Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124989/Gau-30770.inp" -scrdir="/scratch/webmo-13362/124989/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30771. 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 31-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 Radical --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 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 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.34243 B2 1.34243 B3 1.34243 B4 1.34243 B5 1.34243 B6 1.1039 B7 1.1039 B8 1.1039 B9 1.1039 B10 1.1039 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. D1 0. D2 0. D3 0. D4 -180. D5 -180. D6 -180. D7 180. D8 -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(1,11) 1.1039 estimate D2E/DX2 ! ! R4 R(2,3) 1.3424 estimate D2E/DX2 ! ! R5 R(3,4) 1.3424 estimate D2E/DX2 ! ! R6 R(3,10) 1.1039 estimate D2E/DX2 ! ! R7 R(4,5) 1.3424 estimate D2E/DX2 ! ! R8 R(4,9) 1.1039 estimate D2E/DX2 ! ! R9 R(5,6) 1.3424 estimate D2E/DX2 ! ! R10 R(5,8) 1.1039 estimate D2E/DX2 ! ! R11 R(6,7) 1.1039 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A6 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A8 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A9 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A10 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A11 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A12 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A13 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A15 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D5 D(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(11,1,6,7) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D11 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,4,5,6) -180.0 estimate D2E/DX2 ! ! D16 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D17 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D19 D(8,5,6,1) -180.0 estimate D2E/DX2 ! ! D20 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= 57 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 1.342434 3 6 0 1.162582 0.000000 2.013651 4 6 0 2.325164 0.000000 1.342434 5 6 0 2.325164 0.000000 0.000000 6 6 0 1.162582 0.000000 -0.671217 7 1 0 1.162582 0.000000 -1.775119 8 1 0 3.281171 0.000000 -0.551951 9 1 0 3.281171 0.000000 1.894385 10 1 0 1.162582 0.000000 3.117553 11 1 0 -0.956007 0.000000 -0.551951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342434 0.000000 3 C 2.325164 1.342434 0.000000 4 C 2.684869 2.325164 1.342434 0.000000 5 C 2.325164 2.684869 2.325164 1.342434 0.000000 6 C 1.342434 2.325164 2.684869 2.325164 1.342434 7 H 2.121943 3.327271 3.788770 3.327271 2.121943 8 H 3.327271 3.788770 3.327271 2.121943 1.103902 9 H 3.788770 3.327271 2.121943 1.103902 2.121943 10 H 3.327271 2.121943 1.103902 2.121943 3.327271 11 H 1.103902 2.121943 3.327271 3.788770 3.327271 6 7 8 9 10 6 C 0.000000 7 H 1.103902 0.000000 8 H 2.121943 2.446336 0.000000 9 H 3.327271 4.237178 2.446336 0.000000 10 H 3.788770 4.892672 4.237178 2.446336 0.000000 11 H 2.121943 2.446336 4.237178 4.892672 4.237178 11 11 H 0.000000 Stoichiometry C6H5(2) Framework group C2V[C2(HCC),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.162582 0.730884 2 6 0 0.000000 0.000000 1.402101 3 6 0 0.000000 -1.162582 0.730884 4 6 0 0.000000 -1.162582 -0.611550 5 6 0 0.000000 0.000000 -1.282768 6 6 0 0.000000 1.162582 -0.611550 7 1 0 0.000000 2.118589 -1.163501 8 1 0 0.000000 0.000000 -2.386669 9 1 0 0.000000 -2.118589 -1.163501 10 1 0 0.000000 -2.118589 1.282835 11 1 0 0.000000 2.118589 1.282835 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5752722 6.0910439 3.1619510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 200.2485699582 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 3.53D-06 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 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: Alpha Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=216587257. 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(UM062X) = -231.505599261 A.U. after 15 cycles NFock= 15 Conv=0.14D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7605 S= 0.5053 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7605, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -10.56085 -10.54123 -10.54120 -10.54010 -10.54001 Alpha occ. eigenvalues -- -10.53507 -0.99828 -0.86521 -0.85918 -0.69887 Alpha occ. eigenvalues -- -0.68909 -0.60688 -0.54231 -0.51498 -0.49907 Alpha occ. eigenvalues -- -0.46836 -0.45857 -0.40871 -0.32689 -0.32321 Alpha occ. eigenvalues -- -0.31458 Alpha virt. eigenvalues -- 0.01589 0.02277 0.02391 0.02729 0.03405 Alpha virt. eigenvalues -- 0.05066 0.05588 0.06853 0.08486 0.09184 Alpha virt. eigenvalues -- 0.09429 0.09851 0.10718 0.14483 0.14515 Alpha virt. eigenvalues -- 0.14762 0.14780 0.15670 0.16158 0.16769 Alpha virt. eigenvalues -- 0.19038 0.19870 0.20006 0.21749 0.22062 Alpha virt. eigenvalues -- 0.22356 0.23741 0.24688 0.25284 0.25531 Alpha virt. eigenvalues -- 0.26276 0.27822 0.35652 0.37005 0.38520 Alpha virt. eigenvalues -- 0.38780 0.45628 0.46992 0.48724 0.51119 Alpha virt. eigenvalues -- 0.54805 0.55411 0.55540 0.55657 0.55939 Alpha virt. eigenvalues -- 0.56136 0.56848 0.59929 0.63843 0.63981 Alpha virt. eigenvalues -- 0.64325 0.65305 0.69109 0.69155 0.69905 Alpha virt. eigenvalues -- 0.70154 0.70542 0.71153 0.77916 0.82275 Alpha virt. eigenvalues -- 0.83194 0.83655 0.83905 0.85100 0.85291 Alpha virt. eigenvalues -- 0.86403 0.88495 0.90619 0.91475 0.91723 Alpha virt. eigenvalues -- 0.92442 0.96536 1.04160 1.13311 1.14259 Alpha virt. eigenvalues -- 1.17696 1.18789 1.24050 1.29631 1.29940 Alpha virt. eigenvalues -- 1.30625 1.35896 1.37875 1.37975 1.39306 Alpha virt. eigenvalues -- 1.42415 1.43176 1.46549 1.51504 1.51515 Alpha virt. eigenvalues -- 1.61483 1.61908 1.63525 1.65174 1.65453 Alpha virt. eigenvalues -- 1.69135 1.70374 1.81954 1.86171 1.91319 Alpha virt. eigenvalues -- 2.02526 2.04548 2.16469 2.19859 2.37591 Alpha virt. eigenvalues -- 2.40071 2.46237 2.47767 2.63658 2.69389 Alpha virt. eigenvalues -- 2.69400 2.71196 2.75598 2.76697 2.77388 Alpha virt. eigenvalues -- 2.80121 2.88311 2.91011 2.92192 2.92842 Alpha virt. eigenvalues -- 2.97265 2.98427 3.03061 3.08138 3.08909 Alpha virt. eigenvalues -- 3.10978 3.20145 3.21377 3.21577 3.25275 Alpha virt. eigenvalues -- 3.25555 3.26440 3.27744 3.29078 3.32605 Alpha virt. eigenvalues -- 3.38981 3.39855 3.43904 3.46975 3.53980 Alpha virt. eigenvalues -- 3.59497 3.61829 3.61833 3.62673 3.65125 Alpha virt. eigenvalues -- 3.65825 3.66775 3.71112 3.76593 3.80074 Alpha virt. eigenvalues -- 3.80982 3.82527 3.84556 3.91290 3.92693 Alpha virt. eigenvalues -- 3.95236 3.96720 3.98107 4.06081 4.45265 Alpha virt. eigenvalues -- 4.55607 4.67151 4.85098 4.89765 5.43017 Alpha virt. eigenvalues -- 23.60021 24.16099 24.16198 24.20186 24.20735 Alpha virt. eigenvalues -- 24.34851 Beta occ. eigenvalues -- -10.55066 -10.54107 -10.54100 -10.53952 -10.53940 Beta occ. eigenvalues -- -10.53533 -0.99067 -0.86095 -0.84516 -0.69336 Beta occ. eigenvalues -- -0.67501 -0.59588 -0.53336 -0.50924 -0.49449 Beta occ. eigenvalues -- -0.46203 -0.44134 -0.40313 -0.32364 -0.31295 Beta virt. eigenvalues -- -0.05720 0.01495 0.02332 0.02779 0.03426 Beta virt. eigenvalues -- 0.03544 0.05135 0.06473 0.06878 0.08998 Beta virt. eigenvalues -- 0.09465 0.09563 0.09677 0.10413 0.14524 Beta virt. eigenvalues -- 0.14574 0.14734 0.15061 0.15569 0.16255 Beta virt. eigenvalues -- 0.16783 0.19221 0.20143 0.20240 0.21881 Beta virt. eigenvalues -- 0.22299 0.22450 0.23654 0.24978 0.25505 Beta virt. eigenvalues -- 0.26200 0.26455 0.27146 0.35565 0.37022 Beta virt. eigenvalues -- 0.39246 0.39344 0.45842 0.46753 0.47133 Beta virt. eigenvalues -- 0.49029 0.54835 0.55560 0.55580 0.55652 Beta virt. eigenvalues -- 0.56019 0.56299 0.56794 0.58418 0.62943 Beta virt. eigenvalues -- 0.63993 0.64133 0.66353 0.68639 0.68910 Beta virt. eigenvalues -- 0.69328 0.69746 0.70126 0.70823 0.78428 Beta virt. eigenvalues -- 0.82266 0.83618 0.83709 0.83732 0.84935 Beta virt. eigenvalues -- 0.85330 0.85542 0.89731 0.89835 0.91421 Beta virt. eigenvalues -- 0.91778 0.92878 0.96434 1.04044 1.12040 Beta virt. eigenvalues -- 1.14356 1.17784 1.18774 1.24268 1.28218 Beta virt. eigenvalues -- 1.29638 1.29974 1.35772 1.37601 1.38138 Beta virt. eigenvalues -- 1.38782 1.42428 1.43405 1.45910 1.51596 Beta virt. eigenvalues -- 1.51683 1.61402 1.61959 1.62873 1.64890 Beta virt. eigenvalues -- 1.65069 1.69196 1.69240 1.81947 1.84971 Beta virt. eigenvalues -- 1.91260 2.02567 2.03920 2.16472 2.20010 Beta virt. eigenvalues -- 2.37430 2.40280 2.46521 2.47569 2.63597 Beta virt. eigenvalues -- 2.69401 2.69825 2.71614 2.75733 2.76670 Beta virt. eigenvalues -- 2.77388 2.80281 2.89304 2.90988 2.91783 Beta virt. eigenvalues -- 2.92673 2.97817 2.99781 3.03140 3.08853 Beta virt. eigenvalues -- 3.09905 3.11826 3.20162 3.21053 3.22222 Beta virt. eigenvalues -- 3.25980 3.26681 3.26872 3.28868 3.29634 Beta virt. eigenvalues -- 3.32862 3.40388 3.40578 3.47056 3.47375 Beta virt. eigenvalues -- 3.54924 3.61832 3.62077 3.62380 3.62845 Beta virt. eigenvalues -- 3.65719 3.66250 3.67197 3.73854 3.77029 Beta virt. eigenvalues -- 3.80177 3.80942 3.82900 3.85052 3.91332 Beta virt. eigenvalues -- 3.92664 3.94983 3.96815 3.98115 4.07690 Beta virt. eigenvalues -- 4.47747 4.56009 4.67237 4.84834 4.91976 Beta virt. eigenvalues -- 5.43912 23.60182 24.16185 24.16961 24.20165 Beta virt. eigenvalues -- 24.20718 24.34963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985555 0.410228 0.124155 -0.176033 0.060508 0.435496 2 C 0.410228 5.030042 0.410228 0.114951 -0.215260 0.114951 3 C 0.124155 0.410228 4.985555 0.435496 0.060508 -0.176033 4 C -0.176033 0.114951 0.435496 4.925272 0.486052 0.022640 5 C 0.060508 -0.215260 0.060508 0.486052 4.914435 0.486052 6 C 0.435496 0.114951 -0.176033 0.022640 0.486052 4.925272 7 H -0.012539 0.002398 -0.004133 0.011669 -0.019257 0.365140 8 H 0.007117 0.000293 0.007117 -0.015326 0.360323 -0.015326 9 H -0.004133 0.002398 -0.012539 0.365140 -0.019257 0.011669 10 H 0.018468 -0.040322 0.388287 -0.049892 0.017214 -0.009649 11 H 0.388287 -0.040322 0.018468 -0.009649 0.017214 -0.049892 7 8 9 10 11 1 C -0.012539 0.007117 -0.004133 0.018468 0.388287 2 C 0.002398 0.000293 0.002398 -0.040322 -0.040322 3 C -0.004133 0.007117 -0.012539 0.388287 0.018468 4 C 0.011669 -0.015326 0.365140 -0.049892 -0.009649 5 C -0.019257 0.360323 -0.019257 0.017214 0.017214 6 C 0.365140 -0.015326 0.011669 -0.009649 -0.049892 7 H 0.542670 -0.005820 -0.000353 0.000099 -0.006839 8 H -0.005820 0.544205 -0.005820 -0.000289 -0.000289 9 H -0.000353 -0.005820 0.542670 -0.006839 0.000099 10 H 0.000099 -0.000289 -0.006839 0.555447 -0.000133 11 H -0.006839 -0.000289 0.000099 -0.000133 0.555447 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008865 -0.044122 0.051265 -0.012346 0.034605 -0.010535 2 C -0.044122 1.019464 -0.044122 -0.008313 -0.039104 -0.008313 3 C 0.051265 -0.044122 0.008865 -0.010535 0.034605 -0.012346 4 C -0.012346 -0.008313 -0.010535 0.072029 -0.008576 0.010438 5 C 0.034605 -0.039104 0.034605 -0.008576 -0.055484 -0.008576 6 C -0.010535 -0.008313 -0.012346 0.010438 -0.008576 0.072029 7 H -0.003589 0.006590 -0.001346 0.000133 -0.005394 0.001315 8 H -0.000159 -0.004151 -0.000159 -0.005135 0.013128 -0.005135 9 H -0.001346 0.006590 -0.003589 0.001315 -0.005394 0.000133 10 H -0.008401 0.005382 0.010381 -0.013453 -0.004506 0.000178 11 H 0.010381 0.005382 -0.008401 0.000178 -0.004506 -0.013453 7 8 9 10 11 1 C -0.003589 -0.000159 -0.001346 -0.008401 0.010381 2 C 0.006590 -0.004151 0.006590 0.005382 0.005382 3 C -0.001346 -0.000159 -0.003589 0.010381 -0.008401 4 C 0.000133 -0.005135 0.001315 -0.013453 0.000178 5 C -0.005394 0.013128 -0.005394 -0.004506 -0.004506 6 C 0.001315 -0.005135 0.000133 0.000178 -0.013453 7 H 0.007225 -0.001102 0.000075 0.000025 0.001712 8 H -0.001102 0.008848 -0.001102 -0.000051 -0.000051 9 H 0.000075 -0.001102 0.007225 0.001712 0.000025 10 H 0.000025 -0.000051 0.001712 0.027078 0.000153 11 H 0.001712 -0.000051 0.000025 0.000153 0.027078 Mulliken charges and spin densities: 1 2 1 C -0.237108 0.024618 2 C 0.210415 0.895285 3 C -0.237108 0.024618 4 C -0.110318 0.025735 5 C -0.148529 -0.049201 6 C -0.110318 0.025735 7 H 0.126965 0.005643 8 H 0.123815 0.004928 9 H 0.126965 0.005643 10 H 0.127611 0.018499 11 H 0.127611 0.018499 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.109497 0.043116 2 C 0.210415 0.895285 3 C -0.109497 0.043116 4 C 0.016647 0.031378 5 C -0.024715 -0.044273 6 C 0.016647 0.031378 Electronic spatial extent (au): = 414.7694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8194 Tot= 0.8194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8801 YY= -30.5302 ZZ= -33.8286 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4671 YY= 3.8827 ZZ= 0.5843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.8006 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6077 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0037 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3218 YYYY= -255.9769 ZZZZ= -260.7064 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.7321 XXZZ= -56.6791 YYZZ= -81.0780 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.002485699582D+02 E-N=-9.378123892666D+02 KE= 2.312094609171D+02 Symmetry A1 KE= 1.461503861472D+02 Symmetry A2 KE= 2.240885429010D+00 Symmetry B1 KE= 4.141691244117D+00 Symmetry B2 KE= 7.867649809679D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01547 17.39052 6.20537 5.80085 2 C(13) 0.48811 548.73337 195.80170 183.03775 3 C(13) 0.01547 17.39052 6.20537 5.80085 4 C(13) 0.04190 47.10585 16.80854 15.71282 5 C(13) -0.00790 -8.88272 -3.16958 -2.96296 6 C(13) 0.04190 47.10585 16.80854 15.71282 7 H(1) 0.00231 10.33434 3.68755 3.44716 8 H(1) 0.00136 6.06323 2.16351 2.02248 9 H(1) 0.00231 10.33434 3.68755 3.44716 10 H(1) 0.01321 59.05033 21.07062 19.69707 11 H(1) 0.01321 59.05033 21.07062 19.69707 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.099490 0.047270 0.052220 2 Atom -0.388818 -0.549569 0.938387 3 Atom -0.099490 0.047270 0.052220 4 Atom -0.015553 -0.037383 0.052937 5 Atom -0.048820 0.017394 0.031426 6 Atom -0.015553 -0.037383 0.052937 7 Atom -0.005215 0.002681 0.002534 8 Atom -0.002615 0.000904 0.001711 9 Atom -0.005215 0.002681 0.002534 10 Atom -0.012720 0.022975 -0.010255 11 Atom -0.012720 0.022975 -0.010255 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.066829 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.066829 4 Atom 0.000000 0.000000 0.004935 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.004935 7 Atom 0.000000 0.000000 -0.006756 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.006756 10 Atom 0.000000 0.000000 0.007287 11 Atom 0.000000 0.000000 -0.007287 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0995 -13.351 -4.764 -4.453 1.0000 0.0000 0.0000 1 C(13) Bbb -0.0171 -2.299 -0.820 -0.767 0.0000 0.7201 0.6939 Bcc 0.1166 15.649 5.584 5.220 0.0000 -0.6939 0.7201 Baa -0.5496 -73.747 -26.315 -24.599 0.0000 1.0000 0.0000 2 C(13) Bbb -0.3888 -52.176 -18.618 -17.404 1.0000 0.0000 0.0000 Bcc 0.9384 125.923 44.932 42.003 0.0000 0.0000 1.0000 Baa -0.0995 -13.351 -4.764 -4.453 1.0000 0.0000 0.0000 3 C(13) Bbb -0.0171 -2.299 -0.820 -0.767 0.0000 0.7201 -0.6939 Bcc 0.1166 15.649 5.584 5.220 0.0000 0.6939 0.7201 Baa -0.0377 -5.053 -1.803 -1.685 0.0000 0.9985 -0.0544 4 C(13) Bbb -0.0156 -2.087 -0.745 -0.696 1.0000 0.0000 0.0000 Bcc 0.0532 7.140 2.548 2.382 0.0000 0.0544 0.9985 Baa -0.0488 -6.551 -2.338 -2.185 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0174 2.334 0.833 0.779 0.0000 1.0000 0.0000 Bcc 0.0314 4.217 1.505 1.407 0.0000 0.0000 1.0000 Baa -0.0377 -5.053 -1.803 -1.685 0.0000 0.9985 0.0544 6 C(13) Bbb -0.0156 -2.087 -0.745 -0.696 1.0000 0.0000 0.0000 Bcc 0.0532 7.140 2.548 2.382 0.0000 -0.0544 0.9985 Baa -0.0052 -2.782 -0.993 -0.928 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0041 -2.214 -0.790 -0.738 0.0000 0.7032 0.7109 Bcc 0.0094 4.996 1.783 1.667 0.0000 0.7109 -0.7032 Baa -0.0026 -1.395 -0.498 -0.465 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0009 0.483 0.172 0.161 0.0000 1.0000 0.0000 Bcc 0.0017 0.913 0.326 0.305 0.0000 0.0000 1.0000 Baa -0.0052 -2.782 -0.993 -0.928 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0041 -2.214 -0.790 -0.738 0.0000 -0.7032 0.7109 Bcc 0.0094 4.996 1.783 1.667 0.0000 0.7109 0.7032 Baa -0.0127 -6.787 -2.422 -2.264 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0118 -6.287 -2.243 -2.097 0.0000 -0.2052 0.9787 Bcc 0.0245 13.073 4.665 4.361 0.0000 0.9787 0.2052 Baa -0.0127 -6.787 -2.422 -2.264 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0118 -6.287 -2.243 -2.097 0.0000 0.2052 0.9787 Bcc 0.0245 13.073 4.665 4.361 0.0000 0.9787 -0.2052 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.075329552 0.000000000 -0.018776570 2 6 -0.008066816 0.000000000 0.004657378 3 6 -0.021403789 0.000000000 0.074625590 4 6 0.056478783 0.000000000 0.027234001 5 6 0.056100465 0.000000000 -0.032389618 6 6 0.004654055 0.000000000 -0.062529061 7 1 -0.001014877 0.000000000 0.012580779 8 1 -0.011054723 0.000000000 0.006382448 9 1 -0.011402712 0.000000000 -0.005411480 10 1 0.001134388 0.000000000 -0.010782116 11 1 0.009904780 0.000000000 0.004408650 ------------------------------------------------------------------- Cartesian Forces: Max 0.075329552 RMS 0.027478388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054132932 RMS 0.018391221 Search for a local minimum. Step number 1 out of a maximum of 57 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23192 0.33254 0.33254 0.33254 0.33254 Eigenvalues --- 0.33254 0.50111 0.51032 0.56663 0.56663 Eigenvalues --- 0.56663 0.56663 RFO step: Lambda=-2.92088426D-02 EMin= 2.85024022D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03889884 RMS(Int)= 0.00055118 Iteration 2 RMS(Cart)= 0.00047091 RMS(Int)= 0.00008157 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00008157 ClnCor: largest displacement from symmetrization is 9.36D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53683 0.03638 0.00000 0.05993 0.06005 2.59688 R2 2.53683 0.05413 0.00000 0.09085 0.09085 2.62768 R3 2.08607 -0.01078 0.00000 -0.02981 -0.02981 2.05627 R4 2.53683 0.03638 0.00000 0.05993 0.06005 2.59688 R5 2.53683 0.05413 0.00000 0.09085 0.09085 2.62768 R6 2.08607 -0.01078 0.00000 -0.02981 -0.02981 2.05627 R7 2.53683 0.05395 0.00000 0.09166 0.09155 2.62838 R8 2.08607 -0.01258 0.00000 -0.03478 -0.03478 2.05129 R9 2.53683 0.05395 0.00000 0.09166 0.09155 2.62838 R10 2.08607 -0.01276 0.00000 -0.03529 -0.03529 2.05079 R11 2.08607 -0.01258 0.00000 -0.03478 -0.03478 2.05129 A1 2.09440 -0.01070 0.00000 -0.04372 -0.04363 2.05077 A2 2.09440 0.00653 0.00000 0.02812 0.02807 2.12246 A3 2.09440 0.00416 0.00000 0.01561 0.01556 2.10995 A4 2.09440 0.02241 0.00000 0.07568 0.07599 2.17038 A5 2.09440 -0.01070 0.00000 -0.04372 -0.04363 2.05077 A6 2.09440 0.00653 0.00000 0.02812 0.02807 2.12246 A7 2.09440 0.00416 0.00000 0.01561 0.01556 2.10995 A8 2.09440 -0.00073 0.00000 0.00147 0.00134 2.09574 A9 2.09440 -0.00069 0.00000 -0.00633 -0.00627 2.08813 A10 2.09440 0.00143 0.00000 0.00486 0.00492 2.09932 A11 2.09440 0.00045 0.00000 0.00882 0.00858 2.10298 A12 2.09440 -0.00022 0.00000 -0.00441 -0.00429 2.09010 A13 2.09440 -0.00022 0.00000 -0.00441 -0.00429 2.09010 A14 2.09440 -0.00073 0.00000 0.00147 0.00134 2.09574 A15 2.09440 -0.00069 0.00000 -0.00633 -0.00627 2.08813 A16 2.09440 0.00143 0.00000 0.00486 0.00492 2.09932 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.054133 0.000450 NO RMS Force 0.018391 0.000300 NO Maximum Displacement 0.113407 0.001800 NO RMS Displacement 0.038836 0.001200 NO Predicted change in Energy=-1.545036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051186 0.000000 -0.031368 2 6 0 0.001013 0.000000 1.341850 3 6 0 1.164155 0.000000 2.073664 4 6 0 2.364438 0.000000 1.371637 5 6 0 2.358469 0.000000 -0.019229 6 6 0 1.156929 0.000000 -0.719830 7 1 0 1.156241 0.000000 -1.805328 8 1 0 3.298305 0.000000 -0.561843 9 1 0 3.304163 0.000000 1.914981 10 1 0 1.153353 0.000000 3.161739 11 1 0 -0.998888 0.000000 -0.566052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374210 0.000000 3 C 2.430681 1.374210 0.000000 4 C 2.793503 2.363613 1.390511 0.000000 5 C 2.409686 2.722157 2.409686 1.390878 0.000000 6 C 1.390511 2.363613 2.793503 2.415018 1.390878 7 H 2.145883 3.352504 3.879000 3.398947 2.153022 8 H 3.391238 3.807385 3.391238 2.147197 1.085229 9 H 3.879000 3.352504 2.145883 1.085498 2.153022 10 H 3.412748 2.154040 1.088129 2.161294 3.401597 11 H 1.088129 2.154040 3.412748 3.881571 3.401597 6 7 8 9 10 6 C 0.000000 7 H 1.085498 0.000000 8 H 2.147197 2.476831 0.000000 9 H 3.398947 4.295843 2.476831 0.000000 10 H 3.881571 4.967068 4.297195 2.486039 0.000000 11 H 2.161294 2.486039 4.297195 4.967068 4.304482 11 11 H 0.000000 Stoichiometry C6H5(2) Framework group C2V[C2(HCC),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.215341 0.762108 2 6 0 0.000000 0.000000 1.403512 3 6 0 0.000000 -1.215341 0.762108 4 6 0 0.000000 -1.207509 -0.628380 5 6 0 0.000000 0.000000 -1.318644 6 6 0 0.000000 1.207509 -0.628380 7 1 0 0.000000 2.147921 -1.170534 8 1 0 0.000000 0.000000 -2.403873 9 1 0 0.000000 -2.147921 -1.170534 10 1 0 0.000000 -2.152241 1.315501 11 1 0 0.000000 2.152241 1.315501 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3222351 5.6733640 2.9901250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 195.2052694885 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 4.84D-06 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-13362/124989/Gau-30771.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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7608 S= 0.5054 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 and R2 ints in memory in symmetry-blocked form, NReq=216587257. 