Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/41915/Gau-26725.inp -scrdir=/tmp/webmo-5066/41915/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26726. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Jun-2012 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- C6H6 ---- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39679 B2 1.39679 B3 1.39679 B4 1.39679 B5 1.39679 B6 1.10311 B7 1.10311 B8 1.10311 B9 1.10311 B10 1.10311 B11 1.10311 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 -180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 estimate D2E/DX2 ! ! R2 R(1,6) 1.3968 estimate D2E/DX2 ! ! R3 R(1,12) 1.1031 estimate D2E/DX2 ! ! R4 R(2,3) 1.3968 estimate D2E/DX2 ! ! R5 R(2,11) 1.1031 estimate D2E/DX2 ! ! R6 R(3,4) 1.3968 estimate D2E/DX2 ! ! R7 R(3,10) 1.1031 estimate D2E/DX2 ! ! R8 R(4,5) 1.3968 estimate D2E/DX2 ! ! R9 R(4,9) 1.1031 estimate D2E/DX2 ! ! R10 R(5,6) 1.3968 estimate D2E/DX2 ! ! R11 R(5,8) 1.1031 estimate D2E/DX2 ! ! R12 R(6,7) 1.1031 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 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 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396794 3 6 0 1.209659 0.000000 2.095191 4 6 0 2.419318 0.000000 1.396794 5 6 0 2.419318 0.000000 0.000000 6 6 0 1.209659 0.000000 -0.698397 7 1 0 1.209659 0.000000 -1.801511 8 1 0 3.374643 0.000000 -0.551557 9 1 0 3.374643 0.000000 1.948351 10 1 0 1.209659 0.000000 3.198305 11 1 0 -0.955325 0.000000 1.948351 12 1 0 -0.955325 0.000000 -0.551557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396794 0.000000 3 C 2.419318 1.396794 0.000000 4 C 2.793588 2.419318 1.396794 0.000000 5 C 2.419318 2.793588 2.419318 1.396794 0.000000 6 C 1.396794 2.419318 2.793588 2.419318 1.396794 7 H 2.169958 3.419420 3.896702 3.419420 2.169958 8 H 3.419420 3.896702 3.419420 2.169958 1.103114 9 H 3.896702 3.419420 2.169958 1.103114 2.169958 10 H 3.419420 2.169958 1.103114 2.169958 3.419420 11 H 2.169958 1.103114 2.169958 3.419420 3.896702 12 H 1.103114 2.169958 3.419420 3.896702 3.419420 6 7 8 9 10 6 C 0.000000 7 H 1.103114 0.000000 8 H 2.169958 2.499908 0.000000 9 H 3.419420 4.329968 2.499908 0.000000 10 H 3.896702 4.999816 4.329968 2.499908 0.000000 11 H 3.419420 4.329968 4.999816 4.329968 2.499908 12 H 2.169958 2.499908 4.329968 4.999816 4.329968 11 12 11 H 0.000000 12 H 2.499908 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 1.396794 0.000000 2 6 0 1.209659 0.698397 0.000000 3 6 0 1.209659 -0.698397 0.000000 4 6 0 0.000000 -1.396794 0.000000 5 6 0 -1.209659 -0.698397 0.000000 6 6 0 -1.209659 0.698397 0.000000 7 1 0 -2.164984 1.249954 0.000000 8 1 0 -2.164984 -1.249954 0.000000 9 1 0 0.000000 -2.499908 0.000000 10 1 0 2.164984 -1.249954 0.000000 11 1 0 2.164984 1.249954 0.000000 12 1 0 0.000000 2.499908 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6699723 5.6699723 2.8349861 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.7156127260 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 NBFU= 23 16 5 7 5 7 23 16 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. 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. Keep R1 ints in memory in canonical form, NReq=14873401. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.247686314 A.U. after 10 cycles Convg = 0.8139D-08 -V/T = 2.0107 ********************************************************************** 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) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.19011 -10.18985 -10.18985 -10.18930 -10.18930 Alpha occ. eigenvalues -- -10.18903 -0.84654 -0.73907 -0.73907 -0.59563 Alpha occ. eigenvalues -- -0.59563 -0.51576 -0.45494 -0.43876 -0.41553 Alpha occ. eigenvalues -- -0.41553 -0.35999 -0.33920 -0.33920 -0.24682 Alpha occ. eigenvalues -- -0.24682 Alpha virt. eigenvalues -- 0.00322 0.00322 0.08511 0.14005 0.14005 Alpha virt. eigenvalues -- 0.16364 0.17874 0.17874 0.18521 0.30111 Alpha virt. eigenvalues -- 0.30111 0.31927 0.31927 0.47454 0.52661 Alpha virt. eigenvalues -- 0.54672 0.55065 0.56374 0.59327 0.60081 Alpha virt. eigenvalues -- 0.60081 0.60135 0.60135 0.62525 0.62525 Alpha virt. eigenvalues -- 0.66678 0.66678 0.74397 0.82894 0.82894 Alpha virt. eigenvalues -- 0.83422 0.85481 0.85481 0.92975 0.93904 Alpha virt. eigenvalues -- 0.93904 0.95628 1.08459 1.08459 1.14222 Alpha virt. eigenvalues -- 1.14222 1.19852 1.26114 1.39710 1.42839 Alpha virt. eigenvalues -- 1.42839 1.48666 1.48666 1.51613 1.51613 Alpha virt. eigenvalues -- 1.75190 1.78993 1.84166 1.88562 1.95470 Alpha virt. eigenvalues -- 1.95470 2.06392 2.06392 2.15190 2.15190 Alpha virt. eigenvalues -- 2.15337 2.15337 2.30878 2.30878 2.32217 Alpha virt. eigenvalues -- 2.53891 2.53891 2.65607 2.69651 2.69651 Alpha virt. eigenvalues -- 2.72227 2.72227 2.75279 3.01759 3.39757 Alpha virt. eigenvalues -- 4.08077 4.11403 4.11403 4.32681 4.32681 Alpha virt. eigenvalues -- 4.66179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849874 0.551778 -0.033124 -0.040273 -0.033124 0.551778 2 C 0.551778 4.849874 0.551778 -0.033124 -0.040273 -0.033124 3 C -0.033124 0.551778 4.849874 0.551778 -0.033124 -0.040273 4 C -0.040273 -0.033124 0.551778 4.849874 0.551778 -0.033124 5 C -0.033124 -0.040273 -0.033124 0.551778 4.849874 0.551778 6 C 0.551778 -0.033124 -0.040273 -0.033124 0.551778 4.849874 7 H -0.042363 0.004575 0.000556 0.004575 -0.042363 0.357007 8 H 0.004575 0.000556 