035802 -0.040521 4 C -0.040521 -0.035802 0.549528 4.803174 0.549528 -0.035802 5 C -0.035802 -0.040521 -0.035802 0.549528 4.803174 0.549528 6 C 0.549528 -0.035802 -0.040521 -0.035802 0.549528 4.803174 7 H 0.368560 -0.042251 0.004829 0.000601 0.004829 -0.042251 8 H -0.042251 0.368560 -0.042251 0.004829 0.000601 0.004829 9 H 0.004829 -0.042251 0.368560 -0.042251 0.004829 0.000601 10 H 0.000601 0.004829 -0.042251 0.368560 -0.042251 0.004829 11 H 0.004829 0.000601 0.004829 -0.042251 0.368560 -0.042251 12 H -0.042251 0.004829 0.000601 0.004829 -0.042251 0.368560 7 8 9 10 11 12 1 C 0.368560 -0.042251 0.004829 0.000601 0.004829 -0.042251 2 C -0.042251 0.368560 -0.042251 0.004829 0.000601 0.004829 3 C 0.004829 -0.042251 0.368560 -0.042251 0.004829 0.000601 4 C 0.000601 0.004829 -0.042251 0.368560 -0.042251 0.004829 5 C 0.004829 0.000601 0.004829 -0.042251 0.368560 -0.042251 6 C -0.042251 0.004829 0.000601 0.004829 -0.042251 0.368560 7 H 0.634534 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634534 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634534 -0.006454 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006454 0.634534 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634534 -0.006454 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006454 0.634534 Mulliken charges: 1 1 C -0.084421 2 C -0.084421 3 C -0.084421 4 C -0.084421 5 C -0.084421 6 C -0.084421 7 H 0.084421 8 H 0.084421 9 H 0.084421 10 H 0.084421 11 H 0.084421 12 H 0.084421 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 APT charges: 1 1 C -0.015244 2 C -0.015256 3 C -0.015256 4 C -0.015244 5 C -0.015256 6 C -0.015256 7 H 0.015258 8 H 0.015260 9 H 0.015260 10 H 0.015258 11 H 0.015260 12 H 0.015260 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000014 2 C 0.000004 3 C 0.000004 4 C 0.000014 5 C 0.000004 6 C 0.000004 Electronic spatial extent (au): = 458.0752 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= -31.4726 YY= -31.4726 ZZ= -38.5314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3529 YY= 2.3529 ZZ= -4.7058 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= -270.6776 YYYY= -270.6776 ZZZZ= -39.8989 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2259 XXZZ= -60.4099 YYZZ= -60.4099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032648891861D+02 E-N=-9.439013131166D+02 KE= 2.299465806542D+02 Symmetry AG KE= 7.407549037781D+01 Symmetry B1G KE= 3.748031036257D+01 Symmetry B2G KE= 2.235114718300D+00 Symmetry B3G KE= 2.235114718299D+00 Symmetry AU KE=-4.139091439079D-17 Symmetry B1U KE= 1.864666320619D+00 Symmetry B2U KE= 7.177693555911D+01 Symmetry B3U KE= 4.027894859748D+01 Exact polarizability: 71.763 0.000 71.764 0.000 0.000 21.423 Approx polarizability: 119.406 0.000 119.406 0.000 0.000 32.010 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.2058 -14.9379 -14.9379 -0.0055 -0.0055 -0.0006 Low frequencies --- 414.1053 414.1053 620.9429 Diagonal vibrational polarizability: 0.2794688 0.2794899 4.1574800 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E2U E2U E2G Frequencies -- 414.1053 414.1053 620.9429 Red. masses -- 2.9405 2.9405 6.0703 Frc consts -- 0.2971 0.2971 1.3790 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.15 0.12 0.23 0.00 2 6 0.00 0.00 -0.23 0.00 0.00 0.08 0.04 0.19 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.24 -0.32 0.16 0.00 4 6 0.00 0.00 0.19 0.00 0.00 0.15 -0.12 -0.23 0.00 5 6 0.00 0.00 -0.23 0.00 0.00 0.08 -0.04 -0.19 0.00 6 6 0.00 0.00 0.04 0.00 0.00 -0.24 0.32 -0.16 0.00 7 1 0.00 0.00 0.40 0.00 0.00 0.33 -0.17 0.23 0.00 8 1 0.00 0.00 -0.49 0.00 0.00 0.18 0.22 -0.12 0.00 9 1 0.00 0.00 0.09 0.00 0.00 -0.52 -0.29 0.21 0.00 10 1 0.00 0.00 0.40 0.00 0.00 0.33 0.17 -0.23 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 0.18 -0.22 0.12 0.00 12 1 0.00 0.00 0.09 0.00 0.00 -0.52 0.29 -0.21 0.00 4 5 6 E2G A2U B2G Frequencies -- 620.9429 693.2494 718.2881 Red. masses -- 6.0703 1.0848 3.8712 Frc consts -- 1.3790 0.3072 1.1768 IR Inten -- 0.0000 74.2465 