Entering Link 1 = C:\G09W\l1.exe PID= 2848. 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. 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 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: EM64W-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %chk=H:\Labs\3rdyearlab\benzene_opt1.chk ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/7=10,14=-1,18=20,19=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ----------- benzene opt ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.05809 -0.91264 0. C 0.26133 -1.37264 0.00001 C 1.31941 -0.46 -0.00001 C 1.05809 0.91263 0. C -0.26133 1.37264 0.00001 C -1.31941 0.46001 0. H -1.879 -1.62073 0. H 0.4641 -2.43761 0. H 2.34309 -0.8169 0. H 1.879 1.62073 0. H -0.4641 2.43761 0. H -2.34309 0.8169 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 estimate D2E/DX2 ! ! R2 R(1,6) 1.3973 estimate D2E/DX2 ! ! R3 R(1,7) 1.0841 estimate D2E/DX2 ! ! R4 R(2,3) 1.3973 estimate D2E/DX2 ! ! R5 R(2,8) 1.0841 estimate D2E/DX2 ! ! R6 R(3,4) 1.3973 estimate D2E/DX2 ! ! R7 R(3,9) 1.0841 estimate D2E/DX2 ! ! R8 R(4,5) 1.3973 estimate D2E/DX2 ! ! R9 R(4,10) 1.0841 estimate D2E/DX2 ! ! R10 R(5,6) 1.3973 estimate D2E/DX2 ! ! R11 R(5,11) 1.0841 estimate D2E/DX2 ! ! R12 R(6,12) 1.0841 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9996 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9994 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.001 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0003 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0011 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9986 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0001 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0001 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.9998 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9997 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0013 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9991 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0003 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.001 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9987 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0001 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.9995 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0004 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0005 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9997 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9995 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0003 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0004 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9999 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9996 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.001 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9998 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9998 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0006 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0006 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.9996 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9997 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0005 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0003 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9997 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 179.9995 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0001 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0008 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.9996 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.9999 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.0003 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 -1.058086 -0.912636 0.000000 2 6 0 0.261326 -1.372639 0.000005 3 6 0 1.319409 -0.460003 -0.000005 4 6 0 1.058088 0.912634 0.000001 5 6 0 -0.261328 1.372639 0.000005 6 6 0 -1.319408 0.460006 -0.000004 7 1 0 -1.878999 -1.620727 0.000000 8 1 0 0.464103 -2.437613 0.000004 9 1 0 2.343087 -0.816904 -0.000004 10 1 0 1.878998 1.620729 -0.000001 11 1 0 -0.464102 2.437613 0.000004 12 1 0 -2.343087 0.816902 