Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124554/Gau-5991.inp" -scrdir="/scratch/webmo-13362/124554/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5992. 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 23-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; --------------------- Chlorobenzene 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 4 B7 5 A6 6 D5 0 H 3 B8 4 A7 5 D6 0 Cl 2 B9 1 A8 6 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.34318 B2 1.34318 B3 1.34254 B4 1.3422 B5 1.34254 B6 1.10396 B7 1.10396 B8 1.10404 B9 1.727 B10 1.10404 A1 120.11053 A2 119.87315 A3 120.08671 A4 119.87315 A5 119.99413 A6 119.91916 A7 119.27731 A8 119.94473 A9 120.84954 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) 1.3432 estimate D2E/DX2 ! ! R2 R(1,6) 1.3425 estimate D2E/DX2 ! ! R3 R(1,11) 1.104 estimate D2E/DX2 ! ! R4 R(2,3) 1.3432 estimate D2E/DX2 ! ! R5 R(2,10) 1.727 estimate D2E/DX2 ! ! R6 R(3,4) 1.3425 estimate D2E/DX2 ! ! R7 R(3,9) 1.104 estimate D2E/DX2 ! ! R8 R(4,5) 1.3422 estimate D2E/DX2 ! ! R9 R(4,8) 1.104 estimate D2E/DX2 ! ! R10 R(5,6) 1.3422 estimate D2E/DX2 ! ! R11 R(6,7) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8732 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.8495 estimate D2E/DX2 ! ! A3 A(6,1,11) 119.2773 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1105 estimate D2E/DX2 ! ! A5 A(1,2,10) 119.9447 estimate D2E/DX2 ! ! A6 A(3,2,10) 119.9447 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8732 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.8495 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.2773 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0867 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9941 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.9192 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9697 estimate D2E/DX2 ! ! A14 A(1,6,5) 120.0867 estimate D2E/DX2 ! ! A15 A(1,6,7) 119.9941 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.9192 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(10,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,8) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(8,4,5,6) -180.0 estimate D2E/DX2 ! ! D19 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 180.0 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 1.343183 3 6 0 1.161933 0.000000 2.017017 4 6 0 2.324419 0.000000 1.345414 5 6 0 2.326068 0.000000 0.003217 6 6 0 1.164161 0.000000 -0.668696 7 1 0 1.166491 0.000000 -1.772655 8 1 0 3.280578 0.000000 1.897221 9 1 0 1.176172 0.000000 3.120967 10 17 0 -1.496462 0.000000 2.205242 11 1 0 -0.947839 0.000000 -0.566136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343183 0.000000 3 C 2.327756 1.343183 0.000000 4 C 2.685715 2.324420 1.342544 0.000000 5 C 2.326070 2.684418 2.326070 1.342198 0.000000 6 C 1.342544 2.324420 2.685715 2.324401 1.342198 7 H 2.122029 3.327033 3.789675 3.326132 2.120929 8 H 3.789675 3.327033 2.122029 1.103961 2.120929 9 H 3.335239 2.131642 1.104042 2.114488 3.323045 10 Cl 2.665050 1.727004 2.665050 3.916431 4.411422 11 H 1.104042 2.131642 3.335239 3.789683 3.323045 6 7 8 9 10 6 C 0.000000 7 H 1.103961 0.000000 8 H 3.326132 4.235251 0.000000 9 H 3.789683 4.893632 2.434354 0.000000 10 Cl 3.916431 4.786960 4.786960 2.825159 0.000000 11 H 2.114488 2.434354 4.893632 4.255133 2.825159 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),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 -1.163878 -0.243366 2 6 0 0.000000 0.000000 0.427104 3 6 0 0.000000 1.163878 -0.243366 4 6 0 0.000000 1.162201 -1.585909 5 6 0 0.000000 0.000000 -2.257315 6 6 0 0.000000 -1.162201 -1.585909 7 1 0 0.000000 -2.117625 -2.138985 8 1 0 0.000000 2.117625 -2.138985 9 1 0 0.000000 2.127567 0.295348 10 17 0 0.000000 0.000000 2.154108 11 1 0 0.000000 -2.127567 0.295348 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0822714 1.7045918 1.3314462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 312.6107615263 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= 221 RedAO= T EigKep= 2.84D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 2-B1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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) = -691.108715534 A.U. after 20 cycles NFock= 20 Conv=0.24D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.7609 S= 0.5054 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7609, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (A2) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -102.67841 -10.60238 -10.57233 -10.55685 -10.55680 Alpha occ. eigenvalues -- -10.55529 -10.55527 -9.82142 -7.54654 -7.53981 Alpha occ. eigenvalues -- -7.53978 -1.02984 -0.96081 -0.88190 -0.84511 Alpha occ. eigenvalues -- -0.72064 -0.69495 -0.60519 -0.56968 -0.52936 Alpha occ. eigenvalues -- -0.51393 -0.49742 -0.48274 -0.42982 -0.41730 Alpha occ. eigenvalues -- -0.38363 -0.33795 -0.32867 -0.31837 Alpha virt. eigenvalues -- 0.00843 0.00975 0.01259 0.02383 0.02811 Alpha virt. eigenvalues -- 0.04579 0.05356 0.06174 0.06528 0.07021 Alpha virt. eigenvalues -- 0.08815 0.08830 0.09128 0.09936 0.12778 Alpha virt. eigenvalues -- 0.13809 0.14079 0.14130 0.14676 0.15134 Alpha virt. eigenvalues -- 0.15374 0.15998 0.18210 0.18580 0.20517 Alpha virt. eigenvalues -- 0.21199 0.21298 0.21607 0.21683 0.22665 Alpha virt. eigenvalues -- 0.22882 0.24284 0.25107 0.25707 0.26870 Alpha virt. eigenvalues -- 0.27930 0.33442 0.33553 0.37020 0.37274 Alpha virt. eigenvalues -- 0.43934 0.44613 0.47095 0.47511 0.47729 Alpha virt. eigenvalues -- 0.49475 0.50020 0.51499 0.53583 0.54657 Alpha virt. eigenvalues -- 0.54661 0.54711 0.55677 0.56291 0.56325 Alpha virt. eigenvalues -- 0.60824 0.61538 0.63005 0.63025 0.65513 Alpha virt. eigenvalues -- 0.68133 0.68896 0.69079 0.69418 0.69914 Alpha virt. eigenvalues -- 0.71444 0.72954 0.74393 0.80943 0.81049 Alpha virt. eigenvalues -- 0.81978 0.82413 0.83992 0.86379 0.87143 Alpha virt. eigenvalues -- 0.88301 0.89255 0.90378 0.90776 0.91388 Alpha virt. eigenvalues -- 0.95794 0.98299 0.99986 1.03608 1.13228 Alpha virt. eigenvalues -- 1.16195 1.16581 1.20292 1.21378 1.27899 Alpha virt. eigenvalues -- 1.29183 1.29289 1.30206 1.35541 1.37683 Alpha virt. eigenvalues -- 1.38039 1.39249 1.42716 1.43294 1.46384 Alpha virt. eigenvalues -- 1.50977 1.59481 1.63974 1.64955 1.64994 Alpha virt. eigenvalues -- 1.67984 1.76216 1.76996 1.78008 1.80711 Alpha virt. eigenvalues -- 1.85765 2.01171 2.06142 2.21427 2.27889 Alpha virt. eigenvalues -- 2.32443 2.36293 2.39829 2.41081 2.45763 Alpha virt. eigenvalues -- 2.46351 2.52864 2.53351 2.54477 2.62621 Alpha virt. eigenvalues -- 2.62703 2.68654 2.70008 2.74875 2.75380 Alpha virt. eigenvalues -- 2.75699 2.86933 2.88670 2.88712 2.90424 Alpha virt. eigenvalues -- 2.90847 2.91927 2.96947 2.98594 3.02260 Alpha virt. eigenvalues -- 3.08208 3.09138 3.19473 3.20063 3.20083 Alpha virt. eigenvalues -- 3.23169 3.23869 3.27603 3.30566 3.31121 Alpha virt. eigenvalues -- 3.35428 3.38956 3.39797 3.43676 3.46169 Alpha virt. eigenvalues -- 3.49240 3.58621 3.60275 3.60312 3.61389 Alpha virt. eigenvalues -- 3.61429 3.63255 3.64233 3.66237 3.71964 Alpha virt. eigenvalues -- 3.76219 3.81167 3.81396 3.81454 3.90156 Alpha virt. eigenvalues -- 3.92070 3.93253 3.97748 3.98335 4.09595 Alpha virt. eigenvalues -- 4.39716 4.53518 4.61625 4.78280 4.87550 Alpha virt. eigenvalues -- 5.40940 10.09933 23.58064 24.14237 24.15088 Alpha virt. eigenvalues -- 24.18874 24.19613 24.32473 25.98890 26.38022 Alpha virt. eigenvalues -- 27.51164 216.21442 Beta occ. eigenvalues -- -102.67842 -10.60272 -10.56202 -10.55623 -10.55615 Beta occ. eigenvalues -- -10.55512 -10.55507 -9.82141 -7.54644 -7.53995 Beta occ. eigenvalues -- -7.53978 -1.02594 -0.95481 -0.87792 -0.83139 Beta occ. eigenvalues -- -0.71569 -0.68435 -0.59168 -0.56102 -0.52360 Beta occ. eigenvalues -- -0.50970 -0.49427 -0.46925 -0.42390 -0.41162 Beta occ. eigenvalues -- -0.38326 -0.33825 -0.30740 Beta virt. eigenvalues -- -0.06818 0.00910 0.01142 0.01920 0.02439 Beta virt. eigenvalues -- 0.02878 0.05332 0.05390 0.06068 0.06723 Beta virt. eigenvalues -- 0.07485 0.08859 0.08937 0.09092 0.10748 Beta virt. eigenvalues -- 0.12557 0.13774 0.13803 0.13983 0.14724 Beta