0.004575 -0.042363 0.357007 -0.042363 9 H 0.000556 0.004575 -0.042363 0.357007 -0.042363 0.004575 10 H 0.004575 -0.042363 0.357007 -0.042363 0.004575 0.000556 11 H -0.042363 0.357007 -0.042363 0.004575 0.000556 0.004575 12 H 0.357007 -0.042363 0.004575 0.000556 0.004575 -0.042363 7 8 9 10 11 12 1 C -0.042363 0.004575 0.000556 0.004575 -0.042363 0.357007 2 C 0.004575 0.000556 0.004575 -0.042363 0.357007 -0.042363 3 C 0.000556 0.004575 -0.042363 0.357007 -0.042363 0.004575 4 C 0.004575 -0.042363 0.357007 -0.042363 0.004575 0.000556 5 C -0.042363 0.357007 -0.042363 0.004575 0.000556 0.004575 6 C 0.357007 -0.042363 0.004575 0.000556 0.004575 -0.042363 7 H 0.600713 -0.005635 -0.000170 0.000014 -0.000170 -0.005635 8 H -0.005635 0.600713 -0.005635 -0.000170 0.000014 -0.000170 9 H -0.000170 -0.005635 0.600713 -0.005635 -0.000170 0.000014 10 H 0.000014 -0.000170 -0.005635 0.600713 -0.005635 -0.000170 11 H -0.000170 0.000014 -0.000170 -0.005635 0.600713 -0.005635 12 H -0.005635 -0.000170 0.000014 -0.000170 -0.005635 0.600713 Mulliken atomic charges: 1 1 C -0.128896 2 C -0.128896 3 C -0.128896 4 C -0.128896 5 C -0.128896 6 C -0.128896 7 H 0.128896 8 H 0.128896 9 H 0.128896 10 H 0.128896 11 H 0.128896 12 H 0.128896 Sum of Mulliken atomic 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 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 460.2912 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= -31.4662 YY= -31.4662 ZZ= -38.7044 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4127 YY= 2.4127 ZZ= -4.8254 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= -271.9061 YYYY= -271.9061 ZZZZ= -40.1872 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.6354 XXZZ= -60.9128 YYZZ= -60.9128 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.027156127260D+02 E-N=-9.426568967120D+02 KE= 2.297934218082D+02 Symmetry AG KE= 7.402541712726D+01 Symmetry B1G KE= 3.744843960347D+01 Symmetry B2G KE= 2.238886652099D+00 Symmetry B3G KE= 2.238886652099D+00 Symmetry AU KE=-3.376208347691D-16 Symmetry B1U KE= 1.867186136580D+00 Symmetry B2U KE= 7.172095149798D+01 Symmetry B3U KE= 4.025365413868D+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 -0.008644761 0.000000000 -0.004991055 2 6 -0.008644761 0.000000000 0.004991055 3 6 0.000000000 0.000000000 0.009982110 4 6 0.008644761 0.000000000 0.004991055 5 6 0.008644761 0.000000000 -0.004991055 6 6 0.000000000 0.000000000 -0.009982110 7 1 0.000000000 0.000000000 0.010498732 8 1 -0.009092169 0.000000000 0.005249366 9 1 -0.009092169 0.000000000 -0.005249366 10 1 0.000000000 0.000000000 -0.010498732 11 1 0.009092169 0.000000000 -0.005249366 12 1 0.009092169 0.000000000 0.005249366 ------------------------------------------------------------------- Cartesian Forces: Max 0.010498732 RMS 0.005914190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010498732 RMS 0.003503812 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 --- 0.02131 0.02131 0.02131 0.02131 0.02131 Eigenvalues --- 0.02131 0.02131 0.02131 0.02131 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33340 0.33340 Eigenvalues --- 0.33340 0.33340 0.33340 0.33340 0.41877 Eigenvalues --- 0.41877 0.46156 0.46156 0.46156 0.46156 RFO step: Lambda=-1.97539114D-03 EMin= 2.13116497D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01081268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.24D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63956 -0.00052 0.00000 -0.00111 -0.00111 2.63844 R2 2.63956 -0.00052 0.00000 -0.00111 -0.00111 2.63844 R3 2.08458 -0.01050 0.00000 -0.03130 -0.03130 2.05328 R4 2.63956 -0.00052 0.00000 -0.00111 -0.00111 2.63844 R5 2.08458 -0.01050 0.00000 -0.03130 -0.03130 2.05328 R6 2.63956 -0.00052 0.00000 -0.00111 -0.00111 2.63844 R7 2.08458 -0.01050 0.00000 -0.03130 -0.03130 2.05328 R8 2.63956 -0.00052 0.00000 -0.00111 -0.00111 2.63844 R9 2.08458 -0.01050 0.00000 -0.03130 -0.03130 2.05328 R10 2.63956 -0.00052 0.00000 -0.00111 -0.00111 2.63844 R11 2.08458 -0.01050 0.00000 -0.03130 -0.03130 2.05328 R12 2.08458 -0.01050 0.00000 -0.03130 -0.03130 2.05328 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 0.010499 0.000450 NO RMS Force 0.003504 0.000300 NO Maximum Displacement 0.032419 0.001800 NO RMS Displacement 0.010813 0.001200 NO Predicted change in Energy=-9.935102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000511 0.000000 0.000295 2 6 0 0.000511 0.000000 1.396499 3 6 0 1.209659 0.000000 2.094601 4 6 0 2.418807 0.000000 1.396499 5 6 0 2.418807 0.000000 0.000295 6 6 0 1.209659 0.000000 -0.697807 7 1 0 1.209659 0.000000 -1.784356 8 1 0 3.359786 0.000000 -0.542979 9 1 0 3.359786 0.000000 1.939773 10 1 0 1.209659 0.000000 3.181150 11 1 0 -0.940468 0.000000 1.939773 12 1 0 -0.940468 0.000000 -0.542979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396204 0.000000 3 C 2.418297 1.396204 0.000000 4 C 2.792408 2.418297 1.396204 0.000000 5 C 2.418297 2.792408 2.418297 1.396204 0.000000 6 C 1.396204 2.418297 2.792408 2.418297 1.396204 7 H 2.155694 3.402922 3.878957 3.402922 2.155694 8 H 3.402922 3.878957 3.402922 2.155694 1.086549 9 H 3.878957 3.402922 2.155694 1.086549 2.155694 10 H 3.402922 2.155694 1.086549 2.155694 3.402922 11 H 2.155694 1.086549 2.155694 3.402922 3.878957 12 H 1.086549 2.155694 3.402922 3.878957 3.402922 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 2.155694 2.482753 0.000000 9 H 3.402922 4.300254 