Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124686/Gau-8622.inp" -scrdir="/scratch/webmo-13362/124686/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8623. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 30-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 3 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.34244 B2 1.34244 B3 1.34244 B4 1.34244 B5 1.34244 B6 1.1039 B7 1.1039 B8 1.1039 B9 1.1039 B10 1.1039 B11 1.1039 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 -180. D5 180. D6 -180. D7 -180. D8 -180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3424 estimate D2E/DX2 ! ! R2 R(1,6) 1.3424 estimate D2E/DX2 ! ! R3 R(1,12) 1.1039 estimate D2E/DX2 ! ! R4 R(2,3) 1.3424 estimate D2E/DX2 ! ! R5 R(2,11) 1.1039 estimate D2E/DX2 ! ! R6 R(3,4) 1.3424 estimate D2E/DX2 ! ! R7 R(3,10) 1.1039 estimate D2E/DX2 ! ! R8 R(4,5) 1.3424 estimate D2E/DX2 ! ! R9 R(4,9) 1.1039 estimate D2E/DX2 ! ! R10 R(5,6) 1.3424 estimate D2E/DX2 ! ! R11 R(5,8) 1.1039 estimate D2E/DX2 ! ! R12 R(6,7) 1.1039 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 1.342437 3 6 0 1.162584 0.000000 2.013655 4 6 0 2.325169 0.000000 1.342437 5 6 0 2.325169 0.000000 0.000000 6 6 0 1.162584 0.000000 -0.671218 7 1 0 1.162584 0.000000 -1.775121 8 1 0 3.281177 0.000000 -0.551951 9 1 0 3.281177 0.000000 1.894388 10 1 0 1.162584 0.000000 3.117558 11 1 0 -0.956008 0.000000 1.894388 12 1 0 -0.956008 0.000000 -0.551951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342437 0.000000 3 C 2.325169 1.342437 0.000000 4 C 2.684874 2.325169 1.342437 0.000000 5 C 2.325169 2.684874 2.325169 1.342437 0.000000 6 C 1.342437 2.325169 2.684874 2.325169 1.342437 7 H 2.121947 3.327277 3.788776 3.327277 2.121947 8 H 3.327277 3.788776 3.327277 2.121947 1.103903 9 H 3.788776 3.327277 2.121947 1.103903 2.121947 10 H 3.327277 2.121947 1.103903 2.121947 3.327277 11 H 2.121947 1.103903 2.121947 3.327277 3.788776 12 H 1.103903 2.121947 3.327277 3.788776 3.327277 6 7 8 9 10 6 C 0.000000 7 H 1.103903 0.000000 8 H 2.121947 2.446339 0.000000 9 H 3.327277 4.237184 2.446339 0.000000 10 H 3.788776 4.892679 4.237184 2.446339 0.000000 11 H 3.327277 4.237184 4.892679 4.237184 2.446339 12 H 2.121947 2.446339 4.237184 4.892679 4.237184 11 12 11 H 0.000000 12 H 2.446339 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 1.342437 0.000000 2 6 0 -1.162584 0.671218 0.000000 3 6 0 -1.162584 -0.671218 0.000000 4 6 0 0.000000 -1.342437 0.000000 5 6 0 1.162584 -0.671218 0.000000 6 6 0 1.162584 0.671218 0.000000 7 1 0 2.118592 1.223170 0.000000 8 1 0 2.118592 -1.223170 0.000000 9 1 0 0.000000 -2.446339 0.000000 10 1 0 -2.118592 -1.223170 0.000000 11 1 0 -2.118592 1.223170 0.000000 12 1 0 0.000000 2.446339 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0910214 6.0910214 3.0455107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 45 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 41 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 209.6541053953 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= 198 RedAO= T EigKep= 2.37D-06 NBF= 41 31 11 16 11 16 41 31 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 41 31 11 16 11 16 41 31 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (E1U) (E1U) (B1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (A1G) (E2G) (E2G) (A2U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (A1G) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B2G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (A2U) (A1G) (B2U) (E1U) (E1U) (A1G) (B1U) (A2U) (E2G) (E2G) (E1G) (E1G) (A2G) (E2U) (E2U) (B1G) (E2G) (E2G) (E1U) (E1U) (A1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (A1G) (A2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (E1G) (E1G) (B1U) (E2G) (E2G) (B2G) (E1U) (E1U) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (E2G) (E2G) (A2U) (A1U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (A1G) (A2U) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (B1U) (B1G) (B2U) (E2G) (E2G) (A2U) (A1G) (B2U) (B2G) (E1U) (E1U) (B1U) (E2U) (E2U) (E1G) (E1G) (E2G) (E2G) (E2G) (E2G) (A1G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E1U) (E1U) (E2G) (E2G) (A1G) (A1U) (A2G) (E2G) (E2G) (B1U) (E1U) (E1U) (B1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=219645432. 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(RM062X) = -232.191371405 A.U. after 9 cycles NFock= 9 Conv=0.85D-09 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (A1G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (A2U) (B1U) (A1G) (E1G) (E1G) (B2U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (A1G) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (B1U) (B2G) (A2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (E1U) (E1U) (B1U) (A2U) (E1G) (E1G) (A1G) (E2G) (E2G) (A2G) (E2U) (E2U) (E1U) (E1U) (A1G) (E2G) (E2G) (B1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (A2G) (A1G) (E2U) (E2U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (B1U) (A1G) (E1G) (E1G) (B2G) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (E2G) (E2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (A2G) (E1U) (E1U) (A2U) (E2G) (E2G) (E1U) (E1U) (B1U) (E2U) (E2U) (E1G) (E1G) (B1G) (B2U) (E2G) (E2G) (A2U) (A1G) (B1U) (E1U) (E1U) (B2G) (E2U) (E2U) (B2U) (E1G) (E1G) (E2G) (E2G) (E2G) (E2G) (A1G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E1U) (E1U) (E2G) (E2G) (A1U) (A1G) (E2G) (E2G) (A2G) (B1U) (E1U) (E1U) (B1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.53180 -10.53132 -10.53132 -10.53024 -10.53024 Alpha occ. eigenvalues -- -10.52972 -0.98869 -0.85558 -0.85558 -0.69006 Alpha occ. eigenvalues -- -0.69006 -0.61037 -0.53161 -0.51493 -0.49018 Alpha occ. eigenvalues -- -0.49018 -0.45896 -0.39910 -0.39910 -0.31626 Alpha occ. eigenvalues -- -0.31626 Alpha virt. eigenvalues -- 0.01561 0.02874 0.02874 0.02900 0.02900 Alpha virt. eigenvalues -- 0.05017 0.05017 0.06987 0.08164 0.09028 Alpha virt. eigenvalues -- 0.09640 0.09640 0.10446 0.14389 0.14389 Alpha virt. eigenvalues -- 0.14661 0.14661 0.15439 0.16443 0.16443 Alpha virt. eigenvalues -- 0.18511 0.19724 0.19724 0.21778 0.21778 Alpha virt. eigenvalues -- 0.22715 0.22715 0.24834 0.25229 0.25596 Alpha virt. eigenvalues -- 0.26438 0.26438 0.28867 0.37117 0.37117 Alpha virt. eigenvalues -- 0.38234 0.38234 0.43971 0.46807 0.48947 Alpha virt. eigenvalues -- 0.55210 0.55210 0.55649 0.55965 0.56022 Alpha virt. eigenvalues -- 0.56022 0.56527 0.57183 0.57183 0.63138 Alpha virt. eigenvalues -- 0.64400 0.64400 0.69284 0.69284 0.69700 Alpha virt. eigenvalues -- 0.69825 0.69825 0.70493 0.71223 0.77950 Alpha virt. eigenvalues -- 0.82834 0.82834 0.84202 0.84202 0.85535 Alpha virt. eigenvalues -- 0.85535 0.85867 0.85867 0.90536 0.90952 Alpha virt. eigenvalues -- 0.92044 0.92044 0.94394 1.04410 1.04410 Alpha virt. eigenvalues -- 1.14314 1.18139 1.18139 1.22561 1.24948 Alpha virt. eigenvalues -- 1.29855 1.29855 1.34720 1.38293 1.38293 Alpha virt. eigenvalues -- 1.38789 1.38789 1.43300 1.43300 1.51852 Alpha virt. eigenvalues -- 1.51852 1.52256 1.61577 1.61577 1.63668 Alpha virt. eigenvalues -- 1.64014 1.64014 1.65380 1.65620 1.82476 Alpha virt. eigenvalues -- 1.82476 1.90873 1.97435 2.03071 2.03071 Alpha virt. eigenvalues -- 2.17124 2.22313 2.37179 2.37179 2.41238 Alpha virt. eigenvalues -- 2.41238 2.59612 2.69627 