virt. eigenvalues -- 0.15088 0.15494 0.16100 0.18297 0.18768 Beta virt. eigenvalues -- 0.20722 0.21368 0.21497 0.21726 0.21780 Beta virt. eigenvalues -- 0.22853 0.23550 0.24590 0.25099 0.25449 Beta virt. eigenvalues -- 0.27188 0.27625 0.33496 0.33644 0.37499 Beta virt. eigenvalues -- 0.38098 0.43661 0.44773 0.45662 0.47148 Beta virt. eigenvalues -- 0.47565 0.47743 0.50015 0.50937 0.53727 Beta virt. eigenvalues -- 0.54680 0.54688 0.54890 0.55688 0.55870 Beta virt. eigenvalues -- 0.55898 0.60324 0.61489 0.63021 0.63876 Beta virt. eigenvalues -- 0.64197 0.67754 0.68035 0.68642 0.69623 Beta virt. eigenvalues -- 0.70170 0.70530 0.73032 0.75043 0.80938 Beta virt. eigenvalues -- 0.81034 0.82021 0.82744 0.82956 0.85252 Beta virt. eigenvalues -- 0.88295 0.89197 0.89479 0.89869 0.91062 Beta virt. eigenvalues -- 0.91203 0.95756 0.97869 0.99932 1.03462 Beta virt. eigenvalues -- 1.12128 1.16275 1.16677 1.20377 1.21360 Beta virt. eigenvalues -- 1.27276 1.28304 1.29172 1.29185 1.35753 Beta virt. eigenvalues -- 1.36996 1.38016 1.39025 1.42589 1.43010 Beta virt. eigenvalues -- 1.46702 1.51066 1.59336 1.63211 1.64599 Beta virt. eigenvalues -- 1.64838 1.67274 1.75932 1.77001 1.77167 Beta virt. eigenvalues -- 1.80702 1.84638 2.01211 2.06128 2.21126 Beta virt. eigenvalues -- 2.28114 2.32414 2.36053 2.40006 2.41059 Beta virt. eigenvalues -- 2.45655 2.46381 2.52904 2.53349 2.54492 Beta virt. eigenvalues -- 2.62586 2.62641 2.69097 2.70412 2.75138 Beta virt. eigenvalues -- 2.75365 2.75873 2.87571 2.88625 2.88788 Beta virt. eigenvalues -- 2.90082 2.91247 2.92204 2.97418 2.98989 Beta virt. eigenvalues -- 3.03195 3.09207 3.09884 3.19468 3.19783 Beta virt. eigenvalues -- 3.21178 3.24963 3.25588 3.27482 3.30816 Beta virt. eigenvalues -- 3.31622 3.35939 3.40275 3.40396 3.46243 Beta virt. eigenvalues -- 3.47243 3.49380 3.60259 3.61238 3.61402 Beta virt. eigenvalues -- 3.61532 3.61818 3.64220 3.64484 3.66476 Beta virt. eigenvalues -- 3.74073 3.76742 3.81343 3.81586 3.82153 Beta virt. eigenvalues -- 3.90175 3.92025 3.93205 3.97637 3.99916 Beta virt. eigenvalues -- 4.09730 4.41821 4.53941 4.62533 4.77913 Beta virt. eigenvalues -- 4.89810 5.41934 10.09932 23.58218 24.14225 Beta virt. eigenvalues -- 24.15970 24.18861 24.19604 24.32589 25.98865 Beta virt. eigenvalues -- 26.38022 27.51190 216.21440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.311329 -1.063069 -4.952602 -1.895847 0.096163 1.328806 2 C -1.063069 10.896951 -1.063069 -0.817502 -1.207855 -0.817502 3 C -4.952602 -1.063069 12.311329 1.328806 0.096163 -1.895847 4 C -1.895847 -0.817502 1.328806 6.482764 0.649980 0.171995 5 C 0.096163 -1.207855 0.096163 0.649980 5.490321 0.649980 6 C 1.328806 -0.817502 -1.895847 0.171995 0.649980 6.482764 7 H -0.063645 0.036790 -0.011469 0.020175 -0.050664 0.395268 8 H -0.011469 0.036790 -0.063645 0.395268 -0.050664 0.020175 9 H 0.013166 0.056849 0.279658 -0.003084 -0.005627 0.004948 10 Cl 0.439052 -1.081060 0.439052 0.064860 0.064858 0.064860 11 H 0.279658 0.056849 0.013166 0.004948 -0.005627 -0.003084 7 8 9 10 11 1 C -0.063645 -0.011469 0.013166 0.439052 0.279658 2 C 0.036790 0.036790 0.056849 -1.081060 0.056849 3 C -0.011469 -0.063645 0.279658 0.439052 0.013166 4 C 0.020175 0.395268 -0.003084 0.064860 0.004948 5 C -0.050664 -0.050664 -0.005627 0.064858 -0.005627 6 C 0.395268 0.020175 0.004948 0.064860 -0.003084 7 H 0.544523 -0.000110 0.000059 -0.000141 -0.006306 8 H -0.000110 0.544523 -0.006306 -0.000141 0.000059 9 H 0.000059 -0.006306 0.514862 -0.012290 -0.000042 10 Cl -0.000141 -0.000141 -0.012290 17.090881 -0.012290 11 H -0.006306 0.000059 -0.000042 -0.012290 0.514862 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.178275 -0.024337 0.013078 -0.015626 -0.045687 -0.047030 2 C -0.024337 -0.063872 -0.024337 0.033556 -0.009570 0.033556 3 C 0.013078 -0.024337 0.178275 -0.047030 -0.045687 -0.015626 4 C -0.015626 0.033556 -0.047030 -0.002189 -0.002973 0.042428 5 C -0.045687 -0.009570 -0.045687 -0.002973 1.006342 -0.002973 6 C -0.047030 0.033556 -0.015626 0.042428 -0.002973 -0.002189 7 H -0.023032 -0.001374 -0.004095 -0.004314 0.003470 0.019753 8 H -0.004095 -0.001374 -0.023032 0.019753 0.003470 -0.004314 9 H -0.003181 0.000806 -0.007990 0.002965 0.005262 0.000500 10 Cl 0.001785 0.009080 0.001785 -0.001173 -0.009173 -0.001173 11 H -0.007990 0.000806 -0.003181 0.000500 0.005262 0.002965 7 8 9 10 11 1 C -0.023032 -0.004095 -0.003181 0.001785 -0.007990 2 C -0.001374 -0.001374 0.000806 0.009080 0.000806 3 C -0.004095 -0.023032 -0.007990 0.001785 -0.003181 4 C -0.004314 0.019753 0.002965 -0.001173 0.000500 5 C 0.003470 0.003470 0.005262 -0.009173 0.005262 6 C 0.019753 -0.004314 0.000500 -0.001173 0.002965 7 H 0.026015 0.000146 0.000023 -0.000455 0.001614 8 H 0.000146 0.026015 0.001614 -0.000455 0.000023 9 H 0.000023 0.001614 0.005605 -0.001033 0.000073 10 Cl -0.000455 -0.000455 -0.001033 0.000252 -0.001033 11 H 0.001614 0.000023 0.000073 -0.001033 0.005605 Mulliken charges and spin densities: 1 2 1 C -0.481542 0.022161 2 C 0.965826 -0.047059 3 C -0.481542 0.022161 4 C -0.402364 0.025898 5 C 0.272972 0.907741 6 C -0.402364 0.025898 7 H 0.135521 0.017751 8 H 0.135521 0.017751 9 H 0.157806 0.004644 10 Cl -0.057641 -0.001592 11 H 0.157806 0.004644 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.323736 0.026805 2 C 0.965826 -0.047059 3 C -0.323736 0.026805 4 C -0.266843 0.043649 5 C 0.272972 0.907741 6 C -0.266843 0.043649 10 Cl -0.057641 -0.001592 Electronic spatial extent (au): = 823.1132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9643 Tot= 0.9643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3514 YY= -41.0643 ZZ= -49.0405 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5327 YY= 5.7544 ZZ= -2.2218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.4454 XYY= 0.0000 XXY= 0.0000 XXZ= 6.9412 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0595 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.4939 YYYY= -260.3459 ZZZZ= -780.5360 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.4712 XXZZ= -148.9107 YYZZ= -164.8222 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.126107615263D+02 E-N=-2.255292171099D+03 KE= 6.898851185315D+02 Symmetry A1 KE= 5.127683045625D+02 Symmetry A2 KE= 2.251519126848D+00 Symmetry B1 KE= 5.013912461092D+01 Symmetry B2 KE= 1.247261702312D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.04393 49.38622 17.62223 16.47347 2 C(13) -0.01003 -11.28041 -4.02513 -3.76274 3 C(13) 0.04393 49.38622 17.62223 16.47347 4 C(13) 0.01791 20.13212 7.18364 6.71535 5 C(13) 0.49642 558.07296 199.13430 186.15310 6 C(13) 0.01791 20.13212 7.18364 6.71535 7 H(1) 0.01287 57.51228 20.52181 19.18403 8 H(1) 0.01287 57.51228 20.52181 19.18403 9 H(1) 0.00178 7.94808 2.83607 2.65119 10 Cl(35) 0.00556 2.43878 0.87022 0.81349 11 H(1) 0.00178 7.94808 2.83607 2.65119 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.013153 -0.036943 0.050096 2 Atom -0.053524 0.019674 0.033850 3 Atom -0.013153 -0.036943 0.050096 4 Atom -0.098634 0.049085 0.049549 5 Atom -0.388205 -0.552834 0.941039 6 Atom -0.098634 0.049085 0.049549 7 Atom -0.012739 0.022981 -0.010242 8 Atom -0.012739 0.022981 -0.010242 9 Atom -0.005197 0.002721 0.002476 10 Atom -0.047612 0.004877 0.042735 11 Atom -0.005197 0.002721 0.002476 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.007096 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.007096 4 Atom 0.000000 0.000000 0.064913 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.064913 7 Atom 0.000000 0.000000 -0.007431 8 Atom 0.000000 0.000000 0.007431 9 Atom 0.000000 0.000000 0.006757 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 -0.006757 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0375 -5.035 -1.796 -1.679 0.0000 0.9967 0.0807 1 C(13) Bbb -0.0132 -1.765 -0.630 -0.589 1.0000 0.0000 0.0000 Bcc 0.0507 6.800 2.426 2.268 0.0000 -0.0807 0.9967 Baa -0.0535 -7.182 -2.563 -2.396 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0197 2.640 0.942 0.881 0.0000 1.0000 0.0000 Bcc 0.0338 4.542 1.621 1.515 0.0000 0.0000 1.0000 Baa -0.0375 -5.035 -1.796 -1.679 0.0000 0.9967 -0.0807 3 C(13) Bbb -0.0132 -1.765 -0.630 -0.589 1.0000 0.0000 0.0000 Bcc 0.0507 6.800 2.426 2.268 0.0000 0.0807 0.9967 Baa -0.0986 -13.236 -4.723 -4.415 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0156 -2.093 -0.747 -0.698 0.0000 0.7084 -0.7058 Bcc 0.1142 15.329 5.470 5.113 0.0000 0.7058 0.7084 Baa -0.5528 -74.185 -26.471 -24.745 0.0000 1.0000 0.0000 5 C(13) Bbb -0.3882 -52.093 -18.588 -17.376 1.0000 0.0000 0.0000 Bcc 0.9410 126.278 45.059 42.122 0.0000 0.0000 1.0000 Baa -0.0986 -13.236 -4.723 -4.415 1.0000 0.0000 0.0000 6 C(13) Bbb -0.0156 -2.093 -0.747 -0.698 0.0000 0.7084 0.7058 Bcc 0.1142 15.329 5.470 5.113 0.0000 -0.7058 0.7084 Baa -0.0127 -6.797 -2.425 -2.267 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0118 -6.311 -2.252 -2.105 0.0000 0.2088 0.9780 Bcc 0.0246 13.108 4.677 4.372 0.0000 0.9780 -0.2088 Baa -0.0127 -6.797 -2.425 -2.267 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0118 -6.311 -2.252 -2.105 0.0000 -0.2088 0.9780 Bcc 0.0246 13.108 4.677 4.372 0.0000 0.9780 0.2088 Baa -0.0052 -2.773 -0.989 -0.925 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0042 -2.220 -0.792 -0.740 0.0000 -0.7007 0.7135 Bcc 0.0094 4.992 1.781 1.665 0.0000 0.7135 0.7007 Baa -0.0476 -2.492 -0.889 -0.831 1.0000 0.0000 0.0000 10 Cl(35) Bbb 0.0049 0.255 0.091 0.085 0.0000 1.0000 0.0000 Bcc 0.0427 2.237 0.798 0.746 0.0000 0.0000 1.0000 Baa -0.0052 -2.773 -0.989 -0.925 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0042 -2.220 -0.792 -0.740 0.0000 0.7007 0.7135 Bcc 0.0094 4.992 1.781 1.665 0.0000 0.7135 -0.7007 --------------------------------------------------------------------------------- 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 -0.057694374 0.000000000 -0.030593319 2 6 -0.030274071 0.000000000 0.017439829 3 6 -0.002478491 0.000000000 0.065256793 4 6 0.072169149 0.000000000 0.016155532 5 6 0.009677924 0.000000000 -0.005575112 6 6 0.022229589 0.000000000 -0.070535329 7 1 -0.002124001 0.000000000 0.011359363 8 1 -0.010892069 0.000000000 -0.003861262 9 1 -0.002250702 0.000000000 -0.013309338 10 17 -0.008747211 0.000000000 0.005038961 11 1 0.010384257 0.000000000 0.008623883 ------------------------------------------------------------------- Cartesian Forces: Max 0.072169149 RMS 0.025552546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052541589 RMS 0.017697628 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 --- 0.02840 0.02842 0.02844 0.02845 0.02847 Eigenvalues --- 0.02850 0.02850 0.02852 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22839 0.23884 Eigenvalues --- 0.25000 0.32827 0.33239 0.33239 0.33248 Eigenvalues --- 0.33248 0.50088 0.51152 0.56523 0.56608 Eigenvalues --- 0.56639 0.56701 RFO step: Lambda=-2.72519706D-02 EMin= 2.84033473D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03902094 RMS(Int)= 0.00053049 Iteration 2 RMS(Cart)= 0.00049767 RMS(Int)= 0.00006793 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00006793 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53825 0.05027 0.00000 0.08584 0.08575 2.62400 R2 2.53704 0.05254 0.00000 0.08851 0.08851 2.62555 R3 2.08634 -0.01334 0.00000 -0.03708 -0.03708 2.04925 R4 2.53825 0.05027 0.00000 0.08584 0.08575 2.62400 R5 3.26356 0.01009 0.00000 0.02839 0.02839 3.29196 R6 2.53704 0.05254 0.00000 0.08851 0.08851 2.62555 R7 2.08634 -0.01334 0.00000 -0.03708 -0.03708 2.04925 R8 2.53639 0.03643 0.00000 0.06034 0.06043 2.59682 R9 2.08618 -0.01136 0.00000 -0.03159 -0.03159 2.05459 R10 2.53639 0.03643 0.00000 0.06034 0.06043 2.59682 R11 2.08618 -0.01136 0.00000 -0.03159 -0.03159 2.05459 A1 2.09218 -0.00255 0.00000 -0.00605 -0.00616 2.08602 A2 2.10922 -0.00089 0.00000 -0.00855 -0.00850 2.10072 A3 2.08178 0.00344 0.00000 0.01461 0.01466 2.09644 A4 2.09632 0.00393 0.00000 0.01996 0.01976 2.11608 A5 2.09343 -0.00196 0.00000 -0.00998 -0.00988 2.08355 A6 2.09343 -0.00196 0.00000 -0.00998 -0.00988 2.08355 A7 2.09218 -0.00255 0.00000 -0.00605 -0.00616 2.08602 A8 2.10922 -0.00089 0.00000 -0.00855 -0.00850 2.10072 A9 2.08178 0.00344 0.00000 0.01461 0.01466 2.09644 A10 2.09591 -0.00962 0.00000 -0.03910 -0.03902 2.05689 A11 2.09429 0.00262 0.00000 0.00785 0.00781 2.10210 A12 2.09298 0.00700 0.00000 0.03125 0.03121 2.12419 A13 2.09387 0.02041 0.00000 0.07035 0.07060 2.16447 A14 2.09591 -0.00962 0.00000 -0.03910 -0.03902 2.05689 A15 2.09429 0.00262 0.00000 0.00785 0.00781 2.10210 A16 2.09298 0.00700 0.00000 0.03125 0.03121 2.12419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.052542 0.000450 NO RMS Force 0.017698 0.000300 NO Maximum Displacement 0.115449 0.001800 NO RMS Displacement 0.038914 0.001200 NO Predicted change in Energy=-1.437072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034574 0.000000 -0.033293 2 6 0 -0.020856 0.000000 1.355198 3 6 0 1.173389 0.000000 2.063628 4 6 0 2.379003 0.000000 1.373071 5 6 0 2.332192 0.000000 -0.000311 6 6 0 1.167620 0.000000 -0.729789 7 1 0 1.174366 0.000000 -1.817013 8 1 0 3.322901 0.000000 1.912661 9 1 0 1.167446 0.000000 3.148029 10 17 0 -1.530338 0.000000 2.224757 11 1 0 -0.975626 0.000000 -0.572163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388558 0.000000 3 C 2.419969 1.388558 0.000000 4 C 2.793423 2.399926 1.389379 0.000000 5 C 2.366995 2.715555 2.366995 1.374179 0.000000 6 C 1.389379 2.399926 2.793423 2.426823 1.374179 7 H 2.154807 3.389908 3.880640 3.409953 2.154290 8 H 3.880640 3.389908 2.154807 1.087244 2.154290 9 H 3.400832 2.150885 1.084417 2.149034 3.356885 10 Cl 2.708524 1.742030 2.708524 4.001039 4.457584 11 H 1.084417 2.150885 3.400832 3.877818 3.356885 6 7 8 9 10 6 C 0.000000 7 H 1.087244 0.000000 8 H 3.409953 4.304261 0.000000 9 H 3.877818 4.965046 2.484375 0.000000 10 Cl 4.001039 4.863263 4.863263 2.851397 0.000000 11 H 2.149034 2.484375 4.965046 4.293319 2.851397 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),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 -1.209984 -0.238956 2 6 0 0.000000 0.000000 0.442243 3 6 0 0.000000 1.209984 -0.238956 4 6 0 0.000000 1.213411 -1.628331 5 6 0 0.000000 0.000000 -2.273312 6 6 0 0.000000 -1.213411 -1.628331 7 1 0 0.000000 -2.152131 -2.176881 8 1 0 0.000000 2.152131 -2.176881 9 1 0 0.000000 2.146659 0.307488 10 17 0 0.000000 0.000000 2.184273 11 1 0 0.000000 -2.146659 0.307488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6721355 1.6534974 1.2802800 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 306.0296564869 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= 221 RedAO= T EigKep= 3.76D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/124554/Gau-5992.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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (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) (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) (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) (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) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (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) (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) (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) (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) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7612 S= 0.5056 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. 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) = -691.122439927 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7625, 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 -0.004896387 0.000000000 0.000934917 2 6 0.003385343 0.000000000 -0.001950177 3 6 -0.003265128 0.000000000 0.003766645 4 6 0.007998356 0.000000000 -0.003247375 5 6 -0.005836221 0.000000000 0.003362042 6 6 0.006821705 0.000000000 -0.005289942 7 1 -0.000447728 0.000000000 0.002877314 8 1 -0.002713659 0.000000000 -0.001056150 9 1 -0.001282802 0.000000000 -0.001476553 10 17 -0.000397242 0.000000000 0.000228837 11 1 0.000633763 0.000000000 0.001850442 ------------------------------------------------------------------- Cartesian Forces: Max 0.007998356 RMS 0.002934563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003584297 RMS 0.001439364 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= -1.37D-02 DEPred=-1.44D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 5.0454D-01 7.0077D-01 Trust test= 9.55D-01 RLast= 2.