2.482753 0.000000 10 H 3.878957 4.965506 4.300254 2.482753 0.000000 11 H 3.402922 4.300254 4.965506 4.300254 2.482753 12 H 2.155694 2.482753 4.300254 4.965506 4.300254 11 12 11 H 0.000000 12 H 2.482753 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 1.396204 0.000000 2 6 0 1.209148 0.698102 0.000000 3 6 0 1.209148 -0.698102 0.000000 4 6 0 0.000000 -1.396204 0.000000 5 6 0 -1.209148 -0.698102 0.000000 6 6 0 -1.209148 0.698102 0.000000 7 1 0 -2.150127 1.241376 0.000000 8 1 0 -2.150127 -1.241376 0.000000 9 1 0 0.000000 -2.482753 0.000000 10 1 0 2.150127 -1.241376 0.000000 11 1 0 2.150127 1.241376 0.000000 12 1 0 0.000000 2.482753 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6902573 5.6902573 2.8451286 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2506729909 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 NBFU= 23 16 5 7 5 7 23 16 Initial guess read from the read-write file. 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) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=14872525. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.248658228 A.U. after 9 cycles Convg = 0.3574D-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 -0.000067577 0.000000000 -0.000039015 2 6 -0.000067577 0.000000000 0.000039015 3 6 0.000000000 0.000000000 0.000078031 4 6 0.000067577 0.000000000 0.000039015 5 6 0.000067577 0.000000000 -0.000039015 6 6 0.000000000 0.000000000 -0.000078031 7 1 0.000000000 0.000000000 -0.000326643 8 1 0.000282881 0.000000000 -0.000163322 9 1 0.000282881 0.000000000 0.000163322 10 1 0.000000000 0.000000000 0.000326643 11 1 -0.000282881 0.000000000 0.000163322 12 1 -0.000282881 0.000000000 -0.000163322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326643 RMS 0.000137104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000404674 RMS 0.000173351 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= -9.72D-04 DEPred=-9.94D-04 R= 9.78D-01 SS= 1.41D+00 RLast= 7.67D-02 DXNew= 5.0454D-01 2.3018D-01 Trust test= 9.78D-01 RLast= 7.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02131 0.02131 0.02131 0.02131 0.02131 Eigenvalues --- 0.02131 0.02131 0.02131 0.02131 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33340 0.33340 Eigenvalues --- 0.33340 0.33340 0.33340 0.34395 0.41874 Eigenvalues --- 0.41874 0.46156 0.46156 0.46156 0.46465 RFO step: Lambda=-1.84579376D-06 EMin= 2.13116497D-02 Quartic linear search produced a step of -0.03001. Iteration 1 RMS(Cart)= 0.00063868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.40D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00040 0.00003 0.00081 0.00085 2.63929 R2 2.63844 0.00040 0.00003 0.00081 0.00085 2.63929 R3 2.05328 0.00033 0.00094 -0.00007 0.00087 2.05415 R4 2.63844 0.00040 0.00003 0.00081 0.00085 2.63929 R5 2.05328 0.00033 0.00094 -0.00007 0.00087 2.05415 R6 2.63844 0.00040 0.00003 0.00081 0.00085 2.63929 R7 2.05328 0.00033 0.00094 -0.00007 0.00087 2.05415 R8 2.63844 0.00040 0.00003 0.00081 0.00085 2.63929 R9 2.05328 0.00033 0.00094 -0.00007 0.00087 2.05415 R10 2.63844 0.00040 0.00003 0.00081 0.00085 2.63929 R11 2.05328 0.00033 0.00094 -0.00007 0.00087 2.05415 R12 2.05328 0.00033 0.00094 -0.00007 0.00087 2.05415 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 0.000405 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001718 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-1.923235D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.3962 -DE/DX = 0.0004 ! ! R3 R(1,12) 1.0865 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.3962 -DE/DX = 0.0004 ! ! R5 R(2,11) 1.0865 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3962 -DE/DX = 0.0004 ! ! R7 R(3,10) 1.0865 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0004 ! ! R9 R(4,9) 1.0865 -DE/DX = 0.0003 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0004 ! ! R11 R(5,8) 1.0865 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000511 0.000000 0.000295 2 6 0 0.000511 0.000000 1.396499 3 6 0 1.209659 0.000000 2.094601 4 6 0 2.418807 0.000000 1.396499 5 6 0 2.418807 0.000000 0.000295 6 6 0 1.209659 0.000000 -0.697807 7 1 0 1.209659 0.000000 -1.784356 8 1 0 3.359786 0.000000 -0.542979 9 1 0 3.359786 0.000000 1.939773 10 1 0 1.209659 0.000000 3.181150 11 1 0 -0.940468 0.000000 1.939773 12 1 0 -0.940468 0.000000 -0.542979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396204 0.000000 3 C 2.418297 1.396204 0.000000 4 C 2.792408 2.418297 1.396204 0.000000 5 C 2.418297 2.792408 2.418297 1.396204 0.000000 6 C 1.396204 2.418297 2.792408 2.418297 1.396204 7 H 2.155694 3.402922 3.878957 3.402922 2.155694 8 H 3.402922 3.878957 3.402922 2.155694 1.086549 9 H 3.878957 3.402922 2.155694 1.086549 2.155694 10 H 3.402922 2.155694 1.086549 2.155694 3.402922 11 H 2.155694 1.086549 2.155694 3.402922 3.878957 12 H 1.086549 2.155694 3.402922 3.878957 3.402922 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 2.155694 2.482753 0.000000 9 H 3.402922 4.300254 2.482753 0.000000 10 H 3.878957 4.965506 4.300254 2.482753 0.000000 11 H 3.402922 4.300254 4.965506 4.300254 2.482753 12 H 2.155694 2.482753 4.300254 4.965506 4.300254 11 12 11 H 0.000000 12 H 2.482753 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 1.396204 0.000000 2 6 0 1.209148 0.698102 0.000000 3 6 0 1.209148 -0.698102 0.000000 4 6 0 0.000000 -1.396204 0.000000 5 6 0 -1.209148 -0.698102 0.000000 6 6 0 -1.209148 0.698102 0.000000 