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(UM062X) = -231.520328410 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 0.5000 = 0.7621 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7621, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009150367 0.000000000 0.001877720 2 6 0.005934238 0.000000000 -0.003426134 3 6 -0.006201337 0.000000000 0.006985590 4 6 0.003471594 0.000000000 -0.002462860 5 6 0.001459106 0.000000000 -0.000842415 6 6 0.003868697 0.000000000 -0.001775059 7 1 0.000305449 0.000000000 0.001500011 8 1 -0.001599368 0.000000000 0.000923396 9 1 -0.001146323 0.000000000 -0.001014532 10 1 0.000192942 0.000000000 -0.003197246 11 1 0.002865368 0.000000000 0.001431530 ------------------------------------------------------------------- Cartesian Forces: Max 0.009150367 RMS 0.002960109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003677865 RMS 0.001410817 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-02 DEPred=-1.55D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.2126D-01 Trust test= 9.53D-01 RLast= 2.40D-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 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.21972 0.22000 Eigenvalues --- 0.22873 0.32672 0.33254 0.33254 0.33254 Eigenvalues --- 0.33307 0.50658 0.50920 0.55464 0.56663 Eigenvalues --- 0.56663 0.61135 RFO step: Lambda=-2.39877875D-04 EMin= 2.85024022D-02 Quartic linear search produced a step of 0.04607. Iteration 1 RMS(Cart)= 0.00357636 RMS(Int)= 0.00001929 Iteration 2 RMS(Cart)= 0.00002350 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 ClnCor: largest displacement from symmetrization is 3.70D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59688 -0.00237 0.00277 -0.00674 -0.00395 2.59292 R2 2.62768 0.00368 0.00419 0.00334 0.00753 2.63521 R3 2.05627 -0.00320 -0.00137 -0.00896 -0.01033 2.04593 R4 2.59688 -0.00237 0.00277 -0.00674 -0.00395 2.59292 R5 2.62768 0.00368 0.00419 0.00334 0.00753 2.63521 R6 2.05627 -0.00320 -0.00137 -0.00896 -0.01033 2.04593 R7 2.62838 -0.00065 0.00422 -0.00458 -0.00038 2.62800 R8 2.05129 -0.00150 -0.00160 -0.00344 -0.00504 2.04626 R9 2.62838 -0.00065 0.00422 -0.00458 -0.00038 2.62800 R10 2.05079 -0.00185 -0.00163 -0.00451 -0.00613 2.04465 R11 2.05129 -0.00150 -0.00160 -0.00344 -0.00504 2.04626 A1 2.05077 -0.00204 -0.00201 -0.00802 -0.01001 2.04076 A2 2.12246 0.00118 0.00129 0.00488 0.00616 2.12863 A3 2.10995 0.00085 0.00072 0.00314 0.00385 2.11380 A4 2.17038 0.00359 0.00350 0.01215 0.01569 2.18607 A5 2.05077 -0.00204 -0.00201 -0.00802 -0.01001 2.04076 A6 2.12246 0.00118 0.00129 0.00488 0.00616 2.12863 A7 2.10995 0.00085 0.00072 0.00314 0.00385 2.11380 A8 2.09574 0.00025 0.00006 0.00174 0.00179 2.09753 A9 2.08813 0.00018 -0.00029 0.00136 0.00108 2.08921 A10 2.09932 -0.00044 0.00023 -0.00310 -0.00286 2.09645 A11 2.10298 -0.00002 0.00040 0.00040 0.00076 2.10374 A12 2.09010 0.00001 -0.00020 -0.00020 -0.00038 2.08972 A13 2.09010 0.00001 -0.00020 -0.00020 -0.00038 2.08972 A14 2.09574 0.00025 0.00006 0.00174 0.00179 2.09753 A15 2.08813 0.00018 -0.00029 0.00136 0.00108 2.08921 A16 2.09932 -0.00044 0.00023 -0.00310 -0.00286 2.09645 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.003678 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.011884 0.001800 NO RMS Displacement 0.003577 0.001200 NO Predicted change in Energy=-1.396824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055571 0.000000 -0.032457 2 6 0 0.007301 0.000000 1.338219 3 6 0 1.162905 0.000000 2.078005 4 6 0 2.365097 0.000000 1.371358 5 6 0 2.358602 0.000000 -0.019305 6 6 0 1.157500 0.000000 -0.720262 7 1 0 1.160327 0.000000 -1.803090 8 1 0 3.295627 0.000000 -0.560297 9 1 0 3.304268 0.000000 1.910323 10 1 0 1.150340 0.000000 3.160594 11 1 0 -0.999403 0.000000 -0.562869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372117 0.000000 3 C 2.436952 1.372117 0.000000 4 C 2.798272 2.358028 1.394495 0.000000 5 C 2.414208 2.715048 2.414208 1.390679 0.000000 6 C 1.394495 2.358028 2.798272 2.415195 1.390679 7 H 2.147918 3.346235 3.881096 3.395378 2.148895 8 H 3.392512 3.797031 3.392512 2.144103 1.081984 9 H 3.881096 3.346235 2.147918 1.082832 2.148895 10 H 3.413179 2.151183 1.082662 2.162637 3.401714 11 H 1.082662 2.151183 3.413179 3.880862 3.401714 6 7 8 9 10 6 C 0.000000 7 H 1.082832 0.000000 8 H 2.144103 2.470635 0.000000 9 H 3.395378 4.287880 2.470635 0.000000 10 H 3.880862 4.963694 4.295030 2.490498 0.000000 11 H 2.162637 2.490498 4.295030 4.963694 4.299485 11 11 H 0.000000 Stoichiometry C6H5(2) Framework group C2V[C2(HCC),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.218476 0.765646 2 6 0 0.000000 0.000000 1.396534 3 6 0 0.000000 -1.218476 0.765646 4 6 0 0.000000 -1.207597 -0.628807 5 6 0 0.000000 0.000000 -1.318513 6 6 0 0.000000 1.207597 -0.628807 7 1 0 0.000000 2.143940 -1.172670 8 1 0 0.000000 0.000000 -2.400497 9 1 0 0.000000 -2.143940 -1.172670 10 1 0 0.000000 -2.149742 1.317822 11 1 0 0.000000 2.149742 1.317822 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3293435 5.6649601 2.9893756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 195.2251171754 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 4.90D-06 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-13362/124989/Gau-30771.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: Alpha Orbitals: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=216587257. 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(UM062X) = -231.520487866 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000949771 0.000000000 0.001472904 2 6 0.001532530 0.000000000 -0.000884807 3 6 -0.001750458 0.000000000 0.000086074 4 6 0.000289967 0.000000000 -0.001134163 5 6 -0.000928342 0.000000000 0.000535978 6 6 0.001127198 0.000000000 0.000315962 7 1 0.000078591 0.000000000 -0.000385616 8 1 0.000275023 0.000000000 -0.000158785 9 1 0.000373248 0.000000000 0.000124746 10 1 0.000109448 0.000000000 0.000244979 11 1 -0.000157435 0.000000000 -0.000217274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750458 RMS 0.000644770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950204 RMS 0.000324478 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.59D-04 DEPred=-1.40D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 8.4853D-01 9.6050D-02 Trust test= 1.14D+00 RLast= 3.20D-02 DXMaxT set to 5.05D-01 ITU= 1 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 0.15748 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.19667 0.22000 Eigenvalues --- 0.22098 0.33220 0.33254 0.33254 0.33259 Eigenvalues --- 0.36324 0.49272 0.50695 0.52825 0.56663 Eigenvalues --- 0.56663 0.61481 RFO step: Lambda=-1.07006663D-05 EMin= 2.85024022D-02 Quartic linear search produced a step of 0.11317. Iteration 1 RMS(Cart)= 0.00092194 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 ClnCor: largest displacement from symmetrization is 4.14D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59292 -0.00095 -0.00045 -0.00145 -0.00190 2.59103 R2 2.63521 0.00070 0.00085 0.00093 0.00178 2.63699 R3 2.04593 0.00024 -0.00117 0.00158 0.00041 2.04635 R4 2.59292 -0.00095 -0.00045 -0.00145 -0.00190 2.59103 R5 2.63521 0.00070 0.00085 0.00093 0.00178 2.63699 R6 2.04593 0.00024 -0.00117 0.00158 0.00041 2.04635 R7 2.62800 -0.00059 -0.00004 -0.00094 -0.00098 2.62702 R8 2.04626 0.00039 -0.00057 0.00162 0.00105 2.04730 R9 2.62800 -0.00059 -0.00004 -0.00094 -0.00098 2.62702 R10 2.04465 0.00032 -0.00069 0.00148 0.00078 2.04544 R11 2.04626 0.00039 -0.00057 0.00162 0.00105 2.04730 A1 2.04076 -0.00034 -0.00113 -0.00098 -0.00212 2.03864 A2 2.12863 0.00028 0.00070 0.00121 0.00191 2.13054 A3 2.11380 0.00005 0.00044 -0.00023 0.00021 2.11401 A4 2.18607 0.00069 0.00178 0.00191 0.00369 2.18976 A5 2.04076 -0.00034 -0.00113 -0.00098 -0.00212 2.03864 A6 2.12863 0.00028 0.00070 0.00121 0.00191 2.13054 A7 2.11380 0.00005 0.00044 -0.00023 0.00021 2.11401 A8 2.09753 -0.00008 0.00020 -0.00041 -0.00021 2.09732 A9 2.08921 0.00012 0.00012 0.00058 0.00070 2.08990 A10 2.09645 -0.00004 -0.00032 -0.00017 -0.00049 2.09596 A11 2.10374 0.00014 0.00009 0.00088 0.00096 2.10470 A12 2.08972 -0.00007 -0.00004 -0.00044 -0.00048 2.08924 A13 2.08972 -0.00007 -0.00004 -0.00044 -0.00048 2.08924 A14 2.09753 -0.00008 0.00020 -0.00041 -0.00021 2.09732 A15 2.08921 0.00012 0.00012 0.00058 0.00070 2.08990 A16 2.09645 -0.00004 -0.00032 -0.00017 -0.00049 2.09596 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.003039 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-7.023917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056441 0.000000 -0.032263 2 6 0 0.008910 0.000000 1.337290 3 6 0 1.162302 0.000000 2.078663 4 6 0 2.365113 0.000000 1.371210 5 6 0 2.357953 0.000000 -0.018931 6 6 0 1.157636 0.000000 -0.720202 7 1 0 1.161518 0.000000 -1.803580 8 1 0 3.295337 0.000000 -0.560130 9 1 0 3.305288 0.000000 1.909537 10 1 0 1.149805 0.000000 3.161470 11 1 0 -1.000429 0.000000 -0.562844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371112 0.000000 3 C 2.437487 1.371112 0.000000 4 C 2.798868 2.356448 1.395437 0.000000 5 C 2.414431 2.712442 2.414431 1.390159 0.000000 6 C 1.395437 2.356448 2.798868 2.414954 1.390159 7 H 2.149649 3.345680 3.882243 3.395281 2.148588 8 H 3.393090 3.794840 3.393090 2.143686 1.082398 9 H 3.882243 3.345680 2.149649 1.083386 2.148588 10 H 3.413937 2.151575 1.082880 2.163794 3.402142 11 H 1.082880 2.151575 3.413937 3.881680 3.402142 6 7 8 9 10 6 C 0.000000 7 H 1.083386 0.000000 8 H 2.143686 2.469687 0.000000 9 H 3.395281 4.287539 2.469687 0.000000 10 H 3.881680 4.965064 4.295767 2.492677 0.000000 11 H 2.163794 2.492677 4.295767 4.965064 4.300468 11 11 H 0.000000 Stoichiometry C6H5(2) Framework group C2V[C2(HCC),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.218743 0.766446 2 6 0 0.000000 0.000000 1.394626 3 6 0 0.000000 -1.218743 0.766446 4 6 0 0.000000 -1.207477 -0.628946 5 6 0 0.000000 0.000000 -1.317815 6 6 0 0.000000 1.207477 -0.628946 7 1 0 0.000000 2.143769 -1.173997 8 1 0 0.000000 0.000000 -2.400213 9 1 0 0.000000 -2.143769 -1.173997 10 1 0 0.000000 -2.150234 1.318672 11 1 0 0.000000 2.150234 1.318672 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3327529 5.6642318 2.9899330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 195.2394928453 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 4.91D-06 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-13362/124989/Gau-30771.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: Alpha Orbitals: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=216587257. 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(UM062X) = -231.520495633 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001518 0.000000000 0.000322443 2 6 0.000157625 0.000000000 -0.000091005 3 6 -0.000278485 0.000000000 -0.000162536 4 6 0.000123013 0.000000000 -0.000137946 5 6 -0.000259553 0.000000000 0.000149853 6 6 0.000180971 0.000000000 -0.000037559 7 1 0.000002723 0.000000000 -0.000015017 8 1 0.000049243 0.000000000 -0.000028430 9 1 0.000014367 0.000000000 0.000005151 10 1 0.000039729 0.000000000 0.000058906 11 1 -0.000031149 0.000000000 -0.000063860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322443 RMS 0.000111873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179810 RMS 0.000055617 Search for a local minimum. Step number 4 out of a maximum of 57 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 4 DE= -7.77D-06 DEPred=-7.02D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-03 DXNew= 8.4853D-01 2.1526D-02 Trust test= 1.11D+00 RLast= 7.18D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02850 0.02850 0.02850 0.02850 0.02850 Eigenvalues --- 0.02850 0.02850 0.02850 0.15252 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.20151 0.22000 Eigenvalues --- 0.22386 0.33242 0.33254 0.33254 0.33419 Eigenvalues --- 0.35997 0.46735 0.50702 0.52006 0.56663 Eigenvalues --- 0.56663 0.59299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.30490395D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11956 -0.11956 Iteration 1 RMS(Cart)= 0.00011867 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.47D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59103 -0.00018 -0.00023 -0.00016 -0.00039 2.59064 R2 2.63699 0.00006 0.00021 -0.00002 0.00019 2.63719 R3 2.04635 0.00006 0.00005 0.00011 0.00016 2.04651 R4 2.59103 -0.00018 -0.00023 -0.00016 -0.00039 2.59064 R5 2.63699 0.00006 0.00021 -0.00002 0.00019 2.63719 R6 2.04635 0.00006 0.00005 0.00011 0.00016 2.04651 R7 2.62702 -0.00015 -0.00012 -0.00017 -0.00028 2.62674 R8 2.04730 0.00002 0.00013 -0.00008 0.00004 2.04734 R9 2.62702 -0.00015 -0.00012 -0.00017 -0.00028 2.62674 R10 2.04544 0.00006 0.00009 0.00008 0.00017 2.04561 R11 2.04730 0.00002 0.00013 -0.00008 0.00004 2.04734 A1 2.03864 0.00002 -0.00025 0.00025 0.00000 2.03864 A2 2.13054 0.00003 0.00023 0.00008 0.00031 2.13084 A3 2.11401 -0.00005 0.00002 -0.00033 -0.00031 2.11370 A4 2.18976 0.00001 0.00044 -0.00029 0.00016 2.18991 A5 2.03864 0.00002 -0.00025 0.00025 0.00000 2.03864 A6 2.13054 0.00003 0.00023 0.00008 0.00031 2.13084 A7 2.11401 -0.00005 0.00002 -0.00033 -0.00031 2.11370 A8 2.09732 -0.00005 -0.00002 -0.00020 -0.00023 2.09709 A9 2.08990 0.00003 0.00008 0.00006 0.00015 2.09005 A10 2.09596 0.00002 -0.00006 0.00014 0.00008 2.09604 A11 2.10470 0.00005 0.00011 0.00019 0.00030 2.10500 A12 2.08924 -0.00003 -0.00006 -0.00009 -0.00015 2.08909 A13 2.08924 -0.00003 -0.00006 -0.00009 -0.00015 2.08909 A14 2.09732 -0.00005 -0.00002 -0.00020 -0.00023 2.09709 A15 2.08990 0.00003 0.00008 0.00006 0.00015 2.09005 A16 2.09596 0.00002 -0.00006 0.00014 0.00008 2.09604 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.929183D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3711 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0829 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3711 -DE/DX = -0.0002 ! ! R5 R(3,4) 1.3954 -DE/DX = 0.0001 ! ! R6 R(3,10) 1.0829 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3902 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0834 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3902 -DE/DX = -0.0001 ! ! R10 R(5,8) 1.0824 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8055 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0707 -DE/DX = 0.0 ! ! A3 A(6,1,11) 121.1238 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 125.4638 -DE/DX = 0.0 ! ! A5 A(2,3,4) 116.8055 -DE/DX = 0.0 ! ! A6 A(2,3,10) 122.0707 -DE/DX = 0.0 ! ! A7 A(4,3,10) 121.1238 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 120.1675 -DE/DX = 0.0 ! ! A9 A(3,4,9) 119.7427 -DE/DX = 0.0 ! ! A10 A(5,4,9) 120.0898 -DE/DX = 0.0 ! ! A11 A(4,5,6) 120.5902 -DE/DX = 0.0001 ! ! A12 A(4,5,8) 119.7049 -DE/DX = 0.0 ! ! A13 A(6,5,8) 119.7049 -DE/DX = 0.0 ! ! A14 A(1,6,5) 120.1675 -DE/DX = 0.0 ! ! A15 A(1,6,7) 119.7427 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D5 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D20 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 -0.056441 0.000000 -0.032263 2 6 0 0.008910 0.000000 1.337290 3 6 0 1.162302 0.000000 2.078663 4 6 0 2.365113 0.000000 1.371210 5 6 0 2.357953 0.000000 -0.018931 6 6 0 1.157636 0.000000 -0.720202 7 1 0 1.161518 0.000000 -1.803580 8 1 0 3.295337 0.000000 -0.560130 9 1 0 3.305288 0.000000 1.909537 10 1 0 1.149805 0.000000 3.161470 11 1 0 -1.000429 0.000000 -0.562844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371112 0.000000 3 C 2.437487 1.371112 0.000000 4 C 2.798868 2.356448 1.395437 0.000000 5 C 2.414431 2.712442 2.414431 1.390159 0.000000 6 C 1.395437 2.356448 2.798868 2.414954 1.390159 7 H 2.149649 3.345680 3.882243 3.395281 2.148588 8 H 3.393090 3.794840 3.393090 2.143686 1.082398 9 H 3.882243 3.345680 2.149649 1.083386 2.148588 10 H 3.413937 2.151575 1.082880 2.163794 3.402142 11 H 1.082880 2.151575 3.413937 3.881680 3.402142 6 7 8 9 10 6 C 0.000000 7 H 1.083386 0.000000 8 H 2.143686 2.469687 0.000000 9 H 3.395281 4.287539 2.469687 0.000000 10 H 3.881680 4.965064 4.295767 2.492677 0.000000 11 H 2.163794 2.492677 4.295767 4.965064 4.300468 11 11 H 0.000000 Stoichiometry C6H5(2) Framework group C2V[C2(HCC),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.218743 0.766446 2 6 0 0.000000 0.000000 1.394626 3 6 0 0.000000 -1.218743 0.766446 4 6 0 0.000000 -1.207477 -0.628946 5 6 0 0.000000 0.000000 -1.317815 6 6 0 0.000000 1.207477 -0.628946 7 1 0 0.000000 2.143769 -1.173997 8 1 0 0.000000 0.000000 -2.400213 9 1 0 0.000000 -2.143769 -1.173997 10 1 0 0.000000 -2.150234 1.318672 11 1 0 0.000000 2.150234 1.318672 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3327529 5.6642318 2.9899330 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -10.56783 -10.55296 -10.55294 -10.55149 -10.55147 Alpha occ. eigenvalues -- -10.54597 -0.97472 -0.85653 -0.84769 -0.69958 Alpha occ. eigenvalues -- -0.68257 -0.60128 -0.53003 -0.52881 -0.50326 Alpha occ. eigenvalues -- -0.46009 -0.45212 -0.42082 -0.32003 -0.31619 Alpha occ. eigenvalues -- -0.30533 Alpha virt. eigenvalues -- 0.01119 0.01634 0.01683 0.02700 0.03353 Alpha virt. eigenvalues -- 0.04929 0.05530 0.07058 0.08443 0.09517 Alpha virt. eigenvalues -- 0.09585 0.09936 0.10594 0.14282 0.14356 Alpha virt. eigenvalues -- 0.14564 0.14674 0.15198 0.16103 0.16774 Alpha virt. eigenvalues -- 0.19477 0.19759 0.19822 0.21704 0.21950 Alpha virt. eigenvalues -- 0.22696 0.22852 0.23660 0.25243 0.25460 Alpha virt. eigenvalues -- 0.25858 0.27365 0.34015 0.34788 0.36295 Alpha virt. eigenvalues -- 0.37431 0.44743 0.47435 0.49039 0.50144 Alpha virt. eigenvalues -- 0.54901 0.55324 0.55655 0.55913 0.56132 Alpha virt. eigenvalues -- 0.56198 0.56611 0.59196 0.61348 0.63876 Alpha virt. eigenvalues -- 0.64125 0.64580 0.68131 0.68508 0.68700 Alpha virt. eigenvalues -- 0.70005 0.70741 0.70814 0.75830 0.79756 Alpha virt. eigenvalues -- 0.81976 0.82038 0.82772 0.84556 0.84800 Alpha virt. eigenvalues -- 0.84816 0.87173 0.87815 0.88103 0.88713 Alpha virt. eigenvalues -- 0.90156 0.95651 1.03249 1.14286 1.16004 Alpha virt. eigenvalues -- 1.16102 1.16834 1.22820 1.26598 1.27431 Alpha virt. eigenvalues -- 1.29029 1.33763 1.35093 1.35677 1.36116 Alpha virt. eigenvalues -- 1.38532 1.39623 1.45186 1.52449 1.52485 Alpha virt. eigenvalues -- 1.57858 1.58098 1.60508 1.61656 1.62140 Alpha virt. eigenvalues -- 1.67563 1.70831 1.80881 1.86640 1.92004 Alpha virt. eigenvalues -- 2.01484 2.05084 2.18548 2.23444 2.34995 Alpha virt. eigenvalues -- 2.37373 2.46066 2.46768 2.63684 2.66654 Alpha virt. eigenvalues -- 2.67900 2.69072 2.76309 2.76944 2.77857 Alpha virt. eigenvalues -- 2.80187 2.85924 2.89456 2.90391 2.91885 Alpha virt. eigenvalues -- 2.95957 3.01477 3.04218 3.06255 3.11191 Alpha virt. eigenvalues -- 3.11686 3.16796 3.18436 3.20510 3.21940 Alpha virt. eigenvalues -- 3.26772 3.28121 3.30033 3.30711 3.32412 Alpha virt. eigenvalues -- 3.35970 3.36901 3.41976 3.45204 3.48376 Alpha virt. eigenvalues -- 3.56296 3.57511 3.58689 3.59022 3.60573 Alpha virt. eigenvalues -- 3.60770 3.63690 3.67756 3.74001 3.74295 Alpha virt. eigenvalues -- 3.78590 3.79336 3.84302 3.87503 3.91383 Alpha virt. eigenvalues -- 3.92519 3.93566 3.95711 3.98235 4.40699 Alpha virt. eigenvalues -- 4.49108 4.58976 4.75602 4.81102 5.25871 Alpha virt. eigenvalues -- 23.64691 24.05696 24.06386 24.10622 24.11021 Alpha virt. eigenvalues -- 24.19440 Beta occ. eigenvalues -- -10.55804 -10.55227 -10.55226 -10.55142 -10.55141 Beta occ. eigenvalues -- -10.54626 -0.96620 -0.85236 -0.83382 -0.69439 Beta occ. eigenvalues -- -0.66857 -0.59151 -0.52186 -0.52078 -0.49786 Beta occ. eigenvalues -- -0.44508 -0.44389 -0.41585 -0.31670 -0.30650 Beta virt. eigenvalues -- -0.05058 0.01069 0.01608 0.02780 0.02802 Beta virt. eigenvalues -- 0.03520 0.05014 0.06344 0.07103 0.09374 Beta virt. eigenvalues -- 0.09463 0.09571 0.09683 0.10319 0.14297 Beta virt. eigenvalues -- 0.14394 0.14611 0.14966 0.15036 0.16214 Beta virt. eigenvalues -- 0.16814 0.19768 0.19969 0.20064 0.21841 Beta virt. eigenvalues -- 0.22171 0.22964 0.23468 0.23763 0.24951 Beta virt. eigenvalues -- 0.25739 0.26182 0.26761 0.34161 0.34820 Beta virt. eigenvalues -- 0.36811 0.38325 0.45295 0.47048 0.47651 Beta virt. eigenvalues -- 0.49474 0.55025 0.55386 0.55836 0.55846 Beta virt. eigenvalues -- 0.56143 0.56160 0.56734 0.58126 0.60879 Beta virt. eigenvalues -- 0.63907 0.64490 0.64546 0.68042 0.68319 Beta virt. eigenvalues -- 0.68720 0.69157 0.70000 0.70545 0.76283 Beta virt. eigenvalues -- 0.79751 0.82207 0.82445 0.82951 0.83919 Beta virt. eigenvalues -- 0.84870 0.84899 0.86277 0.87594 0.88363 Beta virt. eigenvalues -- 0.89037 0.90733 0.95905 1.03139 1.14439 Beta virt. eigenvalues -- 1.15415 1.16068 1.16882 1.23152 1.26628 Beta virt. eigenvalues -- 1.27210 1.27537 1.33714 1.34975 1.35864 Beta virt. eigenvalues -- 1.35977 1.38375 1.40460 1.44142 1.52556 Beta virt. eigenvalues -- 1.52579 1.57912 1.58120 1.60018 1.61412 Beta virt. eigenvalues -- 1.62049 1.66771 1.70921 1.80891 1.85460 Beta virt. eigenvalues -- 1.91973 2.01531 2.04520 2.18578 2.23593 Beta virt. eigenvalues -- 2.34987 2.37575 2.45868 2.47205 2.63734 Beta virt. eigenvalues -- 2.67109 2.67900 2.69411 2.76352 2.77095 Beta virt. eigenvalues -- 2.77860 2.80265 2.86947 2.89816 2.89933 Beta virt. eigenvalues -- 2.91303 2.96565 3.02344 3.04851 3.07198 Beta virt. eigenvalues -- 3.12339 3.12907 3.16682 3.18688 3.20954 Beta virt. eigenvalues -- 3.22283 3.27819 3.28923 3.30433 3.31587 Beta virt. eigenvalues -- 3.32641 3.37265 3.38187 3.43652 3.45404 Beta virt. eigenvalues -- 3.50481 3.57242 3.58174 3.58912 3.59462 Beta virt. eigenvalues -- 3.61160 3.61821 3.64322 3.71372 3.74761 Beta virt. eigenvalues -- 3.74861 3.78473 3.79255 3.84907 3.88303 Beta virt. eigenvalues -- 3.91743 3.93325 3.93784 3.96040 3.98433 Beta virt. eigenvalues -- 4.43926 4.49404 4.59135 4.75438 4.83004 Beta virt. eigenvalues -- 5.26763 23.64909 24.05686 24.06948 24.10623 Beta virt. eigenvalues -- 24.11144 24.19645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985233 0.473679 0.095443 -0.147810 0.029681 0.468123 2 C 0.473679 4.917506 0.473679 0.046190 -0.156581 0.046190 3 C 0.095443 0.473679 4.985233 0.468123 0.029681 -0.147810 4 C -0.147810 0.046190 0.468123 4.858234 0.540480 -0.008473 5 C 0.029681 -0.156581 0.029681 0.540480 4.854411 0.540480 6 C 0.468123 0.046190 -0.147810 -0.008473 0.540480 4.858234 7 H -0.020767 0.004673 -0.003192 0.012786 -0.024626 0.372662 8 H 0.005537 0.002194 0.005537 -0.019167 0.369600 -0.019167 9 H -0.003192 0.004673 -0.020767 0.372662 -0.024626 0.012786 10 H 0.006177 -0.022103 0.378805 -0.036764 0.007190 -0.002263 11 H 0.378805 -0.022103 0.006177 -0.002263 0.007190 -0.036764 7 8 9 10 11 1 C -0.020767 0.005537 -0.003192 0.006177 0.378805 2 C 0.004673 0.002194 0.004673 -0.022103 -0.022103 3 C -0.003192 0.005537 -0.020767 0.378805 0.006177 4 C 0.012786 -0.019167 0.372662 -0.036764 -0.002263 5 C -0.024626 0.369600 -0.024626 0.007190 0.007190 6 C 0.372662 -0.019167 0.012786 -0.002263 -0.036764 7 H 0.538215 -0.004146 -0.000305 0.000080 -0.003890 8 H -0.004146 0.538524 -0.004146 -0.000258 -0.000258 9 H -0.000305 -0.004146 0.538215 -0.003890 0.000080 10 H 0.000080 -0.000258 -0.003890 0.539119 -0.000054 11 H -0.003890 -0.000258 0.000080 -0.000054 0.539119 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006681 -0.050641 0.036604 -0.007685 0.035789 -0.005665 2 C -0.050641 1.054935 -0.050641 -0.009601 -0.053546 -0.009601 3 C 0.036604 -0.050641 0.006681 -0.005665 0.035789 -0.007685 4 C -0.007685 -0.009601 -0.005665 0.083100 -0.012727 0.007152 5 C 0.035789 -0.053546 0.035789 -0.012727 -0.033889 -0.012727 6 C -0.005665 -0.009601 -0.007685 0.007152 -0.012727 0.083100 7 H -0.004219 0.007379 -0.001918 0.001145 -0.006410 0.001331 8 H 0.000088 -0.003583 0.000088 -0.004715 0.011545 -0.004715 9 H -0.001918 0.007379 -0.004219 0.001331 -0.006410 0.001145 10 H -0.007127 0.000466 