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.28 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.32 0.12 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.03 0.16 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.10 0.28 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.32 -0.12 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.03 -0.16 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.14 -0.28 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.25 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.16 -0.16 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.14 0.28 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.25 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.16 0.16 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 864.2810 864.2810 973.8316 Red. masses -- 1.2476 1.2476 1.3596 Frc consts -- 0.5491 0.5491 0.7597 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.01 2 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.09 3 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.09 6 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.09 7 1 0.00 0.00 -0.02 0.00 0.00 0.57 0.00 0.00 -0.04 8 1 0.00 0.00 -0.50 0.00 0.00 0.27 0.00 0.00 0.51 9 1 0.00 0.00 -0.49 0.00 0.00 -0.30 0.00 0.00 -0.47 10 1 0.00 0.00 0.02 0.00 0.00 -0.57 0.00 0.00 -0.04 11 1 0.00 0.00 0.50 0.00 0.00 -0.27 0.00 0.00 0.51 12 1 0.00 0.00 0.49 0.00 0.00 0.30 0.00 0.00 -0.47 10 11 12 E2U B2G B1U Frequencies -- 973.8316 1012.5260 1017.8570 Red. masses -- 1.3596 1.2236 6.5560 Frc consts -- 0.7597 0.7391 4.0019 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.29 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.06 -0.25 -0.15 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.06 0.25 -0.15 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.29 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.06 -0.25 -0.15 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.06 0.25 -0.15 0.00 7 1 0.00 0.00 0.57 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.24 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.32 0.00 0.00 0.40 0.25 -0.14 0.00 10 1 0.00 0.00 0.57 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.32 0.00 0.00 -0.40 0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.9031 1066.3445 1066.3445 Red. masses -- 6.0150 1.6850 1.6850 Frc consts -- 3.6864 1.1289 1.1289 IR Inten -- 0.0000 3.4014 3.4006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.08 -0.01 0.00 -0.01 0.12 0.00 2 6 0.24 0.14 0.00 0.06 0.09 0.00 0.09 -0.02 0.00 3 6 0.24 -0.14 0.00 0.08 -0.08 0.00 -0.08 -0.04 0.00 4 6 0.00 -0.28 0.00 -0.08 -0.01 0.00 -0.01 0.12 0.00 5 6 -0.24 -0.14 0.00 0.06 0.09 0.00 0.09 -0.02 0.00 6 6 -0.24 0.14 0.00 0.08 -0.08 0.00 -0.08 -0.04 0.00 7 1 0.00 0.30 0.00 -0.54 -0.01 0.00 -0.06 0.13 0.00 8 1 0.26 0.15 0.00 -0.08 0.33 0.00 0.28 -0.34 0.00 9 1 0.26 -0.15 0.00 -0.01 -0.24 0.00 -0.29 -0.41 0.00 10 1 0.00 -0.30 0.00 -0.54 -0.01 0.00 -0.06 0.13 0.00 11 1 -0.26 -0.15 0.00 -0.08 0.33 0.00 0.28 -0.34 0.00 12 1 -0.26 0.15 0.00 -0.01 -0.24 0.00 -0.29 -0.41 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.2755 1202.2424 1202.2424 Red. masses -- 1.0793 1.1341 1.1341 Frc consts -- 0.8843 0.9658 0.9658 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 2 6 -0.02 0.03 0.00 -0.02 0.04 0.00 0.02 -0.03 0.00 3 6 -0.02 -0.03 0.00 0.00 0.01 0.00 0.03 0.05 0.00 4 6 0.03 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 5 6 -0.02 0.03 0.00 0.02 -0.04 0.00 -0.02 0.03 0.00 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.00 7 1 0.41 0.00 0.00 0.55 0.00 0.00 0.17 0.00 0.00 8 1 -0.20 0.35 0.00 -0.21 0.37 0.00 0.20 -0.33 0.00 9 1 -0.20 -0.35 0.00 0.06 0.11 0.00 0.28 0.49 0.00 10 1 0.41 0.00 0.00 -0.55 0.00 0.00 -0.17 0.00 0.00 11 1 -0.20 0.35 0.00 0.21 -0.37 0.00 -0.20 0.33 0.00 12 1 -0.20 -0.35 0.00 -0.06 -0.11 0.00 -0.28 -0.49 0.00 19 20 21 B2U A2G E1U Frequencies -- 1355.9974 1380.2638 1524.3646 Red. masses -- 6.7096 1.2476 2.0370 Frc consts -- 7.2689 1.4003 2.7888 IR Inten -- 0.0000 