7 1 0 -2.150127 1.241376 0.000000 8 1 0 -2.150127 -1.241376 0.000000 9 1 0 0.000000 -2.482753 0.000000 10 1 0 2.150127 -1.241376 0.000000 11 1 0 2.150127 1.241376 0.000000 12 1 0 0.000000 2.482753 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6902573 5.6902573 2.8451286 ********************************************************************** 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) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18757 -10.18730 -10.18730 -10.18675 -10.18675 Alpha occ. eigenvalues -- -10.18648 -0.84652 -0.73995 -0.73995 -0.59758 Alpha occ. eigenvalues -- -0.59758 -0.51872 -0.45932 -0.43820 -0.41733 Alpha occ. eigenvalues -- -0.41733 -0.35952 -0.34028 -0.34028 -0.24633 Alpha occ. eigenvalues -- -0.24633 Alpha virt. eigenvalues -- 0.00372 0.00372 0.09088 0.14481 0.14481 Alpha virt. eigenvalues -- 0.16416 0.18202 0.18202 0.19049 0.30286 Alpha virt. eigenvalues -- 0.30286 0.31936 0.31936 0.47478 0.52730 Alpha virt. eigenvalues -- 0.54956 0.55039 0.56436 0.59250 0.60200 Alpha virt. eigenvalues -- 0.60200 0.60230 0.60230 0.62690 0.62690 Alpha virt. eigenvalues -- 0.66759 0.66759 0.74496 0.84030 0.84030 Alpha virt. eigenvalues -- 0.84147 0.86519 0.86519 0.93922 0.93922 Alpha virt. eigenvalues -- 0.94091 0.95836 1.08270 1.08270 1.14268 Alpha virt. eigenvalues -- 1.14268 1.20139 1.26191 1.39609 1.43680 Alpha virt. eigenvalues -- 1.43680 1.48712 1.48712 1.51545 1.51545 Alpha virt. eigenvalues -- 1.75704 1.79023 1.85784 1.89631 1.97424 Alpha virt. eigenvalues -- 1.97424 2.06672 2.06672 2.15194 2.15194 Alpha virt. eigenvalues -- 2.15505 2.15505 2.30992 2.30992 2.32218 Alpha virt. eigenvalues -- 2.54616 2.54616 2.65774 2.70650 2.70650 Alpha virt. eigenvalues -- 2.72239 2.72239 2.76046 3.01746 3.41175 Alpha virt. eigenvalues -- 4.08580 4.11796 4.11796 4.33054 4.33054 Alpha virt. eigenvalues -- 4.66637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848564 0.551654 -0.031911 -0.041008 -0.031911 0.551654 2 C 0.551654 4.848564 0.551654 -0.031911 -0.041008 -0.031911 3 C -0.031911 0.551654 4.848564 0.551654 -0.031911 -0.041008 4 C -0.041008 -0.031911 0.551654 4.848564 0.551654 -0.031911 5 C -0.031911 -0.041008 -0.031911 0.551654 4.848564 0.551654 6 C 0.551654 -0.031911 -0.041008 -0.031911 0.551654 4.848564 7 H -0.043844 0.004799 0.000581 0.004799 -0.043844 0.358955 8 H 0.004799 0.000581 0.004799 -0.043844 0.358955 -0.043844 9 H 0.000581 0.004799 -0.043844 0.358955 -0.043844 0.004799 10 H 0.004799 -0.043844 0.358955 -0.043844 0.004799 0.000581 11 H -0.043844 0.358955 -0.043844 0.004799 0.000581 0.004799 12 H 0.358955 -0.043844 0.004799 0.000581 0.004799 -0.043844 7 8 9 10 11 12 1 C -0.043844 0.004799 0.000581 0.004799 -0.043844 0.358955 2 C 0.004799 0.000581 0.004799 -0.043844 0.358955 -0.043844 3 C 0.000581 0.004799 -0.043844 0.358955 -0.043844 0.004799 4 C 0.004799 -0.043844 0.358955 -0.043844 0.004799 0.000581 5 C -0.043844 0.358955 -0.043844 0.004799 0.000581 0.004799 6 C 0.358955 -0.043844 0.004799 0.000581 0.004799 -0.043844 7 H 0.602200 -0.005894 -0.000183 0.000016 -0.000183 -0.005894 8 H -0.005894 0.602200 -0.005894 -0.000183 0.000016 -0.000183 9 H -0.000183 -0.005894 0.602200 -0.005894 -0.000183 0.000016 10 H 0.000016 -0.000183 -0.005894 0.602200 -0.005894 -0.000183 11 H -0.000183 0.000016 -0.000183 -0.005894 0.602200 -0.005894 12 H -0.005894 -0.000183 0.000016 -0.000183 -0.005894 0.602200 Mulliken atomic charges: 1 1 C -0.128489 2 C -0.128489 3 C -0.128489 4 C -0.128489 5 C -0.128489 6 C -0.128489 7 H 0.128489 8 H 0.128489 9 H 0.128489 10 H 0.128489 11 H 0.128489 12 H 0.128489 Sum of Mulliken atomic 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 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.0713 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= -31.4034 YY= -31.4034 ZZ= -38.5925 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3964 YY= 2.3964 ZZ= -4.7928 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= -270.0092 YYYY= -270.0092 ZZZZ= -40.0379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0031 XXZZ= -60.3265 YYZZ= -60.3265 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032506729909D+02 E-N=-9.438470723606D+02 KE= 2.299358725845D+02 Symmetry AG KE= 7.407122382497D+01 Symmetry B1G KE= 3.747672769901D+01 Symmetry B2G KE= 2.237169118472D+00 Symmetry B3G KE= 2.237169118472D+00 Symmetry AU KE= 2.995813316119D-16 Symmetry B1U KE= 1.865783445573D+00 Symmetry B2U KE= 7.177146177349D+01 Symmetry B3U KE= 4.027633760450D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.39620422 B2=1.39620422 B3=1.39620422 B4=1.39620422 B5=1.39620422 B6=1.08654855 B7=1.08654855 B8=1.08654855 B9=1.08654855 B10=1.08654855 B11=1.08654855 A1=120. A2=120. A3=120. A4=120. A5=120. A6=120. A7=120. A8=120. A9=120. A10=120. D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C6H6\BESSELMAN\20-Jun-2012\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H6\\0,1\C,0.0005107 659,0.,0.0002948908\C,0.0005107659,0.,1.3964991092\C,1.2096590879,0.,2 .0946012183\C,2.4188074098,0.,1.3964991092\C,2.4188074098,0.,0.0002948 908\C,1.2096590879,0.,-0.6978072183\H,1.2096590879,0.,-1.7843557687\H, 3.3597860569,0.,-0.5429793844\H,3.3597860569,0.,1.9397733844\H,1.20965 90879,0.,3.1811497687\H,-0.9404678812,0.,1.9397733844\H,-0.9404678812, 0.,-0.5429793844\\Version=EM64L-G09RevC.01\State=1-A1G\HF=-232.2486582 \RMSD=3.574e-09\RMSF=1.371e-04\Dipole=0.,0.,0.