2.70355 2.70355 Alpha virt. eigenvalues -- 2.72544 2.76159 2.76159 2.77338 2.77338 Alpha virt. eigenvalues -- 2.81040 2.91798 2.91798 2.93435 2.93435 Alpha virt. eigenvalues -- 2.98552 3.00709 3.07666 3.07666 3.10326 Alpha virt. eigenvalues -- 3.12101 3.19364 3.23883 3.23883 3.25825 Alpha virt. eigenvalues -- 3.27177 3.27177 3.27753 3.29818 3.29818 Alpha virt. eigenvalues -- 3.41782 3.41782 3.47933 3.47933 3.50789 Alpha virt. eigenvalues -- 3.62746 3.62746 3.63612 3.63612 3.66740 Alpha virt. eigenvalues -- 3.66740 3.69038 3.77780 3.77780 3.82215 Alpha virt. eigenvalues -- 3.82215 3.83692 3.84620 3.95888 3.95888 Alpha virt. eigenvalues -- 3.96374 3.96763 4.00152 4.00152 4.09818 Alpha virt. eigenvalues -- 4.57954 4.57954 4.71333 4.92055 4.92055 Alpha virt. eigenvalues -- 5.47350 23.63944 24.21106 24.21106 24.22220 Alpha virt. eigenvalues -- 24.22220 24.37020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.777646 0.586766 -0.057405 -0.058882 -0.057405 0.586766 2 C 0.586766 4.777646 0.586766 -0.057405 -0.058882 -0.057405 3 C -0.057405 0.586766 4.777646 0.586766 -0.057405 -0.058882 4 C -0.058882 -0.057405 0.586766 4.777646 0.586766 -0.057405 5 C -0.057405 -0.058882 -0.057405 0.586766 4.777646 0.586766 6 C 0.586766 -0.057405 -0.058882 -0.057405 0.586766 4.777646 7 H -0.029224 0.015548 -0.008737 0.015548 -0.029224 0.378525 8 H 0.015548 -0.008737 0.015548 -0.029224 0.378525 -0.029224 9 H -0.008737 0.015548 -0.029224 0.378525 -0.029224 0.015548 10 H 0.015548 -0.029224 0.378525 -0.029224 0.015548 -0.008737 11 H -0.029224 0.378525 -0.029224 0.015548 -0.008737 0.015548 12 H 0.378525 -0.029224 0.015548 -0.008737 0.015548 -0.029224 7 8 9 10 11 12 1 C -0.029224 0.015548 -0.008737 0.015548 -0.029224 0.378525 2 C 0.015548 -0.008737 0.015548 -0.029224 0.378525 -0.029224 3 C -0.008737 0.015548 -0.029224 0.378525 -0.029224 0.015548 4 C 0.015548 -0.029224 0.378525 -0.029224 0.015548 -0.008737 5 C -0.029224 0.378525 -0.029224 0.015548 -0.008737 0.015548 6 C 0.378525 -0.029224 0.015548 -0.008737 0.015548 -0.029224 7 H 0.551861 -0.006849 -0.000310 0.000098 -0.000310 -0.006849 8 H -0.006849 0.551861 -0.006849 -0.000310 0.000098 -0.000310 9 H -0.000310 -0.006849 0.551861 -0.006849 -0.000310 0.000098 10 H 0.000098 -0.000310 -0.006849 0.551861 -0.006849 -0.000310 11 H -0.000310 0.000098 -0.000310 -0.006849 0.551861 -0.006849 12 H -0.006849 -0.000310 0.000098 -0.000310 -0.006849 0.551861 Mulliken charges: 1 1 C -0.119923 2 C -0.119923 3 C -0.119923 4 C -0.119923 5 C -0.119923 6 C -0.119923 7 H 0.119923 8 H 0.119923 9 H 0.119923 10 H 0.119923 11 H 0.119923 12 H 0.119923 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): = 437.0257 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= -32.0207 YY= -32.0207 ZZ= -39.6850 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5548 YY= 2.5548 ZZ= -5.1095 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= -260.9250 YYYY= -260.9250 ZZZZ= -47.2068 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.9750 XXZZ= -61.3122 YYZZ= -61.3122 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.096541053953D+02 E-N=-9.581622408781D+02 KE= 2.318937439110D+02 Symmetry AG KE= 7.468858612718D+01 Symmetry B1G KE= 3.782446498333D+01 Symmetry B2G KE= 2.228647602053D+00 Symmetry B3G KE= 2.228647602053D+00 Symmetry AU KE= 1.289018787541D-16 Symmetry B1U KE= 1.870829298237D+00 Symmetry B2U KE= 7.226187783075D+01 Symmetry B3U KE= 4.079069046740D+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 -0.056106694 0.000000000 -0.032393215 2 6 -0.056106694 0.000000000 0.032393215 3 6 0.000000000 0.000000000 0.064786430 4 6 0.056106694 0.000000000 0.032393215 5 6 0.056106694 0.000000000 -0.032393215 6 6 0.000000000 0.000000000 -0.064786430 7 1 0.000000000 0.000000000 0.012494739 8 1 -0.010820762 0.000000000 0.006247370 9 1 -0.010820762 0.000000000 -0.006247370 10 1 0.000000000 0.000000000 -0.012494739 11 1 0.010820762 0.000000000 -0.006247370 12 1 0.010820762 0.000000000 0.006247370 ------------------------------------------------------------------- Cartesian Forces: Max 0.064786430 RMS 0.026936345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052291691 RMS 0.017921246 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 --- 0.02850 0.02850 0.02850 0.02850 0.02850 Eigenvalues --- 0.02850 0.02850 0.02850 0.02850 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33254 0.33254 Eigenvalues --- 0.33254 0.33254 0.33254 0.33254 0.50110 Eigenvalues --- 0.50110 0.56662 0.56662 0.56662 0.56662 RFO step: Lambda=-3.00785131D-02 EMin= 2.85020548D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03416899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.81D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53684 0.05229 0.00000 0.08763 0.08763 2.62447 R2 2.53684 0.05229 0.00000 0.08763 0.08763 2.62447 R3 2.08607 -0.01249 0.00000 -0.03446 -0.03446 2.05162 R4 2.53684 0.05229 0.00000 0.08763 0.08763 2.62447 R5 2.08607 -0.01249 0.00000 -0.03446 -0.03446 2.05162 R6 2.53684 0.05229 0.00000 0.08763 0.08763 2.62447 R7 2.08607 -0.01249 0.00000 -0.03446 -0.03446 2.05162 R8 2.53684 0.05229 0.00000 0.08763 0.08763 2.62447 R9 2.08607 -0.01249 0.00000 -0.03446 -0.03446 2.05162 R10 2.53684 0.05229 0.00000 0.08763 0.08763 2.62447 R11 2.08607 -0.01249 0.00000 -0.03446 -0.03446 2.05162 R12 2.08607 -0.01249 0.00000 -0.03446 -0.03446 2.05162 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 0.052292 0.000450 NO RMS Force 0.017921 0.000300 NO Maximum Displacement 0.087635 0.001800 NO RMS Displacement 0.034169 0.001200 NO Predicted change in Energy=-1.583938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040161 0.000000 -0.023187 2 6 0 -0.040161 0.000000 1.365624 3 6 0 1.162584 0.000000 2.060030 4 6 0 2.365330 0.000000 1.365624 5 6 0 2.365330 0.000000 -0.023187 6 6 0 1.162584 0.000000 -0.717593 7 1 0 1.162584 0.000000 -1.803261 8 1 0 3.305547 0.000000 -0.566022 9 1 0 3.305547 0.000000 1.908458 10 1 0 1.162584 0.000000 3.145698 11 1 0 -0.980378 0.000000 1.908458 12 1 0 -0.980378 0.000000 -0.566022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388811 0.000000 3 C 2.405491 1.388811 0.000000 4 C 2.777622 2.405491 1.388811 0.000000 5 C 2.405491 2.777622 2.405491 1.388811 0.000000 6 C 1.388811 2.405491 2.777622 2.405491 1.388811 7 H 2.148316 3.389459 3.863291 3.389459 2.148316 8 H 3.389459 3.863291 3.389459 2.148316 1.085669 9 H 3.863291 3.389459 2.148316 1.085669 2.148316 10 H 3.389459 2.148316 1.085669 2.148316 3.389459 11 H 2.148316 1.085669 2.148316 3.389459 3.863291 12 H 1.085669 2.148316 3.389459 3.863291 3.389459 6 7 8 9 10 6 C 0.000000 7 H 1.085669 0.000000 8 H 2.148316 2.474480 0.000000 9 H 3.389459 4.285925 2.474480 0.000000 10 H 3.863291 4.948960 4.285925 2.474480 0.000000 11 H 3.389459 4.285925 4.948960 4.285925 2.474480 12 H 2.148316 2.474480 4.285925 4.948960 4.285925 11 12 11 H 0.000000 12 H 2.474480 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 1.388811 0.000000 2 6 0 -1.202746 0.694406 0.000000 3 6 0 -1.202746 -0.694406 0.000000 4 6 0 0.000000 -1.388811 0.000000 5 6 0 1.202746 -0.694406 0.000000 6 6 0 1.202746 0.694406 0.000000 7 1 0 2.142962 1.237240 0.000000 8 1 0 2.142962 -1.237240 0.000000 9 1 0 0.000000 -2.474480 0.000000 10 1 0 -2.142962 -1.237240 0.000000 11 1 0 -2.142962 1.237240 0.000000 12 1 0 0.000000 2.474480 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7462372 5.7462372 2.8731186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 45 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 41 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.1941501833 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= 198 RedAO= T EigKep= 3.26D-06 NBF= 41 31 11 16 11 16 41 31 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 41 31 11 16 11 16 41 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/124686/Gau-8623.