Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324318/Gau-2235.inp" -scrdir="/scratch/webmo-13362/324318/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Jan-2019 ****************************************** -------------------------------------------- #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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Benzene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 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 1.38238 B2 1.38237 B3 1.38238 B4 1.38238 B5 1.38237 B6 1.07994 B7 1.07994 B8 1.07994 B9 1.07994 B10 1.07994 B11 1.07994 A1 120.00002 A2 120.00002 A3 119.99997 A4 120.00002 A5 120. A6 119.99998 A7 120.00002 A8 120. A9 119.99998 A10 120.00002 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) 1.3824 estimate D2E/DX2 ! ! R2 R(1,6) 1.3824 estimate D2E/DX2 ! ! R3 R(1,12) 1.0799 estimate D2E/DX2 ! ! R4 R(2,3) 1.3824 estimate D2E/DX2 ! ! R5 R(2,11) 1.0799 estimate D2E/DX2 ! ! R6 R(3,4) 1.3824 estimate D2E/DX2 ! ! R7 R(3,10) 1.0799 estimate D2E/DX2 ! ! R8 R(4,5) 1.3824 estimate D2E/DX2 ! ! R9 R(4,9) 1.0799 estimate D2E/DX2 ! ! R10 R(5,6) 1.3824 estimate D2E/DX2 ! ! R11 R(5,8) 1.0799 estimate D2E/DX2 ! ! R12 R(6,7) 1.0799 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 1.382375 3 6 0 1.197171 0.000000 2.073563 4 6 0 2.394343 0.000000 1.382376 5 6 0 2.394343 0.000000 0.000000 6 6 0 1.197173 0.000000 -0.691187 7 1 0 1.197173 0.000000 -1.771123 8 1 0 3.329596 0.000000 -0.539967 9 1 0 3.329595 0.000000 1.922344 10 1 0 1.197171 0.000000 3.153499 11 1 0 -0.935252 0.000000 1.922343 12 1 0 -0.935252 0.000000 -0.539968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382375 0.000000 3 C 2.394343 1.382374 0.000000 4 C 2.764750 2.394343 1.382375 0.000000 5 C 2.394343 2.764750 2.394344 1.382375 0.000000 6 C 1.382375 2.394344 2.764750 2.394343 1.382374 7 H 2.137779 3.373096 3.844686 3.373095 2.137778 8 H 3.373095 3.844686 3.373096 2.137779 1.079936 9 H 3.844686 3.373095 2.137779 1.079936 2.137779 10 H 3.373095 2.137778 1.079936 2.137779 3.373096 11 H 2.137779 1.079936 2.137778 3.373095 3.844686 12 H 1.079936 2.137779 3.373095 3.844686 3.373095 6 7 8 9 10 6 C 0.000000 7 H 1.079936 0.000000 8 H 2.137778 2.462310 0.000000 9 H 3.373095 4.264847 2.462311 0.000000 10 H 3.844686 4.924622 4.264848 2.462311 0.000000 11 H 3.373096 4.264848 4.924622 4.264847 2.462310 12 H 2.137779 2.462311 4.264847 4.924622 4.264847 11 12 11 H 0.000000 12 H 2.462311 0.000000 Stoichiometry C6H6 Framework group C6V[3SGV(C2H2)] Deg. of freedom 3 Full point group C6V NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.382375 0.000000 2 6 0 1.197172 0.691188 0.000000 3 6 0 1.197172 -0.691188 0.000000 4 6 0 0.000000 -1.382375 0.000000 5 6 0 -1.197172 -0.691188 0.000000 6 6 0 -1.197172 0.691188 0.000000 7 1 0 -2.132424 1.231155 0.000000 8 1 0 -2.132424 -1.231155 0.000000 9 1 0 0.000000 -2.462311 0.000000 10 1 0 2.132424 -1.231155 0.000000 11 1 0 2.132424 1.231155 0.000000 12 1 0 0.000000 2.462311 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8005642 5.8005642 2.9002821 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 30 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 30 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.1649117871 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.82D-04 NBF= 30 21 21 30 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 30 21 21 30 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E1) (E1) (E2) (E2) (B2) (A1) (E1) (E1) (E2) (E2) (A1) (B1) (B2) (E1) (E1) (A1) (E2) (E2) (E1) (E1) Virtual (E2) (E2) (A1) (B2) (E1) (E1) (E2) (E2) (B2) (E2) (E2) (E1) (E1) (B1) (A1) (B2) (A1) (A2) (E2) (E2) (E1) (E1) (A1) (E1) (E1) (E2) (E2) (B2) (B2) (E2) (E2) (E1) (E1) (A1) (E1) (E1) (A2) (E2) (E2) (E1) (E1) (B1) (B2) (A1) (E2) (E2) (E2) (E2) (E1) (E1) (A1) (B1) (A1) (B2) (E1) (E1) (E2) (E2) (E2) (E2) (E1) (E1) (E1) (E1) (B2) (E2) (E2) (A2) (E2) (E2) (E1) (E1) (B2) (A2) (B2) (A1) (E1) (E1) (E2) (E2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17321694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.247291953 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E1) (E1) (E2) (E2) (B2) (A1) (E1) (E1) (E2) (E2) (A1) (B2) (B1) (E1) (E1) (A1) (E2) (E2) (E1) (E1) Virtual (E2) (E2) (A1) (E1) (E1) (B2) (E2) (E2) (B2) (E2) (E2) (E1) (E1) (B1) (A1) (A1) (B2) (A2) (A1) (E1) (E1) (E2) (E2) (E1) (E1) (E2) (E2) (B2) (E2) (E2) (B2) (E1) (E1) (A1) (E1) (E1) (A2) (E2) (E2) (E1) (E1) (B2) (B1) (A1) (E2) (E2) (E2) (E2) (E1) (E1) (A1) (B1) (A1) (B2) (E1) (E1) (E2) (E2) (E2) (E2) (E1) (E1) (E1) (E1) (B2) (E2) (E2) (A2) (E2) (E2) (E1) (E1) (B2) (A2) (B2) (A1) (E1) (E1) (E2) (E2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18307 -10.18277 -10.18277 -10.18216 -10.18216 Alpha occ. eigenvalues -- -10.18187 -0.85318 -0.74346 -0.74346 -0.59962 Alpha occ. eigenvalues -- -0.59962 -0.52304 -0.45786 -0.44170 -0.41890 Alpha occ. eigenvalues -- -0.41890 -0.36389 -0.34001 -0.34001 -0.24791 Alpha occ. eigenvalues -- -0.24791 Alpha virt. eigenvalues -- 0.00689 0.00689 0.09224 0.14639 0.14639 Alpha virt. eigenvalues -- 0.17143 0.18596 0.18596 0.19522 0.30872 Alpha virt. eigenvalues -- 0.30872 0.32689 0.32689 0.47126 0.52618 Alpha virt. eigenvalues -- 0.55435 0.56583 0.57736 0.59258 0.60063 Alpha virt. eigenvalues -- 0.60063 0.60980 0.60980 0.62953 0.62953 Alpha virt. eigenvalues -- 0.66910 0.66910 0.74793 0.84404 0.84404 Alpha virt. eigenvalues -- 0.85027 0.86519 0.86519 