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397301 0.000000 3 C 2.420198 1.397299 0.000000 4 C 2.794602 2.420186 1.397291 0.000000 5 C 2.420187 2.794587 2.420187 1.397306 0.000000 6 C 1.397296 2.420188 2.794597 2.420198 1.397295 7 H 1.084108 2.154655 3.402513 3.878711 3.402514 8 H 2.154673 1.084107 2.154644 3.402495 3.878694 9 H 3.402520 2.154662 1.084110 2.154652 3.402510 10 H 3.878711 3.402516 2.154666 1.084109 2.154656 11 H 3.402497 3.878694 3.402512 2.154675 1.084107 12 H 2.154653 3.402507 3.878706 3.402522 2.154661 6 7 8 9 10 6 C 0.000000 7 H 2.154667 0.000000 8 H 3.402515 2.481417 0.000000 9 H 3.878707 4.297923 2.481386 0.000000 10 H 3.402511 4.962820 4.297914 2.481418 0.000000 11 H 2.154641 4.297913 4.962801 4.297929 2.481414 12 H 1.084110 2.481413 4.297928 4.962817 4.297923 11 12 11 H 0.000000 12 H 2.481388 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068976 0.899857 0.000000 2 6 0 0.244814 1.375680 -0.000005 3 6 0 1.313786 0.475823 0.000005 4 6 0 1.068977 -0.899854 -0.000001 5 6 0 -0.244816 -1.375680 -0.000005 6 6 0 -1.313786 -0.475826 0.000004 7 1 0 -1.898337 1.598033 0.000000 8 1 0 0.434780 2.443014 -0.000004 9 1 0 2.333102 0.844999 0.000004 10 1 0 1.898336 -1.598035 0.000001 11 1 0 -0.434779 -2.443013 -0.000004 12 1 0 -2.333102 -0.844996 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6845408 5.6844831 2.8422560 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1844907160 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=27633778. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258179240 A.U. after 10 cycles Convg = 0.6002D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18793 -10.18767 -10.18767 -10.18712 -10.18712 Alpha occ. eigenvalues -- -10.18685 -0.84621 -0.73989 -0.73989 -0.59754 Alpha occ. eigenvalues -- -0.59754 -0.51804 -0.45902 -0.43816 -0.41671 Alpha occ. eigenvalues -- -0.41671 -0.35954 -0.33980 -0.33980 -0.24671 Alpha occ. eigenvalues -- -0.24671 Alpha virt. eigenvalues -- 0.00247 0.00247 0.09192 0.14574 0.14574 Alpha virt. eigenvalues -- 0.16135 0.18201 0.18201 0.19112 0.30050 Alpha virt. eigenvalues -- 0.30051 0.31758 0.31758 0.46764 0.52720 Alpha virt. eigenvalues -- 0.54738 0.55004 0.56012 0.59168 0.60085 Alpha virt. eigenvalues -- 0.60086 0.60175 0.60175 0.62465 0.62465 Alpha virt. eigenvalues -- 0.66713 0.66713 0.74244 0.82114 0.82114 Alpha virt. eigenvalues -- 0.82664 0.84560 0.84561 0.92586 0.93656 Alpha virt. eigenvalues -- 0.93656 0.95777 1.07835 1.07835 1.12897 Alpha virt. eigenvalues -- 1.12899 1.20121 1.26183 1.30065 1.40636 Alpha virt. eigenvalues -- 1.40636 1.42798 1.42798 1.43208 1.43208 Alpha virt. eigenvalues -- 1.75129 1.75657 1.81602 1.88210 1.92587 Alpha virt. eigenvalues -- 1.92587 1.96746 1.96747 1.97735 1.97736 Alpha virt. eigenvalues -- 2.02260 2.07255 2.07255 2.29558 2.29559 Alpha virt. eigenvalues -- 2.35768 2.35769 2.36887 2.41234 2.41677 Alpha virt. eigenvalues -- 2.41677 2.44258 2.44259 2.49530 2.49530 Alpha virt. eigenvalues -- 2.52831 2.59175 2.60221 2.60221 2.65576 Alpha virt. eigenvalues -- 2.77349 2.81165 2.81165 3.05073 3.05073 Alpha virt. eigenvalues -- 3.19233 3.23976 3.25249 3.25249 3.39668 Alpha virt. eigenvalues -- 3.51234 3.51235 3.95356 4.12926 4.16161 Alpha virt. eigenvalues -- 4.16162 4.43885 4.43885 4.83048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803656 0.549025 -0.035653 -0.040371 -0.035654 0.549024 2 C 0.549025 4.803671 0.549027 -0.035654 -0.040371 -0.035653 3 C -0.035653 0.549027 4.803665 0.549028 -0.035653 -0.040370 4 C -0.040371 -0.035654 0.549028 4.803656 0.549022 -0.035653 5 C -0.035654 -0.040371 -0.035653 0.549022 4.803671 0.549031 6 C 0.549024 -0.035653 -0.040370 -0.035653 0.549031 4.803665 7 H 0.368831 -0.042350 0.004830 0.000598 0.004830 -0.042350 8 H -0.042349 0.368832 -0.042350 0.004831 0.000598 0.004830 9 H 0.004830 -0.042349 0.368832 -0.042350 0.004830 0.000598 10 H 0.000598 0.004830 -0.042350 0.368831 -0.042350 0.004830 11 H 0.004831 0.000598 0.004830 -0.042349 0.368833 -0.042350 12 H -0.042350 0.004830 0.000598 0.004830 -0.042349 0.368832 7 8 9 10 11 12 1 C 0.368831 -0.042349 0.004830 0.000598 0.004831 -0.042350 