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02840 0.02842 0.02844 0.02845 0.02847 Eigenvalues --- 0.02850 0.02850 0.02852 0.15914 0.16000 Eigenvalues --- 0.16000 0.16008 0.22000 0.22769 0.23447 Eigenvalues --- 0.25000 0.32716 0.32889 0.33239 0.33248 Eigenvalues --- 0.33285 0.50641 0.51128 0.55405 0.56523 Eigenvalues --- 0.56702 0.61445 RFO step: Lambda=-2.96020983D-04 EMin= 2.84033473D-02 Quartic linear search produced a step of 0.04277. Iteration 1 RMS(Cart)= 0.00573401 RMS(Int)= 0.00003485 Iteration 2 RMS(Cart)= 0.00004281 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 ClnCor: largest displacement from symmetrization is 2.11D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62400 -0.00130 0.00367 -0.00510 -0.00145 2.62255 R2 2.62555 0.00336 0.00379 0.00331 0.00709 2.63264 R3 2.04925 -0.00147 -0.00159 -0.00344 -0.00503 2.04423 R4 2.62400 -0.00130 0.00367 -0.00510 -0.00145 2.62255 R5 3.29196 0.00046 0.00121 0.00056 0.00178 3.29374 R6 2.62555 0.00336 0.00379 0.00331 0.00709 2.63264 R7 2.04925 -0.00147 -0.00159 -0.00344 -0.00503 2.04423 R8 2.59682 -0.00233 0.00258 -0.00633 -0.00374 2.59309 R9 2.05459 -0.00288 -0.00135 -0.00803 -0.00938 2.04521 R10 2.59682 -0.00233 0.00258 -0.00633 -0.00374 2.59309 R11 2.05459 -0.00288 -0.00135 -0.00803 -0.00938 2.04521 A1 2.08602 -0.00103 -0.00026 -0.00393 -0.00420 2.08182 A2 2.10072 -0.00081 -0.00036 -0.00631 -0.00666 2.09406 A3 2.09644 0.00184 0.00063 0.01023 0.01087 2.10731 A4 2.11608 0.00203 0.00085 0.00871 0.00953 2.12561 A5 2.08355 -0.00101 -0.00042 -0.00435 -0.00477 2.07879 A6 2.08355 -0.00101 -0.00042 -0.00435 -0.00477 2.07879 A7 2.08602 -0.00103 -0.00026 -0.00393 -0.00420 2.08182 A8 2.10072 -0.00081 -0.00036 -0.00631 -0.00666 2.09406 A9 2.09644 0.00184 0.00063 0.01023 0.01087 2.10731 A10 2.05689 -0.00177 -0.00167 -0.00689 -0.00855 2.04835 A11 2.10210 0.00044 0.00033 0.00091 0.00124 2.10334 A12 2.12419 0.00133 0.00133 0.00598 0.00731 2.13150 A13 2.16447 0.00358 0.00302 0.01292 0.01597 2.18044 A14 2.05689 -0.00177 -0.00167 -0.00689 -0.00855 2.04835 A15 2.10210 0.00044 0.00033 0.00091 0.00124 2.10334 A16 2.12419 0.00133 0.00133 0.00598 0.00731 2.13150 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003584 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.020492 0.001800 NO RMS Displacement 0.005725 0.001200 NO Predicted change in Energy=-1.630917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035628 0.000000 -0.035645 2 6 0 -0.015304 0.000000 1.351999 3 6 0 1.174895 0.000000 2.065719 4 6 0 2.384156 0.000000 1.373977 5 6 0 2.326464 0.000000 0.002989 6 6 0 1.169421 0.000000 -0.734702 7 1 0 1.176867 0.000000 -1.816955 8 1 0 3.324105 0.000000 1.910470 9 1 0 1.156602 0.000000 3.147322 10 17 0 -1.525601 0.000000 2.222028 11 1 0 -0.980455 0.000000 -0.562428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387793 0.000000 3 C 2.425097 1.387793 0.000000 4 C 2.800426 2.399561 1.393134 0.000000 5 C 2.362408 2.702538 2.362408 1.372202 0.000000 6 C 1.393134 2.399561 2.800426 2.433538 1.372202 7 H 2.154811 3.385786 3.882675 3.411685 2.152620 8 H 3.882675 3.385786 2.154811 1.082279 2.152620 9 H 3.398925 2.143956 1.081758 2.156767 3.354909 10 Cl 2.705015 1.742970 2.705015 4.000674 4.445508 11 H 1.081758 2.143956 3.398925 3.882045 3.354909 6 7 8 9 10 6 C 0.000000 7 H 1.082279 0.000000 8 H 3.411685 4.301666 0.000000 9 H 3.882045 4.964319 2.495571 0.000000 10 Cl 4.000674 4.859703 4.859703 2.837319 0.000000 11 H 2.156767 2.495571 4.964319 4.281269 2.837319 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),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 -1.212549 -0.236950 2 6 0 0.000000 0.000000 0.438102 3 6 0 0.000000 1.212549 -0.236950 4 6 0 0.000000 1.216769 -1.630077 5 6 0 0.000000 0.000000 -2.264436 6 6 0 0.000000 -1.216769 -1.630077 7 1 0 0.000000 -2.150833 -2.176752 8 1 0 0.000000 2.150833 -2.176752 9 1 0 0.000000 2.140634 0.318798 10 17 0 0.000000 0.000000 2.181073 11 1 0 0.000000 -2.140634 0.318798 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6542656 1.6583050 1.2822436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 306.1520409033 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= 221 RedAO= T EigKep= 3.79D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/124554/Gau-5992.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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (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) (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) (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) (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) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (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) (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) (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) (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) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5062 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. 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) = -691.122634762 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.7624 S= 0.5062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7624, 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 -0.000585101 0.000000000 0.000808033 2 6 0.001747391 0.000000000 -0.001006611 3 6 -0.000992524 0.000000000 0.000100781 4 6 0.000725954 0.000000000 -0.001906363 5 6 -0.001686358 0.000000000 0.000971452 6 6 0.002013306 0.000000000 0.000328371 7 1 -0.000055803 0.000000000 -0.000312364 8 1 0.000242219 0.000000000 0.000204976 9 1 -0.000313171 0.000000000 0.000283110 10 17 -0.000693897 0.000000000 0.000399730 11 1 -0.000402016 0.000000000 0.000128884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013306 RMS 0.000766065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190142 RMS 0.000403316 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= -1.95D-04 DEPred=-1.63D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 8.4853D-01 1.1105D-01 Trust test= 1.19D+00 RLast= 3.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02840 0.02842 0.02844 0.02845 0.02847 Eigenvalues --- 0.02850 0.02850 0.02852 0.14443 0.16000 Eigenvalues --- 0.16000 0.16010 0.20471 0.22000 0.23049 Eigenvalues --- 0.25000 0.32334 0.33239 0.33248 0.33284 Eigenvalues --- 0.36366 0.50179 0.50701 0.52929 0.56522 Eigenvalues --- 0.56703 0.61694 RFO step: Lambda=-1.51603616D-05 EMin= 2.84033473D-02 Quartic linear search produced a step of 0.19565. Iteration 1 RMS(Cart)= 0.00181784 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 9.01D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62255 -0.00071 -0.00028 -0.00094 -0.00122 2.62132 R2 2.63264 0.00071 0.00139 0.00069 0.00208 2.63472 R3 2.04423 0.00029 -0.00098 0.00167 0.00068 2.04491 R4 2.62255 -0.00071 -0.00028 -0.00094 -0.00122 2.62132 R5 3.29374 0.00080 0.00035 0.00273 0.00308 3.29681 R6 2.63264 0.00071 0.00139 0.00069 0.00208 2.63472 R7 2.04423 0.00029 -0.00098 0.00167 0.00068 2.04491 R8 2.59309 -0.00119 -0.00073 -0.00178 -0.00251 2.59058 R9 2.04521 0.00031 -0.00184 0.00244 0.00060 2.04582 R10 2.59309 -0.00119 -0.00073 -0.00178 -0.00251 2.59058 R11 2.04521 0.00031 -0.00184 0.00244 0.00060 2.04582 A1 2.08182 -0.00031 -0.00082 -0.00076 -0.00158 2.08023 A2 2.09406 -0.00016 -0.00130 -0.00067 -0.00197 2.09209 A3 2.10731 0.00047 0.00213 0.00143 0.00355 2.11086 A4 2.12561 0.00043 0.00186 0.00101 0.00288 2.12849 A5 2.07879 -0.00021 -0.00093 -0.00051 -0.00144 2.07735 A6 2.07879 -0.00021 -0.00093 -0.00051 -0.00144 2.07735 A7 2.08182 -0.00031 -0.00082 -0.00076 -0.00158 2.08023 A8 2.09406 -0.00016 -0.00130 -0.00067 -0.00197 2.09209 A9 2.10731 0.00047 0.00213 0.00143 0.00355 2.11086 A10 2.04835 -0.00028 -0.00167 -0.00037 -0.00204 2.04630 A11 2.10334 0.00008 0.00024 0.00016 0.00040 2.10374 A12 2.13150 0.00020 0.00143 0.00022 0.00165 2.13315 A13 2.18044 0.00076 0.00312 0.00124 0.00437 2.18481 A14 2.04835 -0.00028 -0.00167 -0.00037 -0.00204 2.04630 A15 2.10334 0.00008 0.00024 0.00016 0.00040 2.10374 A16 2.13150 0.00020 0.00143 0.00022 0.00165 2.13315 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.006507 0.001800 NO RMS Displacement 0.001818 0.001200 NO Predicted change in Energy=-1.293785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035778 