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 (?A) (B2G) (B2G) (?A) (?A) (B2G) (?A) (B2G) (B2G) (?A) (?A) (?A) (B2G) (B2G) (B2G) (B2G) (?B) (?A) (?A) (?C) (?C) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (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) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=219645432. 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(RM062X) = -232.206159305 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0041 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 -0.001786005 0.000000000 -0.001031151 2 6 -0.001786005 0.000000000 0.001031151 3 6 0.000000000 0.000000000 0.002062301 4 6 0.001786005 0.000000000 0.001031151 5 6 0.001786005 0.000000000 -0.001031151 6 6 0.000000000 0.000000000 -0.002062301 7 1 0.000000000 0.000000000 0.001873072 8 1 -0.001622128 0.000000000 0.000936536 9 1 -0.001622128 0.000000000 -0.000936536 10 1 0.000000000 0.000000000 -0.001873072 11 1 0.001622128 0.000000000 -0.000936536 12 1 0.001622128 0.000000000 0.000936536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062301 RMS 0.001137357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873072 RMS 0.000627535 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= -1.48D-02 DEPred=-1.58D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 5.0454D-01 6.9197D-01 Trust test= 9.34D-01 RLast= 2.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02850 0.02850 0.02850 0.02850 0.02850 Eigenvalues --- 0.02850 0.02850 0.02850 0.02850 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.32754 0.33254 Eigenvalues --- 0.33254 0.33254 0.33254 0.33254 0.50464 Eigenvalues --- 0.50464 0.56662 0.56662 0.56662 0.59777 RFO step: Lambda=-5.78181834D-05 EMin= 2.85020548D-02 Quartic linear search produced a step of 0.01828. Iteration 1 RMS(Cart)= 0.00177340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.36D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62447 0.00019 0.00160 -0.00106 0.00054 2.62501 R2 2.62447 0.00019 0.00160 -0.00106 0.00054 2.62501 R3 2.05162 -0.00187 -0.00063 -0.00520 -0.00583 2.04578 R4 2.62447 0.00019 0.00160 -0.00106 0.00054 2.62501 R5 2.05162 -0.00187 -0.00063 -0.00520 -0.00583 2.04578 R6 2.62447 0.00019 0.00160 -0.00106 0.00054 2.62501 R7 2.05162 -0.00187 -0.00063 -0.00520 -0.00583 2.04578 R8 2.62447 0.00019 0.00160 -0.00106 0.00054 2.62501 R9 2.05162 -0.00187 -0.00063 -0.00520 -0.00583 2.04578 R10 2.62447 0.00019 0.00160 -0.00106 0.00054 2.62501 R11 2.05162 -0.00187 -0.00063 -0.00520 -0.00583 2.04578 R12 2.05162 -0.00187 -0.00063 -0.00520 -0.00583 2.04578 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 0.001873 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.005293 0.001800 NO RMS Displacement 0.001773 0.001200 NO Predicted change in Energy=-3.233357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040409 0.000000 -0.023330 2 6 0 -0.040409 0.000000 1.365767 3 6 0 1.162584 0.000000 2.060316 4 6 0 2.365578 0.000000 1.365767 5 6 0 2.365578 0.000000 -0.023330 6 6 0 1.162584 0.000000 -0.717879 7 1 0 1.162584 0.000000 -1.800461 8 1 0 3.303121 0.000000 -0.564621 9 1 0 3.303121 0.000000 1.907058 10 1 0 1.162584 0.000000 3.142898 11 1 0 -0.977953 0.000000 1.907058 12 1 0 -0.977953 0.000000 -0.564621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389098 0.000000 3 C 2.405987 1.389098 0.000000 4 C 2.778195 2.405987 1.389098 0.000000 5 C 2.405987 2.778195 2.405987 1.389098 0.000000 6 C 1.389098 2.405987 2.778195 2.405987 1.389098 7 H 2.146016 3.387063 3.860777 3.387063 2.146016 8 H 3.387063 3.860777 3.387063 2.146016 1.082582 9 H 3.860777 3.387063 2.146016 1.082582 2.146016 10 H 3.387063 2.146016 1.082582 2.146016 3.387063 11 H 2.146016 1.082582 2.146016 3.387063 3.860777 12 H 1.082582 2.146016 3.387063 3.860777 3.387063 6 7 8 9 10 6 C 0.000000 7 H 1.082582 0.000000 8 H 2.146016 2.471679 0.000000 9 H 3.387063 4.281074 2.471679 0.000000 10 H 3.860777 4.943358 4.281074 2.471679 0.000000 11 H 3.387063 4.281074 4.943358 4.281074 2.471679 12 H 2.146016 2.471679 4.281074 4.943358 4.281074 11 12 11 H 0.000000 12 H 2.471679 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 1.389098 0.000000 2 6 0 -1.202994 0.694549 0.000000 3 6 0 -1.202994 -0.694549 0.000000 4 6 0 0.000000 -1.389098 0.000000 5 6 0 1.202994 -0.694549 0.000000 6 6 0 1.202994 0.694549 0.000000 7 1 0 2.140537 1.235840 0.000000 8 1 0 2.140537 -1.235840 0.000000 9 1 0 0.000000 -2.471679 0.000000 10 1 0 -2.140537 -1.235840 0.000000 11 1 0 -2.140537 1.235840 0.000000 12 1 0 0.000000 2.471679 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7471023 5.7471023 2.8735511 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 45 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 41 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.2460016268 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= 198 RedAO= T EigKep= 3.26D-06 NBF= 41 31 11 16 11 16 41 31 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 41 31 11 16 11 16 41 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/124686/Gau-8623.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 (?A) (B2G) (B2G) (?A) (?A) (B2G) (?A) (B2G) (B2G) (?A) (?A) (?A) (B2G) (B2G) (B2G) (B2G) (?B) (?A) (?A) (?C) (?C) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=219645432. 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(RM062X) = -232.206188816 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0040 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 0.000212726 0.000000000 0.000122817 2 6 0.000212726 0.000000000 -0.000122817 3 6 0.000000000 0.000000000 -0.000245635 4 6 -0.000212726 0.000000000 -0.000122817 5 6 -0.000212726 0.000000000 0.000122817 6 6 0.000000000 0.000000000 0.000245635 7 1 0.000000000 0.000000000 -0.000206963 8 1 0.000179235 0.000000000 -0.000103481 9 1 0.000179235 0.000000000 0.000103481 10 1 0.000000000 0.000000000 0.000206963 11 1 -0.000179235 0.000000000 0.000103481 12 1 -0.000179235 0.000000000 -0.000103481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245635 RMS 0.000131130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206963 RMS 0.000070182 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= -2.95D-05 DEPred=-3.23D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 8.4853D-01 4.3054D-02 Trust test= 9.13D-01 RLast= 1.