0.94489 0.94552 Alpha virt. eigenvalues -- 0.94552 0.97031 1.08697 1.08697 1.15177 Alpha virt. eigenvalues -- 1.15177 1.21358 1.26236 1.39022 1.44645 Alpha virt. eigenvalues -- 1.44645 1.49231 1.49231 1.51703 1.51703 Alpha virt. eigenvalues -- 1.75916 1.80232 1.86847 1.91467 1.98798 Alpha virt. eigenvalues -- 1.98798 2.08971 2.08971 2.16231 2.16231 Alpha virt. eigenvalues -- 2.17532 2.17532 2.32410 2.32410 2.34085 Alpha virt. eigenvalues -- 2.55623 2.55623 2.68553 2.73856 2.73856 Alpha virt. eigenvalues -- 2.73867 2.73867 2.76991 3.03446 3.45841 Alpha virt. eigenvalues -- 4.10295 4.12332 4.12332 4.33543 4.33543 Alpha virt. eigenvalues -- 4.68038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839172 0.557232 -0.031490 -0.044117 -0.031490 0.557232 2 C 0.557232 4.839172 0.557232 -0.031490 -0.044117 -0.031490 3 C -0.031490 0.557232 4.839172 0.557232 -0.031490 -0.044117 4 C -0.044117 -0.031490 0.557232 4.839172 0.557232 -0.031490 5 C -0.031490 -0.044117 -0.031490 0.557232 4.839172 0.557232 6 C 0.557232 -0.031490 -0.044117 -0.031490 0.557232 4.839172 7 H -0.045371 0.005183 0.000668 0.005183 -0.045371 0.359719 8 H 0.005183 0.000668 0.005183 -0.045371 0.359719 -0.045371 9 H 0.000668 0.005183 -0.045371 0.359719 -0.045371 0.005183 10 H 0.005183 -0.045371 0.359719 -0.045371 0.005183 0.000668 11 H -0.045371 0.359719 -0.045371 0.005183 0.000668 0.005183 12 H 0.359719 -0.045371 0.005183 0.000668 0.005183 -0.045371 7 8 9 10 11 12 1 C -0.045371 0.005183 0.000668 0.005183 -0.045371 0.359719 2 C 0.005183 0.000668 0.005183 -0.045371 0.359719 -0.045371 3 C 0.000668 0.005183 -0.045371 0.359719 -0.045371 0.005183 4 C 0.005183 -0.045371 0.359719 -0.045371 0.005183 0.000668 5 C -0.045371 0.359719 -0.045371 0.005183 0.000668 0.005183 6 C 0.359719 -0.045371 0.005183 0.000668 0.005183 -0.045371 7 H 0.606854 -0.006512 -0.000204 0.000019 -0.000204 -0.006512 8 H -0.006512 0.606854 -0.006512 -0.000204 0.000019 -0.000204 9 H -0.000204 -0.006512 0.606854 -0.006512 -0.000204 0.000019 10 H 0.000019 -0.000204 -0.006512 0.606854 -0.006512 -0.000204 11 H -0.000204 0.000019 -0.000204 -0.006512 0.606854 -0.006512 12 H -0.006512 -0.000204 0.000019 -0.000204 -0.006512 0.606854 Mulliken charges: 1 1 C -0.126549 2 C -0.126549 3 C -0.126549 4 C -0.126549 5 C -0.126549 6 C -0.126549 7 H 0.126549 8 H 0.126549 9 H 0.126549 10 H 0.126549 11 H 0.126549 12 H 0.126549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 450.8885 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= -31.4635 YY= -31.4635 ZZ= -38.3688 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3018 YY= 2.3018 ZZ= -4.6035 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= -265.9459 YYYY= -265.9459 ZZZZ= -39.6307 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.6486 XXZZ= -59.1291 YYZZ= -59.1291 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.051649117871D+02 E-N=-9.478921886242D+02 KE= 2.302034796384D+02 Symmetry A1 KE= 7.601372249191D+01 Symmetry A2 KE= 3.751712908597D+01 Symmetry B1 KE= 4.259965851394D+01 Symmetry B2 KE= 7.407296954653D+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 -0.008076271 0.000000000 -0.004662840 2 6 -0.008076274 0.000000000 0.004662836 3 6 -0.000000002 0.000000000 0.009325676 4 6 0.008076271 0.000000000 0.004662840 5 6 0.008076274 0.000000000 -0.004662836 6 6 0.000000002 0.000000000 -0.009325676 7 1 0.000000001 0.000000000 -0.005229203 8 1 0.004528623 0.000000000 -0.002614600 9 1 0.004528622 0.000000000 0.002614603 10 1 -0.000000001 0.000000000 0.005229203 11 1 -0.004528623 0.000000000 0.002614600 12 1 -0.004528622 0.000000000 -0.002614603 ------------------------------------------------------------------- Cartesian Forces: Max 0.009325676 RMS 0.004364875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014554879 RMS 0.005155246 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 --- 0.02322 0.02322 0.02322 0.02322 0.02322 Eigenvalues --- 0.02322 0.02322 0.02322 0.02322 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.36002 0.36002 Eigenvalues --- 0.36002 0.36002 0.36002 0.36002 0.43865 Eigenvalues --- 0.43865 0.48671 0.48671 0.48671 0.48671 RFO step: Lambda=-3.04721004D-03 EMin= 2.32190069D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01773233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61231 0.01455 0.00000 0.02972 0.02972 2.64203 R2 2.61231 0.01455 0.00000 0.02972 0.02972 2.64203 R3 2.04078 0.00523 0.00000 0.01440 0.01440 2.05519 R4 2.61231 0.01455 0.00000 0.02972 0.02972 2.64203 R5 2.04078 0.00523 0.00000 0.01440 0.01440 2.05519 R6 2.61231 0.01455 0.00000 0.02972 0.02972 2.64203 R7 2.04078 0.00523 0.00000 0.01440 0.01440 2.05519 R8 2.61231 0.01455 0.00000 0.02972 0.02972 2.64203 R9 2.04078 0.00523 0.00000 0.01440 0.01440 2.05519 R10 2.61231 0.01455 0.00000 0.02972 0.02972 2.64203 R11 2.04078 0.00523 0.00000 0.01440 0.01440 2.05519 R12 2.04078 0.00523 0.00000 0.01440 0.01440 2.05519 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 0.014555 0.000450 NO RMS Force 0.005155 0.000300 NO Maximum Displacement 0.044122 0.001800 NO RMS Displacement 0.017732 0.001200 NO Predicted change in Energy=-1.533575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013620 0.000000 -0.007863 2 6 0 -0.013620 0.000000 1.390238 3 6 0 1.197171 0.000000 2.089289 4 6 0 2.407963 0.000000 1.390239 5 6 0 2.407963 0.000000 -0.007863 6 6 0 1.197172 0.000000 -0.706914 7 1 0 1.197172 0.000000 -1.794471 8 1 0 3.349816 0.000000 -0.551641 9 1 0 3.349815 