\Quadrupole=1.781658,-3. 563316,1.781658,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 17.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 20 09:29:09 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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: /tmp/webmo-5066/41915/Gau-26726.chk ---- C6H6 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0005107659,0.,0.0002948908 C,0,0.0005107659,0.,1.3964991092 C,0,1.2096590879,0.,2.0946012183 C,0,2.4188074098,0.,1.3964991092 C,0,2.4188074098,0.,0.0002948908 C,0,1.2096590879,0.,-0.6978072183 H,0,1.2096590879,0.,-1.7843557687 H,0,3.3597860569,0.,-0.5429793844 H,0,3.3597860569,0.,1.9397733844 H,0,1.2096590879,0.,3.1811497687 H,0,-0.9404678812,0.,1.9397733844 H,0,-0.9404678812,0.,-0.5429793844 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(1,12) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3962 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3962 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0865 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3962 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0865 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0865 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.0 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.0 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.0 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.0 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 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 0.000511 0.000000 0.000295 2 6 0 0.000511 0.000000 1.396499 3 6 0 1.209659 0.000000 2.094601 4 6 0 2.418807 0.000000 1.396499 5 6 0 2.418807 0.000000 0.000295 6 6 0 1.209659 0.000000 -0.697807 7 1 0 1.209659 0.000000 -1.784356 8 1 0 3.359786 0.000000 -0.542979 9 1 0 3.359786 0.000000 1.939773 10 1 0 1.209659 0.000000 3.181150 11 1 0 -0.940468 0.000000 1.939773 12 1 0 -0.940468 0.000000 -0.542979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396204 0.000000 3 C 2.418297 1.396204 0.000000 4 C 2.792408 2.418297 1.396204 0.000000 5 C 2.418297 2.792408 2.418297 1.396204 0.000000 6 C 1.396204 2.418297 2.792408 2.418297 1.396204 7 H 2.155694 3.402922 3.878957 3.402922 2.155694 8 H 3.402922 3.878957 3.402922 2.155694 1.086549 9 H 3.878957 3.402922 2.155694 1.086549 2.155694 10 H 3.402922 2.155694 1.086549 2.155694 3.402922 11 H 2.155694 1.086549 2.155694 3.402922 3.878957 12 H 1.086549 2.155694 3.402922 3.878957 3.402922 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 2.155694 2.482753 0.000000 9 H 3.402922 4.300254 2.482753 0.000000 10 H 3.878957 4.965506 4.300254 2.482753 0.000000 11 H 3.402922 4.300254 4.965506 4.300254 2.482753 12 H 2.155694 2.482753 4.300254 4.965506 4.300254 11 12 11 H 0.000000 12 H 2.482753 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 1.396204 0.000000 2 6 0 1.209148 0.698102 0.000000 3 6 0 1.209148 -0.698102 0.000000 4 6 0 0.000000 -1.396204 0.000000 5 6 0 -1.209148 -0.698102 0.000000 6 6 0 -1.209148 0.698102 0.000000 7 1 0 -2.150127 1.241376 0.000000 8 1 0 -2.150127 -1.241376 0.000000 9 1 0 0.000000 -2.482753 0.000000 10 1 0 2.150127 -1.241376 0.000000 11 1 0 2.150127 1.241376 0.000000 12 1 0 0.000000 2.482753 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6902573 5.6902573 2.8451286 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2506729909 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 NBFU= 23 16 5 7 5 7 23 16 Initial guess read from the checkpoint file: /tmp/webmo-5066/41915/Gau-26726.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) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) 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. Keep R1 ints in memory in canonical form, NReq=14872525. SCF Done: E(RB3LYP) = -232.248658228 A.U. after 1 cycles Convg = 0.6867D-09 -V/T = 2.0101 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10905620D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=14624977. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.89D-14 1.11D-08 XBig12= 8.60D+01 5.68D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.89D-14 1.11D-08 XBig12= 3.07D+01 2.01D+00. 9 vectors produced by pass 2 Test12= 1.89D-14 1.11D-08 XBig12= 1.62D+00 2.96D-01. 9 vectors produced by pass 3 Test12= 1.89D-14 1.11D-08 XBig12= 2.17D-02 3.37D-02. 9 vectors produced by pass 4 Test12= 1.89D-14 1.11D-08 XBig12= 2.41D-04 4.98D-03. 9 vectors produced by pass 5 Test12= 1.89D-14 1.11D-08 XBig12= 1.60D-06 3.67D-04. 9 vectors produced by pass 6 Test12= 1.89D-14 1.11D-08 XBig12= 6.14D-09 1.86D-05. 5 vectors produced by pass 7 Test12= 1.89D-14 1.11D-08 XBig12= 2.17D-11 1.09D-06. 