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.02850 0.02850 0.02850 0.02850 0.02850 Eigenvalues --- 0.02850 0.02850 0.02850 0.02850 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33254 0.33254 Eigenvalues --- 0.33254 0.33254 0.33254 0.35694 0.50466 Eigenvalues --- 0.50466 0.56662 0.56662 0.56662 0.59429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.43814601D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89979 0.10021 Iteration 1 RMS(Cart)= 0.00016910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.84D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62501 -0.00004 -0.00005 -0.00003 -0.00008 2.62493 R2 2.62501 -0.00004 -0.00005 -0.00003 -0.00008 2.62493 R3 2.04578 0.00021 0.00058 0.00000 0.00058 2.04636 R4 2.62501 -0.00004 -0.00005 -0.00003 -0.00008 2.62493 R5 2.04578 0.00021 0.00058 0.00000 0.00058 2.04636 R6 2.62501 -0.00004 -0.00005 -0.00003 -0.00008 2.62493 R7 2.04578 0.00021 0.00058 0.00000 0.00058 2.04636 R8 2.62501 -0.00004 -0.00005 -0.00003 -0.00008 2.62493 R9 2.04578 0.00021 0.00058 0.00000 0.00058 2.04636 R10 2.62501 -0.00004 -0.00005 -0.00003 -0.00008 2.62493 R11 2.04578 0.00021 0.00058 0.00000 0.00058 2.04636 R12 2.04578 0.00021 0.00058 0.00000 0.00058 2.04636 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 0.000207 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.705365D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3891 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3891 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0826 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3891 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0826 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3891 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0826 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3891 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0826 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3891 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0826 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0826 -DE/DX = 0.0002 ! ! 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 -0.040409 0.000000 -0.023330 2 6 0 -0.040409 0.000000 1.365767 3 6 0 1.162584 0.000000 2.060316 4 6 0 2.365578 0.000000 1.365767 5 6 0 2.365578 0.000000 -0.023330 6 6 0 1.162584 0.000000 -0.717879 7 1 0 1.162584 0.000000 -1.800461 8 1 0 3.303121 0.000000 -0.564621 9 1 0 3.303121 0.000000 1.907058 10 1 0 1.162584 0.000000 3.142898 11 1 0 -0.977953 0.000000 1.907058 12 1 0 -0.977953 0.000000 -0.564621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389098 0.000000 3 C 2.405987 1.389098 0.000000 4 C 2.778195 2.405987 1.389098 0.000000 5 C 2.405987 2.778195 2.405987 1.389098 0.000000 6 C 1.389098 2.405987 2.778195 2.405987 1.389098 7 H 2.146016 3.387063 3.860777 3.387063 2.146016 8 H 3.387063 3.860777 3.387063 2.146016 1.082582 9 H 3.860777 3.387063 2.146016 1.082582 2.146016 10 H 3.387063 2.146016 1.082582 2.146016 3.387063 11 H 2.146016 1.082582 2.146016 3.387063 3.860777 12 H 1.082582 2.146016 3.387063 3.860777 3.387063 6 7 8 9 10 6 C 0.000000 7 H 1.082582 0.000000 8 H 2.146016 2.471679 0.000000 9 H 3.387063 4.281074 2.471679 0.000000 10 H 3.860777 4.943358 4.281074 2.471679 0.000000 11 H 3.387063 4.281074 4.943358 4.281074 2.471679 12 H 2.146016 2.471679 4.281074 4.943358 4.281074 11 12 11 H 0.000000 12 H 2.471679 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 1.389098 0.000000 2 6 0 -1.202994 0.694549 0.000000 3 6 0 -1.202994 -0.694549 0.000000 4 6 0 0.000000 -1.389098 0.000000 5 6 0 1.202994 -0.694549 0.000000 6 6 0 1.202994 0.694549 0.000000 7 1 0 2.140537 1.235840 0.000000 8 1 0 2.140537 -1.235840 0.000000 9 1 0 0.000000 -2.471679 0.000000 10 1 0 -2.140537 -1.235840 0.000000 11 1 0 -2.140537 1.235840 0.000000 12 1 0 0.000000 2.471679 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7471023 5.7471023 2.8735511 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (B2G) (B2G) (?B) (?B) (?C) (?A) (B2G) (B2G) (?B) (?B) (?A) (?C) (?C) (B2G) (B2G) (?D) (?B) (?B) (?D) (?D) Virtual (?A) (?D) (?D) (B2G) (B2G) (?B) (?B) (?D) (?C) (?A) (?D) (?D) (?C) (?B) (?B) (?D) (?D) (?D) (B2G) (B2G) (?A) (B2G) (B2G) (?B) (?B) (?D) (B2G) (B2G) (?C) (?A) (?B) (?B) (?C) (?B) (?B) (B2G) (B2G) (?A) (?C) (?D) (?C) (B2G) (B2G) (?D) (?B) (?B) (?D) (?D) (?A) (?A) (?D) (?D) (B2G) (B2G) (?D) (?B) (?B) (?A) (?D) (?C) (?D) (?D) (B2G) (B2G) (B2G) (B2G) (?B) (?B) (?A) (?A) (?D) (?D) (?C) (?B) (?B) (?C) (?D) (?D) (?A) (?C) (?D) (?D) (?D) (?B) (?B) (B2G) (B2G) (B2G) (B2G) (?C) (?B) (?B) (B2G) (B2G) (?B) (?B) (?A) (?D) (?D) (?D) (?D) (?C) (?C) (?D) (?D) (?A) (?D) (?B) (?B) (B2G) (B2G) (?A) (B2G) (B2G) (?A) (?D) (B2G) (B2G) (?B) (?B) (?C) (?D) (?D) (?D) (?D) (?C) (?B) (?B) (?D) (?A) (?D) (?D) (?C) (B2G) (B2G) (?C) (?D) (?D) (?D) (?D) (?B) (?B) (?A) (?B) (?B) (?D) (?D) (B2G) (B2G) (?D) (?D) (?D) (?D) (B2G) (B2G) (?B) (?B) (?A) (?A) (?C) (?B) (?B) (?C) (B2G) (B2G) (?B) (?B) (?C) (B2G) (B2G) (?A) (?A) (?B) (?B) (B2G) (B2G) (?C) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.54290 -10.54253 -10.54253 -10.54170 -10.54170 Alpha occ. eigenvalues -- -10.54130 -0.96303 -0.84526 -0.84526 -0.68795 Alpha occ. eigenvalues -- -0.68795 -0.60346 -0.53425 -0.51652 -0.49046 Alpha occ. eigenvalues -- -0.49046 -0.44086 -0.40469 -0.40469 -0.30892 Alpha occ. eigenvalues -- -0.30892 Alpha virt. eigenvalues -- 0.01710 0.01870 0.01870 0.02902 0.02902 Alpha virt. eigenvalues -- 0.04887 0.04887 0.07243 0.08058 0.09387 Alpha virt. eigenvalues -- 0.09765 0.09765 0.10414 0.14228 0.14228 Alpha virt. eigenvalues -- 0.14484 0.14484 0.14905 0.16468 0.16468 Alpha virt. eigenvalues -- 0.19081 0.19499 0.19499 0.21723 0.21723 Alpha virt. eigenvalues -- 0.23100 0.23228 0.23228 0.24823 0.25438 Alpha virt. eigenvalues -- 0.26070 0.26070 0.28537 0.35625 0.35625 Alpha virt. eigenvalues -- 0.36022 0.36022 0.43465 0.47486 0.49265 Alpha virt. eigenvalues -- 0.53493 0.55503 0.55503 0.56233 0.56298 Alpha virt. eigenvalues -- 0.56298 0.56726 0.56726 0.56923 0.59866 Alpha virt. eigenvalues -- 0.64522 0.64522 0.68761 0.68761 0.68978 Alpha virt. eigenvalues -- 0.69053 0.69053 0.69606 0.70862 0.76388 Alpha virt. eigenvalues -- 0.81007 0.81007 0.82977 0.82977 0.84711 Alpha virt. eigenvalues -- 0.84711 0.85560 0.85560 0.86102 0.88699 Alpha virt. eigenvalues -- 0.89169 0.89169 0.89817 1.03907 1.03907 Alpha virt. eigenvalues -- 1.14163 1.16365 1.16365 1.22807 1.24737 Alpha virt. eigenvalues -- 1.26801 1.26801 1.33111 1.35642 1.35642 Alpha virt. eigenvalues -- 1.36695 1.36695 1.38843 1.38843 1.51079 Alpha virt. eigenvalues -- 1.53571 1.53571 1.57843 1.57843 1.60665 Alpha virt. eigenvalues -- 1.60665 1.60882 1.61518 1.66463 1.82104 Alpha virt. eigenvalues -- 1.82104 1.90330 1.96854 2.02627 2.02627 Alpha virt. eigenvalues -- 2.19919 2.24390 2.35327 2.35327 2.39114 Alpha virt. eigenvalues -- 2.39114 2.60257 2.67963 2.67963 2.68725 Alpha virt. eigenvalues -- 2.69947 2.77054 2.77054 2.77421 2.77421 Alpha virt. eigenvalues -- 2.80169 2.90679 2.90679 2.90926 2.90926 Alpha virt. eigenvalues -- 3.02149 3.03670 3.03670 3.06070 3.11970 Alpha virt. eigenvalues -- 3.13389 3.18358 3.20385 3.24219 3.24219 Alpha virt. eigenvalues -- 3.26960 3.30187 3.30187 3.31471 3.31471 Alpha virt. eigenvalues -- 3.39280 3.39280 3.44438 3.46191 3.46191 Alpha virt. eigenvalues -- 3.58432 3.58432 3.60453 3.60453 3.60676 Alpha virt. eigenvalues -- 3.60676 3.65845 3.74585 3.75716 3.75716 Alpha virt. eigenvalues -- 3.80819 3.80819 3.85738 3.90126 3.91088 Alpha virt. eigenvalues -- 3.94074 3.94074 3.95921 4.00098 4.00098 Alpha virt. eigenvalues -- 4.52329 4.52329 4.63026 4.83031 4.83031 Alpha virt. eigenvalues -- 5.29293 23.69854 24.07706 24.07706 24.14548 Alpha virt. eigenvalues -- 24.14548 24.21069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.774935 0.584766 -0.048816 -0.066518 -0.048816 0.584766 2 C 0.584766 4.774935 0.584766 -0.048816 -0.066518 -0.048816 3 C -0.048816 0.584766 4.774935 0.584766 -0.048816 -0.066518 4 C -0.066518 -0.048816 0.584766 4.774935 0.584766 -0.048816 5 C -0.048816 -0.066518 -0.048816 0.584766 4.774935 0.584766 6 C 0.584766 -0.048816 -0.066518 -0.048816 0.584766 4.774935 7 H -0.030275 0.012638 -0.004519 0.012638 -0.030275 0.382519 8 H 0.012638 -0.004519 0.012638 -0.030275 0.382519 -0.030275 9 H -0.004519 0.012638 -0.030275 0.382519 -0.030275 0.012638 10 H 0.012638 -0.030275 0.382519 -0.030275 0.012638 -0.004519 11 H -0.030275 0.382519 -0.030275 0.012638 -0.004519 0.012638 12 H 0.382519 -0.030275 0.012638 -0.004519 0.012638 -0.030275 7 8 9 10 11 12 1 C -0.030275 0.012638 -0.004519 0.012638 -0.030275 0.382519 2 C 0.012638 -0.004519 0.012638 -0.030275 0.382519 -0.030275 3 C -0.004519 0.012638 -0.030275 0.382519 -0.030275 0.012638 4 C 0.012638 -0.030275 0.382519 -0.030275 0.012638 -0.004519 5 C -0.030275 0.382519 -0.030275 0.012638 -0.004519 0.012638 6 C 0.382519 -0.030275 0.012638 -0.004519 0.012638 -0.030275 7 H 0.544344 -0.004811 -0.000285 0.000080 -0.000285 -0.004811 8 H -0.004811 0.544344 -0.004811 -0.000285 0.000080 -0.000285 9 H -0.000285 -0.004811 0.544344 -0.004811 -0.000285 0.000080 10 H 0.000080 -0.000285 -0.004811 0.544344 -0.004811 -0.000285 11 H -0.000285 0.000080 -0.000285 -0.004811 0.544344 -0.004811 12 H -0.004811 -0.000285 0.000080 -0.000285 -0.004811 0.544344 Mulliken charges: 1 1 C -0.123042 2 C -0.123042 3 C -0.123042 4 C -0.123042 5 C -0.123042 6 C -0.123042 7 H 0.123042 8 H 0.123042 9 H 0.123042 10 H 0.123042 11 H 0.123042 12 H 0.123042 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): = 456.1352 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= -31.7287 YY= -31.7287 ZZ= -40.3416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8710 YY= 2.8710 ZZ= -5.7420 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= -270.5003 YYYY= -270.5003 ZZZZ= -49.2528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.1668 XXZZ= -64.3498 YYZZ= -64.3498 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.042460016268D+02 E-N=-9.468313231383D+02 KE= 2.312850502396D+02 Symmetry AG KE= 7.455293082117D+01 Symmetry B1G KE= 3.775226815559D+01 Symmetry B2G KE= 2.186705328862D+00 Symmetry B3G KE= 2.186705328862D+00 Symmetry AU KE=-3.980535104763D-16 Symmetry B1U KE= 1.844011275876D+00 Symmetry B2U KE= 7.220506271075D+01 Symmetry B3U KE= 4.055736661845D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,3,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.38909751 B2=1.38909751 B3=1.38909751 B4=1.38909751 B5=1.38909751 B6=1.08258168 B7=1.08258168 B8=1.08258168 B9=1.08258168 B10=1.08258168 B11=1.08258168 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-0-1\FOpt\RM062X\6-311+G(2d,p)\C6H6\ZDANOVSKAIA\30-May -2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Benzene\\0 ,1\C,-0.0404092953,0.0000000012,-0.0233303175\C,-0.0404092953,-0.00000 00002,1.3657671955\C,1.1625844393,-0.0000000009,2.060315952\C,2.365578 174,-0.0000000002,1.3657671955\C,2.365578174,0.0000000012,-0.023330317 5\C,1.1625844393,0.0000000018,-0.717879074\H,1.1625844393,0.0000000029 ,-1.8004607584\H,3.3031214143,0.0000000017,-0.5646211597\H,3.303121414 3,-0.0000000007,1.9070580377\H,1.1625844393,-0.0000000019,3.1428976364 \H,-0.9779525356,-0.0000000007,1.9070580377\H,-0.9779525356,0.00000000 17,-0.5646211597\\Version=EM64L-G09RevD.01\HF=-232.2061888\RMSD=2.293e -09\RMSF=1.311e-04\Dipole=0.,0.,0.\Quadrupole=2.1345072,-4.2690144,2.1 345072,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 2 minutes 18.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 30 15:26:52 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-13362/124686/Gau-8623.chk" ------- Benzene ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0404092953,0.0000000012,-0.0233303175 C,0,-0.0404092953,-0.0000000002,1.3657671955 C,0,1.1625844393,-0.0000000009,2.060315952 C,0,2.365578174,-0.0000000002,1.3657671955 C,0,2.365578174,0.0000000012,-0.0233303175 C,0,1.1625844393,0.0000000018,-0.717879074 H,0,1.1625844393,0.0000000029,-1.8004607584 H,0,3.3031214143,0.0000000017,-0.5646211597 H,0,3.3031214143,-0.0000000007,1.9070580377 H,0,1.1625844393,-0.0000000019,3.1428976364 H,0,-0.9779525356,-0.0000000007,1.9070580377 H,0,-0.9779525356,0.0000000017,-0.5646211597 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3891 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3891 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0826 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3891 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0826 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3891 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0826 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3891 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3891 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0826 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 -0.040409 0.000000 -0.023330 2 6 0 -0.040409 0.000000 1.365767 3 6 0 1.162584 0.000000 2.060316 4 6 0 2.365578 0.000000 1.365767 5 6 0 2.365578 0.000000 -0.023330 6 6 0 1.162584 0.000000 -0.717879 7 1 0 1.162584 0.000000 -1.800461 8 1 0 3.303121 0.000000 -0.564621 9 1 0 3.303121 0.000000 1.907058 10 1 0 1.162584 0.000000 3.142898 11 1 0 -0.977953 0.000000 1.907058 12 1 0 -0.977953 0.000000 -0.564621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389098 0.000000 3 C 2.405987 1.389098 0.000000 4 C 2.778195 2.405987 1.389098 0.000000 5 C 2.405987 2.778195 2.405987 1.389098 0.000000 6 C 1.389098 2.405987 2.778195 2.405987 1.389098 7 H 2.146016 3.387063 3.860777 3.387063 2.146016 8 H 3.387063 3.860777 3.387063 2.146016 1.082582 9 H 3.860777 3.387063 2.146016 1.082582 2.146016 10 H 3.387063 2.146016 1.082582 2.146016 3.387063 11 H 2.146016 1.082582 2.146016 3.387063 3.860777 12 H 1.082582 2.146016 3.387063 3.860777 3.387063 6 7 8 9 10 6 C 0.000000 7 H 1.082582 0.000000 8 H 2.146016 2.471679 0.000000 9 H 3.387063 4.281074 2.471679 0.000000 10 H 3.860777 4.943358 4.281074 2.471679 0.000000 11 H 3.387063 4.281074 4.943358 4.281074 2.471679 12 H 2.146016 2.471679 4.281074 4.943358 4.281074 11 12 11 H 0.000000 12 H 2.471679 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 1.389098 0.000000 2 6 0 -1.202994 0.694549 0.000000 3 6 0 -1.202994 -0.694549 0.000000 4 6 0 0.000000 -1.389098 0.000000 5 6 0 1.202994 -0.694549 0.000000 6 6 0 1.202994 0.694549 0.000000 7 1 0 2.140537 1.235840 0.000000 8 1 0 2.140537 -1.235840 0.000000 9 1 0 0.000000 -2.471679 0.000000 10 1 0 -2.140537 -1.235840 0.000000 11 1 0 -2.140537 1.235840 0.000000 12 1 0 0.000000 2.471679 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7471023 5.7471023 2.8735511 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 45 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 41 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.2460016268 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= 198 RedAO= T EigKep= 3.26D-06 NBF= 41 31 11 16 11 16 41 31 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 41 31 11 16 11 16 41 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/124686/Gau-8623.