0.0000 6.6140 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 -0.06 0.00 0.00 -0.14 -0.03 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 0.00 0.13 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.06 -0.07 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 -0.14 -0.03 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 0.00 0.13 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.06 -0.07 0.00 7 1 -0.28 0.00 0.00 0.40 0.00 0.00 0.51 -0.04 0.00 8 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.27 -0.31 0.00 9 1 0.14 0.25 0.00 -0.20 -0.35 0.00 0.15 0.04 0.00 10 1 -0.28 0.00 0.00 -0.40 0.00 0.00 0.51 -0.04 0.00 11 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.27 -0.31 0.00 12 1 0.14 0.25 0.00 0.20 0.35 0.00 0.15 0.04 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.3646 1653.0161 1653.0161 Red. masses -- 2.0370 5.4003 5.4003 Frc consts -- 2.7888 8.6940 8.6940 IR Inten -- 6.6158 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.00 0.21 0.12 0.00 0.26 -0.09 0.00 2 6 -0.11 0.05 0.00 -0.06 -0.18 0.00 -0.20 0.24 0.00 3 6 0.09 0.12 0.00 0.18 0.27 0.00 0.11 -0.11 0.00 4 6 0.05 -0.09 0.00 -0.21 -0.12 0.00 -0.26 0.09 0.00 5 6 -0.11 0.05 0.00 0.06 0.18 0.00 0.20 -0.24 0.00 6 6 0.09 0.12 0.00 -0.18 -0.27 0.00 -0.11 0.11 0.00 7 1 -0.16 -0.11 0.00 -0.26 0.13 0.00 -0.33 -0.10 0.00 8 1 0.11 -0.36 0.00 -0.21 0.06 0.00 0.14 -0.36 0.00 9 1 -0.24 -0.47 0.00 -0.18 -0.37 0.00 0.17 -0.03 0.00 10 1 -0.16 -0.11 0.00 0.26 -0.13 0.00 0.33 0.10 0.00 11 1 0.11 -0.36 0.00 0.21 -0.06 0.00 -0.14 0.36 0.00 12 1 -0.24 -0.47 0.00 0.18 0.37 0.00 -0.17 0.03 0.00 25 26 27 B1U E2G E2G Frequencies -- 3174.3891 3183.9524 3183.9524 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4321 6.4960 6.4960 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 2 6 0.03 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.03 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.01 0.00 5 6 0.03 0.02 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 6 6 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.00 7 1 0.00 0.41 0.00 0.00 0.55 0.00 0.00 0.17 0.00 8 1 -0.35 -0.20 0.00 -0.36 -0.21 0.00 0.34 0.19 0.00 9 1 0.35 -0.20 0.00 -0.11 0.07 0.00 -0.49 0.28 0.00 10 1 0.00 0.41 0.00 0.00 -0.55 0.00 0.00 -0.17 0.00 11 1 -0.35 -0.20 0.00 0.36 0.21 0.00 -0.34 -0.19 0.00 12 1 0.35 -0.20 0.00 0.11 -0.07 0.00 0.49 -0.28 0.00 28 29 30 E1U E1U A1G Frequencies -- 3199.6089 3199.6089 3210.1960 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6065 6.6065 6.6772 IR Inten -- 46.5583 46.5536 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 2 6 0.03 0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 3 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 4 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 5 6 0.03 0.02 0.00 0.03 0.02 0.00 0.03 0.02 0.00 6 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 7 1 0.00 -0.55 0.00 0.00 0.17 0.00 0.00 0.41 0.00 8 1 -0.37 -0.21 0.00 -0.34 -0.20 0.00 0.35 0.20 0.00 9 1 0.11 -0.06 0.00 -0.49 0.28 0.00 0.35 -0.20 0.00 10 1 0.00 -0.55 0.00 0.00 0.17 0.00 0.00 -0.41 0.00 11 1 -0.37 -0.21 0.00 -0.34 -0.20 0.00 -0.35 -0.20 0.00 12 1 0.11 -0.06 0.00 -0.49 0.28 0.00 -0.35 0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.13556 317.13556 634.27112 X 0.78056 0.62508 0.00000 Y -0.62508 0.78056 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27311 0.27311 0.13656 Rotational constants (GHZ): 5.69076 5.69076 2.84538 Zero-point vibrational energy 264179.3 (Joules/Mol) 63.14036 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.80 595.80 893.40 893.40 997.43 (Kelvin) 1033.46 1243.51 1243.51 1401.12 1401.12 1456.80 1464.47 1467.41 1534.23 1534.23 1696.71 1729.76 1729.76 1950.98 1985.89 2193.22 2193.22 2378.32 2378.32 4567.23 4580.99 4580.99 4603.52 4603.52 4618.75 Zero-point correction= 0.100621 (Hartree/Particle) Thermal correction to Energy= 0.105011 Thermal correction to Enthalpy= 0.105956 Thermal correction to Gibbs Free Energy= 0.075504 Sum of electronic and zero-point