2 C -0.042350 0.368832 -0.042349 0.004830 0.000598 0.004830 3 C 0.004830 -0.042350 0.368832 -0.042350 0.004830 0.000598 4 C 0.000598 0.004831 -0.042350 0.368831 -0.042349 0.004830 5 C 0.004830 0.000598 0.004830 -0.042350 0.368833 -0.042349 6 C -0.042350 0.004830 0.000598 0.004830 -0.042350 0.368832 7 H 0.634425 -0.006441 -0.000190 0.000015 -0.000190 -0.006441 8 H -0.006441 0.634421 -0.006441 -0.000190 0.000015 -0.000190 9 H -0.000190 -0.006441 0.634422 -0.006441 -0.000190 0.000015 10 H 0.000015 -0.000190 -0.006441 0.634425 -0.006441 -0.000190 11 H -0.000190 0.000015 -0.000190 -0.006441 0.634421 -0.006441 12 H -0.006441 -0.000190 0.000015 -0.000190 -0.006441 0.634422 Mulliken atomic charges: 1 1 C -0.084420 2 C -0.084438 3 C -0.084435 4 C -0.084420 5 C -0.084438 6 C -0.084435 7 H 0.084431 8 H 0.084431 9 H 0.084431 10 H 0.084431 11 H 0.084431 12 H 0.084431 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000011 2 C -0.000007 3 C -0.000004 4 C 0.000011 5 C -0.000007 6 C -0.000004 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.3582 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= -31.4582 YY= -31.4582 ZZ= -38.5331 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3583 YY= 2.3583 ZZ= -4.7166 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= -270.7426 YYYY= -270.7403 ZZZZ= -39.9101 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2468 XXZZ= -60.4240 YYZZ= -60.4236 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.031844907160D+02 E-N=-9.437404062471D+02 KE= 2.299464209155D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001834117 0.001566371 0.000000146 2 6 -0.000449998 0.002363536 -0.000001311 3 6 -0.002265844 0.000787582 0.000001470 4 6 -0.001836597 -0.001562530 -0.000000291 5 6 0.000453467 -0.002363384 -0.000001083 6 6 0.002265255 -0.000792009 0.000000884 7 1 -0.001147349 -0.000988575 -0.000000029 8 1 0.000280780 -0.001488942 0.000000199 9 1 0.001429005 -0.000498536 -0.000000243 10 1 0.001147407 0.000988177 0.000000102 11 1 -0.000280908 0.001489304 0.000000184 12 1 -0.001429336 0.000499007 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363536 RMS 0.001160545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001515562 RMS 0.000585756 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02124 0.02124 0.02124 0.02124 0.02124 Eigenvalues --- 0.02125 0.02125 0.02125 0.02125 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35502 0.35502 Eigenvalues --- 0.35502 0.35502 0.35503 0.35503 0.41809 Eigenvalues --- 0.41810 0.46070 0.46071 0.46072 0.46072 RFO step: Lambda=-4.91088345D-05 EMin= 2.12444898D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100976 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64052 -0.00090 0.00000 -0.00195 -0.00195 2.63857 R2 2.64051 -0.00089 0.00000 -0.00192 -0.00192 2.63858 R3 2.04867 0.00151 0.00000 0.00427 0.00427 2.05293 R4 2.64051 -0.00089 0.00000 -0.00194 -0.00194 2.63858 R5 2.04867 0.00152 0.00000 0.00427 0.00427 2.05293 R6 2.64050 -0.00088 0.00000 -0.00192 -0.00192 2.63858 R7 2.04867 0.00151 0.00000 0.00426 0.00426 2.05293 R8 2.64053 -0.00090 0.00000 -0.00195 -0.00195 2.63858 R9 2.04867 0.00151 0.00000 0.00426 0.00426 2.05293 R10 2.64050 -0.00089 0.00000 -0.00193 -0.00193 2.63857 R11 2.04866 0.00152 0.00000 0.00427 0.00427 2.05293 R12 2.04867 0.00151 0.00000 0.00426 0.00426 2.05293 A1 2.09439 0.00000 0.00000 0.00002 0.00002 2.09441 A2 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A3 2.09441 0.00000 0.00000 -0.00002 -0.00002 2.09439 A4 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A5 2.09441 0.00000 0.00000 -0.00002 -0.00002 2.09440 A6 2.09437 0.00000 0.00000 0.00003 0.00003 2.09440 A7 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A10 2.09439 0.00000 0.00000 0.00002 0.00002 2.09441 A11 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09439 A12 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A13 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A14 2.09441 0.00000 0.00000 -0.00002 -0.00002 2.09440 A15 2.09437 0.00000 0.00000 0.00003 0.00003 2.09440 A16 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A17 