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 (?A) (B2G) (B2G) (?B) (?B) (?C) (?A) (B2G) (B2G) (?B) (?B) (?A) (?C) (?C) (B2G) (B2G) (?D) (?B) (?B) (?D) (?D) Virtual (?A) (?D) (?D) (B2G) (B2G) (?B) (?B) (?D) (?C) (?A) (?D) (?D) (?C) (?B) (?B) (?D) (?D) (?D) (B2G) (B2G) (?A) (B2G) (B2G) (?B) (?B) (?D) (B2G) (B2G) (?C) (?A) (?B) (?B) (?C) (?B) (?B) (B2G) (B2G) (?A) (?C) (?D) (?C) (B2G) (B2G) (?D) (?B) (?B) (?D) (?D) (?A) (?A) (?D) (?D) (B2G) (B2G) (?D) (?B) (?B) (?A) (?D) (?C) (?D) (?D) (B2G) (B2G) (B2G) (B2G) (?B) (?B) (?A) (?A) (?D) (?D) (?C) (?B) (?B) (?C) (?D) (?D) (?A) (?C) (?D) (?D) (?D) (?B) (?B) (B2G) (B2G) (B2G) (B2G) (?C) (?B) (?B) (B2G) (B2G) (?B) (?B) (?A) (?D) (?D) (?D) (?D) (?C) (?C) (?D) (?D) (?A) (?D) (?B) (?B) (B2G) (B2G) (?A) (B2G) (B2G) (?A) (?D) (B2G) (B2G) (?B) (?B) (?C) (?D) (?D) (?D) (?D) (?C) (?B) (?B) (?D) (?A) (?D) (?D) (?C) (B2G) (B2G) (?C) (?D) (?D) (?D) (?D) (?B) (?B) (?A) (?B) (?B) (?D) (?D) (B2G) (B2G) (?D) (?D) (?D) (?D) (B2G) (B2G) (?B) (?B) (?A) (?A) (?C) (?B) (?B) (?C) (B2G) (B2G) (?B) (?B) (?C) (B2G) (B2G) (?A) (?A) (?B) (?B) (B2G) (B2G) (?C) Keep R1 ints in memory in symmetry-blocked form, NReq=219645432. 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(RM062X) = -232.206188816 A.U. after 1 cycles NFock= 1 Conv=0.25D-09 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 198 NOA= 21 NOB= 21 NVA= 177 NVB= 177 **** Warning!!: The largest alpha MO coefficient is 0.13506117D+03 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=219495938. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.13D-14 1.11D-08 XBig12= 5.66D+01 4.39D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.13D-14 1.11D-08 XBig12= 1.38D+01 1.06D+00. 9 vectors produced by pass 2 Test12= 4.13D-14 1.11D-08 XBig12= 1.01D+00 2.35D-01. 9 vectors produced by pass 3 Test12= 4.13D-14 1.11D-08 XBig12= 2.05D-02 4.18D-02. 9 vectors produced by pass 4 Test12= 4.13D-14 1.11D-08 XBig12= 4.95D-04 5.21D-03. 9 vectors produced by pass 5 Test12= 4.13D-14 1.11D-08 XBig12= 5.19D-06 4.25D-04. 9 vectors produced by pass 6 Test12= 4.13D-14 1.11D-08 XBig12= 4.77D-08 4.66D-05. 9 vectors produced by pass 7 Test12= 4.13D-14 1.11D-08 XBig12= 7.84D-10 6.04D-06. 7 vectors produced by pass 8 Test12= 4.13D-14 1.11D-08 XBig12= 5.20D-12 6.21D-07. 3 vectors produced by pass 9 Test12= 4.13D-14 1.11D-08 XBig12= 6.78D-14 7.54D-08. 2 vectors produced by pass 10 Test12= 4.13D-14 1.11D-08 XBig12= 1.37D-14 4.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.18D-15 Solved reduced A of dimension 84 with 9 vectors. Isotropic polarizability for W= 0.000000 65.26 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 (?A) (B2G) (B2G) (?B) (?B) (?C) (?A) (B2G) (B2G) (?B) (?B) (?A) (?C) (?C) (B2G) (B2G) (?D) (?B) (?B) (?D) (?D) Virtual (?A) (?D) (?D) (B2G) (B2G) (?B) (?B) (?D) (?C) (?A) (?D) (?D) (?C) (?B) (?B) (?D) (?D) (?D) (B2G) (B2G) (?A) (B2G) (B2G) (?B) (?B) (?D) (B2G) (B2G) (?C) (?A) (?B) (?B) (?C) (?B) (?B) (B2G) (B2G) (?A) (?C) (?D) (?C) (B2G) (B2G) (?D) (?B) (?B) (?D) (?D) (?A) (?A) (?D) (?D) (B2G) (B2G) (?D) (?B) (?B) (?A) (?D) (?C) (?D) (?D) (B2G) (B2G) (B2G) (B2G) (?B) (?B) (?A) (?A) (?D) (?D) (?C) (?B) (?B) (?C) (?D) (?D) (?A) (?C) (?D) (?D) (?D) (?B) (?B) (B2G) (B2G) (B2G) (B2G) (?C) (?B) (?B) (B2G) (B2G) (?B) (?B) (?A) (?D) (?D) (?D) (?D) (?C) (?C) (?D) (?D) (?A) (?D) (?B) (?B) (B2G) (B2G) (?A) (B2G) (B2G) (?A) (?D) (B2G) (B2G) (?B) (?B) (?C) (?D) (?D) (?D) (?D) (?C) (?B) (?B) (?D) (?A) (?D) (?D) (?C) (B2G) (B2G) (?C) (?D) (?D) (?D) (?D) (?B) (?B) (?A) (?B) (?B) (?D) (?D) (B2G) (B2G) (?D) (?D) (?D) (?D) (B2G) (B2G) (?B) (?B) (?A) (?A) (?C) (?B) (?B) (?C) (B2G) (B2G) (?B) (?B) (?C) (B2G) (B2G) (?A) (?A) (?B) (?B) (B2G) (B2G) (?C) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.54290 -10.54253 -10.54253 -10.54170 -10.54170 Alpha occ. eigenvalues -- -10.54130 -0.96303 -0.84526 -0.84526 -0.68795 Alpha occ. eigenvalues -- -0.68795 -0.60346 -0.53425 -0.51652 -0.49046 Alpha occ. eigenvalues -- -0.49046 -0.44086 -0.40469 -0.40469 -0.30892 Alpha occ. eigenvalues -- -0.30892 Alpha virt. eigenvalues -- 0.01710 0.01870 0.01870 0.02902 0.02902 Alpha virt. eigenvalues -- 0.04887 0.04887 0.07243 0.08058 0.09387 Alpha virt. eigenvalues -- 0.09765 0.09765 0.10414 0.14228 0.14228 Alpha virt. eigenvalues -- 0.14484 0.14484 0.14905 0.16468 0.16468 Alpha virt. eigenvalues -- 0.19081 0.19499 0.19499 0.21723 0.21723 Alpha virt. eigenvalues -- 0.23100 0.23228 0.23228 0.24823 0.25438 Alpha virt. eigenvalues -- 0.26070 0.26070 0.28537 0.35625 0.35625 Alpha virt. eigenvalues -- 0.36022 0.36022 0.43465 0.47486 0.49265 Alpha virt. eigenvalues -- 0.53493 0.55503 0.55503 0.56233 0.56298 Alpha virt. eigenvalues -- 0.56298 0.56726 0.56726 0.56923 0.59866 Alpha virt. eigenvalues -- 0.64522 0.64522 0.68761 0.68761 0.68978 Alpha virt. eigenvalues -- 0.69053 0.69053 0.69606 0.70862 0.76388 Alpha virt. eigenvalues -- 0.81007 0.81007 0.82977 0.82977 0.84711 Alpha virt. eigenvalues -- 0.84711 0.85560 0.85560 0.86102 0.88699 Alpha virt. eigenvalues -- 0.89169 0.89169 0.89817 1.03907 1.03907 Alpha virt. eigenvalues -- 1.14163 1.16365 1.16365 1.22807 1.24737 Alpha virt. eigenvalues -- 1.26801 1.26801 1.33111 1.35642 1.35642 Alpha virt. eigenvalues -- 1.36695 1.36695 1.38843 1.38843 1.51079 Alpha virt. eigenvalues -- 1.53571 1.53571 1.57843 1.57843 1.60665 Alpha virt. eigenvalues -- 1.60665 1.60882 1.61518 1.66463 1.82104 Alpha virt. eigenvalues -- 1.82104 1.90330 1.96854 2.02627 2.02627 Alpha virt. eigenvalues -- 2.19919 2.24390 2.35327 2.35327 2.39114 Alpha virt. eigenvalues -- 2.39114 2.60257 2.67963 2.67963 2.68725 Alpha virt. eigenvalues -- 2.69947 2.77054 2.77054 2.77421 2.77421 Alpha virt. eigenvalues -- 2.80169 2.90679 2.90679 2.90926 2.90926 Alpha virt. eigenvalues -- 3.02149 3.03670 3.03670 3.06070 3.11970 Alpha virt. eigenvalues -- 3.13389 3.18358 3.20385 3.24219 3.24219 Alpha virt. eigenvalues -- 3.26960 3.30187 3.30187 3.31471 3.31471 Alpha virt. eigenvalues -- 3.39280 3.39280 3.44438 3.46191 3.46191 Alpha virt. eigenvalues -- 3.58432 3.58432 3.60453 3.60453 3.60676 Alpha virt. eigenvalues -- 3.60676 3.65845 3.74585 3.75716 3.75716 Alpha virt. eigenvalues -- 3.80819 3.80819 3.85738 3.90126 3.91088 Alpha virt. eigenvalues -- 3.94074 3.94074 3.95921 4.00098 4.00098 Alpha virt. eigenvalues -- 4.52329 4.52329 4.63026 4.83031 4.83031 Alpha virt. eigenvalues -- 5.29293 23.69854 24.07706 24.07706 24.14548 Alpha virt. eigenvalues -- 24.14548 24.21069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.774935 0.584766 -0.048816 -0.066518 -0.048816 0.584766 2 C 0.584766 4.774935 0.584766 -0.048816 -0.066518 -0.048816 3 C -0.048816 0.584766 4.774935 0.584766 -0.048816 -0.066518 4 C -0.066518 -0.048816 0.584766 4.774935 0.584766 -0.048816 5 C -0.048816 -0.066518 -0.048816 0.584766 4.774935 0.584766 6 C 0.584766 -0.048816 -0.066518 -0.048816 0.584766 4.774935 7 H -0.030275 0.012638 -0.004519 0.012638 -0.030275 0.382519 8 H 0.012638 -0.004519 0.012638 -0.030275 0.382519 -0.030275 9 H -0.004519 0.012638 -0.030275 0.382519 -0.030275 0.012638 10 H 0.012638 -0.030275 0.382519 -0.030275 0.012638 -0.004519 11 H -0.030275 0.382519 -0.030275 0.012638 -0.004519 0.012638 12 H 0.382519 -0.030275 0.012638 -0.004519 0.012638 -0.030275 7 8 9 10 11 12 1 C -0.030275 0.012638 -0.004519 0.012638 -0.030275 0.382519 2 C 0.012638 -0.004519 0.012638 -0.030275 0.382519 -0.030275 3 C -0.004519 0.012638 -0.030275 0.382519 -0.030275 0.012638 4 C 0.012638 -0.030275 0.382519 -0.030275 0.012638 -0.004519 5 C -0.030275 0.382519 -0.030275 0.012638 -0.004519 0.012638 6 C 0.382519 -0.030275 0.012638 -0.004519 0.012638 -0.030275 7 H 0.544344 -0.004811 -0.000285 0.000080 -0.000285 -0.004811 8 H -0.004811 0.544344 -0.004811 -0.000285 0.000080 -0.000285 9 H -0.000285 -0.004811 0.544344 -0.004811 -0.000285 0.000080 10 H 0.000080 -0.000285 -0.004811 0.544344 -0.004811 -0.000285 11 H -0.000285 0.000080 -0.000285 -0.004811 0.544344 -0.004811 12 H -0.004811 -0.000285 0.000080 -0.000285 -0.004811 0.544344 Mulliken charges: 1 1 C -0.123042 2 C -0.123042 3 C -0.123042 4 C -0.123042 5 C -0.123042 6 C -0.123042 7 H 0.123042 8 H 0.123042 9 H 0.123042 10 H 0.123042 11 H 0.123042 12 H 0.123042 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 -0.043550 2 C -0.043868 3 C -0.043868 4 C -0.043550 5 C -0.043868 6 C -0.043868 7 H 0.044108 8 H 0.044108 9 H 0.043907 10 H 0.044108 11 H 0.044108 12 H 0.043907 Sum of APT charges = 0.00167 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000357 2 C 0.000240 3 C 0.000240 4 C 0.000357 5 C 0.000240 6 C 0.000240 Electronic spatial extent (au): = 456.1352 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= -31.7287 YY= -31.7287 ZZ= -40.3416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8710 YY= 2.8710 ZZ= -5.7420 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= -270.5003 YYYY= -270.5003 ZZZZ= -49.2528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.1668 XXZZ= -64.3498 YYZZ= -64.3498 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.042460016268D+02 E-N=-9.468313232393D+02 KE= 2.312850502734D+02 Symmetry AG KE= 7.455293083250D+01 Symmetry B1G KE= 3.775226816077D+01 Symmetry B2G KE= 2.186705328655D+00 Symmetry B3G KE= 2.186705328655D+00 Symmetry AU KE=-1.787814500008D-16 Symmetry B1U KE= 1.844011276108D+00 Symmetry B2U KE= 7.220506271928D+01 Symmetry B3U KE= 4.055736662740D+01 Exact polarizability: 76.911 0.000 77.084 0.000 0.000 41.773 Approx polarizability: 101.617 0.000 101.617 0.000 0.000 54.954 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 --- -40.2365 -0.4649 -0.4152 -0.1222 35.1577 35.5067 Low frequencies --- 413.2057 413.3268 621.3228 Diagonal vibrational polarizability: 0.2621782 0.2629981 6.7003342 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 ?A Frequencies -- 413.2057 413.3268 621.3228 Red. masses -- 2.8444 2.8446 6.0551 Frc consts -- 0.2861 0.2863 1.3772 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 0.06 -0.15 0.09 0.00 2 6 0.00 0.00 -0.17 0.00 0.00 0.17 -0.17 0.22 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.23 0.28 0.21 0.00 4 6 0.00 0.00 0.23 0.00 0.00 0.06 0.15 -0.09 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.17 0.17 -0.22 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.23 -0.28 -0.21 0.00 7 1 0.00 0.00 -0.14 0.00 0.00 -0.51 -0.33 -0.12 0.00 8 1 0.00 0.00 -0.37 0.00 0.00 0.37 0.30 0.01 0.00 9 1 0.00 0.00 0.51 0.00 0.00 0.14 -0.22 -0.09 0.00 10 1 0.00 0.00 -0.14 0.00 0.00 -0.51 0.33 0.12 0.00 11 1 0.00 0.00 -0.37 0.00 0.00 0.37 -0.30 -0.01 0.00 12 1 0.00 0.00 0.51 0.00 0.00 0.14 0.22 0.09 0.00 4 5 6 ?A A2U B2G Frequencies -- 621.4971 694.6823 723.0592 Red. masses -- 6.0546 1.0848 3.5130 Frc consts -- 1.3779 0.3084 1.0821 IR Inten -- 0.0000 120.1531 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.35 0.00 0.00 0.00 0.03 0.00 0.00 0.19 2 6 0.27 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.19 3 6 0.15 -0.08 0.00 0.00 0.00 0.03 0.00 0.00 0.19 4 6 -0.04 -0.35 0.00 0.00 0.00 0.03 0.00 0.00 -0.19 5 6 -0.27 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.19 6 6 -0.15 0.08 0.00 0.00 0.00 0.03 0.00 0.00 -0.19 7 1 0.03 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.36 8 1 -0.14 0.27 0.00 0.00 0.00 -0.41 0.00 0.00 0.36 9 1 0.06 -0.35 0.00 0.00 0.00 -0.41 0.00 0.00 -0.36 10 1 -0.03 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.36 11 1 0.14 -0.27 0.00 0.00 0.00 -0.41 0.00 0.00 -0.36 12 1 -0.06 0.35 0.00 0.00 0.00 -0.41 0.00 0.00 0.36 7 8 9 E1G E1G E2U Frequencies -- 877.9397 877.9637 1001.3363 Red. masses -- 1.2479 1.2479 1.3812 Frc consts -- 0.5667 0.5668 0.8159 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 0.02 0.00 0.00 -0.08 0.00 0.00 0.03 2 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.10 4 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.03 5 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.08 6 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.10 7 1 0.00 0.00 -0.55 0.00 0.00 0.15 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 0.15 0.00 0.00 -0.55 0.00 0.00 -0.15 10 1 0.00 0.00 0.55 0.00 0.00 -0.15 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 -0.15 0.00 0.00 0.55 0.00 0.00 -0.15 10 11 12 E2U ?B B2G Frequencies -- 1001.4196 1024.1594 1027.4121 Red. masses -- 1.3812 6.5048 1.2644 Frc consts -- 0.8161 4.0199 0.7863 IR Inten -- 0.0001 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 0.29 0.00 0.00 0.00 0.06 2 6 0.00 0.00 -0.08 0.25 -0.14 0.00 0.00 0.00 -0.06 3 6 0.00 0.00 -0.03 -0.25 -0.14 0.00 0.00 0.00 0.06 4 6 0.00 0.00 0.10 0.00 0.29 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.08 0.25 -0.14 0.00 0.00 0.00 0.06 6 6 0.00 0.00 -0.03 -0.25 -0.14 0.00 0.00 0.00 -0.06 7 1 0.00 0.00 0.15 -0.25 -0.14 0.00 0.00 0.00 0.40 8 1 0.00 0.00 0.40 0.25 -0.14 0.00 0.00 0.00 -0.40 9 1 0.00 0.00 -0.55 0.00 0.29 0.00 0.00 0.00 0.40 10 1 0.00 0.00 0.15 -0.25 -0.14 0.00 0.00 0.00 -0.40 11 1 0.00 0.00 0.40 0.25 -0.14 0.00 0.00 0.00 0.40 12 1 0.00 0.00 -0.55 0.00 0.29 0.00 0.00 0.00 -0.40 13 14 15 ?C ?D ?D Frequencies -- 1034.5435 1073.3259 1073.4837 Red. masses -- 5.9925 1.6488 1.6498 Frc consts -- 3.7788 1.1191 1.1202 IR Inten -- 0.0000 5.5984 5.6505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.27 0.00 -0.08 0.03 0.00 0.02 0.11 0.00 2 6 0.24 -0.14 0.00 0.04 -0.09 0.00 -0.10 -0.01 0.00 3 6 0.24 0.14 0.00 0.09 0.07 0.00 0.06 -0.05 0.00 4 6 0.00 0.27 0.00 -0.08 0.03 0.00 0.02 0.11 0.00 5 6 -0.24 0.14 0.00 0.04 -0.09 0.00 -0.10 -0.01 0.00 6 6 -0.24 -0.14 0.00 0.09 0.07 0.00 0.06 -0.05 0.00 7 1 -0.26 -0.15 0.00 0.03 0.18 0.00 0.29 -0.44 0.00 8 1 -0.26 0.15 0.00 -0.12 -0.38 0.00 -0.27 -0.29 0.00 9 1 0.00 0.30 0.00 -0.53 0.03 0.00 0.14 0.12 0.00 10 1 0.26 0.15 0.00 0.03 0.18 0.00 0.29 -0.44 0.00 11 1 0.26 -0.15 0.00 -0.12 -0.38 0.00 -0.27 -0.29 0.00 12 1 0.00 -0.30 0.00 -0.53 0.03 0.00 0.14 0.12 0.00 16 17 18 ?B ?A ?A Frequencies -- 1169.0971 1203.4281 1203.6538 Red. masses -- 1.1473 1.1245 1.1247 Frc consts -- 0.9239 0.9595 0.9600 IR Inten -- 0.0006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 2 6 0.02 0.04 0.00 0.02 0.03 0.00 0.02 0.04 0.00 3 6 0.02 -0.04 0.00 0.03 -0.05 0.00 0.00 0.02 0.00 4 6 -0.05 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 5 6 0.02 0.04 0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.00 6 6 0.02 -0.04 0.00 -0.03 0.05 0.00 0.00 -0.02 0.00 7 1 0.20 -0.35 0.00 -0.28 0.48 0.00 0.07 -0.13 0.00 8 1 0.20 0.35 0.00 -0.21 -0.35 0.00 -0.20 -0.35 0.00 9 1 -0.41 0.00 0.00 -0.15 0.00 0.00 0.55 0.00 0.00 10 1 0.20 -0.35 0.00 0.28 -0.48 0.00 -0.07 0.13 0.00 11 1 0.20 0.35 0.00 0.21 0.35 0.00 0.20 0.35 0.00 12 1 -0.41 0.00 0.00 0.15 0.00 0.00 -0.55 0.00 0.00 19 20 21 ?B ?C ?D Frequencies -- 1335.6029 1385.9542 1529.0277 Red. masses -- 4.9038 