0.000000 1.934018 10 1 0 1.197171 0.000000 3.176847 11 1 0 -0.955472 0.000000 1.934017 12 1 0 -0.955472 0.000000 -0.551642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398101 0.000000 3 C 2.421583 1.398101 0.000000 4 C 2.796203 2.421583 1.398101 0.000000 5 C 2.421583 2.796203 2.421583 1.398101 0.000000 6 C 1.398101 2.421583 2.796203 2.421583 1.398101 7 H 2.158237 3.407109 3.883760 3.407109 2.158237 8 H 3.407109 3.883760 3.407109 2.158237 1.087558 9 H 3.883760 3.407109 2.158237 1.087558 2.158237 10 H 3.407109 2.158237 1.087558 2.158237 3.407109 11 H 2.158237 1.087558 2.158237 3.407109 3.883760 12 H 1.087558 2.158237 3.407109 3.883760 3.407109 6 7 8 9 10 6 C 0.000000 7 H 1.087558 0.000000 8 H 2.158237 2.485659 0.000000 9 H 3.407109 4.305288 2.485659 0.000000 10 H 3.883760 4.971318 4.305288 2.485659 0.000000 11 H 3.407109 4.305288 4.971318 4.305288 2.485659 12 H 2.158237 2.485659 4.305288 4.971318 4.305288 11 12 11 H 0.000000 12 H 2.485659 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Omega: Change in point group or standard orientation. Old FWG=C06V [3SGV(C2H2)] New FWG=D06H [3C2'(H1C1.C1H1)] 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 1.398101 0.000000 2 6 0 1.210791 0.699051 0.000000 3 6 0 1.210791 -0.699051 0.000000 4 6 0 0.000000 -1.398101 0.000000 5 6 0 -1.210791 -0.699051 0.000000 6 6 0 -1.210791 0.699051 0.000000 7 1 0 -2.152644 1.242829 0.000000 8 1 0 -2.152644 -1.242829 0.000000 9 1 0 0.000000 -2.485659 0.000000 10 1 0 2.152644 -1.242829 0.000000 11 1 0 2.152644 1.242829 0.000000 12 1 0 0.000000 2.485659 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6752719 5.6752719 2.8376359 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.9880110102 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 4.46D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/324318/Gau-2236.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15740220. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.248646435 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0102 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 0.000915526 0.000000000 0.000528579 2 6 0.000915526 0.000000000 -0.000528579 3 6 0.000000000 0.000000000 -0.001057158 4 6 -0.000915526 0.000000000 -0.000528579 5 6 -0.000915526 0.000000000 0.000528579 6 6 0.000000000 0.000000000 0.001057158 7 1 0.000000000 0.000000000 0.000400927 8 1 -0.000347213 0.000000000 0.000200464 9 1 -0.000347213 0.000000000 -0.000200464 10 1 0.000000000 0.000000000 -0.000400927 11 1 0.000347213 0.000000000 -0.000200464 12 1 0.000347213 0.000000000 0.000200464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057158 RMS 0.000461578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458086 RMS 0.000504067 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= -1.35D-03 DEPred=-1.53D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 5.0454D-01 2.4268D-01 Trust test= 8.83D-01 RLast= 8.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02322 0.02322 0.02322 0.02322 0.02322 Eigenvalues --- 0.02322 0.02322 0.02322 0.02322 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.36002 0.36002 Eigenvalues --- 0.36002 0.36002 0.36002 0.36261 0.43953 Eigenvalues --- 0.43953 0.48671 0.48671 0.48671 0.53344 RFO step: Lambda=-1.58051005D-07 EMin= 2.32190069D-02 Quartic linear search produced a step of -0.09140. Iteration 1 RMS(Cart)= 0.00159319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.46D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64203 -0.00146 -0.00272 -0.00009 -0.00280 2.63922 R2 2.64203 -0.00146 -0.00272 -0.00009 -0.00280 2.63922 R3 2.05519 -0.00040 -0.00132 0.00025 -0.00107 2.05412 R4 2.64203 -0.00146 -0.00272 -0.00009 -0.00280 2.63922 R5 2.05519 -0.00040 -0.00132 0.00025 -0.00107 2.05412 R6 2.64203 -0.00146 -0.00272 -0.00009 -0.00280 2.63922 R7 2.05519 -0.00040 -0.00132 0.00025 -0.00107 2.05412 R8 2.64203 -0.00146 -0.00272 -0.00009 -0.00280 2.63922 R9 2.05519 -0.00040 -0.00132 0.00025 -0.00107 2.05412 R10 2.64203 -0.00146 -0.00272 -0.00009 -0.00280 2.63922 R11 2.05519 -0.00040 -0.00132 0.00025 -0.00107 2.05412 R12 2.05519 -0.00040 -0.00132 0.00025 -0.00107 2.05412 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 0.001458 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.003870 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-1.306025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012334 0.000000 -0.007121 2 6 0 -0.012335 0.000000 1.389496 3 6 0 1.197171 0.000000 2.087805 4 6 0 2.406678 0.000000 1.389497 5 6 0 2.406678 0.000000 -0.007121 6 6 0 1.197172 0.000000 -0.705430 7 1 0 1.197172 0.000000 -1.792423 8 1 0 3.348042 0.000000 -0.550617 9 1 0 3.348041 0.000000 1.932994 10 1 0 1.197171 0.000000 3.174799 11 1 0 -0.953699 0.000000 1.932993 12 1 0 -0.953698 0.000000 -0.550618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396617 0.000000 3 C 2.419012 1.396617 0.000000 4 C 2.793235 2.419012 1.396617 0.000000 5 C 2.419012 2.793235 2.419012 1.396617 0.000000 6 C 1.396617 2.419012 2.793235 2.419012 1.396617 7 H 2.156434 3.404044 3.880228 3.404044 2.156434 8 H 3.404044 3.880228 3.404044 2.156434 1.086993 9 H 3.880228 3.404044 2.156434 1.086993 2.156434 10 H 3.404044 2.156434 1.086993 2.156434 3.404044 11 H 2.156434 1.086993 2.156434 3.404044 3.880228 12 H 1.086993 2.156434 3.404044 3.880228 3.404044 6 7 8 9 10 6 C 0.000000 7 H 1.086993 0.000000 8 H 2.156434 2.483611 0.000000 9 H 3.404044 4.301740 2.483611 0.000000 10 H 3.880228 