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.001516 0.000015 NO RMS Force 0.000586 0.000010 NO Maximum Displacement 0.002314 0.000060 NO RMS Displacement 0.001010 0.000040 NO Predicted change in Energy=-2.455442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057294 -0.911968 0.000000 2 6 0 0.261143 -1.371640 -0.000002 3 6 0 1.318446 -0.459669 0.000002 4 6 0 1.057295 0.911967 0.000000 5 6 0 -0.261144 1.371640 -0.000002 6 6 0 -1.318445 0.459670 0.000001 7 1 0 -1.879920 -1.621529 0.000000 8 1 0 0.464319 -2.438837 -0.000002 9 1 0 2.344255 -0.817309 0.000003 10 1 0 1.879919 1.621530 0.000000 11 1 0 -0.464317 2.438838 -0.000002 12 1 0 -2.344255 0.817308 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396272 0.000000 3 C 2.418412 1.396274 0.000000 4 C 2.792531 2.418413 1.396275 0.000000 5 C 2.418413 2.792557 2.418429 1.396274 0.000000 6 C 1.396278 2.418429 2.792558 2.418412 1.396272 7 H 1.086365 2.155596 3.402861 3.878896 3.402866 8 H 2.155605 1.086365 2.155607 3.402868 3.878922 9 H 3.402866 2.155606 1.086366 2.155612 3.402882 10 H 3.878896 3.402867 2.155607 1.086366 2.155597 11 H 3.402870 3.878922 3.402879 2.155606 1.086365 12 H 2.155612 3.402880 3.878924 3.402867 2.155606 6 7 8 9 10 6 C 0.000000 7 H 2.155607 0.000000 8 H 3.402880 2.482629 0.000000 9 H 3.878924 4.300049 2.482643 0.000000 10 H 3.402860 4.965262 4.300059 2.482648 0.000000 11 H 2.155607 4.300059 4.965287 4.300066 2.482627 12 H 1.086366 2.482646 4.300066 4.965289 4.300049 11 12 11 H 0.000000 12 H 2.482645 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132586 1.389956 0.000000 2 6 0 1.270042 0.580161 0.000001 3 6 0 1.137458 -0.809804 -0.000002 4 6 0 -0.132585 -1.389956 0.000000 5 6 0 -1.270042 -0.580160 0.000002 6 6 0 -1.137459 0.809803 -0.000001 7 1 0 0.235748 2.471412 0.000000 8 1 0 2.258188 1.031556 0.000002 9 1 0 2.022449 -1.439869 -0.000003 10 1 0 -0.235749 -2.471412 0.000000 11 1 0 -2.258187 -1.031557 0.000002 12 1 0 -2.022449 1.439870 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6899599 5.6898702 2.8449575 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2471814706 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=27633778. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 57349 trying DSYEV. SCF Done: E(RB3LYP) = -232.258204156 A.U. after 10 cycles Convg = 0.4247D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000061215 -0.000048153 -0.000000001 2 6 0.000015422 -0.000070481 0.000000375 3 6 0.000068913 -0.000027238 -0.000000392 4 6 0.000060056 0.000049659 0.000000044 5 6 -0.000013790 0.000070796 0.000000355 6 6 -0.000069484 0.000025372 -0.000000330 7 1 0.000009305 0.000008992 -0.000000023 8 1 -0.000002912 0.000013173 -0.000000021 9 1 -0.000012753 0.000004907 0.000000018 10 1 -0.000009156 -0.000009136 0.000000004 11 1 0.000002785 -0.000013181 -0.000000062 12 1 0.000012827 -0.000004710 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070796 RMS 0.000030993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063338 RMS 0.000020935 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.49D-05 DEPred=-2.46D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.15D-02 DXNew= 5.0454D-01 3.4416D-02 Trust test= 1.01D+00 RLast= 1.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.02124 0.02124 0.02124 0.02124 0.02124 Eigenvalues --- 0.02125 0.02125 0.02125 0.02125 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35333 0.35502 Eigenvalues --- 0.35502 0.35502 0.35503 0.35503 0.41804 Eigenvalues --- 0.41805 0.46071 0.46071 0.46072 0.47292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.45404193D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97899 0.02101 Iteration 1 RMS(Cart)= 0.00005369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63857 0.00006 0.00004 0.00009 0.00013 2.63870 R2 2.63858 0.00006 0.00004 0.00008 0.00013 2.63871 R3 2.05293 -0.00001 -0.00009 0.00006 -0.00003 2.05290 R4 2.63858 0.00006 0.00004 0.00009 0.00013 2.63870 R5 2.05293 -0.00001 -0.00009 0.00005 -0.00003 2.05290 R6 2.63858 0.00006 0.00004 0.00009 0.00013 2.63871 R7 2.05293 -0.00001 -0.00009 0.00005 -0.00004 2.05290 R8 2.63858 0.00006 0.00004 0.00009 