0.012150 -0.011883 -0.003347 0.000003 11 H 0.012150 0.000466 -0.007127 0.000003 -0.003347 -0.011883 7 8 9 10 11 1 C -0.004219 0.000088 -0.001918 -0.007127 0.012150 2 C 0.007379 -0.003583 0.007379 0.000466 0.000466 3 C -0.001918 0.000088 -0.004219 0.012150 -0.007127 4 C 0.001145 -0.004715 0.001331 -0.011883 0.000003 5 C -0.006410 0.011545 -0.006410 -0.003347 -0.003347 6 C 0.001331 -0.004715 0.001145 0.000003 -0.011883 7 H 0.007593 -0.000929 0.000074 0.000021 0.001511 8 H -0.000929 0.007438 -0.000929 -0.000031 -0.000031 9 H 0.000074 -0.000929 0.007593 0.001511 0.000021 10 H 0.000021 -0.000031 0.001511 0.024054 0.000117 11 H 0.001511 -0.000031 0.000021 0.000117 0.024054 Mulliken charges and spin densities: 1 2 1 C -0.270909 0.014055 2 C 0.232001 0.893012 3 C -0.270909 0.014055 4 C -0.083997 0.040456 5 C -0.172878 -0.049281 6 C -0.083997 0.040456 7 H 0.128509 0.005578 8 H 0.125750 0.004224 9 H 0.128509 0.005578 10 H 0.133961 0.015934 11 H 0.133961 0.015934 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.136948 0.029989 2 C 0.232001 0.893012 3 C -0.136948 0.029989 4 C 0.044512 0.046034 5 C -0.047129 -0.045057 6 C 0.044512 0.046034 Electronic spatial extent (au): = 432.6297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8294 Tot= 0.8294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4973 YY= -29.9311 ZZ= -33.8832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0601 YY= 4.5061 ZZ= 0.5540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -10.4467 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5812 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6674 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.1872 YYYY= -266.7028 ZZZZ= -269.0172 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.2719 XXZZ= -58.8719 YYZZ= -83.1288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.952394928453D+02 E-N=-9.273054165565D+02 KE= 2.306278770147D+02 Symmetry A1 KE= 1.459681069083D+02 Symmetry A2 KE= 2.193565234268D+00 Symmetry B1 KE= 4.088537260735D+00 Symmetry B2 KE= 7.837766761134D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01322 14.86324 5.30358 4.95784 2 C(13) 0.43967 494.27424 176.36933 164.87214 3 C(13) 0.01322 14.86324 5.30358 4.95784 4 C(13) 0.04501 50.60452 18.05695 16.87985 5 C(13) -0.00799 -8.98195 -3.20498 -2.99605 6 C(13) 0.04501 50.60452 18.05695 16.87985 7 H(1) 0.00269 12.01760 4.28818 4.00864 8 H(1) 0.00122 5.45136 1.94518 1.81838 9 H(1) 0.00269 12.01760 4.28818 4.00864 10 H(1) 0.01131 50.55098 18.03784 16.86199 11 H(1) 0.01131 50.55098 18.03784 16.86199 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.101479 0.056935 0.044544 2 Atom -0.396797 -0.567069 0.963866 3 Atom -0.101479 0.056935 0.044544 4 Atom -0.012415 -0.039986 0.052401 5 Atom -0.051969 0.018835 0.033134 6 Atom -0.012415 -0.039986 0.052401 7 Atom -0.005472 0.003321 0.002151 8 Atom -0.002784 0.001280 0.001504 9 Atom -0.005472 0.003321 0.002151 10 Atom -0.012470 0.022442 -0.009972 11 Atom -0.012470 0.022442 -0.009972 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.061194 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.061194 4 Atom 0.000000 0.000000 0.006250 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.006250 7 Atom 0.000000 0.000000 -0.007221 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.007221 10 Atom 0.000000 0.000000 0.006870 11 Atom 0.000000 0.000000 -0.006870 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1015 -13.618 -4.859 -4.542 1.0000 0.0000 0.0000 1 C(13) Bbb -0.0108 -1.445 -0.516 -0.482 0.0000 0.6705 0.7419 Bcc 0.1122 15.062 5.375 5.024 0.0000 0.7419 -0.6705 Baa -0.5671 -76.095 -27.153 -25.383 0.0000 1.0000 0.0000 2 C(13) Bbb -0.3968 -53.246 -19.000 -17.761 1.0000 0.0000 0.0000 Bcc 0.9639 129.342 46.152 43.144 0.0000 0.0000 1.0000 Baa -0.1015 -13.618 -4.859 -4.542 1.0000 0.0000 0.0000 3 C(13) Bbb -0.0108 -1.445 -0.516 -0.482 0.0000 -0.6705 0.7419 Bcc 0.1122 15.062 5.375 5.024 0.0000 0.7419 0.6705 Baa -0.0404 -5.422 -1.935 -1.809 0.0000 0.9977 -0.0672 4 C(13) Bbb -0.0124 -1.666 -0.594 -0.556 1.0000 0.0000 0.0000 Bcc 0.0528 7.088 2.529 2.364 0.0000 0.0672 0.9977 Baa -0.0520 -6.974 -2.488 -2.326 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0188 2.527 0.902 0.843 0.0000 1.0000 0.0000 Bcc 0.0331 4.446 1.587 1.483 0.0000 0.0000 1.0000 Baa -0.0404 -5.422 -1.935 -1.809 0.0000 0.9977 0.0672 6 C(13) Bbb -0.0124 -1.666 -0.594 -0.556 1.0000 0.0000 0.0000 Bcc 0.0528 7.088 2.529 2.364 0.0000 -0.0672 0.9977 Baa -0.0055 -2.920 -1.042 -0.974 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0045 -2.406 -0.858 -0.802 0.0000 0.6780 0.7351 Bcc 0.0100 5.325 1.900 1.776 0.0000 0.7351 -0.6780 Baa -0.0028 -1.485 -0.530 -0.495 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0013 0.683 0.244 0.228 0.0000 1.0000 0.0000 Bcc 0.0015 0.802 0.286 0.268 0.0000 0.0000 1.0000 Baa -0.0055 -2.920 -1.042 -0.974 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0045 -2.406 -0.858 -0.802 0.0000 -0.6780 0.7351 Bcc 0.0100 5.325 1.900 1.776 0.0000 0.7351 0.6780 Baa -0.0125 -6.653 -2.374 -2.219 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0114 -6.066 -2.164 -2.023 0.0000 -0.1991 0.9800 Bcc 0.0238 12.719 4.538 4.243 0.0000 0.9800 0.1991 Baa -0.0125 -6.653 -2.374 -2.219 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0114 -6.066 -2.164 -2.023 0.0000 0.1991 0.9800 Bcc 0.0238 12.719 4.538 4.243 0.0000 0.9800 -0.1991 --------------------------------------------------------------------------------- B after Tr= -0.004604 0.000000 0.002658 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,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.37111156 B2=1.37111156 B3=1.39543669 B4=1.39015913 B5=1.39543669 B6=1.08338566 B7=1.0823977 B8=1.08338566 B9=1.08287975 B10=1.08287975 A1=125.46383156 A2=116.80548858 A3=120.16749851 A4=116.80548858 A5=119.74271597 A6=119.70490287 A7=120.08978552 A8=121.12382255 A9=122.07068887 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. 1\1\GINC-COMPUTE-0-14\FOpt\UM062X\6-311+G(2d,p)\C6H5(2)\ZDANOVSKAIA\31 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Benzen e Radical\\0,2\C,-0.056441346,-0.0000000013,-0.0322630597\C,0.00890975 3,-0.0000000013,1.3372902037\C,1.1623021215,0.0000000007,2.0786625473\ C,2.3651131629,0.000000003,1.3712099759\C,2.3579532959,0.0000000031,-0 .0189307181\C,1.1576360735,0.0000000009,-0.7202016918\H,1.16151823,0.0 00000001,-1.8035803957\H,3.2953372042,0.0000000048,-0.5601295699\H,3.3 052877206,0.0000000046,1.9095372817\H,1.1498053313,0.0000000006,3.1614 701869\H,-1.0004286644,-0.000000003,-0.5628443418\\Version=EM64L-G09Re vD.01\State=2-A1\HF=-231.5204956\S2=0.761837\S2-1=0.\S2A=0.750065\RMSD =7.779e-09\RMSF=1.119e-04\Dipole=0.2825799,0.,-0.1631476\Quadrupole=1. 1464447,-3.7620378,2.6155931,0.,1.2723198,0.\PG=C02V [C2(H1C1C1),SGV(C 4H4)]\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 7 minutes 40.3 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:48:18 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/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=2,140=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-13362/124989/Gau-30771.chk" --------------- Benzene Radical --------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.056441346,-0.0000000013,-0.0322630597 C,0,0.008909753,-0.0000000013,1.3372902037 C,0,1.1623021215,0.0000000008,2.0786625473 C,0,2.3651131629,0.000000003,1.3712099759 C,0,2.3579532959,0.0000000031,-0.0189307181 C,0,1.1576360735,0.000000001,-0.7202016918 H,0,1.16151823,0.0000000011,-1.8035803957 H,0,3.2953372042,0.0000000048,-0.5601295699 H,0,3.3052877206,0.0000000047,1.9095372817 H,0,1.1498053313,0.0000000007,3.1614701869 H,0,-1.0004286644,-0.0000000029,-0.5628443418 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3711 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3954 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0829 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3711 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.0829 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3902 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0834 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3902 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.8055 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.0707 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 121.1238 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.4638 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 116.8055 calculate D2E/DX2 analytically ! ! A6 A(2,3,10) 122.0707 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 121.1238 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 120.1675 calculate D2E/DX2 analytically ! ! A9 A(3,4,9) 119.7427 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 120.0898 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 120.5902 calculate D2E/DX2 analytically ! ! A12 A(4,5,8) 119.7049 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 119.7049 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 120.1675 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 119.7427 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.0898 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(11,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(11,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D20 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 -0.056441 0.000000 -0.032263 2 6 0 0.008910 0.000000 1.337290 3 6 0 1.162302 0.000000 2.078663 4 6 0 2.365113 0.000000 1.371210 5 6 0 2.357953 0.000000 -0.018931 6 6 0 1.157636 0.000000 -0.720202 7 1 0 1.161518 0.000000 -1.803580 8 1 0 3.295337 0.000000 -0.560130 9 1 0 3.305288 0.000000 1.909537 10 1 0 1.149805 0.000000 3.161470 11 1 0 -1.000429 0.000000 -0.562844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371112 0.000000 3 C 2.437487 1.371112 0.000000 4 C 2.798868 2.356448 1.395437 0.000000 5 C 2.414431 2.712442 2.414431 1.390159 0.000000 6 C 1.395437 2.356448 2.798868 2.414954 1.390159 7 H 2.149649 3.345680 3.882243 3.395281 2.148588 8 H 3.393090 3.794840 3.393090 2.143686 1.082398 9 H 3.882243 3.345680 2.149649 1.083386 2.148588 10 H 3.413937 2.151575 1.082880 2.163794 3.402142 11 H 1.082880 2.151575 3.413937 3.881680 3.402142 6 7 8 9 10 6 C 0.000000 7 H 1.083386 0.000000 8 H 2.143686 2.469687 0.000000 9 H 3.395281 4.287539 2.469687 0.000000 10 H 3.881680 4.965064 4.295767 2.492677 0.000000 11 H 2.163794 2.492677 4.295767 4.965064 4.300468 11 11 H 0.000000 Stoichiometry C6H5(2) Framework group C2V[C2(HCC),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.218743 0.766446 2 6 0 0.000000 0.000000 1.394626 3 6 0 0.000000 -1.218743 0.766446 4 6 0 0.000000 -1.207477 -0.628946 5 6 0 0.000000 0.000000 -1.317815 6 6 0 0.000000 1.207477 -0.628946 7 1 0 0.000000 2.143769 -1.173997 8 1 0 0.000000 0.000000 -2.400213 9 1 0 0.000000 -2.143769 -1.173997 10 1 0 0.000000 -2.150234 1.318672 11 1 0 0.000000 2.150234 1.318672 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3327529 5.6642318 2.9899330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 195.2394928453 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 4.91D-06 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-13362/124989/Gau-30771.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: Alpha Orbitals: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=216587257. 