4.967222 4.301740 2.483611 0.000000 11 H 3.404044 4.301740 4.967222 4.301740 2.483611 12 H 2.156434 2.483611 4.301740 4.967222 4.301740 11 12 11 H 0.000000 12 H 2.483611 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 1.396617 0.000000 2 6 0 1.209506 0.698309 0.000000 3 6 0 1.209506 -0.698309 0.000000 4 6 0 0.000000 -1.396617 0.000000 5 6 0 -1.209506 -0.698309 0.000000 6 6 0 -1.209506 0.698309 0.000000 7 1 0 -2.150870 1.241805 0.000000 8 1 0 -2.150870 -1.241805 0.000000 9 1 0 0.000000 -2.483611 0.000000 10 1 0 2.150870 -1.241805 0.000000 11 1 0 2.150870 1.241805 0.000000 12 1 0 0.000000 2.483611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6867718 5.6867718 2.8433859 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1870559126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 4.41D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/324318/Gau-2236.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) Keep R1 ints in memory in symmetry-blocked form, NReq=15740220. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.248660018 A.U. after 6 cycles NFock= 6 Conv=0.12D-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 0.000018504 0.000000000 0.000010684 2 6 0.000018504 0.000000000 -0.000010684 3 6 0.000000000 0.000000000 -0.000021367 4 6 -0.000018504 0.000000000 -0.000010684 5 6 -0.000018504 0.000000000 0.000010684 6 6 0.000000000 0.000000000 0.000021367 7 1 0.000000000 0.000000000 -0.000014043 8 1 0.000012162 0.000000000 -0.000007022 9 1 0.000012162 0.000000000 0.000007022 10 1 0.000000000 0.000000000 0.000014043 11 1 -0.000012162 0.000000000 0.000007022 12 1 -0.000012162 0.000000000 -0.000007022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021367 RMS 0.000010438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014043 RMS 0.000005279 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-05 DEPred=-1.31D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-03 DXNew= 5.0454D-01 2.2046D-02 Trust test= 1.04D+00 RLast= 7.35D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02322 0.02322 0.02322 0.02322 0.02322 Eigenvalues --- 0.02322 0.02322 0.02322 0.02322 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.36002 0.36002 Eigenvalues --- 0.36002 0.36002 0.36002 0.36259 0.43945 Eigenvalues --- 0.43945 0.48671 0.48671 0.48671 0.51421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00123 -0.00123 Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.80D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63922 -0.00001 0.00000 -0.00001 -0.00002 2.63921 R2 2.63922 -0.00001 0.00000 -0.00001 -0.00002 2.63921 R3 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R4 2.63922 -0.00001 0.00000 -0.00001 -0.00002 2.63921 R5 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R6 2.63922 -0.00001 0.00000 -0.00001 -0.00002 2.63921 R7 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R8 2.63922 -0.00001 0.00000 -0.00001 -0.00002 2.63921 R9 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R10 2.63922 -0.00001 0.00000 -0.00001 -0.00002 2.63921 R11 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R12 2.05412 0.00001 0.00000 0.00004 0.00004 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 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.975894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3966 -DE/DX = 0.0 ! ! R3 R(1,12) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R5 R(2,11) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3966 -DE/DX = 0.0 ! ! R7 R(3,10) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,9) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.087 -DE/DX = 0.0 ! ! 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 -0.012334 0.000000 -0.007121 2 6 0 -0.012335 0.000000 1.389496 3 6 0 1.197171 0.000000 2.087805 4 6 0 2.406678 0.000000 1.389497 5 6 0 2.406678 0.000000 -0.007121 6 6 0 1.197172 0.000000 -0.705430 7 1 0 1.197172 0.000000 -1.792423 8 1 0 3.348042 0.000000 -0.550617 9 1 0 3.348041 0.000000 1.932994 10 1 0 1.197171 0.000000 3.174799 11 1 0 -0.953699 0.000000 1.932993 12 1 0 -0.953698 0.000000 -0.550618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396617 0.000000 3 C 2.419012 1.396617 0.000000 4 C 2.793235 2.419012 1.396617 0.000000 5 C 2.419012 2.793235 2.419012 1.396617 0.000000 6 C 1.396617 2.419012 2.793235 2.419012 1.396617 7 H 2.156434 3.404044 3.880228 3.404044 2.156434 8 H 3.404044 3.880228 3.404044 2.156434 1.086993 9 H 3.880228 3.404044 2.156434 1.086993 2.156434 10 H 3.404044 2.156434 1.086993 2.156434 3.404044 11 H 2.156434 1.086993 2.156434 3.404044 3.880228 12 H 1.086993 2.156434 3.404044 3.880228 3.404044 6 7 8 9 10 6 C 0.000000 7 H 1.086993 0.000000 8 H 2.156434 2.483611 0.000000 9 H 3.404044 4.301740 2.483611 0.000000 10 H 3.880228 4.967222 4.301740 2.483611 0.000000 11 H 3.404044 4.301740 4.967222 4.301740 2.483611 12 H 2.156434 2.483611 4.301740 4.967222 4.301740 11 12 11 H 0.000000 12 H 2.483611 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 1.396617 0.000000 2 6 0 1.209506 0.698309 0.000000 3 6 0 1.209506 -0.698309 0.000000 4 6 0 0.000000 -1.396617 0.000000 5 6 0 -1.209506 -0.698309 0.000000 6 6 0 -1.209506 0.698309 0.000000 7 1 0 -2.150870 1.241805 0.000000 8 1 0 -2.150870 -1.241805 0.000000 9 1 0 0.000000 -2.483611 0.000000 10 1 0 2.150870 -1.241805 0.000000 11 1 0 2.150870 1.241805 0.000000 12 1 0 0.000000 2.483611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6867718 5.6867718 2.8433859 ********************************************************************** 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 -- -10.18774 -10.18747 -10.18747 -10.18692 -10.18692 Alpha occ. eigenvalues -- -10.18665 -0.84632 -0.73983 -0.73983 -0.59749 Alpha occ. eigenvalues -- -0.59749 -0.51855 -0.45929 -0.43810 -0.41726 Alpha occ. eigenvalues -- -0.41726 -0.35940 -0.34027 -0.34027 -0.24629 Alpha occ. eigenvalues -- -0.24629 Alpha virt. eigenvalues -- 0.00362 0.00362 0.09075 0.14469 0.14469 Alpha virt. eigenvalues -- 0.16394 0.18186 0.18186 0.19027 0.30266 Alpha virt. eigenvalues -- 0.30266 0.31914 0.31914 0.47488 0.52732 Alpha virt. eigenvalues -- 0.54905 0.55028 0.56397 0.59251 0.60203 Alpha virt. eigenvalues -- 0.60203 0.60207 0.60207 0.62680 0.62680 Alpha virt. eigenvalues -- 0.66754 0.66754 0.74486 0.84002 0.84002 Alpha virt. eigenvalues -- 0.84111 0.86502 0.86502 0.93904 0.93904 Alpha virt. eigenvalues -- 0.94062 0.95799 1.08261 1.08261 1.14241 Alpha virt. eigenvalues -- 1.14241 1.20100 1.26189 1.39628 1.43639 Alpha virt. eigenvalues -- 1.43639 1.48698 1.48698 1.51542 1.51542 Alpha virt. eigenvalues -- 1.75689 1.78987 1.85729 1.89561 1.97355 Alpha virt. eigenvalues -- 1.97355 2.06601 2.06601 2.15164 2.15164 Alpha virt. eigenvalues -- 2.15443 2.15443 2.30949 2.30949 2.32164 Alpha virt. eigenvalues -- 2.54575 2.54575 2.65691 2.70542 2.70542 Alpha virt. eigenvalues -- 2.72192 2.72192 2.76007 3.01698 3.41019 Alpha virt. eigenvalues -- 4.08520 4.11775 4.11775 4.33035 4.33035 Alpha virt. eigenvalues -- 4.66590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848861 0.551493 -0.031940 -0.040909 -0.031940 0.551493 2 C 0.551493 4.848861 0.551493 -0.031940 -0.040909 -0.031940 3 C -0.031940 0.551493 4.848861 0.551493 -0.031940 -0.040909 4 C -0.040909 -0.031940 0.551493 4.848861 0.551493 -0.031940 5 C -0.031940 -0.040909 -0.031940 0.551493 4.848861 0.551493 6 C 0.551493 -0.031940 -0.040909 -0.031940 0.551493 4.848861 7 H -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 8 H 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 9 H 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 10 H 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 11 H -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 12 H 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 8 9 10 11 12 1 C -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 2 C 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 3 C 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 4 C 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 5 C -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 6 C 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 H 0.602044 -0.005872 -0.000182 0.000016 -0.000182 -0.005872 8 H -0.005872 0.602044 -0.005872 -0.000182 0.000016 -0.000182 9 H -0.000182 -0.005872 0.602044 -0.005872 -0.000182 0.000016 10 H 0.000016 -0.000182 -0.005872 0.602044 -0.005872 -0.000182 11 H -0.000182 0.000016 -0.000182 -0.005872 0.602044 -0.005872 12 H -0.005872 -0.000182 0.000016 -0.000182 -0.005872 0.602044 Mulliken charges: 1 1 C -0.128553 2 C -0.128553 3 C -0.128553 4 C -0.128553 5 C -0.128553 6 C -0.128553 7 H 0.128553 8 H 0.128553 9 H 0.128553 10 H 0.128553 11 H 0.128553 12 H 0.128553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 458.3158 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= -31.4025 YY= -31.4025 ZZ= -38.6007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3994 YY= 2.3994 ZZ= -4.7988 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= -270.1570 YYYY= -270.1570 ZZZZ= -40.0520 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0523 XXZZ= -60.3706 YYZZ= -60.3706 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.031870559126D+02 E-N=-9.437117600781D+02 KE= 2.299260046838D+02 Symmetry AG KE= 7.406844362655D+01 Symmetry B1G KE= 3.747513301087D+01 Symmetry B2G KE= 2.236947186847D+00 Symmetry B3G KE= 2.236947186847D+00 Symmetry AU KE= 3.457887947728D-16 Symmetry B1U KE= 1.865680893827D+00 Symmetry B2U KE= 7.176909066027D+01 Symmetry B3U KE= 4.027376211856D+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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,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=1.39661749 B2=1.39661749 B3=1.39661749 B4=1.39661749 B5=1.39661749 B6=1.08699338 B7=1.08699338 B8=1.08699338 B9=1.08699338 B10=1.08699338 B11=1.08699338 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-0-5\FOpt\RB3LYP\6-31G(d)\C6H6\AVANAARTSEN\27-Jan-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Benzene\\0,1\C,-0.01 23343582,0.,-0.0071212494\C,-0.0123347287,0.,1.3894962429\C,1.19717131 38,0.,2.0878053099\C,2.4066777267,0.,1.3894968847\C,2.4066780972,0.,-0 .0071206076\C,1.1971720548,0.,-0.7054296747\H,1.1971723432,0.,-1.79242 30513\H,3.3480421193,0.,-0.5506170462\H,3.3480414604,0.,1.9329938227\H ,1.1971710254,0.,3.1747986865\H,-0.9536987507,0.,1.9329926815\H,-0.953 6980919,0.,-0.5506181874\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-232 .24866\RMSD=1.191e-09\RMSF=1.044e-05\Dipole=0.,0.,0.\Quadrupole=1.7839 037,-3.5678075,1.7839037,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 12:55:41 2019. 