0.00013 2.63871 R9 2.05293 -0.00001 -0.00009 0.00006 -0.00003 2.05290 R10 2.63857 0.00006 0.00004 0.00009 0.00013 2.63870 R11 2.05293 -0.00001 -0.00009 0.00005 -0.00003 2.05290 R12 2.05293 -0.00001 -0.00009 0.00005 -0.00004 2.05290 A1 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A2 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09440 0.00000 0.00000 0.00001 0.00001 2.09440 A9 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09440 A10 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A11 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A13 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A15 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A18 2.09440 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 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 0.000063 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.000123 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-2.522505D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057353 -0.912014 0.000000 2 6 0 0.261153 -1.371702 0.000001 3 6 0 1.318511 -0.459690 0.000000 4 6 0 1.057353 0.912014 0.000000 5 6 0 -0.261154 1.371702 0.000000 6 6 0 -1.318510 0.459691 -0.000001 7 1 0 -1.879966 -1.621563 0.000000 8 1 0 0.464328 -2.438880 0.000001 9 1 0 2.344303 -0.817321 0.000000 10 1 0 1.879965 1.621564 0.000000 11 1 0 -0.464328 2.438881 0.000000 12 1 0 -2.344303 0.817320 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396342 0.000000 3 C 2.418538 1.396342 0.000000 4 C 2.792679 2.418531 1.396343 0.000000 5 C 2.418531 2.792682 2.418540 1.396343 0.000000 6 C 1.396344 2.418540 2.792694 2.418538 1.396341 7 H 1.086348 2.155649 3.402969 3.879027 3.402968 8 H 2.155652 1.086347 2.155649 3.402965 3.879029 9 H 3.402974 2.155656 1.086347 2.155652 3.402974 10 H 3.879027 3.402968 2.155655 1.086348 2.155649 11 H 3.402965 3.879029 3.402973 2.155652 1.086347 12 H 2.155652 3.402973 3.879041 3.402974 2.155656 6 7 8 9 10 6 C 0.000000 7 H 2.155655 0.000000 8 H 3.402973 2.482684 0.000000 9 H 3.879041 4.300146 2.482692 0.000000 10 H 3.402969 4.965375 4.300144 2.482694 0.000000 11 H 2.155649 4.300143 4.965376 4.300146 2.482683 12 H 1.086347 2.482692 4.300146 4.965389 4.300146 11 12 11 H 0.000000 12 H 2.482693 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539994 1.287700 0.000000 2 6 0 0.845187 1.111498 -0.000001 3 6 0 1.385185 -0.176203 0.000000 4 6 0 0.539994 -1.287700 0.000000 5 6 0 -0.845187 -1.111498 0.000000 6 6 0 -1.385185 0.176202 0.000001 7 1 0 -0.960101 2.289529 0.000000 8 1 0 1.502737 1.976239 -0.000001 9 1 0 2.462848 -0.313291 0.000000 10 1 0 0.960100 -2.289530 0.000000 11 1 0 -1.502737 -1.976239 0.000000 12 1 0 -2.462848 0.313292 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894484 5.6894049 2.8447133 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2392453948 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=27633778. SCF Done: E(RB3LYP) = -232.258203190 A.U. after 9 cycles Convg = 0.2229D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000825 0.000000589 0.000000009 2 6 -0.000004615 0.000001689 -0.000000127 3 6 -0.000004295 0.000001822 0.000000129 4 6 -0.000001420 0.000000057 -0.000000021 5 6 0.000005508 -0.000001546 -0.000000100 6 6 0.000004031 -0.000002564 0.000000099 7 1 0.000002119 0.000001989 0.000000002 8 1 -0.000000727 0.000001800 0.000000015 9 1 -0.000002167 0.000000320 -0.000000013 10 1 -0.000002079 -0.000002095 0.000000003 11 1 0.000000637 -0.000001839 0.000000016 12 1 0.000002183 -0.000000222 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005508 RMS 0.000001964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008066 RMS 0.000002108 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 9.66D-07 DEPred=-2.52D-08 R=-3.83D+01 Trust test=-3.83D+01 RLast= 3.29D-04 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.02124 0.02124 0.02124 0.02124 0.02124 Eigenvalues --- 0.02125 0.02125 0.02125 0.02125 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.21911 0.22000 0.22017 0.34704 0.35502 Eigenvalues --- 0.35502 0.35502 0.35503 0.35505 0.41804 Eigenvalues --- 0.41805 0.45723 0.46071 0.46072 