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(UM062X) = -231.520495633 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 21 NBE= 20 NFC= 0 NFV= 0 NROrb= 192 NOA= 21 NOB= 20 NVA= 171 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.11872015D+03 **** Warning!!: The largest beta MO coefficient is 0.13520127D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=216444795. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 2.93D-14 4.17D-09 XBig12= 1.16D+02 4.68D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.93D-14 4.17D-09 XBig12= 1.98D+01 1.18D+00. 24 vectors produced by pass 2 Test12= 2.93D-14 4.17D-09 XBig12= 4.19D-01 1.39D-01. 24 vectors produced by pass 3 Test12= 2.93D-14 4.17D-09 XBig12= 8.08D-03 2.05D-02. 24 vectors produced by pass 4 Test12= 2.93D-14 4.17D-09 XBig12= 1.42D-04 3.42D-03. 24 vectors produced by pass 5 Test12= 2.93D-14 4.17D-09 XBig12= 3.03D-06 3.58D-04. 24 vectors produced by pass 6 Test12= 2.93D-14 4.17D-09 XBig12= 3.06D-08 2.42D-05. 18 vectors produced by pass 7 Test12= 2.93D-14 4.17D-09 XBig12= 2.11D-10 1.34D-06. 6 vectors produced by pass 8 Test12= 2.93D-14 4.17D-09 XBig12= 1.50D-12 1.37D-07. 4 vectors produced by pass 9 Test12= 2.93D-14 4.17D-09 XBig12= 5.82D-14 6.51D-08. 4 vectors produced by pass 10 Test12= 2.93D-14 4.17D-09 XBig12= 5.71D-15 2.30D-08. 1 vectors produced by pass 11 Test12= 2.93D-14 4.17D-09 XBig12= 8.00D-16 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 201 with 24 vectors. Isotropic polarizability for W= 0.000000 64.01 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: Alpha Orbitals: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -10.56783 -10.55296 -10.55294 -10.55149 -10.55147 Alpha occ. eigenvalues -- -10.54597 -0.97472 -0.85653 -0.84769 -0.69958 Alpha occ. eigenvalues -- -0.68257 -0.60128 -0.53003 -0.52881 -0.50326 Alpha occ. eigenvalues -- -0.46009 -0.45212 -0.42082 -0.32003 -0.31619 Alpha occ. eigenvalues -- -0.30533 Alpha virt. eigenvalues -- 0.01119 0.01634 0.01683 0.02700 0.03353 Alpha virt. eigenvalues -- 0.04929 0.05530 0.07058 0.08443 0.09517 Alpha virt. eigenvalues -- 0.09585 0.09936 0.10594 0.14282 0.14356 Alpha virt. eigenvalues -- 0.14564 0.14674 0.15198 0.16103 0.16774 Alpha virt. eigenvalues -- 0.19477 0.19759 0.19822 0.21704 0.21950 Alpha virt. eigenvalues -- 0.22696 0.22852 0.23660 0.25243 0.25460 Alpha virt. eigenvalues -- 0.25858 0.27365 0.34015 0.34788 0.36295 Alpha virt. eigenvalues -- 0.37431 0.44743 0.47435 0.49039 0.50144 Alpha virt. eigenvalues -- 0.54901 0.55324 0.55655 0.55913 0.56132 Alpha virt. eigenvalues -- 0.56198 0.56611 0.59196 0.61348 0.63876 Alpha virt. eigenvalues -- 0.64125 0.64580 0.68131 0.68508 0.68700 Alpha virt. eigenvalues -- 0.70005 0.70741 0.70814 0.75830 0.79756 Alpha virt. eigenvalues -- 0.81976 0.82038 0.82772 0.84556 0.84800 Alpha virt. eigenvalues -- 0.84816 0.87173 0.87815 0.88103 0.88713 Alpha virt. eigenvalues -- 0.90156 0.95651 1.03249 1.14286 1.16004 Alpha virt. eigenvalues -- 1.16102 1.16834 1.22820 1.26598 1.27431 Alpha virt. eigenvalues -- 1.29029 1.33763 1.35093 1.35677 1.36116 Alpha virt. eigenvalues -- 1.38532 1.39623 1.45186 1.52449 1.52485 Alpha virt. eigenvalues -- 1.57858 1.58098 1.60508 1.61656 1.62140 Alpha virt. eigenvalues -- 1.67563 1.70831 1.80881 1.86640 1.92004 Alpha virt. eigenvalues -- 2.01484 2.05084 2.18548 2.23444 2.34995 Alpha virt. eigenvalues -- 2.37373 2.46066 2.46768 2.63684 2.66654 Alpha virt. eigenvalues -- 2.67900 2.69072 2.76309 2.76944 2.77857 Alpha virt. eigenvalues -- 2.80187 2.85924 2.89456 2.90391 2.91886 Alpha virt. eigenvalues -- 2.95957 3.01477 3.04218 3.06255 3.11191 Alpha virt. eigenvalues -- 3.11686 3.16796 3.18436 3.20510 3.21940 Alpha virt. eigenvalues -- 3.26772 3.28121 3.30033 3.30711 3.32412 Alpha virt. eigenvalues -- 3.35970 3.36901 3.41976 3.45204 3.48376 Alpha virt. eigenvalues -- 3.56296 3.57511 3.58689 3.59022 3.60573 Alpha virt. eigenvalues -- 3.60770 3.63690 3.67756 3.74001 3.74295 Alpha virt. eigenvalues -- 3.78590 3.79336 3.84302 3.87503 3.91383 Alpha virt. eigenvalues -- 3.92519 3.93566 3.95711 3.98235 4.40699 Alpha virt. eigenvalues -- 4.49108 4.58976 4.75603 4.81102 5.25871 Alpha virt. eigenvalues -- 23.64691 24.05696 24.06386 24.10622 24.11021 Alpha virt. eigenvalues -- 24.19440 Beta occ. eigenvalues -- -10.55804 -10.55227 -10.55226 -10.55142 -10.55141 Beta occ. eigenvalues -- -10.54626 -0.96620 -0.85236 -0.83382 -0.69439 Beta occ. eigenvalues -- -0.66857 -0.59151 -0.52186 -0.52078 -0.49786 Beta occ. eigenvalues -- -0.44508 -0.44389 -0.41585 -0.31670 -0.30650 Beta virt. eigenvalues -- -0.05058 0.01069 0.01608 0.02780 0.02802 Beta virt. eigenvalues -- 0.03520 0.05014 0.06344 0.07103 0.09374 Beta virt. eigenvalues -- 0.09463 0.09571 0.09683 0.10319 0.14297 Beta virt. eigenvalues -- 0.14394 0.14611 0.14966 0.15036 0.16214 Beta virt. eigenvalues -- 0.16814 0.19768 0.19969 0.20064 0.21841 Beta virt. eigenvalues -- 0.22171 0.22964 0.23468 0.23763 0.24951 Beta virt. eigenvalues -- 0.25739 0.26182 0.26761 0.34161 0.34820 Beta virt. eigenvalues -- 0.36811 0.38325 0.45295 0.47048 0.47651 Beta virt. eigenvalues -- 0.49474 0.55025 0.55386 0.55836 0.55846 Beta virt. eigenvalues -- 0.56143 0.56160 0.56734 0.58126 0.60879 Beta virt. eigenvalues -- 0.63907 0.64490 0.64546 0.68042 0.68319 Beta virt. eigenvalues -- 0.68720 0.69157 0.70000 0.70545 0.76283 Beta virt. eigenvalues -- 0.79751 0.82207 0.82445 0.82951 0.83919 Beta virt. eigenvalues -- 0.84870 0.84899 0.86277 0.87594 0.88363 Beta virt. eigenvalues -- 0.89037 0.90733 0.95905 1.03139 1.14439 Beta virt. eigenvalues -- 1.15415 1.16068 1.16882 1.23152 1.26628 Beta virt. eigenvalues -- 1.27210 1.27537 1.33714 1.34975 1.35864 Beta virt. eigenvalues -- 1.35977 1.38375 1.40460 1.44142 1.52556 Beta virt. eigenvalues -- 1.52579 1.57912 1.58120 1.60018 1.61412 Beta virt. eigenvalues -- 1.62049 1.66771 1.70921 1.80891 1.85460 Beta virt. eigenvalues -- 1.91973 2.01531 2.04520 2.18578 2.23593 Beta virt. eigenvalues -- 2.34987 2.37575 2.45868 2.47205 2.63734 Beta virt. eigenvalues -- 2.67109 2.67900 2.69411 2.76352 2.77095 Beta virt. eigenvalues -- 2.77860 2.80265 2.86947 2.89816 2.89933 Beta virt. eigenvalues -- 2.91303 2.96565 3.02344 3.04851 3.07198 Beta virt. eigenvalues -- 3.12339 3.12907 3.16682 3.18688 3.20954 Beta virt. eigenvalues -- 3.22283 3.27819 3.28923 3.30433 3.31587 Beta virt. eigenvalues -- 3.32641 3.37265 3.38187 3.43652 3.45404 Beta virt. eigenvalues -- 3.50481 3.57242 3.58174 3.58912 3.59462 Beta virt. eigenvalues -- 3.61160 3.61821 3.64322 3.71372 3.74761 Beta virt. eigenvalues -- 3.74861 3.78473 3.79255 3.84907 3.88303 Beta virt. eigenvalues -- 3.91743 3.93325 3.93784 3.96040 3.98433 Beta virt. eigenvalues -- 4.43926 4.49404 4.59135 4.75438 4.83004 Beta virt. eigenvalues -- 5.26763 23.64909 24.05686 24.06948 24.10623 Beta virt. eigenvalues -- 24.11144 24.19645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985233 0.473679 0.095443 -0.147810 0.029681 0.468123 2 C 0.473679 4.917506 0.473679 0.046190 -0.156581 0.046190 3 C 0.095443 0.473679 4.985233 0.468123 0.029681 -0.147810 4 C -0.147810 0.046190 0.468123 4.858235 0.540480 -0.008473 5 C 0.029681 -0.156581 0.029681 0.540480 4.854411 0.540480 6 C 0.468123 0.046190 -0.147810 -0.008473 0.540480 4.858235 7 H -0.020767 0.004673 -0.003192 0.012786 -0.024626 0.372662 8 H 0.005537 0.002194 0.005537 -0.019167 0.369600 -0.019167 9 H -0.003192 0.004673 -0.020767 0.372662 -0.024626 0.012786 10 H 0.006177 -0.022103 0.378805 -0.036764 0.007190 -0.002263 11 H 0.378805 -0.022103 0.006177 -0.002263 0.007190 -0.036764 7 8 9 10 11 1 C -0.020767 0.005537 -0.003192 0.006177 0.378805 2 C 0.004673 0.002194 0.004673 -0.022103 -0.022103 3 C -0.003192 0.005537 -0.020767 0.378805 0.006177 4 C 0.012786 -0.019167 0.372662 -0.036764 -0.002263 5 C -0.024626 0.369600 -0.024626 0.007190 0.007190 6 C 0.372662 -0.019167 0.012786 -0.002263 -0.036764 7 H 0.538215 -0.004146 -0.000305 0.000080 -0.003890 8 H -0.004146 0.538524 -0.004146 -0.000258 -0.000258 9 H -0.000305 -0.004146 0.538215 -0.003890 0.000080 10 H 0.000080 -0.000258 -0.003890 0.539119 -0.000054 11 H -0.003890 -0.000258 0.000080 -0.000054 0.539119 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006682 -0.050642 0.036604 -0.007685 0.035789 -0.005665 2 C -0.050642 1.054935 -0.050642 -0.009601 -0.053546 -0.009601 3 C 0.036604 -0.050642 0.006682 -0.005665 0.035789 -0.007685 4 C -0.007685 -0.009601 -0.005665 0.083100 -0.012727 0.007152 5 C 0.035789 -0.053546 0.035789 -0.012727 -0.033889 -0.012727 6 C -0.005665 -0.009601 -0.007685 0.007152 -0.012727 0.083100 7 H -0.004219 0.007379 -0.001918 0.001145 -0.006410 0.001331 8 H 0.000088 -0.003583 0.000088 -0.004715 0.011545 -0.004715 9 H -0.001918 0.007379 -0.004219 0.001331 -0.006410 0.001145 10 H -0.007127 0.000466 0.012150 -0.011883 -0.003347 0.000003 11 H 0.012150 0.000466 -0.007127 0.000003 -0.003347 -0.011883 7 8 9 10 11 1 C -0.004219 0.000088 -0.001918 -0.007127 0.012150 2 C 0.007379 -0.003583 0.007379 0.000466 0.000466 3 C -0.001918 0.000088 -0.004219 0.012150 -0.007127 4 C 0.001145 -0.004715 0.001331 -0.011883 0.000003 5 C -0.006410 0.011545 -0.006410 -0.003347 -0.003347 6 C 0.001331 -0.004715 0.001145 0.000003 -0.011883 7 H 0.007593 -0.000929 0.000074 0.000021 0.001511 8 H -0.000929 0.007438 -0.000929 -0.000031 -0.000031 9 H 0.000074 -0.000929 0.007593 0.001511 0.000021 10 H 0.000021 -0.000031 0.001511 0.024054 0.000117 11 H 0.001511 -0.000031 0.000021 0.000117 0.024054 Mulliken charges and spin densities: 1 2 1 C -0.270909 0.014055 2 C 0.232001 0.893011 3 C -0.270909 0.014055 4 C -0.083997 0.040455 5 C -0.172878 -0.049281 6 C -0.083997 0.040455 7 H 0.128509 0.005578 8 H 0.125750 0.004224 9 H 0.128509 0.005578 10 H 0.133961 0.015934 11 H 0.133961 0.015934 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.136948 0.029989 2 C 0.232001 0.893011 3 C -0.136948 0.029989 4 C 0.044512 0.046033 5 C -0.047128 -0.045056 6 C 0.044512 0.046033 APT charges: 1 1 C -0.066157 2 C -0.058668 3 C -0.066157 4 C -0.004554 5 C -0.083461 6 C -0.004554 7 H 0.044142 8 H 0.051011 9 H 0.044142 10 H 0.072128 11 H 0.072128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005971 2 C -0.058668 3 C 0.005971 4 C 0.039588 5 C -0.032450 6 C 0.039588 Electronic spatial extent (au): = 432.6297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8294 Tot= 0.8294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4973 YY= -29.9311 ZZ= -33.8832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0601 YY= 4.5061 ZZ= 0.5540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -10.4467 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5812 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6674 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.1872 YYYY= -266.7028 ZZZZ= -269.0172 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.2719 XXZZ= -58.8719 YYZZ= -83.1288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.952394928453D+02 E-N=-9.273054159221D+02 KE= 2.306278768164D+02 Symmetry A1 KE= 1.459681068239D+02 Symmetry A2 KE= 2.193565208792D+00 Symmetry B1 KE= 4.088537225226D+00 Symmetry B2 KE= 7.837766755845D+01 Exact polarizability: 41.253 0.000 77.298 0.000 0.000 73.473 Approx polarizability: 53.729 0.000 102.688 0.000 0.000 98.080 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01322 14.86333 5.30360 4.95787 2 C(13) 0.43967 494.27424 176.36934 164.87214 3 C(13) 0.01322 14.86333 5.30360 4.95787 4 C(13) 0.04501 50.60440 18.05691 16.87981 