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=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/324318/Gau-2236.chk" ------- Benzene ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0123343582,0.,-0.0071212494 C,0,-0.0123347287,0.,1.3894962429 C,0,1.1971713138,0.,2.0878053099 C,0,2.4066777267,0.,1.3894968847 C,0,2.4066780972,0.,-0.0071206076 C,0,1.1971720548,0.,-0.7054296747 H,0,1.1971723432,0.,-1.7924230513 H,0,3.3480421193,0.,-0.5506170462 H,0,3.3480414604,0.,1.9329938227 H,0,1.1971710254,0.,3.1747986865 H,0,-0.9536987507,0.,1.9329926815 H,0,-0.9536980919,0.,-0.5506181874 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3966 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3966 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3966 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.087 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3966 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.087 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3966 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.087 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.087 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 -0.012334 0.000000 -0.007121 2 6 0 -0.012335 0.000000 1.389496 3 6 0 1.197171 0.000000 2.087805 4 6 0 2.406678 0.000000 1.389497 5 6 0 2.406678 0.000000 -0.007121 6 6 0 1.197172 0.000000 -0.705430 7 1 0 1.197172 0.000000 -1.792423 8 1 0 3.348042 0.000000 -0.550617 9 1 0 3.348041 0.000000 1.932994 10 1 0 1.197171 0.000000 3.174799 11 1 0 -0.953699 0.000000 1.932993 12 1 0 -0.953698 0.000000 -0.550618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396617 0.000000 3 C 2.419012 1.396617 0.000000 4 C 2.793235 2.419012 1.396617 0.000000 5 C 2.419012 2.793235 2.419012 1.396617 0.000000 6 C 1.396617 2.419012 2.793235 2.419012 1.396617 7 H 2.156434 3.404044 3.880228 3.404044 2.156434 8 H 3.404044 3.880228 3.404044 2.156434 1.086993 9 H 3.880228 3.404044 2.156434 1.086993 2.156434 10 H 3.404044 2.156434 1.086993 2.156434 3.404044 11 H 2.156434 1.086993 2.156434 3.404044 3.880228 12 H 1.086993 2.156434 3.404044 3.880228 3.404044 6 7 8 9 10 6 C 0.000000 7 H 1.086993 0.000000 8 H 2.156434 2.483611 0.000000 9 H 3.404044 4.301740 2.483611 0.000000 10 H 3.880228 4.967222 4.301740 2.483611 0.000000 11 H 3.404044 4.301740 4.967222 4.301740 2.483611 12 H 2.156434 2.483611 4.301740 4.967222 4.301740 11 12 11 H 0.000000 12 H 2.483611 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 1.396617 0.000000 2 6 0 1.209506 0.698309 0.000000 3 6 0 1.209506 -0.698309 0.000000 4 6 0 0.000000 -1.396617 0.000000 5 6 0 -1.209506 -0.698309 0.000000 6 6 0 -1.209506 0.698309 0.000000 7 1 0 -2.150870 1.241805 0.000000 8 1 0 -2.150870 -1.241805 0.000000 9 1 0 0.000000 -2.483611 0.000000 10 1 0 2.150870 -1.241805 0.000000 11 1 0 2.150870 1.241805 0.000000 12 1 0 0.000000 2.483611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6867718 5.6867718 2.8433859 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1870559126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 4.41D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/324318/Gau-2236.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) Keep R1 ints in memory in symmetry-blocked form, NReq=15740220. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -232.248660018 A.U. after 1 cycles NFock= 1 Conv=0.94D-10 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 0.10885261D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=15693476. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.89D-14 1.11D-08 XBig12= 8.62D+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= 3.06D+01 2.00D+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= 2.18D-02 3.37D-02. 9 vectors produced by pass 4 Test12= 1.89D-14 1.11D-08 XBig12= 2.42D-04 5.00D-03. 9 vectors produced by pass 5 Test12= 1.89D-14 1.11D-08 XBig12= 1.61D-06 3.68D-04. 9 vectors produced by pass 6 Test12= 1.89D-14 1.11D-08 XBig12= 6.17D-09 1.86D-05. 5 vectors produced by pass 7 Test12= 1.89D-14 1.11D-08 XBig12= 2.18D-11 1.09D-06. 3 vectors produced by pass 8 Test12= 1.89D-14 1.11D-08 XBig12= 1.09D-13 5.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 71 with 9 vectors. Isotropic polarizability for W= 0.000000 54.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (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 -- -10.18774 -10.18747 -10.18747 -10.18692 -10.18692 Alpha occ. eigenvalues -- -10.18665 -0.84632 -0.73983 -0.73983 -0.59749 Alpha occ. eigenvalues -- -0.59749 -0.51855 -0.45929 -0.43810 -0.41726 Alpha occ. eigenvalues -- -0.41726 -0.35940 -0.34027 -0.34027 -0.24629 Alpha occ. eigenvalues -- -0.24629 Alpha virt. eigenvalues -- 0.00362 0.00362 0.09075 0.14469 0.14469 Alpha virt. eigenvalues -- 0.16394 0.18186 0.18186 0.19027 0.30266 Alpha virt. eigenvalues -- 0.30266 0.31914 0.31914 0.47488 0.52732 Alpha virt. eigenvalues -- 0.54905 0.55028 0.56397 0.59251 0.60203 Alpha virt. eigenvalues -- 0.60203 0.60207 0.60207 0.62680 0.62680 Alpha virt. eigenvalues -- 0.66754 0.66754 0.74486 0.84002 0.84002 Alpha virt. eigenvalues -- 0.84111 0.86502 0.86502 0.93904 0.93904 Alpha virt. eigenvalues -- 0.94062 0.95799 1.08261 1.08261 1.14241 Alpha virt. eigenvalues -- 1.14241 1.20100 1.26189 1.39628 1.43639 Alpha virt. eigenvalues -- 1.43639 1.48698 1.48698 1.51542 1.51542 Alpha virt. eigenvalues -- 1.75689 1.78987 1.85729 1.89561 1.97355 Alpha virt. eigenvalues -- 1.97355 2.06601 2.06601 2.15164 2.15164 Alpha virt. eigenvalues -- 2.15443 2.15443 2.30949 2.30949 2.32164 Alpha virt. eigenvalues -- 2.54575 2.54575 2.65691 2.70542 2.70542 Alpha virt. eigenvalues -- 2.72192 2.72192 2.76007 3.01698 3.41019 Alpha virt. eigenvalues -- 4.08520 4.11775 4.11775 4.33035 4.33035 Alpha virt. eigenvalues -- 