0.52145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.88986 0.10775 0.00239 Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63870 -0.00001 -0.00001 0.00000 -0.00001 2.63869 R2 2.63871 -0.00001 -0.00001 0.00000 -0.00001 2.63870 R3 2.05290 0.00000 -0.00001 0.00000 -0.00001 2.05289 R4 2.63870 0.00000 -0.00001 0.00000 0.00000 2.63870 R5 2.05290 0.00000 -0.00001 0.00000 -0.00001 2.05289 R6 2.63871 0.00000 -0.00001 0.00000 -0.00001 2.63870 R7 2.05290 0.00000 -0.00001 0.00000 -0.00001 2.05289 R8 2.63871 -0.00001 -0.00001 -0.00001 -0.00002 2.63869 R9 2.05290 0.00000 -0.00001 0.00000 -0.00001 2.05289 R10 2.63870 0.00000 -0.00001 0.00001 0.00000 2.63870 R11 2.05290 0.00000 -0.00001 0.00000 -0.00001 2.05289 R12 2.05290 0.00000 -0.00001 0.00000 -0.00001 2.05289 A1 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A2 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09440 0.00000 0.00000 0.00001 0.00001 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 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A7 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A10 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A11 2.09440 0.00000 0.00000 0.00001 0.00001 2.09440 A12 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A16 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A17 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09439 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 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-2.708338D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0003 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9996 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0001 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9998 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9996 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0004 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0002 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.0002 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9996 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0002 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9999 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9996 -DE/DX = 0.0 ! ! A17 A(1,6,12) 119.9999 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0005 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0001 -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) 0.0001 -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) -0.0001 -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) 0.0001 -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 -1.057353 -0.912014 0.000000 2 6 0 0.261153 -1.371702 0.000001 3 6 0 1.318511 -0.459690 0.000000 4 6 0 1.057353 0.912014 0.000000 5 6 0 -0.261154 1.371702 0.000000 6 6 0 -1.318510 0.459691 -0.000001 7 1 0 -1.879966 -1.621563 0.000000 8 1 0 0.464328 -2.438880 0.000001 9 1 0 2.344303 -0.817321 0.000000 10 1 0 1.879965 1.621564 0.000000 11 1 0 -0.464328 2.438881 0.000000 12 1 0 -2.344303 0.817320 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396342 0.000000 3 C 2.418538 1.396342 0.000000 4 C 2.792679 2.418531 1.396343 0.000000 5 C 2.418531 2.792682 2.418540 1.396343 0.000000 6 C 1.396344 2.418540 2.792694 2.418538 1.396341 7 H 1.086348 2.155649 3.402969 3.879027 3.402968 8 H 2.155652 1.086347 2.155649 3.402965 3.879029 9 H 3.402974 2.155656 1.086347 2.155652 3.402974 10 H 3.879027 3.402968 2.155655 1.086348 2.155649 11 H 3.402965 3.879029 3.402973 2.155652 1.086347 12 H 2.155652 3.402973 3.879041 3.402974 2.155656 6 7 8 9 10 6 C 0.000000 7 H 2.155655 0.000000 8 H 3.402973 2.482684 0.000000 9 H 3.879041 4.300146 2.482692 0.000000 10 H 3.402969 4.965375 4.300144 2.482694 0.000000 11 H 2.155649 4.300143 4.965376 4.300146 2.482683 12 H 1.086347 2.482692 4.300146 4.965389 4.300146 11 12 11 H 0.000000 12 H 2.482693 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539994 1.287700 0.000000 2 6 0 0.845187 1.111498 -0.000001 3 6 0 1.385185 -0.176203 0.000000 4 6 0 0.539994 -1.287700 0.000000 5 6 0 -0.845187 -1.111498 0.000000 6 6 0 -1.385185 0.176202 0.000001 7 1 0 -0.960101 2.289529 0.000000 8 1 0 1.502737 1.976239 -0.000001 9 1 0 2.462848 -0.313291 0.000000 10 1 0 0.960100 -2.289530 0.000000 11 1 0 -1.502737 -1.976239 0.000000 12 1 0 -2.462848 0.313292 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894484 5.6894049 2.8447133 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18719 -10.18719 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41652 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00263 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55036 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20164 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42833 1.42834 1.43143 1.43144 Alpha virt. eigenvalues -- 1.74991 1.75774 1.81457 1.88183 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41473 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65759 Alpha virt. eigenvalues -- 2.77144 2.81101 2.81101 3.04870 3.04871 Alpha virt. eigenvalues -- 3.19222 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95207 4.13033 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803313 0.549462 -0.035810 -0.040484 -0.035810 0.549460 2 C 0.549462 4.803315 0.549462 -0.035810 -0.040484 -0.035810 3 C -0.035810 0.549462 4.803308 0.549461 -0.035810 -0.040483 4 C -0.040484 -0.035810 0.549461 4.803313 0.549461 -0.035810 5 C -0.035810 -0.040484 -0.035810 0.549461 4.803314 0.549463 6 C 0.549460 -0.035810 -0.040483 -0.035810 0.549463 4.803309 7 H 0.368527 -0.042223 0.004823 0.000599 0.004823 -0.042224 8 H -0.042223 0.368528 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368527 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042223 12 H -0.042224 0.004823 0.000599 0.004823 -0.042223 0.368527 7 8 9 10 11 12 1 C 0.368527 -0.042223 0.004823 0.000599 0.004823 -0.042224 2 C -0.042223 0.368528 -0.042223 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368527 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368528 -0.042223 6 C -0.042224 0.004823 0.000599 0.004823 -0.042223 0.368527 7 H 0.634473 -0.006446 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006446 0.634470 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634472 -0.006445 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006445 0.634473 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634470 -0.006446 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006446 0.634472 Mulliken atomic charges: 1 1 C -0.084456 2 C -0.084460 3 C -0.084454 4 C -0.084456 5 C -0.084460 6 C -0.084454 7 H 0.084456 8 H 0.084457 9 H 0.084457 10 H 0.084456 11 H 0.084457 12 H 0.084457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.000003 3 C 0.000003 4 C -0.000001 5 C -0.000003 6 C 0.000003 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.1747 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= -31.4727 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3541 ZZ= -4.7082 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= -270.7428 YYYY= -270.7416 ZZZZ= -39.9048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2475 XXZZ= -60.4295 YYZZ= -60.4292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032392453948D+02 E-N=-9.438463336687D+02 KE= 2.299420717233D+02 1|1|UNPC-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C6H6|AM4010|20-Nov-2012|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine|| benzene opt||0,1|C,-1.0573528594,-0.912013738,-0.0000002601|C,0.261153 4229,-1.3717021554,0.0000005569|C,1.318510758,-0.4596898948,-0.0000003 361|C,1.0573534212,0.9120135063,0.0000000216|C,-0.2611538075,1.3717022 35,0.0000001007|C,-1.3185104024,0.4596905205,-0.0000009002|H,-1.879965 5771,-1.6215630182,-0.0000003921|H,0.464328468,-2.4388803475,0.0000006 955|H,2.3443032432,-0.8173209643,-0.0000001761|H,1.8799652542,1.621563 8873,0.0000000346|H,-0.4643275955,2.4388806896,-0.0000000707|H,-2.3443 033256,0.8173202796,-0.000001274||Version=EM64W-G09RevC.01|State=1-A|H F=-232.2582032|RMSD=2.229e-009|RMSF=1.964e-006|Dipole=0.0000001,0.0000 001,0.|Quadrupole=1.7502099,1.7502075,-3.5004175,-0.0000258,0.0000011, -0.0000006|PG=C01 [X(C6H6)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 3 minutes 35.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 14:53:09 2012.