0.000000 -0.036023 2 6 0 -0.013470 0.000000 1.350943 3 6 0 1.175146 0.000000 2.066040 4 6 0 2.385263 0.000000 1.373576 5 6 0 2.324633 0.000000 0.004044 6 6 0 1.170323 0.000000 -0.735458 7 1 0 1.178356 0.000000 -1.818028 8 1 0 3.325780 0.000000 1.909720 9 1 0 1.153159 0.000000 3.147935 10 17 0 -1.525177 0.000000 2.221784 11 1 0 -0.982712 0.000000 -0.559757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387145 0.000000 3 C 2.425903 1.387145 0.000000 4 C 2.801502 2.398840 1.394234 0.000000 5 C 2.360752 2.698307 2.360752 1.370874 0.000000 6 C 1.394234 2.398840 2.801502 2.433949 1.370874 7 H 2.156308 3.385679 3.884069 3.412179 2.152649 8 H 3.884069 3.385679 2.156308 1.082599 2.152649 9 H 3.398700 2.142476 1.082119 2.160192 3.355057 10 Cl 2.704811 1.744598 2.704811 4.001375 4.442906 11 H 1.082119 2.142476 3.398700 3.883431 3.355057 6 7 8 9 10 6 C 0.000000 7 H 1.082599 0.000000 8 H 3.412179 4.302038 0.000000 9 H 3.883431 4.966027 2.500692 0.000000 10 Cl 4.001375 4.860984 4.860984 2.833944 0.000000 11 H 2.160192 2.500692 4.966027 4.278893 2.833944 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),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 -1.212952 -0.236657 2 6 0 0.000000 0.000000 0.436336 3 6 0 0.000000 1.212952 -0.236657 4 6 0 0.000000 1.216975 -1.630885 5 6 0 0.000000 0.000000 -2.261971 6 6 0 0.000000 -1.216975 -1.630885 7 1 0 0.000000 -2.151019 -2.178226 8 1 0 0.000000 2.151019 -2.178226 9 1 0 0.000000 2.139446 0.322439 10 17 0 0.000000 0.000000 2.180935 11 1 0 0.000000 -2.139446 0.322439 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525685 1.6588244 1.2824668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 306.1606081225 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= 221 RedAO= T EigKep= 3.80D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/124554/Gau-5992.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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (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) (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) (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) (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) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (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) (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) (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) (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) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7624 S= 0.5062 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) = -691.122648860 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, 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 -0.000073467 0.000000000 0.000099893 2 6 0.000533090 0.000000000 -0.000307095 3 6 -0.000123270 0.000000000 0.000013439 4 6 -0.000162207 0.000000000 -0.000231511 5 6 -0.000091704 0.000000000 0.000052828 6 6 0.000118896 0.000000000 0.000256461 7 1 -0.000002599 0.000000000 -0.000073517 8 1 0.000062293 0.000000000 0.000039129 9 1 0.000013654 0.000000000 0.000018129 10 17 -0.000265854 0.000000000 0.000153149 11 1 -0.000008833 0.000000000 -0.000020906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533090 RMS 0.000144206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306811 RMS 0.000071364 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= -1.41D-05 DEPred=-1.29D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2725D-02 Trust test= 1.09D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02840 0.02842 0.02844 0.02845 0.02847 Eigenvalues --- 0.02850 0.02850 0.02852 0.14576 0.16000 Eigenvalues --- 0.16000 0.16022 0.19726 0.22000 0.23119 Eigenvalues --- 0.25000 0.31721 0.33239 0.33248 0.33324 Eigenvalues --- 0.35781 0.50279 0.50714 0.53001 0.56522 Eigenvalues --- 0.56703 0.59258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.09943298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09853 -0.09853 Iteration 1 RMS(Cart)= 0.00014801 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62132 -0.00015 -0.00012 -0.00018 -0.00030 2.62103 R2 2.63472 -0.00004 0.00020 -0.00020 0.00001 2.63473 R3 2.04491 0.00002 0.00007 -0.00003 0.00004 2.04495 R4 2.62132 -0.00015 -0.00012 -0.00018 -0.00030 2.62103 R5 3.29681 0.00031 0.00030 0.00079 0.00109 3.29790 R6 2.63472 -0.00004 0.00020 -0.00020 0.00001 2.63473 R7 2.04491 0.00002 0.00007 -0.00003 0.00004 2.04495 R8 2.59058 -0.00017 -0.00025 -0.00013 -0.00038 2.59020 R9 2.04582 0.00007 0.00006 0.00014 0.00020 2.04601 R10 2.59058 -0.00017 -0.00025 -0.00013 -0.00038 2.59020 R11 2.04582 0.00007 0.00006 0.00014 0.00020 2.04601 A1 2.08023 -0.00007 -0.00016 -0.00022 -0.00038 2.07985 A2 2.09209 0.00005 -0.00019 0.00038 0.00019 2.09227 A3 2.11086 0.00002 0.00035 -0.00015 0.00020 2.11106 A4 2.12849 0.00008 0.00028 0.00022 0.00050 2.12899 A5 2.07735 -0.00004 -0.00014 -0.00011 -0.00025 2.07710 A6 2.07735 -0.00004 -0.00014 -0.00011 -0.00025 2.07710 A7 2.08023 -0.00007 -0.00016 -0.00022 -0.00038 2.07985 A8 2.09209 0.00005 -0.00019 0.00038 0.00019 2.09227 A9 2.11086 0.00002 0.00035 -0.00015 0.00020 2.11106 A10 2.04630 0.00004 -0.00020 0.00028 0.00008 2.04638 A11 2.10374 -0.00002 0.00004 -0.00013 -0.00010 2.10364 A12 2.13315 -0.00002 0.00016 -0.00015 0.00001 2.13316 A13 2.18481 -0.00002 0.00043 -0.00033 0.00010 2.18490 A14 2.04630 0.00004 -0.00020 0.00028 0.00008 2.04638 A15 2.10374 -0.00002 0.00004 -0.00013 -0.00010 2.10364 A16 2.13315 -0.00002 0.00016 -0.00015 0.00001 2.13316 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-3.649981D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3871 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0821 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3871 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.7446 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3709 -DE/DX = -0.0002 ! ! R9 R(4,8) 1.0826 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3709 -DE/DX = -0.0002 ! ! R11 R(6,7) 1.0826 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.1886 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 119.8678 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.9437 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9535 -DE/DX = 0.0001 ! ! A5 A(1,2,10) 119.0232 -DE/DX = 0.0 ! ! A6 A(3,2,10) 119.0232 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1886 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 119.8678 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.9437 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2445 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.5352 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.2203 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.1803 -DE/DX = 0.0 ! ! A14 A(1,6,5) 117.2445 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.5352 -DE/DX = 0.0 ! ! A16 A(5,6,7) 122.2203 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035778 0.000000 -0.036023 2 6 0 -0.013470 0.000000 1.350943 3 6 0 1.175146 0.000000 2.066040 4 6 0 2.385263 0.000000 1.373576 5 6 0 2.324633 0.000000 0.004044 6 6 0 1.170323 0.000000 -0.735458 7 1 0 1.178356 0.000000 -1.818028 8 1 0 3.325780 0.000000 1.909720 9 1 0 1.153159 0.000000 3.147935 10 17 0 -1.525177 0.000000 2.221784 11 1 0 -0.982712 0.000000 -0.559757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387145 0.000000 3 C 2.425903 1.387145 0.000000 4 C 2.801502 2.398840 1.394234 0.000000 5 C 2.360752 2.698307 2.360752 1.370874 0.000000 6 C 1.394234 2.398840 2.801502 2.433949 1.370874 7 H 2.156308 3.385679 3.884069 3.412179 2.152649 8 H 3.884069 3.385679 2.156308 1.082599 2.152649 9 H 3.398700 2.142476 1.082119 2.160192 3.355057 10 Cl 2.704811 1.744598 2.704811 4.001375 4.442906 11 H 1.082119 2.142476 3.398700 3.883431 3.355057 6 7 8 9 10 6 C 0.000000 7 H 1.082599 0.000000 8 H 3.412179 4.302038 0.000000 9 H 3.883431 4.966027 2.500692 0.000000 10 Cl 4.001375 4.860984 4.860984 2.833944 0.000000 11 H 2.160192 2.500692 4.966027 4.278893 2.833944 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),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 -1.212952 -0.236657 2 6 0 0.000000 0.000000 0.436336 3 6 0 0.000000 1.212952 -0.236657 4 6 0 0.000000 1.216975 -1.630885 5 6 0 