3 vectors produced by pass 8 Test12= 1.89D-14 1.11D-08 XBig12= 1.09D-13 5.52D-08. Inverted reduced A of dimension 71 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18757 -10.18730 -10.18730 -10.18675 -10.18675 Alpha occ. eigenvalues -- -10.18648 -0.84652 -0.73995 -0.73995 -0.59758 Alpha occ. eigenvalues -- -0.59758 -0.51872 -0.45932 -0.43820 -0.41733 Alpha occ. eigenvalues -- -0.41733 -0.35952 -0.34028 -0.34028 -0.24633 Alpha occ. eigenvalues -- -0.24633 Alpha virt. eigenvalues -- 0.00372 0.00372 0.09088 0.14481 0.14481 Alpha virt. eigenvalues -- 0.16416 0.18202 0.18202 0.19049 0.30286 Alpha virt. eigenvalues -- 0.30286 0.31936 0.31936 0.47478 0.52730 Alpha virt. eigenvalues -- 0.54956 0.55039 0.56436 0.59250 0.60200 Alpha virt. eigenvalues -- 0.60200 0.60230 0.60230 0.62690 0.62690 Alpha virt. eigenvalues -- 0.66759 0.66759 0.74496 0.84030 0.84030 Alpha virt. eigenvalues -- 0.84147 0.86519 0.86519 0.93922 0.93922 Alpha virt. eigenvalues -- 0.94091 0.95836 1.08270 1.08270 1.14268 Alpha virt. eigenvalues -- 1.14268 1.20139 1.26191 1.39609 1.43680 Alpha virt. eigenvalues -- 1.43680 1.48712 1.48712 1.51545 1.51545 Alpha virt. eigenvalues -- 1.75704 1.79023 1.85784 1.89631 1.97424 Alpha virt. eigenvalues -- 1.97424 2.06672 2.06672 2.15194 2.15194 Alpha virt. eigenvalues -- 2.15505 2.15505 2.30992 2.30992 2.32218 Alpha virt. eigenvalues -- 2.54616 2.54616 2.65774 2.70650 2.70650 Alpha virt. eigenvalues -- 2.72239 2.72239 2.76046 3.01746 3.41175 Alpha virt. eigenvalues -- 4.08580 4.11796 4.11796 4.33054 4.33054 Alpha virt. eigenvalues -- 4.66637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848564 0.551654 -0.031911 -0.041008 -0.031911 0.551654 2 C 0.551654 4.848564 0.551654 -0.031911 -0.041008 -0.031911 3 C -0.031911 0.551654 4.848564 0.551654 -0.031911 -0.041008 4 C -0.041008 -0.031911 0.551654 4.848564 0.551654 -0.031911 5 C -0.031911 -0.041008 -0.031911 0.551654 4.848564 0.551654 6 C 0.551654 -0.031911 -0.041008 -0.031911 0.551654 4.848564 7 H -0.043844 0.004799 0.000581 0.004799 -0.043844 0.358955 8 H 0.004799 0.000581 0.004799 -0.043844 0.358955 -0.043844 9 H 0.000581 0.004799 -0.043844 0.358955 -0.043844 0.004799 10 H 0.004799 -0.043844 0.358955 -0.043844 0.004799 0.000581 11 H -0.043844 0.358955 -0.043844 0.004799 0.000581 0.004799 12 H 0.358955 -0.043844 0.004799 0.000581 0.004799 -0.043844 7 8 9 10 11 12 1 C -0.043844 0.004799 0.000581 0.004799 -0.043844 0.358955 2 C 0.004799 0.000581 0.004799 -0.043844 0.358955 -0.043844 3 C 0.000581 0.004799 -0.043844 0.358955 -0.043844 0.004799 4 C 0.004799 -0.043844 0.358955 -0.043844 0.004799 0.000581 5 C -0.043844 0.358955 -0.043844 0.004799 0.000581 0.004799 6 C 0.358955 -0.043844 0.004799 0.000581 0.004799 -0.043844 7 H 0.602200 -0.005894 -0.000183 0.000016 -0.000183 -0.005894 8 H -0.005894 0.602200 -0.005894 -0.000183 0.000016 -0.000183 9 H -0.000183 -0.005894 0.602200 -0.005894 -0.000183 0.000016 10 H 0.000016 -0.000183 -0.005894 0.602200 -0.005894 -0.000183 11 H -0.000183 0.000016 -0.000183 -0.005894 0.602200 -0.005894 12 H -0.005894 -0.000183 0.000016 -0.000183 -0.005894 0.602200 Mulliken atomic charges: 1 1 C -0.128489 2 C -0.128489 3 C -0.128489 4 C -0.128489 5 C -0.128489 6 C -0.128489 7 H 0.128489 8 H 0.128489 9 H 0.128489 10 H 0.128489 11 H 0.128489 12 H 0.128489 Sum of Mulliken atomic 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 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.013637 2 C -0.013630 3 C -0.013630 4 C -0.013637 5 C -0.013630 6 C -0.013630 7 H 0.013627 8 H 0.013627 9 H 0.013627 10 H 0.013627 11 H 0.013627 12 H 0.013627 Sum of APT charges= -0.00003 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000010 2 C -0.000003 3 C -0.000003 4 C -0.000010 5 C -0.000003 6 C -0.000003 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= -0.00003 Electronic spatial extent (au): = 458.0713 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= -31.4034 YY= -31.4034 ZZ= -38.5925 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3964 YY= 2.3964 ZZ= -4.7928 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= -270.0092 YYYY= -270.0092 ZZZZ= -40.0379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0031 XXZZ= -60.3265 YYZZ= -60.3265 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032506729909D+02 E-N=-9.438470737187D+02 KE= 2.299358730671D+02 Symmetry AG KE= 7.407122396476D+01 Symmetry B1G KE= 3.747672776287D+01 Symmetry B2G KE= 2.237169143113D+00 Symmetry B3G KE= 2.237169143113D+00 Symmetry AU KE= 2.298767291371D-16 Symmetry B1U KE= 1.865783471795D+00 Symmetry B2U KE= 7.177146189990D+01 Symmetry B3U KE= 4.027633768154D+01 Exact polarizability: 71.231 0.000 71.231 0.000 0.000 20.957 Approx polarizability: 118.289 0.000 118.289 0.000 0.000 31.033 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 --- -16.7662 -16.7226 -12.3147 -0.0063 -0.0050 -0.0047 Low frequencies --- 413.8492 413.8562 621.9109 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 -- 413.8492 413.8562 621.9109 Red. masses -- 2.9505 2.9505 6.0748 Frc consts -- 0.2977 0.2977 1.3843 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 0.06 0.00 0.00 0.23 -0.04 0.35 0.00 2 6 0.00 0.00 0.17 0.00 0.00 -0.17 -0.28 -0.03 0.00 3 6 0.00 0.00 -0.23 0.00 0.00 -0.06 -0.16 -0.08 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.23 0.04 -0.35 0.00 5 6 0.00 0.00 0.17 0.00 0.00 -0.17 0.28 0.03 0.00 6 6 0.00 0.00 -0.23 0.00 0.00 -0.06 0.16 0.08 0.00 7 1 0.00 0.00 -0.51 0.00 0.00 -0.14 -0.03 -0.23 0.00 8 1 0.00 0.00 0.37 0.00 0.00 -0.37 0.14 0.26 0.00 9 1 0.00 0.00 0.14 0.00 0.00 0.51 -0.06 -0.35 0.00 10 1 0.00 0.00 -0.51 0.00 0.00 -0.14 0.03 0.23 0.00 11 1 0.00 0.00 0.37 0.00 0.00 -0.37 -0.14 -0.26 0.00 12 1 0.00 0.00 0.14 0.00 0.00 0.51 0.06 0.35 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.9138 691.1597 717.2577 Red. masses -- 6.0749 1.0848 3.8992 Frc consts -- 1.3844 0.3053 1.1819 IR Inten -- 0.0000 77.5390 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.17 0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.28 0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.15 -0.09 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.17 -0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.28 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.33 -0.12 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 8 1 -0.30 0.01 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 9 1 0.22 -0.09 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 10 1 -0.33 0.12 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 11 1 0.30 -0.01 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 12 1 -0.22 0.09 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 7 8 9 E1G E1G E2U Frequencies -- 862.4282 862.4288 967.5312 Red. masses -- 1.2476 1.2476 1.3575 Frc consts -- 0.5467 0.5467 0.7487 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 -0.08 0.00 0.00 0.02 0.00 0.00 0.03 2 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.07 3 6 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.10 4 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.03 5 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.07 6 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.10 7 1 0.00 0.00 0.15 0.00 0.00 -0.55 0.00 0.00 0.55 8 1 0.00 0.00 -0.40 0.00 0.00 -0.40 0.00 0.00 -0.40 9 1 0.00 0.00 -0.55 0.00 0.00 0.15 0.00 0.00 -0.15 10 1 0.00 0.00 -0.15 0.00 0.00 0.55 0.00 0.00 0.55 11 1 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 -0.40 12 1 0.00 0.00 0.55 0.00 0.00 -0.15 0.00 0.00 -0.15 10 11 12 E2U B2G B1U Frequencies -- 967.5336 1009.3462 1020.1582 Red. masses -- 1.3575 1.2208 6.5543 Frc consts -- 0.7487 0.7328 4.0190 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 -0.07 0.00 0.00 -0.06 -0.25 -0.14 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.06 0.25 -0.14 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 -0.07 0.00 0.00 0.06 -0.25 -0.14 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.25 -0.14 0.00 7 1 0.00 0.00 0.15 0.00 0.00 0.40 0.25 -0.14 0.00 8 1 0.00 0.00 0.40 0.00 0.00 -0.40 -0.25 -0.14 0.00 9 1 0.00 0.00 -0.55 0.00 0.00 0.40 0.00 0.29 0.00 10 1 0.00 0.00 0.15 0.00 0.00 -0.40 0.25 -0.14 0.00 11 1 0.00 0.00 0.40 0.00 0.00 0.40 -0.25 -0.14 0.00 12 1 0.00 0.00 -0.55 0.00 0.00 -0.40 0.00 0.29 0.00 13 14 15 A1G E1U E1U Frequencies -- 1021.6854 1069.5602 1069.5696 Red. masses -- 6.0327 1.6956 1.6955 Frc consts -- 3.7102 1.1428 1.1428 IR Inten -- 0.0000 3.2849 3.2829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 -0.02 0.11 0.00 -0.08 -0.03 0.00 2 6 0.24 0.14 0.00 0.10 -0.01 0.00 0.04 0.09 0.00 3 6 0.24 -0.14 0.00 -0.07 -0.05 0.00 0.09 -0.08 0.00 4 6 0.00 -0.28 0.00 -0.02 0.11 0.00 -0.08 -0.03 0.00 5 6 -0.24 -0.14 0.00 0.10 -0.01 0.00 0.04 0.09 0.00 6 6 -0.24 0.14 0.00 -0.07 -0.05 0.00 0.09 -0.08 0.00 7 1 -0.26 0.15 0.00 -0.29 -0.44 0.00 0.04 -0.18 0.00 8 1 -0.26 -0.15 0.00 0.27 -0.29 0.00 -0.11 0.38 0.00 9 1 0.00 -0.30 0.00 -0.14 0.12 0.00 -0.53 -0.03 0.00 10 1 0.26 -0.15 0.00 -0.29 -0.44 0.00 0.04 -0.18 0.00 11 1 0.26 0.15 0.00 0.27 -0.29 0.00 -0.11 0.38 0.00 12 1 0.00 0.30 0.00 -0.14 0.12 0.00 -0.53 -0.03 0.00 16 17 18 B2U E2G E2G Frequencies -- 1185.1890 1207.6259 1207.6292 Red. masses -- 1.0766 1.1361 1.1361 Frc consts -- 0.8910 0.9762 0.9762 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 0.04 0.00 3 6 0.02 0.03 0.00 -0.01 -0.02 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 -0.04 0.00 6 6 0.02 0.03 0.00 0.01 0.02 0.00 0.03 0.05 0.00 7 1 0.20 0.35 0.00 0.07 0.13 0.00 0.28 0.48 0.00 8 1 0.20 -0.35 0.00 -0.20 0.35 0.00 0.20 -0.35 0.00 9 1 -0.41 0.00 0.00 0.55 0.00 0.00 0.15 0.00 0.00 10 1 0.20 0.35 0.00 -0.07 -0.13 0.00 -0.28 -0.48 0.00 11 1 0.20 -0.35 0.00 0.20 -0.35 0.00 -0.20 0.35 0.00 12 1 -0.41 0.00 0.00 -0.55 0.00 0.00 -0.15 0.00 0.00 19 20 21 B2U A2G E1U Frequencies -- 1358.5034 1386.7877 1531.8665 Red. masses -- 6.8143 1.2476 2.0231 Frc consts -- 7.4096 1.4137 2.7971 IR Inten -- 0.0000 0.0000 6.5484 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.00 0.00 -0.06 0.00 0.00 -0.14 -0.02 0.00 2 6 -0.15 0.26 0.00 -0.03 0.05 0.00 0.00 0.12 0.00 3 6 -0.15 -0.26 0.00 0.03 0.05 0.00 0.06 -0.08 0.00 4 6 0.30 0.00 0.00 0.06 0.00 0.00 -0.14 -0.02 0.00 5 6 -0.15 0.26 0.00 0.03 -0.05 0.00 0.00 0.12 0.00 6 6 -0.15 -0.26 0.00 -0.03 -0.05 0.00 0.06 -0.08 0.00 7 1 0.14 0.24 0.00 0.20 0.35 0.00 0.17 0.07 0.00 8 1 0.14 -0.24 0.00 -0.20 0.35 0.00 0.26 -0.29 0.00 9 1 -0.28 0.00 0.00 -0.40 0.00 0.00 0.52 -0.03 0.00 10 1 0.14 0.24 0.00 -0.20 -0.35 0.00 0.17 0.07 0.00 11 1 0.14 -0.24 0.00 0.20 -0.35 0.00 0.26 -0.29 0.00 12 1 -0.28 0.00 0.00 0.40 0.00 0.00 0.52 -0.03 0.00 22 23 24 E1U E2G E2G Frequencies -- 1531.8709 1657.4943 1657.4949 Red. masses -- 2.0231 5.3542 5.3540 Frc consts -- 2.7971 8.6666 8.6664 IR Inten -- 6.5496 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.00 0.09 0.14 0.00 0.32 -0.04 0.00 2 6 -0.11 0.06 0.00 0.03 -0.26 0.00 -0.21 0.15 0.00 3 6 0.09 0.11 0.00 0.13 0.30 0.00 0.17 0.00 0.00 4 6 0.04 -0.09 0.00 -0.09 -0.14 0.00 -0.32 0.04 0.00 5 6 -0.11 0.06 0.00 -0.03 0.26 0.00 0.21 -0.15 0.00 6 6 0.09 0.11 0.00 -0.13 -0.30 0.00 -0.17 0.00 0.00 7 1 -0.23 -0.46 0.00 0.24 0.33 0.00 -0.09 0.17 0.00 8 1 0.12 -0.37 0.00 0.25 -0.20 0.00 -0.05 0.31 0.00 9 1 -0.14 -0.11 0.00 0.11 -0.16 0.00 0.40 0.04 0.00 10 1 -0.23 -0.46 0.00 -0.24 -0.33 0.00 0.09 -0.17 0.00 11 1 0.12 -0.37 0.00 -0.25 0.20 0.00 0.05 -0.31 0.00 12 1 -0.14 -0.11 0.00 -0.11 0.16 0.00 -0.40 -0.04 0.00 25 26 27 B1U E2G E2G Frequencies -- 3179.6491 3189.2739 3189.2802 Red. masses -- 