5 C(13) -0.00799 -8.98187 -3.20495 -2.99603 6 C(13) 0.04501 50.60440 18.05691 16.87981 7 H(1) 0.00269 12.01765 4.28820 4.00866 8 H(1) 0.00122 5.45135 1.94518 1.81837 9 H(1) 0.00269 12.01765 4.28820 4.00866 10 H(1) 0.01131 50.55091 18.03782 16.86197 11 H(1) 0.01131 50.55091 18.03782 16.86197 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.101479 0.056935 0.044544 2 Atom -0.396797 -0.567069 0.963866 3 Atom -0.101479 0.056935 0.044544 4 Atom -0.012415 -0.039986 0.052401 5 Atom -0.051969 0.018835 0.033134 6 Atom -0.012415 -0.039986 0.052401 7 Atom -0.005472 0.003321 0.002151 8 Atom -0.002784 0.001280 0.001504 9 Atom -0.005472 0.003321 0.002151 10 Atom -0.012470 0.022442 -0.009972 11 Atom -0.012470 0.022442 -0.009972 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.061194 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.061194 4 Atom 0.000000 0.000000 0.006250 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.006250 7 Atom 0.000000 0.000000 -0.007221 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.007221 10 Atom 0.000000 0.000000 0.006870 11 Atom 0.000000 0.000000 -0.006870 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1015 -13.617 -4.859 -4.542 1.0000 0.0000 0.0000 1 C(13) Bbb -0.0108 -1.445 -0.516 -0.482 0.0000 0.6705 0.7419 Bcc 0.1122 15.062 5.375 5.024 0.0000 0.7419 -0.6705 Baa -0.5671 -76.095 -27.153 -25.383 0.0000 1.0000 0.0000 2 C(13) Bbb -0.3968 -53.246 -19.000 -17.761 1.0000 0.0000 0.0000 Bcc 0.9639 129.342 46.152 43.144 0.0000 0.0000 1.0000 Baa -0.1015 -13.617 -4.859 -4.542 1.0000 0.0000 0.0000 3 C(13) Bbb -0.0108 -1.445 -0.516 -0.482 0.0000 -0.6705 0.7419 Bcc 0.1122 15.062 5.375 5.024 0.0000 0.7419 0.6705 Baa -0.0404 -5.422 -1.935 -1.809 0.0000 0.9977 -0.0672 4 C(13) Bbb -0.0124 -1.666 -0.594 -0.556 1.0000 0.0000 0.0000 Bcc 0.0528 7.088 2.529 2.364 0.0000 0.0672 0.9977 Baa -0.0520 -6.974 -2.488 -2.326 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0188 2.527 0.902 0.843 0.0000 1.0000 0.0000 Bcc 0.0331 4.446 1.587 1.483 0.0000 0.0000 1.0000 Baa -0.0404 -5.422 -1.935 -1.809 0.0000 0.9977 0.0672 6 C(13) Bbb -0.0124 -1.666 -0.594 -0.556 1.0000 0.0000 0.0000 Bcc 0.0528 7.088 2.529 2.364 0.0000 -0.0672 0.9977 Baa -0.0055 -2.920 -1.042 -0.974 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0045 -2.406 -0.858 -0.802 0.0000 0.6780 0.7351 Bcc 0.0100 5.325 1.900 1.776 0.0000 0.7351 -0.6780 Baa -0.0028 -1.485 -0.530 -0.495 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0013 0.683 0.244 0.228 0.0000 1.0000 0.0000 Bcc 0.0015 0.802 0.286 0.268 0.0000 0.0000 1.0000 Baa -0.0055 -2.920 -1.042 -0.974 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0045 -2.406 -0.858 -0.802 0.0000 -0.6780 0.7351 Bcc 0.0100 5.325 1.900 1.776 0.0000 0.7351 0.6780 Baa -0.0125 -6.653 -2.374 -2.219 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0114 -6.066 -2.164 -2.023 0.0000 -0.1991 0.9800 Bcc 0.0238 12.719 4.538 4.243 0.0000 0.9800 0.1991 Baa -0.0125 -6.653 -2.374 -2.219 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0114 -6.066 -2.164 -2.023 0.0000 0.1991 0.9800 Bcc 0.0238 12.719 4.538 4.243 0.0000 0.9800 -0.1991 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.9305 0.0005 0.0006 0.0006 30.4002 36.1289 Low frequencies --- 404.0662 430.6996 603.9426 Diagonal vibrational polarizability: 6.2777878 0.2502239 0.4355235 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 A2 B1 B2 Frequencies -- 404.0656 430.6993 603.9425 Red. masses -- 2.7950 3.5368 6.3933 Frc consts -- 0.2689 0.3866 1.3739 IR Inten -- 0.0000 5.9259 0.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.00 -0.12 0.00 0.00 0.00 0.23 0.23 2 6 0.00 0.00 0.00 0.33 0.00 0.00 0.00 0.15 0.00 3 6 -0.20 0.00 0.00 -0.12 0.00 0.00 0.00 0.23 -0.23 4 6 0.20 0.00 0.00 -0.13 0.00 0.00 0.00 -0.24 -0.23 5 6 0.00 0.00 0.00 0.25 0.00 0.00 0.00 -0.16 0.00 6 6 -0.20 0.00 0.00 -0.13 0.00 0.00 0.00 -0.24 0.23 7 1 -0.45 0.00 0.00 -0.36 0.00 0.00 0.00 -0.33 0.08 8 1 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.23 0.00 9 1 0.45 0.00 0.00 -0.36 0.00 0.00 0.00 -0.33 -0.08 10 1 -0.46 0.00 0.00 -0.37 0.00 0.00 0.00 0.34 -0.06 11 1 0.46 0.00 0.00 -0.37 0.00 0.00 0.00 0.34 0.06 4 5 6 A1 B1 B1 Frequencies -- 619.0781 683.5309 731.4409 Red. masses -- 6.8686 2.3046 1.3970 Frc consts -- 1.5510 0.6344 0.4404 IR Inten -- 1.0001 29.1225 73.9746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.23 0.01 -0.10 0.00 0.00 0.09 0.00 0.00 2 6 0.00 0.00 0.44 0.14 0.00 0.00 -0.10 0.00 0.00 3 6 0.00 0.23 0.01 -0.10 0.00 0.00 0.09 0.00 0.00 4 6 0.00 0.23 -0.03 0.17 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.36 -0.14 0.00 0.00 0.09 0.00 0.00 6 6 0.00 -0.23 -0.03 0.17 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.06 0.26 0.03 0.00 0.00 -0.55 0.00 0.00 8 1 0.00 0.00 -0.36 -0.57 0.00 0.00 -0.44 0.00 0.00 9 1 0.00 0.06 0.26 0.03 0.00 0.00 -0.55 0.00 0.00 10 1 0.00 0.04 -0.31 -0.53 0.00 0.00 -0.29 0.00 0.00 11 1 0.00 -0.04 -0.31 -0.53 0.00 0.00 -0.29 0.00 0.00 7 8 9 A2 B1 A2 Frequencies -- 839.6438 910.8513 984.8520 Red. masses -- 1.2478 1.3279 1.3903 Frc consts -- 0.5183 0.6491 0.7945 IR Inten -- 0.0000 0.5282 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.08 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 4 6 0.06 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 5 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 7 1 0.44 0.00 0.00 0.17 0.00 0.00 0.54 0.00 0.00 8 1 0.00 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 9 1 -0.44 0.00 0.00 0.17 0.00 0.00 -0.54 0.00 0.00 10 1 -0.54 0.00 0.00 -0.53 0.00 0.00 0.43 0.00 0.00 11 1 0.54 0.00 0.00 -0.53 0.00 0.00 -0.43 0.00 0.00 10 11 12 A1 B1 A1 Frequencies -- 992.8226 1010.8714 1037.8996 Red. masses -- 6.7630 1.3169 4.5542 Frc consts -- 3.9277 0.7929 2.8905 IR Inten -- 0.6115 0.0970 0.5517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 -0.16 -0.03 0.00 0.00 0.00 -0.14 -0.14 2 6 0.00 0.00 0.36 -0.01 0.00 0.00 0.00 0.00 -0.16 3 6 0.00 0.17 -0.16 -0.03 0.00 0.00 0.00 0.14 -0.14 4 6 0.00 -0.25 -0.16 0.09 0.00 0.00 0.00 0.24 0.10 5 6 0.00 0.00 0.33 -0.11 0.00 0.00 0.00 0.00 0.29 6 6 0.00 0.25 -0.16 0.09 0.00 0.00 0.00 -0.24 0.10 7 1 0.00 0.17 -0.29 -0.50 0.00 0.00 0.00 -0.37 -0.08 8 1 0.00 0.00 0.33 0.63 0.00 0.00 0.00 0.00 0.32 9 1 0.00 -0.17 -0.29 -0.50 0.00 0.00 0.00 0.37 -0.08 10 1 0.00 0.13 -0.23 0.19 0.00 0.00 0.00 0.02 -0.38 11 1 0.00 -0.13 -0.23 0.19 0.00 0.00 0.00 -0.02 -0.38 13 14 15 A1 B2 B2 Frequencies -- 1063.8508 1085.4682 1175.6951 Red. masses -- 1.8878 1.5477 1.1689 Frc consts -- 1.2588 1.0744 0.9519 IR Inten -- 8.5469 4.0934 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.01 0.00 0.04 0.11 0.00 -0.02 0.00 2 6 0.00 0.00 0.13 0.00 -0.02 0.00 0.00 0.03 0.00 3 6 0.00 -0.16 0.01 0.00 0.04 -0.11 0.00 -0.02 0.00 4 6 0.00 0.05 -0.03 0.00 0.05 0.08 0.00 -0.04 0.04 5 6 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.09 0.00 6 6 0.00 -0.05 -0.03 0.00 0.05 -0.08 0.00 -0.04 -0.04 7 1 0.00 -0.23 -0.35 0.00 -0.09 -0.33 0.00 -0.23 -0.36 8 1 0.00 0.00 0.03 0.00 -0.44 0.00 0.00 0.76 0.00 9 1 0.00 0.23 -0.35 0.00 -0.09 0.33 0.00 -0.23 0.36 10 1 0.00 -0.39 -0.36 0.00 -0.17 -0.48 0.00 -0.09 -0.10 11 1 0.00 0.39 -0.36 0.00 -0.17 0.48 0.00 -0.09 0.10 16 17 18 A1 B2 B2 Frequencies -- 1181.6330 1313.5578 1325.0458 Red. masses -- 1.1341 1.8000 2.4456 Frc consts -- 0.9330 1.8299 2.5299 IR Inten -- 0.0321 0.0936 0.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 0.00 0.05 -0.14 0.00 -0.07 0.06 2 6 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.23 0.00 3 6 0.00 -0.02 -0.04 0.00 0.05 0.14 0.00 -0.07 -0.06 4 6 0.00 -0.04 0.05 0.00 0.01 -0.08 0.00 -0.11 0.12 5 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 6 6 0.00 0.04 0.05 0.00 0.01 0.08 0.00 -0.11 -0.12 7 1 0.00 0.27 0.45 0.00 0.06 0.17 0.00 0.26 0.52 8 1 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.03 0.00 9 1 0.00 -0.27 0.45 0.00 0.06 -0.17 0.00 0.26 -0.52 10 1 0.00 -0.23 -0.41 0.00 -0.35 -0.53 0.00 -0.17 -0.25 11 1 0.00 0.23 -0.41 0.00 -0.35 0.53 0.00 -0.17 0.25 19 20 21 B2 A1 A1 Frequencies -- 1479.4276 1495.5610 1614.4807 Red. masses -- 2.1525 2.1908 5.2556 Frc consts -- 2.7758 2.8871 8.0712 IR Inten -- 5.5997 8.5943 1.1493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.05 0.00 -0.13 0.13 0.00 0.05 -0.24 2 6 0.00 0.16 0.00 0.00 0.00 -0.12 0.00 0.00 0.11 3 6 0.00 -0.07 0.05 0.00 0.13 0.13 0.00 -0.05 -0.24 4 6 0.00 -0.03 -0.12 0.00 -0.10 0.05 0.00 -0.11 0.31 5 6 0.00 0.18 0.00 0.00 0.00 -0.07 0.00 0.00 -0.18 6 6 0.00 -0.03 0.12 0.00 0.10 0.05 0.00 0.11 0.31 7 1 0.00 -0.28 -0.27 0.00 -0.15 -0.41 0.00 -0.30 -0.39 8 1 0.00 -0.74 0.00 0.00 0.00 -0.09 0.00 0.00 -0.21 9 1 0.00 -0.28 0.27 0.00 0.15 -0.41 0.00 0.30 -0.39 10 1 0.00 -0.15 -0.05 0.00 -0.20 -0.45 0.00 0.18 0.12 11 1 0.00 -0.15 0.05 0.00 0.20 -0.45 0.00 -0.18 0.12 22 23 24 B2 A1 B2 Frequencies -- 1668.4567 3178.8860 3185.1201 Red. masses -- 6.7177 1.0856 1.0873 Frc consts -- 11.0180 6.4635 6.4993 IR Inten -- 1.9758 0.1050 2.1763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 -0.11 0.00 0.02 0.01 0.00 0.03 0.02 2 6 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.23 0.11 0.00 -0.02 0.01 0.00 0.03 -0.02 4 6 0.00 -0.21 0.09 0.00 0.04 0.02 0.00 -0.04 -0.02 5 6 0.00 0.38 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 6 6 0.00 -0.21 -0.09 0.00 -0.04 0.02 0.00 -0.04 0.02 7 1 0.00 -0.04 0.25 0.00 0.48 -0.28 0.00 0.49 -0.28 8 1 0.00 -0.44 0.00 0.00 0.00 0.48 0.00 0.00 0.00 9 1 0.00 -0.04 -0.25 0.00 -0.48 -0.28 0.00 0.49 0.28 10 1 0.00 0.01 -0.29 0.00 0.23 -0.13 0.00 -0.36 0.21 11 1 0.00 0.01 0.29 0.00 -0.23 -0.13 0.00 -0.36 -0.21 25 26 27 A1 B2 A1 Frequencies -- 3195.5628 3198.6599 3206.4182 Red. masses -- 1.0919 1.0943 1.0987 Frc consts -- 6.5693 6.5964 6.6552 IR Inten -- 1.8794 6.7560 4.