Energies= -232.157581 Sum of electronic and thermal Energies= -232.153190 Sum of electronic and thermal Enthalpies= -232.152246 Sum of electronic and thermal Free Energies= -232.182698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.896 17.152 64.091 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.721 Vibrational 64.118 11.191 4.390 Vibration 1 0.778 1.440 0.912 Vibration 2 0.778 1.440 0.912 Q Log10(Q) Ln(Q) Total Bot 0.186484D-34 -34.729359 -79.967305 Total V=0 0.357101D+12 11.552791 26.601285 Vib (Bot) 0.913280D-46 -46.039396 -106.009627 Vib (Bot) 1 0.425924D+00 -0.370668 -0.853495 Vib (Bot) 2 0.425924D+00 -0.370668 -0.853495 Vib (V=0) 0.174886D+01 0.242755 0.558964 Vib (V=0) 1 0.115682D+01 0.063265 0.145674 Vib (V=0) 2 0.115682D+01 0.063265 0.145674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753438D+04 3.877048 8.927232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046750 -0.000026991 0.000000000 2 6 0.000000000 -0.000053982 0.000000000 3 6 0.000046750 -0.000026991 0.000000000 4 6 0.000046750 0.000026991 0.000000000 5 6 0.000000000 0.000053982 0.000000000 6 6 -0.000046750 0.000026991 0.000000000 7 1 0.000167443 0.000096673 0.000000000 8 1 0.000000000 0.000193347 0.000000000 9 1 -0.000167443 0.000096673 0.000000000 10 1 -0.000167443 -0.000096673 0.000000000 11 1 0.000000000 -0.000193347 0.000000000 12 1 0.000167443 -0.000096673 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193347 RMS 0.000081952 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193347 RMS 0.000079446 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01719 0.01719 0.01822 0.02378 0.02378 Eigenvalues --- 0.02686 0.02831 0.02831 0.02890 0.10833 Eigenvalues --- 0.11343 0.11343 0.12107 0.12764 0.12764 Eigenvalues --- 0.19307 0.19500 0.19500 0.28752 0.35712 Eigenvalues --- 0.35712 0.36020 0.36033 0.36033 0.36231 Eigenvalues --- 0.41844 0.41844 0.47440 0.47440 0.51546 Angle between quadratic step and forces= 9.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.52D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00014 0.00000 0.00026 0.00026 2.63870 R2 2.63844 0.00014 0.00000 0.00026 0.00026 2.63870 R3 2.05236 0.00019 0.00000 0.00053 0.00053 2.05289 R4 2.63844 0.00014 0.00000 0.00026 0.00026 2.63870 R5 2.05236 0.00019 0.00000 0.00053 0.00053 2.05289 R6 2.63844 0.00014 0.00000 0.00026 0.00026 2.63870 R7 2.05236 0.00019 0.00000 0.00053 0.00053 2.05289 R8 2.63844 0.00014 0.00000 0.00026 0.00026 2.63870 R9 2.05236 0.00019 0.00000 0.00053 0.00053 2.05289 R10 2.63844 0.00014 0.00000 0.00026 0.00026 2.63870 R11 2.05236 0.00019 0.00000 0.00053 0.00053 2.05289 R12 2.05236 0.00019 0.00000 0.00053 0.00053 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 0.000193 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-4.157602D-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 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d,p)|C6H6|SS6416|22-M ay-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Benzene optimisation and frequency||0,1|C,1.2091444074,0. 6980998522,0.|C,-0.0000000027,1.3961996998,0.|C,-1.2091444101,0.698099 8476,0.|C,-1.2091444074,-0.6980998522,0.|C,0.0000000027,-1.3961996998, 0.|C,1.2091444101,-0.6980998476,0.|H,2.149703864,1.2411321101,0.|H,-0. 0000000048,2.4822642119,0.|H,-2.1497038688,1.2411321018,0.|H,-2.149703 864,-1.2411321101,0.|H,0.0000000048,-2.4822642119,0.|H,2.1497038688,-1 .2411321018,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=-232.2582016|R MSD=5.039e-010|RMSF=8.195e-005|ZeroPoint=0.1006206|Thermal=0.1050114|D ipole=0.,0.,0.|DipoleDeriv=0.0807808,0.0854403,0.,0.0854403,-0.0178771 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.00004675,0.00002699,0.,0.,0.00005398,0.,-0.00004675,0.00002699,0.,-0. 00004675,-0.00002699,0.,0.,-0.00005398,0.,0.00004675,-0.00002699,0.,-0 .00016744,-0.00009667,0.,0.,-0.00019335,0.,0.00016744,-0.00009667,0.,0 .00016744,0.00009667,0.,0.,0.00019335,0.,-0.00016744,0.00009667,0.|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 16:55:05 2018.