0.000000 0.000000 -2.261971 6 6 0 0.000000 -1.216975 -1.630885 7 1 0 0.000000 -2.151019 -2.178226 8 1 0 0.000000 2.151019 -2.178226 9 1 0 0.000000 2.139446 0.322439 10 17 0 0.000000 0.000000 2.180935 11 1 0 0.000000 -2.139446 0.322439 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525685 1.6588244 1.2824668 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -102.67935 -10.61374 -10.58008 -10.56853 -10.56850 Alpha occ. eigenvalues -- -10.56654 -10.56651 -9.82186 -7.54699 -7.54024 Alpha occ. eigenvalues -- -7.54023 -1.01067 -0.95080 -0.87378 -0.83462 Alpha occ. eigenvalues -- -0.72155 -0.68728 -0.59785 -0.55616 -0.54548 Alpha occ. eigenvalues -- -0.51944 -0.48276 -0.47767 -0.44359 -0.41282 Alpha occ. eigenvalues -- -0.38344 -0.33139 -0.32064 -0.31386 Alpha virt. eigenvalues -- -0.00304 0.00277 0.01329 0.02374 0.02755 Alpha virt. eigenvalues -- 0.04646 0.05238 0.06306 0.06393 0.07129 Alpha virt. eigenvalues -- 0.08709 0.08912 0.09016 0.09722 0.12825 Alpha virt. eigenvalues -- 0.13577 0.13958 0.14062 0.14414 0.14742 Alpha virt. eigenvalues -- 0.15335 0.15890 0.17982 0.18326 0.20514 Alpha virt. eigenvalues -- 0.20965 0.21183 0.21372 0.21710 0.22092 Alpha virt. eigenvalues -- 0.22719 0.24140 0.25063 0.25525 0.26690 Alpha virt. eigenvalues -- 0.27963 0.31778 0.31905 0.34853 0.36059 Alpha virt. eigenvalues -- 0.43123 0.44661 0.46307 0.47760 0.48207 Alpha virt. eigenvalues -- 0.48686 0.50095 0.50808 0.53567 0.53975 Alpha virt. eigenvalues -- 0.54084 0.55151 0.55650 0.55680 0.56187 Alpha virt. eigenvalues -- 0.60018 0.61361 0.61620 0.62874 0.63056 Alpha virt. eigenvalues -- 0.67280 0.67886 0.68513 0.68658 0.69272 Alpha virt. eigenvalues -- 0.71729 0.72668 0.72849 0.78367 0.80195 Alpha virt. eigenvalues -- 0.80608 0.80858 0.83012 0.85451 0.85674 Alpha virt. eigenvalues -- 0.87257 0.87627 0.87838 0.88026 0.88890 Alpha virt. eigenvalues -- 0.95764 0.97926 0.98129 1.02727 1.14702 Alpha virt. eigenvalues -- 1.15009 1.15890 1.19119 1.19773 1.25728 Alpha virt. eigenvalues -- 1.26083 1.26961 1.29309 1.33041 1.35284 Alpha virt. eigenvalues -- 1.35977 1.36186 1.37061 1.41816 1.44696 Alpha virt. eigenvalues -- 1.51349 1.56665 1.60901 1.61232 1.61739 Alpha virt. eigenvalues -- 1.63629 1.73511 1.75651 1.78912 1.79747 Alpha virt. eigenvalues -- 1.87043 2.00373 2.08089 2.21028 2.30985 Alpha virt. eigenvalues -- 2.32208 2.36030 2.37395 2.41004 2.44865 Alpha virt. eigenvalues -- 2.45892 2.52308 2.52640 2.52933 2.61249 Alpha virt. eigenvalues -- 2.61813 2.67129 2.67863 2.74440 2.75484 Alpha virt. eigenvalues -- 2.76541 2.84765 2.86147 2.86396 2.89797 Alpha virt. eigenvalues -- 2.90430 2.90976 2.94184 3.01415 3.03229 Alpha virt. eigenvalues -- 3.06568 3.10582 3.15711 3.19255 3.19972 Alpha virt. eigenvalues -- 3.24631 3.25039 3.26161 3.28759 3.32067 Alpha virt. eigenvalues -- 3.36102 3.36781 3.37118 3.39637 3.44566 Alpha virt. eigenvalues -- 3.45758 3.54782 3.55556 3.56057 3.57479 Alpha virt. eigenvalues -- 3.58168 3.59040 3.60044 3.63346 3.68109 Alpha virt. eigenvalues -- 3.72941 3.73673 3.79171 3.82546 3.86761 Alpha virt. eigenvalues -- 3.88195 3.92271 3.93179 3.96272 4.03778 Alpha virt. eigenvalues -- 4.34678 4.47268 4.52832 4.68705 4.79169 Alpha virt. eigenvalues -- 5.24376 10.07332 23.61916 24.04740 24.05777 Alpha virt. eigenvalues -- 24.08110 24.09159 24.17784 25.97926 26.35725 Alpha virt. eigenvalues -- 27.44017 216.18613 Beta occ. eigenvalues -- -102.67937 -10.61411 -10.57015 -10.56776 -10.56770 Beta occ. eigenvalues -- -10.56655 -10.56646 -9.82186 -7.54690 -7.54038 Beta occ. eigenvalues -- -7.54024 -1.00735 -0.94347 -0.86987 -0.82086 Beta occ. eigenvalues -- -0.71684 -0.67679 -0.58475 -0.54819 -0.53769 Beta occ. eigenvalues -- -0.51482 -0.47968 -0.46535 -0.43800 -0.40680 Beta occ. eigenvalues -- -0.38319 -0.33176 -0.30290 Beta virt. eigenvalues -- -0.06233 -0.00365 0.01251 0.01371 0.02460 Beta virt. eigenvalues -- 0.02852 0.05275 0.05293 0.06225 0.06744 Beta virt. eigenvalues -- 0.07322 0.08852 0.08959 0.08989 0.10496 Beta virt. eigenvalues -- 0.12572 0.13574 0.13630 0.14059 0.14401 Beta virt. eigenvalues -- 0.14635 0.15468 0.16072 0.18017 0.18541 Beta virt. eigenvalues -- 0.20880 0.21516 0.21578 0.21728 0.21759 Beta virt. eigenvalues -- 0.22136 0.22719 0.24249 0.24968 0.25313 Beta virt. eigenvalues -- 0.27138 0.27707 0.31846 0.32122 0.35523 Beta virt. eigenvalues -- 0.36990 0.43339 0.44865 0.45694 0.46330 Beta virt. eigenvalues -- 0.47773 0.48351 0.50090 0.50604 0.53642 Beta virt. eigenvalues -- 0.54194 0.54271 0.55130 0.55182 0.55401 Beta virt. eigenvalues -- 0.55933 0.59798 0.61680 0.61790 0.62278 Beta virt. eigenvalues -- 0.62885 0.66769 0.67546 0.68313 0.68765 Beta virt. eigenvalues -- 0.69116 0.70833 0.72725 0.73457 0.78367 Beta virt. eigenvalues -- 0.80218 0.80568 0.80916 0.82599 0.85041 Beta virt. eigenvalues -- 0.86267 0.86742 0.87628 0.88187 0.88329 Beta virt. eigenvalues -- 0.89349 0.95622 0.97883 0.98074 1.02578 Beta virt. eigenvalues -- 1.14032 1.15098 1.16016 1.19159 1.19839 Beta virt. eigenvalues -- 1.25675 1.26060 1.27035 1.27571 1.33413 Beta virt. eigenvalues -- 1.35081 1.35690 1.36196 1.37080 1.41433 Beta virt. eigenvalues -- 1.44889 1.51464 1.56670 1.60352 1.60969 Beta virt. eigenvalues -- 1.61719 1.63191 1.73218 1.74792 1.78958 Beta virt. eigenvalues -- 1.79757 1.85930 2.00421 2.08115 2.20803 Beta virt. eigenvalues -- 2.31248 2.32180 2.35968 2.37534 2.40982 Beta virt. eigenvalues -- 2.44765 2.45974 2.52290 2.52681 2.52928 Beta virt. eigenvalues -- 2.61403 2.61847 2.67393 2.68209 2.74797 Beta virt. eigenvalues -- 2.75486 2.76826 2.85498 2.86220 2.86241 Beta virt. eigenvalues -- 2.89764 2.90274 2.91695 2.94411 3.02330 Beta virt. eigenvalues -- 3.03866 3.07217 3.11586 3.15966 3.19849 Beta virt. eigenvalues -- 3.20402 3.25193 3.26150 3.28127 3.28496 Beta virt. eigenvalues -- 3.32803 3.37177 3.37188 3.37665 3.42586 Beta virt. eigenvalues -- 3.44796 3.46618 3.55799 3.55805 3.56723 Beta virt. eigenvalues -- 3.58356 3.58748 3.60324 3.60345 3.63731 Beta virt. eigenvalues -- 3.71404 3.73698 3.74219 3.79107 3.83191 Beta virt. eigenvalues -- 3.87443 3.89923 3.92500 3.93213 3.96308 Beta virt. eigenvalues -- 4.03794 4.36968 4.47594 4.54267 4.68428 Beta virt. eigenvalues -- 4.81085 5.25378 10.07332 23.62113 24.04726 Beta virt. eigenvalues -- 24.06242 24.08429 24.09170 24.17944 25.97899 Beta virt. eigenvalues -- 26.35726 27.44043 216.18610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.472919 -0.958197 -4.438987 -1.235691 0.138425 0.877922 2 C -0.958197 10.071558 -0.958197 -0.549447 -1.184187 -0.549447 3 C -4.438987 -0.958197 11.472919 0.877922 0.138425 -1.235691 4 C -1.235691 -0.549447 0.877922 6.040813 0.596751 0.198317 5 C 0.138425 -1.184187 0.138425 0.596751 5.476508 0.596751 6 C 0.877922 -0.549447 -1.235691 0.198317 0.596751 6.040813 7 H -0.052717 0.023188 -0.005525 0.009511 -0.033963 0.391346 8 H -0.005525 0.023188 -0.052717 0.391346 -0.033963 0.009511 9 H 0.009799 0.048204 0.290983 -0.003431 -0.006875 0.004969 10 Cl 0.401198 -0.974192 0.401198 0.052139 0.059907 0.052139 11 H 0.290983 0.048204 0.009799 0.004969 -0.006875 -0.003431 7 8 9 10 11 1 C -0.052717 -0.005525 0.009799 0.401198 0.290983 2 C 0.023188 0.023188 0.048204 -0.974192 0.048204 3 C -0.005525 -0.052717 0.290983 0.401198 0.009799 4 C 0.009511 0.391346 -0.003431 0.052139 0.004969 5 C -0.033963 -0.033963 -0.006875 0.059907 -0.006875 6 C 0.391346 0.009511 0.004969 0.052139 -0.003431 7 H 0.530509 -0.000039 0.000050 0.000015 -0.003278 8 H -0.000039 0.530509 -0.003278 0.000015 0.000050 9 H 0.000050 -0.003278 0.508194 -0.008409 -0.000048 10 Cl 0.000015 0.000015 -0.008409 17.077650 -0.008409 11 H -0.003278 0.000050 -0.000048 -0.008409 0.508194 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.188590 -0.031874 0.005403 -0.014976 -0.032051 -0.045873 2 C -0.031874 -0.034036 -0.031874 0.038073 -0.032589 0.038073 3 C 0.005403 -0.031874 0.188590 -0.045873 -0.032051 -0.014976 4 C -0.014976 0.038073 -0.045873 0.004118 -0.019298 0.033989 5 C -0.032051 -0.032589 -0.032051 -0.019298 1.041533 -0.019298 6 C -0.045873 0.038073 -0.014976 0.033989 -0.019298 0.004118 7 H -0.020133 -0.000919 -0.003234 -0.003601 -0.000796 0.019751 8 H -0.003234 -0.000919 -0.020133 0.019751 -0.000796 -0.003601 9 H -0.002239 -0.000287 -0.007533 0.002344 0.005502 0.000033 10 Cl 0.000147 0.009085 0.000147 0.000240 -0.008921 0.000240 11 H -0.007533 -0.000287 -0.002239 0.000033 0.005502 0.002344 7 8 9 10 11 1 C -0.020133 -0.003234 -0.002239 0.000147 -0.007533 2 C -0.000919 -0.000919 -0.000287 0.009085 -0.000287 3 C -0.003234 -0.020133 -0.007533 0.000147 -0.002239 4 C -0.003601 0.019751 0.002344 0.000240 0.000033 5 C -0.000796 -0.000796 0.005502 -0.008921 0.005502 6 C 0.019751 -0.003601 0.000033 0.000240 0.002344 7 H 0.023309 0.000112 0.000021 -0.000368 0.001402 8 H 0.000112 0.023309 0.001402 -0.000368 0.000021 9 H 0.000021 0.001402 0.006205 -0.000840 0.000074 10 Cl -0.000368 -0.000368 -0.000840 -0.000207 -0.000840 11 H 0.001402 0.000021 0.000074 -0.000840 0.006205 Mulliken charges and spin densities: 1 2 1 C -0.500130 0.036226 2 C 0.959325 -0.047553 3 C -0.500130 0.036226 4 C -0.383198 0.014800 5 C 0.259095 0.906737 6 C -0.383198 0.014800 7 H 0.140903 0.015543 8 H 0.140903 0.015543 9 H 0.159841 0.004681 10 Cl -0.053252 -0.001685 11 H 0.159841 0.004681 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.340289 0.040907 2 C 0.959325 -0.047553 3 C -0.340289 0.040907 4 C -0.242295 0.030344 5 C 0.259095 0.906737 6 C -0.242295 0.030344 10 Cl -0.053252 -0.001685 Electronic spatial extent (au): = 850.3106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9830 Tot= 0.9830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9567 YY= -40.5116 ZZ= -49.2047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0657 YY= 6.3794 ZZ= -2.3137 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 16.0286 XYY= 0.0000 XXY= 0.0000 XXZ= 7.4530 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0475 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.1780 YYYY= -271.6513 ZZZZ= -803.9402 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.8937 XXZZ= -153.6572 YYZZ= -167.2715 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.061606081225D+02 E-N=-2.241886372815D+03 KE= 6.892747832741D+02 Symmetry A1 KE= 5.125433615047D+02 Symmetry A2 KE= 2.205378560767D+00 Symmetry B1 KE= 5.009371313278D+01 Symmetry B2 KE= 1.244323300759D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.04752 53.42302 19.06266 17.82000 2 C(13) -0.01104 -12.41179 -4.42884 -4.14013 3 C(13) 0.04752 53.42302 19.06266 17.82000 4 C(13) 0.01599 17.97796 6.41498 5.99680 5 C(13) 0.45442 510.85317 182.28511 170.40227 6 C(13) 0.01599 17.97796 6.41498 5.99680 7 H(1) 0.01114 49.78213 17.76350 16.60553 8 H(1) 0.01114 49.78213 17.76350 16.60553 9 H(1) 0.00225 10.05013 3.58614 3.35236 10 Cl(35) 0.00509 2.23087 0.79603 0.74414 11 H(1) 0.00225 10.05013 3.58614 3.35236 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009654 -0.039477 0.049131 2 Atom -0.057107 0.021194 0.035913 3 Atom -0.009654 -0.039477 0.049131 4 Atom -0.100711 0.058520 0.042191 5 Atom -0.394383 -0.568946 0.963328 6 Atom -0.100711 0.058520 0.042191 7 Atom -0.012416 0.022292 -0.009876 8 Atom -0.012416 0.022292 -0.009876 9 Atom -0.005367 0.003105 0.002262 10 Atom -0.047714 0.006693 0.041021 11 Atom -0.005367 0.003105 0.002262 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.007563 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.007563 4 Atom 0.000000 0.000000 0.059182 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.059182 7 Atom 0.000000 0.000000 -0.007144 8 Atom 0.000000 0.000000 0.007144 9 Atom 0.000000 0.000000 0.007262 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 -0.007262 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0401 -5.383 -1.921 -1.796 0.0000 0.9964 0.0844 1 C(13) Bbb -0.0097 -1.295 -0.462 -0.432 1.0000 0.0000 0.0000 Bcc 0.0498 6.679 2.383 2.228 0.0000 -0.0844 0.9964 Baa -0.0571 -7.663 -2.734 -2.556 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0212 2.844 1.015 0.949 0.0000 1.0000 0.0000 Bcc 0.0359 4.819 1.720 1.608 0.0000 0.0000 1.0000 Baa -0.0401 -5.383 -1.921 -1.796 0.0000 0.9964 -0.0844 3 C(13) Bbb -0.0097 -1.295 -0.462 -0.432 1.0000 0.0000 0.0000 Bcc 0.0498 6.679 2.383 2.228 0.0000 0.0844 0.9964 Baa -0.1007 -13.514 -4.822 -4.508 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0094 -1.260 -0.449 -0.420 0.0000 -0.6570 0.7539 Bcc 0.1101 14.774 5.272 4.928 0.0000 0.7539 0.6570 Baa -0.5689 -76.347 -27.243 -25.467 0.0000 1.0000 0.0000 5 C(13) Bbb -0.3944 -52.922 -18.884 -17.653 1.0000 0.0000 0.0000 Bcc 0.9633 129.269 46.127 43.120 0.0000 0.0000 1.0000 Baa -0.1007 -13.514 -4.822 -4.508 1.0000 0.0000 0.0000 6 C(13) Bbb -0.0094 -1.260 -0.449 -0.420 0.0000 0.6570 0.7539 Bcc 0.1101 14.774 5.272 4.928 0.0000 0.7539 -0.6570 Baa -0.0124 -6.625 -2.364 -2.210 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0114 -6.078 -2.169 -2.027 0.0000 0.2075 0.9782 Bcc 0.0238 12.702 4.533 4.237 0.0000 0.9782 -0.2075 Baa -0.0124 -6.625 -2.364 -2.210 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0114 -6.078 -2.169 -2.027 0.0000 -0.2075 0.9782 Bcc 0.0238 12.702 4.533 4.237 0.0000 0.9782 0.2075 Baa -0.0054 -2.864 -1.022 -0.955 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 0.0000 -0.6863 0.7273 Bcc 0.0100 5.313 1.896 1.772 0.0000 0.7273 0.6863 Baa -0.0477 -2.497 -0.891 -0.833 1.0000 0.0000 0.0000 10 Cl(35) Bbb 0.0067 0.350 0.125 0.117 0.0000 1.0000 0.0000 Bcc 0.0410 2.147 0.766 0.716 0.0000 0.0000 1.0000 Baa -0.0054 -2.864 -1.022 -0.955 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 0.0000 0.6863 0.7273 Bcc 0.0100 5.313 1.896 1.772 0.0000 0.7273 -0.6863 --------------------------------------------------------------------------------- B after Tr= 0.010336 0.000000 -0.005954 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,4,B7,5,A6,6,D5,0 H,3,B8,4,A7,5,D6,0 Cl,2,B9,1,A8,6,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.38714506 B2=1.38714506 B3=1.39423441 B4=1.37087426 B5=1.39423441 B6=1.08259907 B7=1.08259907 B8=1.0821186 B9=1.74459826 B10=1.0821186 A1=121.95352122 A2=119.18857103 A3=117.244525 A4=119.18857103 A5=120.53521302 A6=122.22026199 A7=120.94365422 A8=119.02323939 A9=119.86777475 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)\C6H4Cl1(2)\ZDANOVSKAIA \23-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Chl orobenzene radical\\0,2\C,-0.0357784914,0.0000000011,-0.0360230836\C,- 0.0134698467,0.000000001,1.3509425806\C,1.175146008,0.0000000014,2.066 0396223\C,2.385263479,0.0000000018,1.3735764218\C,2.3246331107,0.00000 00018,0.0040435821\C,1.1703225316,0.0000000015,-0.7354584987\H,1.17835 55884,0.0000000015,-1.8180277674\H,3.3257799414,0.0000000021,1.9097196 26\H,1.1531588349,0.0000000013,3.1479348288\Cl,-1.5251769548,0.0000000 005,2.2217839537\H,-0.9827122084,0.0000000008,-0.5597569942\\Version=E M64L-G09RevD.01\State=2-A1\HF=-691.1226489\S2=0.76229\S2-1=0.\S2A=0.75 0067\RMSD=8.852e-09\RMSF=1.442e-04\Dipole=0.3351047,0.,-0.193042\Quadr upole=-0.1097766,-3.0227815,3.1325581,0.,2.7954759,0.\PG=C02V [C2(C1C1 Cl1),SGV(C4H4)]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 15 minutes 39.7 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 09:12:06 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-13362/124554/Gau-5992.chk" --------------------- Chlorobenzene radical --------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.0357784913,0.0000000003,-0.0360230836 C,0,-0.0134698467,0.0000000002,1.3509425806 C,0,1.1751460081,0.0000000006,2.0660396223 C,0,2.385263479,0.000000001,1.3735764218 C,0,2.3246331108,0.000000001,0.0040435821 C,0,1.1703225316,0.0000000007,-0.7354584987 H,0,1.1783555884,0.0000000007,-1.8180277674 H,0,3.3257799414,0.0000000012,1.909719626 H,0,1.1531588349,0.0000000005,3.1479348288 Cl,0,-1.5251769547,-0.0000000003,2.2217839537 H,0,-0.9827122084,0.,-0.5597569942 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3871 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3942 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0821 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3871 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.7446 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3942 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0821 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3709 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3709 