1.2479 2.0903 Frc consts -- 5.1540 1.4123 2.8793 IR Inten -- 0.0001 0.0000 7.5713 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.00 -0.06 0.00 0.00 0.15 -0.03 0.00 2 6 -0.12 -0.21 0.00 -0.03 -0.05 0.00 -0.01 0.13 0.00 3 6 -0.12 0.21 0.00 0.03 -0.05 0.00 -0.06 -0.08 0.00 4 6 0.24 0.00 0.00 0.06 0.00 0.00 0.15 -0.03 0.00 5 6 -0.12 -0.21 0.00 0.03 0.05 0.00 -0.01 0.13 0.00 6 6 -0.12 0.21 0.00 -0.03 0.05 0.00 -0.06 -0.08 0.00 7 1 0.16 -0.28 0.00 0.20 -0.35 0.00 -0.17 0.06 0.00 8 1 0.16 0.28 0.00 -0.20 -0.35 0.00 -0.26 -0.28 0.00 9 1 -0.33 0.00 0.00 -0.40 0.00 0.00 -0.52 -0.03 0.00 10 1 0.16 -0.28 0.00 -0.20 0.35 0.00 -0.17 0.06 0.00 11 1 0.16 0.28 0.00 0.20 0.35 0.00 -0.26 -0.28 0.00 12 1 -0.33 0.00 0.00 0.40 0.00 0.00 -0.52 -0.03 0.00 22 23 24 ?D ?A ?A Frequencies -- 1529.1210 1672.9312 1672.9327 Red. masses -- 2.0884 5.6060 5.6121 Frc consts -- 2.8770 9.2439 9.2541 IR Inten -- 7.6237 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.00 0.33 0.04 0.00 -0.09 0.15 0.00 2 6 0.11 0.06 0.00 -0.21 -0.15 0.00 -0.03 -0.26 0.00 3 6 -0.10 0.12 0.00 0.17 0.00 0.00 -0.13 0.31 0.00 4 6 -0.04 -0.09 0.00 -0.33 -0.04 0.00 0.09 -0.15 0.00 5 6 0.11 0.06 0.00 0.21 0.15 0.00 0.03 0.26 0.00 6 6 -0.10 0.12 0.00 -0.17 0.00 0.00 0.13 -0.31 0.00 7 1 0.23 -0.46 0.00 -0.09 -0.18 0.00 -0.23 0.32 0.00 8 1 -0.12 -0.37 0.00 -0.04 -0.31 0.00 -0.25 -0.19 0.00 9 1 0.14 -0.12 0.00 0.39 -0.05 0.00 -0.10 -0.17 0.00 10 1 0.23 -0.46 0.00 0.09 0.18 0.00 0.23 -0.32 0.00 11 1 -0.12 -0.37 0.00 0.04 0.31 0.00 0.25 0.19 0.00 12 1 0.14 -0.12 0.00 -0.39 0.05 0.00 0.10 0.17 0.00 25 26 27 ?B ?A ?A Frequencies -- 3175.7336 3184.9091 3184.9367 Red. masses -- 1.0848 1.0888 1.0887 Frc consts -- 6.4459 6.5071 6.5068 IR Inten -- 0.0026 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 0.01 0.00 0.00 0.05 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 0.04 0.02 0.00 0.01 0.01 0.00 4 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.05 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 -0.04 -0.02 0.00 -0.01 -0.01 0.00 7 1 0.35 0.20 0.00 0.48 0.28 0.00 0.13 0.08 0.00 8 1 -0.35 0.20 0.00 -0.35 0.20 0.00 0.35 -0.21 0.00 9 1 0.00 -0.41 0.00 0.00 0.15 0.00 0.00 0.56 0.00 10 1 0.35 0.20 0.00 -0.48 -0.28 0.00 -0.13 -0.08 0.00 11 1 -0.35 0.20 0.00 0.35 -0.20 0.00 -0.35 0.21 0.00 12 1 0.00 -0.41 0.00 0.00 -0.15 0.00 0.00 -0.56 0.00 28 29 30 ?D ?D ?C Frequencies -- 3198.9949 3198.9987 3208.1204 Red. masses -- 1.0959 1.0960 1.1005 Frc consts -- 6.6079 6.6082 6.6732 IR Inten -- 16.8248 16.4588 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 0.36 -0.20 0.00 0.35 -0.20 0.00 9 1 0.00 -0.15 0.00 0.00 -0.55 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 0.36 -0.20 0.00 -0.35 0.20 0.00 12 1 0.00 -0.15 0.00 0.00 -0.55 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 -- 314.02629 314.02629 628.05258 X 0.50000 0.86603 0.00000 Y 0.86603 -0.50000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27582 0.27582 0.13791 Rotational constants (GHZ): 5.74710 5.74710 2.87355 Zero-point vibrational energy 265165.0 (Joules/Mol) 63.37595 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 594.51 594.68 893.94 894.19 999.49 (Kelvin) 1040.32 1263.16 1263.19 1440.70 1440.82 1473.54 1478.21 1488.48 1544.27 1544.50 1682.07 1731.46 1731.79 1921.63 1994.08 2199.93 2200.06 2406.97 2406.97 4569.17 4582.37 4582.41 4602.63 4602.64 4615.76 Zero-point correction= 0.100996 (Hartree/Particle) Thermal correction to Energy= 0.105365 Thermal correction to Enthalpy= 0.106310 Thermal correction to Gibbs Free Energy= 0.075899 Sum of electronic and zero-point Energies= -232.105193 Sum of electronic and thermal Energies= -232.100823 Sum of electronic and thermal Enthalpies= -232.099879 Sum of electronic and thermal Free Energies= -232.130290 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.118 16.994 64.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.692 Vibrational 64.340 11.032 4.334 Vibration 1 0.777 1.442 0.915 Vibration 2 0.777 1.441 0.915 Q Log10(Q) Ln(Q) Total Bot 0.122758D-34 -34.910948 -80.385429 Total V=0 0.349855D+12 11.543888 26.580784 Vib (Bot) 0.610145D-46 -46.214567 -106.412972 Vib (Bot) 1 0.427141D+00 -0.369429 -0.850642 Vib (Bot) 2 0.426977D+00 -0.369596 -0.851026 Vib (V=0) 0.173888D+01 0.240270 0.553241 Vib (V=0) 1 0.115761D+01 0.063562 0.146356 Vib (V=0) 2 0.115750D+01 0.063522 0.146264 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.742385D+04 3.870629 8.912453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212725 0.000000000 0.000122817 2 6 0.000212725 0.000000000 -0.000122817 3 6 0.000000000 0.000000000 -0.000245634 4 6 -0.000212725 0.000000000 -0.000122817 5 6 -0.000212725 0.000000000 0.000122817 6 6 0.000000000 0.000000000 0.000245634 7 1 0.000000000 0.000000000 -0.000206963 8 1 0.000179236 0.000000000 -0.000103482 9 1 0.000179236 0.000000000 0.000103482 10 1 0.000000000 0.000000000 0.000206963 11 1 -0.000179236 0.000000000 0.000103482 12 1 -0.000179236 0.000000000 -0.000103482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245634 RMS 0.000131130 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206963 RMS 0.000070182 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 --- 0.01732 0.01732 0.01852 0.02440 0.02440 Eigenvalues --- 0.02679 0.02904 0.02905 0.02915 0.10815 Eigenvalues --- 0.11263 0.11269 0.12063 0.12660 0.12665 Eigenvalues --- 0.19390 0.19458 0.19470 0.27288 0.35728 Eigenvalues --- 0.35729 0.35967 0.35990 0.35995 0.36170 Eigenvalues --- 0.42627 0.42635 0.48447 0.48448 0.53045 Angle between quadratic step and forces= 2.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.76D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62501 -0.00004 0.00000 -0.00008 -0.00008 2.62493 R2 2.62501 -0.00004 0.00000 -0.00008 -0.00008 2.62493 R3 2.04578 0.00021 0.00000 0.00058 0.00058 2.04636 R4 2.62501 -0.00004 0.00000 -0.00008 -0.00008 2.62493 R5 2.04578 0.00021 0.00000 0.00058 0.00058 2.04636 R6 2.62501 -0.00004 0.00000 -0.00008 -0.00008 2.62493 R7 2.04578 0.00021 0.00000 0.00058 0.00058 2.04636 R8 2.62501 -0.00004 0.00000 -0.00008 -0.00008 2.62493 R9 2.04578 0.00021 0.00000 0.00058 0.00058 2.04636 R10 2.62501 -0.00004 0.00000 -0.00008 -0.00008 2.62493 R11 2.04578 0.00021 0.00000 0.00058 0.00058 2.04636 R12 2.04578 0.00021 0.00000 0.00058 0.00058 2.04636 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 0.000207 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.677964D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3891 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3891 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0826 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3891 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0826 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3891 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0826 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3891 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0826 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3891 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0826 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0826 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.0 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 4 minutes 42.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 30 15:27:16 2017.