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.04 0.03 0.00 0.02 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 -0.02 0.02 4 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.04 -0.02 5 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 0.04 -0.02 7 1 0.00 -0.02 0.02 0.00 -0.36 0.21 0.00 -0.37 0.22 8 1 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 0.00 0.66 9 1 0.00 0.02 0.02 0.00 -0.36 -0.21 0.00 0.37 0.22 10 1 0.00 0.50 -0.29 0.00 -0.49 0.29 0.00 0.26 -0.16 11 1 0.00 -0.50 -0.29 0.00 -0.49 -0.29 0.00 -0.26 -0.16 ------------------- - 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 Molecular mass: 77.03913 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 284.98525 318.62065 603.60590 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.30392 0.27184 0.14349 Rotational constants (GHZ): 6.33275 5.66423 2.98993 Zero-point vibrational energy 230984.1 (Joules/Mol) 55.20652 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 581.36 619.68 868.94 890.71 983.45 (Kelvin) 1052.38 1208.06 1310.51 1416.98 1428.45 1454.42 1493.30 1530.64 1561.74 1691.56 1700.10 1889.91 1906.44 2128.56 2151.78 2322.87 2400.53 4573.70 4582.67 4597.70 4602.15 4613.31 Zero-point correction= 0.087977 (Hartree/Particle) Thermal correction to Energy= 0.092315 Thermal correction to Enthalpy= 0.093259 Thermal correction to Gibbs Free Energy= 0.060616 Sum of electronic and zero-point Energies= -231.432518 Sum of electronic and thermal Energies= -231.428180 Sum of electronic and thermal Enthalpies= -231.427236 Sum of electronic and thermal Free Energies= -231.459880 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.929 16.597 68.705 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.940 Rotational 0.889 2.981 24.131 Vibrational 56.151 10.636 4.256 Vibration 1 0.769 1.461 0.948 Vibration 2 0.792 1.403 0.856 Vibration 3 0.962 1.023 0.443 Vibration 4 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.131454D-27 -27.881226 -64.198896 Total V=0 0.384932D+13 12.585384 28.978919 Vib (Bot) 0.590174D-40 -40.229020 -92.630742 Vib (Bot) 1 0.439791D+00 -0.356754 -0.821456 Vib (Bot) 2 0.404328D+00 -0.393266 -0.905529 Vib (Bot) 3 0.246239D+00 -0.608644 -1.401454 Vib (Bot) 4 0.236453D+00 -0.626255 -1.442005 Vib (V=0) 0.172819D+01 0.237591 0.547073 Vib (V=0) 1 0.116589D+01 0.066659 0.153489 Vib (V=0) 2 0.114302D+01 0.058056 0.133678 Vib (V=0) 3 0.105734D+01 0.024217 0.055761 Vib (V=0) 4 0.105309D+01 0.022466 0.051730 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.265780D+08 7.424522 17.095594 Rotational 0.419026D+05 4.622241 10.643104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001503 0.000000000 0.000322439 2 6 0.000157641 0.000000000 -0.000091014 3 6 -0.000278489 0.000000000 -0.000162522 4 6 0.000122987 0.000000000 -0.000137949 5 6 -0.000259536 0.000000000 0.000149843 6 6 0.000180960 0.000000000 -0.000037536 7 1 0.000002724 0.000000000 -0.000015034 8 1 0.000049231 0.000000000 -0.000028423 9 1 0.000014382 0.000000000 0.000005158 10 1 0.000039730 0.000000000 0.000058889 11 1 -0.000031135 0.000000000 -0.000063851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322439 RMS 0.000111869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179819 RMS 0.000055617 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 --- 0.01779 0.01790 0.02007 0.02462 0.02684 Eigenvalues --- 0.02880 0.03253 0.03429 0.10591 0.10826 Eigenvalues --- 0.11239 0.12210 0.12253 0.18164 0.19176 Eigenvalues --- 0.19847 0.26597 0.35669 0.35815 0.35928 Eigenvalues --- 0.36051 0.36176 0.42324 0.42710 0.47457 Eigenvalues --- 0.49148 0.53117 Angle between quadratic step and forces= 31.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013900 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59103 -0.00018 0.00000 -0.00041 -0.00041 2.59061 R2 2.63699 0.00006 0.00000 0.00022 0.00022 2.63721 R3 2.04635 0.00006 0.00000 0.00017 0.00017 2.04652 R4 2.59103 -0.00018 0.00000 -0.00041 -0.00041 2.59061 R5 2.63699 0.00006 0.00000 0.00022 0.00022 2.63721 R6 2.04635 0.00006 0.00000 0.00017 0.00017 2.04652 R7 2.62702 -0.00015 0.00000 -0.00031 -0.00031 2.62671 R8 2.04730 0.00002 0.00000 0.00002 0.00002 2.04732 R9 2.62702 -0.00015 0.00000 -0.00031 -0.00031 2.62671 R10 2.04544 0.00006 0.00000 0.00019 0.00019 2.04563 R11 2.04730 0.00002 0.00000 0.00002 0.00002 2.04732 A1 2.03864 0.00002 0.00000 0.00006 0.00006 2.03870 A2 2.13054 0.00003 0.00000 0.00038 0.00038 2.13092 A3 2.11401 -0.00005 0.00000 -0.00044 -0.00044 2.11357 A4 2.18976 0.00001 0.00000 0.00008 0.00008 2.18984 A5 2.03864 0.00002 0.00000 0.00006 0.00006 2.03870 A6 2.13054 0.00003 0.00000 0.00038 0.00038 2.13092 A7 2.11401 -0.00005 0.00000 -0.00044 -0.00044 2.11357 A8 2.09732 -0.00005 0.00000 -0.00026 -0.00026 2.09705 A9 2.08990 0.00003 0.00000 0.00011 0.00011 2.09001 A10 2.09596 0.00002 0.00000 0.00015 0.00015 2.09612 A11 2.10470 0.00005 0.00000 0.00033 0.00033 2.10502 A12 2.08924 -0.00003 0.00000 -0.00016 -0.00016 2.08908 A13 2.08924 -0.00003 0.00000 -0.00016 -0.00016 2.08908 A14 2.09732 -0.00005 0.00000 -0.00026 -0.00026 2.09705 A15 2.08990 0.00003 0.00000 0.00011 0.00011 2.09001 A16 2.09596 0.00002 0.00000 0.00015 0.00015 2.09612 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.171503D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3711 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3954 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0829 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3711 -DE/DX = -0.0002 ! ! R5 R(3,4) 1.3954 -DE/DX = 0.0001 ! ! R6 R(3,10) 1.0829 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3902 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0834 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3902 -DE/DX = -0.0001 ! ! R10 R(5,8) 1.0824 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8055 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0707 -DE/DX = 0.0 ! ! A3 A(6,1,11) 121.1238 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 125.4638 -DE/DX = 0.0 ! ! A5 A(2,3,4) 116.8055 -DE/DX = 0.0 ! ! A6 A(2,3,10) 122.0707 -DE/DX = 0.0 ! ! A7 A(4,3,10) 121.1238 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 120.1675 -DE/DX = 0.0 ! ! A9 A(3,4,9) 119.7427 -DE/DX = 0.0 ! ! A10 A(5,4,9) 120.0898 -DE/DX = 0.0 ! ! A11 A(4,5,6) 120.5902 -DE/DX = 0.0001 ! ! A12 A(4,5,8) 119.7049 -DE/DX = 0.0 ! ! A13 A(6,5,8) 119.7049 -DE/DX = 0.0 ! ! A14 A(1,6,5) 120.1675 -DE/DX = 0.0 ! ! A15 A(1,6,7) 119.7427 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D5 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-14\Freq\UM062X\6-311+G(2d,p)\C6H5(2)\ZDANOVSKAIA\31 -May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6- 311+G(2d,p) Freq\\Benzene Radical\\0,2\C,-0.056441346,-0.0000000013,-0 .0322630597\C,0.008909753,-0.0000000013,1.3372902037\C,1.1623021215,0. 0000000008,2.0786625473\C,2.3651131629,0.000000003,1.3712099759\C,2.35 79532959,0.0000000031,-0.0189307181\C,1.1576360735,0.000000001,-0.7202 016918\H,1.16151823,0.0000000011,-1.8035803957\H,3.2953372042,0.000000 0048,-0.5601295699\H,3.3052877206,0.0000000047,1.9095372817\H,1.149805 3313,0.0000000007,3.1614701869\H,-1.0004286644,-0.0000000029,-0.562844 3418\\Version=EM64L-G09RevD.01\State=2-A1\HF=-231.5204956\S2=0.761837\ S2-1=0.\S2A=0.750065\RMSD=3.461e-09\RMSF=1.119e-04\ZeroPoint=0.0879772 \Thermal=0.0923153\Dipole=0.2825798,0.,-0.1631475\DipoleDeriv=-0.02833 55,0.,0.0842005,0.,-0.0976849,0.,0.0726483,0.,-0.0724507,-0.0633941,0. ,0.0388852,0.,-0.0941176,0.,0.038885,0.,-0.0184932,-0.1293393,0.,0.014 3335,0.,-0.097685,0.,0.0258859,0.,0.0285532,0.0761334,0.,0.0017636,0., -0.1481417,0.,0.0005321,0.,0.0583466,-0.0081962,0.,-0.0804301,0.,-0.14 1118,0.,-0.0804301,0.,-0.1010689,0.0617991,0.,-0.0077437,0.,-0.1481417 ,0.,-0.0065124,0.,0.0726809,0.0621828,0.,0.0108669,0.,0.1355988,0.,-0. 0034747,0.,-0.0653547,-0.0294193,0.,0.0560991,0.,0.1470927,0.,0.056099 1,0.,0.0353584,-0.0366712,0.,-0.0605481,0.,0.1355989,0.,-0.0462065,0., 0.0334994,0.0892654,0.,-0.0059131,0.,0.1542993,0.,-0.0034258,0.,-0.027 1808,0.0059747,0.,-0.0515138,0.,0.1542993,0.,-0.054001,0.,0.05611\Pola r=74.4296908,0.,41.2533974,1.6562778,0.,76.3421963\PG=C02V [C2(H1C1C1) ,SGV(C4H4)]\NImag=0\\0.69345466,0.,0.12808616,0.06583539,0.,0.67800530 ,-0.10633011,0.,0.00120173,0.43823955,0.,-0.05413839,0.,0.,0.07705494, -0.03702906,0.,-0.35705075,0.13968517,0.,0.59953407,0.03905364,0.,-0.0 7760508,-0.27885691,0.,-0.09840666,0.62485253,0.,0.00535350,0.,0.,-0.0 5413839,0.,0.,0.12808616,-0.03669263,0.,-0.02693618,-0.13663746,0.,-0. 18452395,0.02622793,0.,0.74660744,-0.01648241,0.,0.03352671,-0.0713394 9,0.,-0.03996900,-0.27015770,0.,0.13179149,0.71555091,0.,-0.00441298,0 .,0.,0.01370996,0.,0.,-0.06273910,0.,0.,0.13460781,0.03650362,0.,-0.06 073215,0.02753959,0.,0.07418199,0.04524797,0.,-0.17675450,0.04099768,0 .,0.68247073,-0.05950435,0.,0.03187193,-0.02440009,0.,-0.03512150,0.03 659877,0.,0.02866606,-0.13222048,0.,0.03373175,0.73183753,0.,0.0075097 8,0.,0.,-0.00758629,0.,0.,0.00750978,0.,0.,-0.06466119,0.,0.,0.1376957 1,-0.02681911,0.,0.07155039,-0.03512149,0.,-0.06495490,0.08735710,0.,- 0.02455273,-0.04046872,0.,-0.33969326,-0.03264840,0.,0.69413842,-0.276 76563,0.,0.04143287,0.04318371,0.,0.09365959,-0.07999373,0.,-0.0001646 6,0.03905969,0.,-0.08737787,-0.28490788,0.,-0.05442236,0.65523574,0.,- 0.06273910,0.,0.,0.01370996,0.,0.,-0.00441298,0.,0.,0.00551079,0.,0.,- 0.06466119,0.,0.,0.13460781,0.12797640,0.,-0.17014657,0.02615101,0.,-0 .04034121,-0.00314157,0.,0.00277917,-0.03042279,0.,-0.02895256,-0.1286 2282,0.,-0.18700587,0.00617470,0.,0.74278590,0.00289732,0.,0.02776353, -0.00375580,0.,0.00454691,-0.00120323,0.,-0.00084438,-0.00417501,0.,-0 .00244516,0.00547379,0.,-0.02777045,-0.05934384,0.,0.00131018,0.057832 69,0.,0.00431201,0.,0.,0.00711732,0.,0.,-0.00091038,0.,0.,0.00690672,0 .,0.,0.00359420,0.,0.,-0.03784561,0.,0.,0.02557295,-0.00224222,0.,-0.0 1056215,0.00326134,0.,-0.00062863,-0.00019274,0.,0.00109499,-0.0031319 5,0.,0.00036807,0.00290983,0.,-0.01056560,0.00018032,0.,-0.33861281,-0 .00090129,0.,0.35832737,-0.00321138,0.,-0.00346732,0.00019296,0.,-0.00 134864,0.00196935,0.,-0.00054310,0.00412921,0.,-0.00199838,-0.27004893 ,0.,0.12126924,-0.01813201,0.,0.01578783,0.00085027,0.,-0.00023064,0.2 8454238,0.,0.00671106,0.,0.,-0.00119419,0.,0.,0.00671107,0.,0.,0.00344 650,0.,0.,-0.03692523,0.,0.,0.00344650,0.,0.,-0.00398410,0.,0.,0.02595 293,-0.00353419,0.,-0.00034606,-0.00134864,0.,-0.00136431,-0.00047622, 0.,-0.00552679,0.02864035,0.,-0.01017067,0.12126924,0.,-0.13001927,-0. 01485091,0.,0.01209056,0.00055317,0.,0.00063761,-0.13041941,0.,0.13394 702,0.00096952,0.,0.00106170,-0.00479150,0.,0.00266338,-0.01824833,0., -0.01445067,-0.26944098,0.,-0.12111932,0.00420922,0.,0.00217972,0.0016 4726,0.,0.00022954,0.00015058,0.,0.00022436,0.00055112,0.,-0.00040335, 0.28398424,0.,-0.00091038,0.,0.,0.00711732,0.,0.,0.00431201,0.,0.,-0.0 3784561,0.,0.,0.00359420,0.,0.,0.00690672,0.,0.,0.00020249,0.,0.,-0.00 398410,0.,0.,0.02557295,0.00041006,0.,-0.00107777,0.00394895,0.,0.0004 0707,0.01555508,0.,0.01058351,-0.11998946,0.,-0.12851568,-0.02850055,0 .,-0.00930103,0.00091633,0.,-0.00545420,-0.00146108,0.,-0.00056344,0.0 0038045,0.,0.00093677,0.12966736,0.,0.13217582,-0.00408654,0.,-0.00381 914,0.00408508,0.,-0.02547134,-0.05545000,0.,0.00092475,0.00509524,0., 0.02821689,-0.00423676,0.,0.00250760,-0.00176880,0.,0.00030338,0.00008 937,0.,0.00001695,0.00007921,0.,0.00133698,0.00103377,0.,-0.00088031,0 .05498708,0.,0.00590728,0.,0.,-0.00082611,0.,0.,-0.03567894,0.,0.,0.00 549142,0.,0.,0.00696510,0.,0.,-0.00001432,0.,0.,-0.00092255,0.,0.,-0.0 0009023,0.,0.,-0.00404305,0.,0.,0.02342459,-0.00146554,0.,0.00022522,- 0.00302846,0.,-0.01278592,0.00606513,0.,-0.33747403,-0.00228796,0.,-0. 01101435,0.00310783,0.,0.00091990,-0.00030702,0.,0.00056220,0.00004225 ,0.,-0.00008214,-0.00018886,0.,-0.00059312,0.00001938,0.,0.00073682,-0 .00211275,0.,0.35983364,-0.26999473,0.,-0.11780233,0.00377261,0.,-0.00 320886,0.00143561,0.,0.00172267,-0.00001897,0.,0.00070324,-0.00280082, 0.,0.00393688,-0.01821451,0.,-0.01574585,0.00118385,0.,0.00010603,-0.0 0092219,0.,-0.00076702,-0.00006489,0.,-0.00004682,0.00017234,0.,0.0001 5600,0.28545170,0.,-0.03567894,0.,0.,-0.00082611,0.,0.,0.00590728,0.,0 .,-0.00001432,0.,0.,0.00696510,0.,0.,0.00549142,0.,0.,-0.00404305,0.,0 .,-0.00009023,0.,0.,-0.00092255,0.,0.,-0.00021319,0.,0.,0.02342459,-0. 12294271,0.,-0.12292930,-0.02565174,0.,-0.01247345,-0.00063092,0.,-0.0 0529693,0.00131364,0.,-0.00118762,0.00333664,0.,-0.00051604,0.01475900 ,0.,0.01229540,-0.00079366,0.,0.00058674,0.00075882,0.,0.00040828,-0.0 0007212,0.,0.00007213,-0.00102300,0.,-0.00032822,0.13094605,0.,0.12936 902\\-0.00000150,0.,-0.00032244,-0.00015764,0.,0.00009101,0.00027849,0 .,0.00016252,-0.00012299,0.,0.00013795,0.00025954,0.,-0.00014984,-0.00 018096,0.,0.00003754,-0.00000272,0.,0.00001503,-0.00004923,0.,0.000028 42,-0.00001438,0.,-0.00000516,-0.00003973,0.,-0.00005889,0.00003113,0. ,0.00006385\\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 14 minutes 12.5 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:49:30 2017.