4.66590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848861 0.551493 -0.031940 -0.040909 -0.031940 0.551493 2 C 0.551493 4.848861 0.551493 -0.031940 -0.040909 -0.031940 3 C -0.031940 0.551493 4.848861 0.551493 -0.031940 -0.040909 4 C -0.040909 -0.031940 0.551493 4.848861 0.551493 -0.031940 5 C -0.031940 -0.040909 -0.031940 0.551493 4.848861 0.551493 6 C 0.551493 -0.031940 -0.040909 -0.031940 0.551493 4.848861 7 H -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 8 H 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 9 H 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 10 H 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 11 H -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 12 H 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 8 9 10 11 12 1 C -0.043778 0.004785 0.000579 0.004785 -0.043778 0.358902 2 C 0.004785 0.000579 0.004785 -0.043778 0.358902 -0.043778 3 C 0.000579 0.004785 -0.043778 0.358902 -0.043778 0.004785 4 C 0.004785 -0.043778 0.358902 -0.043778 0.004785 0.000579 5 C -0.043778 0.358902 -0.043778 0.004785 0.000579 0.004785 6 C 0.358902 -0.043778 0.004785 0.000579 0.004785 -0.043778 7 H 0.602044 -0.005872 -0.000182 0.000016 -0.000182 -0.005872 8 H -0.005872 0.602044 -0.005872 -0.000182 0.000016 -0.000182 9 H -0.000182 -0.005872 0.602044 -0.005872 -0.000182 0.000016 10 H 0.000016 -0.000182 -0.005872 0.602044 -0.005872 -0.000182 11 H -0.000182 0.000016 -0.000182 -0.005872 0.602044 -0.005872 12 H -0.005872 -0.000182 0.000016 -0.000182 -0.005872 0.602044 Mulliken charges: 1 1 C -0.128553 2 C -0.128553 3 C -0.128553 4 C -0.128553 5 C -0.128553 6 C -0.128553 7 H 0.128553 8 H 0.128553 9 H 0.128553 10 H 0.128553 11 H 0.128553 12 H 0.128553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C -0.013602 2 C -0.013595 3 C -0.013595 4 C -0.013602 5 C -0.013595 6 C -0.013595 7 H 0.013592 8 H 0.013592 9 H 0.013592 10 H 0.013592 11 H 0.013592 12 H 0.013592 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000010 2 C -0.000002 3 C -0.000002 4 C -0.000010 5 C -0.000002 6 C -0.000002 Electronic spatial extent (au): = 458.3158 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= -31.4025 YY= -31.4025 ZZ= -38.6007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3994 YY= 2.3994 ZZ= -4.7988 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= -270.1570 YYYY= -270.1570 ZZZZ= -40.0520 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0523 XXZZ= -60.3706 YYZZ= -60.3706 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.031870559126D+02 E-N=-9.437117601721D+02 KE= 2.299260047067D+02 Symmetry AG KE= 7.406844363127D+01 Symmetry B1G KE= 3.747513301341D+01 Symmetry B2G KE= 2.236947189088D+00 Symmetry B3G KE= 2.236947189088D+00 Symmetry AU KE= 2.102692928116D-17 Symmetry B1U KE= 1.865680894014D+00 Symmetry B2U KE= 7.176909066444D+01 Symmetry B3U KE= 4.027376212536D+01 Exact polarizability: 71.292 0.000 71.291 0.000 0.000 20.962 Approx polarizability: 118.410 0.000 118.410 0.000 0.000 31.038 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 --- -0.0061 -0.0049 -0.0046 12.3021 12.3618 16.7397 Low frequencies --- 414.8382 414.8451 622.0354 Diagonal vibrational polarizability: 0.2884405 0.2884891 4.3367156 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E2U E2U E2G Frequencies -- 414.8382 414.8451 622.0354 Red. masses -- 2.9573 2.9574 6.0836 Frc consts -- 0.2999 0.2999 1.3869 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 -- 622.0383 693.7691 717.5232 Red. masses -- 6.0837 1.0848 3.9084 Frc consts -- 1.3869 0.3076 1.1856 IR Inten -- 0.0000 77.5636 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 -- 864.1863 864.1870 968.8848 Red. masses -- 1.2477 1.2477 1.3561 Frc consts -- 0.5490 0.5490 0.7500 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 -- 968.8872 1010.5841 1019.9940 Red. masses -- 1.3561 1.2199 6.5542 Frc consts -- 0.7500 0.7341 4.0176 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 -- 1020.5346 1069.3190 1069.3283 Red. masses -- 6.0328 1.7007 1.7007 Frc consts -- 3.7019 1.1457 1.1458 IR Inten -- 0.0000 3.2561 3.2542 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 -- 1185.5935 1207.8481 1207.8514 Red. masses -- 1.0803 1.1373 1.1373 Frc consts -- 0.8947 0.9776 0.9776 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 -- 1356.6183 1387.3612 1531.5973 Red. masses -- 6.6697 1.2477 2.0159 Frc consts -- 7.2322 1.4149 2.7862 IR Inten -- 0.0000 0.0000 6.5626 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 -0.06 0.00 0.00 -0.14 -0.02 0.00 2 6 -0.15 0.25 0.00 -0.03 0.05 0.00 0.00 0.12 0.00 3 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.06 -0.08 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 -0.14 -0.02 0.00 5 6 -0.15 0.25 0.00 0.03 -0.05 0.00 0.00 0.12 0.00 6 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.06 -0.08 0.00 7 1 0.14 0.25 0.00 0.20 0.35 0.00 0.16 0.07 0.00 8 1 0.14 -0.25 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 0.25 0.00 -0.20 -0.35 0.00 0.16 0.07 0.00 11 1 0.14 -0.25 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 -- 1531.6017 1656.1608 1656.1615 Red. masses -- 2.0159 5.3215 5.3214 Frc consts -- 2.7861 8.5999 8.5997 IR Inten -- 6.5638 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 -0.25 0.00 -0.21 0.15 0.00 3 6 0.09 0.11 0.00 0.13 0.29 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 0.25 0.00 0.21 -0.15 0.00 6 6 0.09 0.11 0.00 -0.13 -0.29 0.00 -0.17 0.00 0.00 7 1 -0.23 -0.47 0.00 0.24 0.33 0.00 -0.08 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 -0.47 0.00 -0.24 -0.33 0.00 0.08 -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 -- 3175.5662 3185.1944 3185.2007 Red. masses -- 1.0834 1.0875 1.0875 Frc consts -- 6.4371 6.5005 6.5005 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 -- 3200.9610 3200.9686 3211.6151 Red. masses -- 1.0949 1.0949 1.0991 Frc consts -- 6.6098 6.6098 6.6795 IR Inten -- 51.9965 51.9920 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 -- 317.357770 317.357770 634.715540 X -0.500000 0.866025 0.000000 Y 0.866025 0.500000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27292 0.27292 0.13646 Rotational constants (GHZ): 5.68677 5.68677 2.84339 Zero-point vibrational energy 264501.8 (Joules/Mol) 63.21746 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.86 596.87 894.97 894.97 998.18 (Kelvin) 1032.35 1243.37 1243.37 1394.01 1394.01 1454.00 1467.54 1468.32 1538.51 1538.52 1705.80 1737.82 1737.83 1951.87 1996.10 2203.62 2203.63 2382.84 2382.84 4568.93 4582.78 4582.79 4605.46 4605.47 4620.79 Zero-point correction= 0.100743 (Hartree/Particle) Thermal correction to Energy= 0.105131 Thermal correction to Enthalpy= 0.106075 Thermal correction to Gibbs Free Energy= 0.075628 Sum of electronic and zero-point Energies= -232.147917 Sum of electronic and thermal Energies= -232.143529 Sum of electronic and thermal Enthalpies= -232.142585 Sum of electronic and thermal Free Energies= -232.173032 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.971 17.131 64.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.723 Vibrational 64.193 11.170 4.380 Vibration 1 0.778 1.438 0.910 Vibration 2 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.163618D-34 -34.786170 -80.098116 Total V=0 0.356855D+12 11.552492 26.600597 Vib (Bot) 0.800456D-46 -46.096663 -106.141488 Vib (Bot) 1 0.424936D+00 -0.371677 -0.855817 Vib (Bot) 2 0.424927D+00 -0.371686 -0.855839 Vib (V=0) 0.174582D+01 0.241999 0.557224 Vib (V=0) 1 0.115618D+01 0.063025 0.145120 Vib (V=0) 2 0.115617D+01 0.063023 0.145115 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.754230D+04 3.877504 8.928283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018503 0.000000000 0.000010683 2 6 0.000018503 0.000000000 -0.000010683 3 6 0.000000000 0.000000000 -0.000021366 4 6 -0.000018503 0.000000000 -0.000010683 5 6 -0.000018503 0.000000000 0.000010683 6 6 0.000000000 0.000000000 0.000021366 7 1 0.000000000 0.000000000 -0.000014043 8 1 0.000012161 0.000000000 -0.000007021 9 1 0.000012161 0.000000000 0.000007021 10 1 0.000000000 0.000000000 0.000014043 11 1 -0.000012161 0.000000000 0.000007021 12 1 -0.000012161 0.000000000 -0.000007021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021366 RMS 0.000010438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014043 RMS 0.000005279 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 --- 0.01710 0.01710 0.01814 0.02379 0.02379 Eigenvalues --- 0.02681 0.02818 0.02818 0.02882 0.10920 Eigenvalues --- 0.11464 0.11464 0.12241 0.12930 0.12930 Eigenvalues --- 0.19392 0.19586 0.19586 0.28858 0.35726 Eigenvalues --- 0.35726 0.36055 0.36064 0.36064 0.36260 Eigenvalues --- 0.41964 0.41965 0.47516 0.47516 0.51604 Angle between quadratic step and forces= 6.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.28D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63922 -0.00001 0.00000 -0.00002 -0.00002 2.63921 R2 2.63922 -0.00001 0.00000 -0.00002 -0.00002 2.63921 R3 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R4 2.63922 -0.00001 0.00000 -0.00002 -0.00002 2.63921 R5 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R6 2.63922 -0.00001 0.00000 -0.00002 -0.00002 2.63921 R7 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R8 2.63922 -0.00001 0.00000 -0.00002 -0.00002 2.63921 R9 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R10 2.63922 -0.00001 0.00000 -0.00002 -0.00002 2.63921 R11 2.05412 0.00001 0.00000 0.00004 0.00004 2.05416 R12 2.05412 0.00001 0.00000 0.00004 0.00004 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 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.986773D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3966 -DE/DX = 0.0 ! ! R3 R(1,12) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R5 R(2,11) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3966 -DE/DX = 0.0 ! ! R7 R(3,10) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3966 -DE/DX = 0.0 ! ! R9 R(4,9) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,8) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.087 -DE/DX = 0.0 ! ! 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 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C6H6\AVANAARTSEN\27-Jan-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\Benzene\\0,1\C,-0.0123343582,0.,-0.0071212494\C,-0.0123347287,0.,1 .3894962429\C,1.1971713138,0.,2.0878053099\C,2.4066777267,0.,1.3894968 847\C,2.4066780972,0.,-0.0071206076\C,1.1971720548,0.,-0.7054296747\H, 1.1971723432,0.,-1.7924230513\H,3.3480421193,0.,-0.5506170462\H,3.3480 414604,0.,1.9329938227\H,1.1971710254,0.,3.1747986865\H,-0.9536987507, 0.,1.9329926815\H,-0.9536980919,0.,-0.5506181874\\Version=EM64L-G09Rev D.01\State=1-A1G\HF=-232.24866\RMSD=9.416e-11\RMSF=1.044e-05\ZeroPoint =0.1007434\Thermal=0.1051309\Dipole=0.,0.,0.\DipoleDeriv=0.0862505,0., 0.0885756,0.,-0.1110285,0.,0.0885756,0.,-0.0160276,0.0862719,0.,-0.088 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