1.0834 1.0875 1.0875 Frc consts -- 6.4537 6.5172 6.5172 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 0.35 -0.20 0.00 -0.13 0.08 0.00 0.48 -0.28 0.00 8 1 -0.35 -0.20 0.00 -0.35 -0.20 0.00 -0.35 -0.20 0.00 9 1 0.00 0.41 0.00 0.00 0.56 0.00 0.00 -0.15 0.00 10 1 0.35 -0.20 0.00 0.13 -0.08 0.00 -0.48 0.28 0.00 11 1 -0.35 -0.20 0.00 0.35 0.20 0.00 0.35 0.20 0.00 12 1 0.00 0.41 0.00 0.00 -0.56 0.00 0.00 0.15 0.00 28 29 30 E1U E1U A1G Frequencies -- 3205.0363 3205.0439 3215.6890 Red. masses -- 1.0949 1.0949 1.0991 Frc consts -- 6.6267 6.6267 6.6965 IR Inten -- 51.9250 51.9204 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.05 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 0.04 -0.03 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 0.05 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 0.04 -0.03 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 7 1 -0.48 0.28 0.00 0.13 -0.07 0.00 0.35 -0.20 0.00 8 1 -0.35 -0.21 0.00 -0.35 -0.20 0.00 0.35 0.20 0.00 9 1 0.00 0.15 0.00 0.00 -0.56 0.00 0.00 0.41 0.00 10 1 -0.48 0.28 0.00 0.13 -0.07 0.00 -0.35 0.20 0.00 11 1 -0.35 -0.21 0.00 -0.35 -0.20 0.00 -0.35 -0.20 0.00 12 1 0.00 0.15 0.00 0.00 -0.56 0.00 0.00 -0.41 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 -- 317.16337 317.16337 634.32675 X -0.50000 0.86603 0.00000 Y 0.86603 0.50000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27309 0.27309 0.13654 Rotational constants (GHZ): 5.69026 5.69026 2.84513 Zero-point vibrational energy 264605.7 (Joules/Mol) 63.24229 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.44 595.45 894.79 894.79 994.42 (Kelvin) 1031.97 1240.84 1240.84 1392.06 1392.06 1452.22 1467.78 1469.98 1538.86 1538.87 1705.22 1737.50 1737.51 1954.58 1995.28 2204.01 2204.02 2384.76 2384.76 4574.80 4588.65 4588.66 4611.33 4611.34 4626.65 Zero-point correction= 0.100783 (Hartree/Particle) Thermal correction to Energy= 0.105175 Thermal correction to Enthalpy= 0.106119 Thermal correction to Gibbs Free Energy= 0.075666 Sum of electronic and zero-point Energies= -232.147875 Sum of electronic and thermal Energies= -232.143483 Sum of electronic and thermal Enthalpies= -232.142539 Sum of electronic and thermal Free Energies= -232.172993 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.998 17.149 64.094 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.721 Vibrational 64.221 11.187 4.394 Vibration 1 0.777 1.440 0.913 Vibration 2 0.777 1.440 0.913 Q Log10(Q) Ln(Q) Total Bot 0.157140D-34 -34.803712 -80.138509 Total V=0 0.357397D+12 11.553151 26.602113 Vib (Bot) 0.769474D-46 -46.113806 -106.180962 Vib (Bot) 1 0.426270D+00 -0.370316 -0.852683 Vib (Bot) 2 0.426260D+00 -0.370325 -0.852705 Vib (V=0) 0.175008D+01 0.243057 0.559659 Vib (V=0) 1 0.115704D+01 0.063350 0.145868 Vib (V=0) 2 0.115704D+01 0.063347 0.145863 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753537D+04 3.877105 8.927364 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067583 0.000000000 -0.000039019 2 6 -0.000067583 0.000000000 0.000039019 3 6 0.000000000 0.000000000 0.000078038 4 6 0.000067583 0.000000000 0.000039019 5 6 0.000067583 0.000000000 -0.000039019 6 6 0.000000000 0.000000000 -0.000078038 7 1 0.000000000 0.000000000 -0.000326644 8 1 0.000282882 0.000000000 -0.000163322 9 1 0.000282882 0.000000000 0.000163322 10 1 0.000000000 0.000000000 0.000326644 11 1 -0.000282882 0.000000000 0.000163322 12 1 -0.000282882 0.000000000 -0.000163322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326644 RMS 0.000137105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404682 RMS 0.000173354 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 --- 0.01712 0.01712 0.01816 0.02381 0.02381 Eigenvalues --- 0.02682 0.02821 0.02821 0.02885 0.10928 Eigenvalues --- 0.11470 0.11470 0.12249 0.12936 0.12936 Eigenvalues --- 0.19407 0.19604 0.19604 0.28956 0.35817 Eigenvalues --- 0.35817 0.36147 0.36155 0.36155 0.36350 Eigenvalues --- 0.42055 0.42056 0.47628 0.47628 0.51720 Angle between quadratic step and forces= 10.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00040 0.00000 0.00077 0.00077 2.63921 R2 2.63844 0.00040 0.00000 0.00077 0.00077 2.63921 R3 2.05328 0.00033 0.00000 0.00088 0.00088 2.05416 R4 2.63844 0.00040 0.00000 0.00077 0.00077 2.63921 R5 2.05328 0.00033 0.00000 0.00088 0.00088 2.05416 R6 2.63844 0.00040 0.00000 0.00077 0.00077 2.63921 R7 2.05328 0.00033 0.00000 0.00088 0.00088 2.05416 R8 2.63844 0.00040 0.00000 0.00077 0.00077 2.63921 R9 2.05328 0.00033 0.00000 0.00088 0.00088 2.05416 R10 2.63844 0.00040 0.00000 0.00077 0.00077 2.63921 R11 2.05328 0.00033 0.00000 0.00088 0.00088 2.05416 R12 2.05328 0.00033 0.00000 0.00088 0.00088 2.05416 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 0.000405 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-1.790009D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.3962 -DE/DX = 0.0004 ! ! R3 R(1,12) 1.0865 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.3962 -DE/DX = 0.0004 ! ! R5 R(2,11) 1.0865 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3962 -DE/DX = 0.0004 ! ! R7 R(3,10) 1.0865 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0004 ! ! R9 R(4,9) 1.0865 -DE/DX = 0.0003 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0004 ! ! R11 R(5,8) 1.0865 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 35.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 20 09:29:19 2012.