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1886 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.8678 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.9437 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9535 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0232 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 119.0232 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1886 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.8678 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.9437 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.2445 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.5352 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 122.2203 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 125.1803 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 117.2445 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 120.5352 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 122.2203 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 180.0 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 -0.035778 0.000000 -0.036023 2 6 0 -0.013470 0.000000 1.350943 3 6 0 1.175146 0.000000 2.066040 4 6 0 2.385263 0.000000 1.373576 5 6 0 2.324633 0.000000 0.004044 6 6 0 1.170323 0.000000 -0.735458 7 1 0 1.178356 0.000000 -1.818028 8 1 0 3.325780 0.000000 1.909720 9 1 0 1.153159 0.000000 3.147935 10 17 0 -1.525177 0.000000 2.221784 11 1 0 -0.982712 0.000000 -0.559757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387145 0.000000 3 C 2.425903 1.387145 0.000000 4 C 2.801502 2.398840 1.394234 0.000000 5 C 2.360752 2.698307 2.360752 1.370874 0.000000 6 C 1.394234 2.398840 2.801502 2.433949 1.370874 7 H 2.156308 3.385679 3.884069 3.412179 2.152649 8 H 3.884069 3.385679 2.156308 1.082599 2.152649 9 H 3.398700 2.142476 1.082119 2.160192 3.355057 10 Cl 2.704811 1.744598 2.704811 4.001375 4.442906 11 H 1.082119 2.142476 3.398700 3.883431 3.355057 6 7 8 9 10 6 C 0.000000 7 H 1.082599 0.000000 8 H 3.412179 4.302038 0.000000 9 H 3.883431 4.966027 2.500692 0.000000 10 Cl 4.001375 4.860984 4.860984 2.833944 0.000000 11 H 2.160192 2.500692 4.966027 4.278893 2.833944 11 11 H 0.000000 Stoichiometry C6H4Cl(2) Framework group C2V[C2(CCCl),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 -1.212952 -0.236657 2 6 0 0.000000 0.000000 0.436336 3 6 0 0.000000 1.212952 -0.236657 4 6 0 0.000000 1.216975 -1.630885 5 6 0 0.000000 0.000000 -2.261971 6 6 0 0.000000 -1.216975 -1.630885 7 1 0 0.000000 -2.151019 -2.178226 8 1 0 0.000000 2.151019 -2.178226 9 1 0 0.000000 2.139446 0.322439 10 17 0 0.000000 0.000000 2.180935 11 1 0 0.000000 -2.139446 0.322439 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525685 1.6588244 1.2824668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 72 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 68 symmetry adapted basis functions of B2 symmetry. 221 basis functions, 343 primitive gaussians, 235 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 306.1606081225 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= 221 RedAO= T EigKep= 3.80D-06 NBF= 91 24 38 68 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 38 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/124554/Gau-5992.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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 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) = -691.122648860 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 221 NBasis= 221 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 221 NOA= 29 NOB= 28 NVA= 192 NVB= 193 **** Warning!!: The largest alpha MO coefficient is 0.15330491D+03 **** Warning!!: The largest beta MO coefficient is 0.16364437D+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. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.57D-14 4.17D-09 XBig12= 1.42D+02 4.75D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.57D-14 4.17D-09 XBig12= 2.37D+01 9.16D-01. 24 vectors produced by pass 2 Test12= 4.57D-14 4.17D-09 XBig12= 6.05D-01 1.72D-01. 24 vectors produced by pass 3 Test12= 4.57D-14 4.17D-09 XBig12= 1.48D-02 2.65D-02. 24 vectors produced by pass 4 Test12= 4.57D-14 4.17D-09 XBig12= 3.84D-04 5.94D-03. 24 vectors produced by pass 5 Test12= 4.57D-14 4.17D-09 XBig12= 9.15D-06 5.52D-04. 24 vectors produced by pass 6 Test12= 4.57D-14 4.17D-09 XBig12= 1.38D-07 4.73D-05. 23 vectors produced by pass 7 Test12= 4.57D-14 4.17D-09 XBig12= 1.45D-09 5.01D-06. 13 vectors produced by pass 8 Test12= 4.57D-14 4.17D-09 XBig12= 1.37D-11 5.41D-07. 12 vectors produced by pass 9 Test12= 4.57D-14 4.17D-09 XBig12= 5.70D-13 2.33D-07. 12 vectors produced by pass 10 Test12= 4.57D-14 4.17D-09 XBig12= 7.14D-14 5.75D-08. 7 vectors produced by pass 11 Test12= 4.57D-14 4.17D-09 XBig12= 3.86D-15 1.61D-08. 6 vectors produced by pass 12 Test12= 4.57D-14 4.17D-09 XBig12= 1.18D-15 6.10D-09. 3 vectors produced by pass 13 Test12= 4.57D-14 4.17D-09 XBig12= 1.24D-15 7.74D-09. 2 vectors produced by pass 14 Test12= 4.57D-14 4.17D-09 XBig12= 1.45D-15 5.96D-09. 2 vectors produced by pass 15 Test12= 4.57D-14 4.17D-09 XBig12= 1.82D-15 7.00D-09. 2 vectors produced by pass 16 Test12= 4.57D-14 4.17D-09 XBig12= 1.53D-15 7.77D-09. 2 vectors produced by pass 17 Test12= 4.57D-14 4.17D-09 XBig12= 1.26D-15 6.69D-09. 1 vectors produced by pass 18 Test12= 4.57D-14 4.17D-09 XBig12= 1.19D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 253 with 24 vectors. Isotropic polarizability for W= 0.000000 77.57 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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -102.67935 -10.61374 -10.58008 -10.56853 -10.56850 Alpha occ. eigenvalues -- -10.56654 -10.56651 -9.82186 -7.54699 -7.54024 Alpha occ. eigenvalues -- -7.54023 -1.01067 -0.95080 -0.87378 -0.83462 Alpha occ. eigenvalues -- -0.72155 -0.68728 -0.59785 -0.55616 -0.54548 Alpha occ. eigenvalues -- -0.51944 -0.48276 -0.47767 -0.44359 -0.41282 Alpha occ. eigenvalues -- -0.38344 -0.33139 -0.32064 -0.31386 Alpha virt. eigenvalues -- -0.00304 0.00277 0.01329 0.02374 0.02755 Alpha virt. eigenvalues -- 0.04646 0.05238 0.06306 0.06393 0.07129 Alpha virt. eigenvalues -- 0.08709 0.08912 0.09016 0.09722 0.12825 Alpha virt. eigenvalues -- 0.13577 0.13958 0.14062 0.14414 0.14742 Alpha virt. eigenvalues -- 0.15335 0.15890 0.17982 0.18326 0.20514 Alpha virt. eigenvalues -- 0.20965 0.21183 0.21372 0.21710 0.22092 Alpha virt. eigenvalues -- 0.22719 0.24140 0.25063 0.25525 0.26690 Alpha virt. eigenvalues -- 0.27963 0.31778 0.31905 0.34853 0.36059 Alpha virt. eigenvalues -- 0.43123 0.44661 0.46307 0.47760 0.48207 Alpha virt. eigenvalues -- 0.48686 0.50095 0.50808 0.53567 0.53975 Alpha virt. eigenvalues -- 0.54084 0.55151 0.55650 0.55680 0.56187 Alpha virt. eigenvalues -- 0.60018 0.61361 0.61620 0.62874 0.63056 Alpha virt. eigenvalues -- 0.67280 0.67886 0.68513 0.68658 0.69272 Alpha virt. eigenvalues -- 0.71729 0.72668 0.72849 0.78367 0.80195 Alpha virt. eigenvalues -- 0.80608 0.80858 0.83012 0.85451 0.85674 Alpha virt. eigenvalues -- 0.87257 0.87627 0.87838 0.88026 0.88890 Alpha virt. eigenvalues -- 0.95764 0.97926 0.98129 1.02727 1.14702 Alpha virt. eigenvalues -- 1.15009 1.15890 1.19119 1.19773 1.25728 Alpha virt. eigenvalues -- 1.26083 1.26961 1.29309 1.33041 1.35284 Alpha virt. eigenvalues -- 1.35977 1.36186 1.37061 1.41816 1.44696 Alpha virt. eigenvalues -- 1.51349 1.56665 1.60901 1.61232 1.61739 Alpha virt. eigenvalues -- 1.63629 1.73511 1.75651 1.78912 1.79747 Alpha virt. eigenvalues -- 1.87043 2.00373 2.08089 2.21028 2.30985 Alpha virt. eigenvalues -- 2.32208 2.36030 2.37395 2.41004 2.44865 Alpha virt. eigenvalues -- 2.45892 2.52308 2.52640 2.52933 2.61249 Alpha virt. eigenvalues -- 2.61813 2.67129 2.67863 2.74440 2.75484 Alpha virt. eigenvalues -- 2.76541 2.84765 2.86147 2.86396 2.89797 Alpha virt. eigenvalues -- 2.90430 2.90976 2.94184 3.01415 3.03229 Alpha virt. eigenvalues -- 3.06568 3.10582 3.15711 3.19255 3.19972 Alpha virt. eigenvalues -- 3.24631 3.25039 3.26161 3.28759 3.32067 Alpha virt. eigenvalues -- 3.36102 3.36781 3.37118 3.39637 3.44566 Alpha virt. eigenvalues -- 3.45758 3.54782 3.55556 3.56057 3.57479 Alpha virt. eigenvalues -- 3.58168 3.59040 3.60044 3.63346 3.68109 Alpha virt. eigenvalues -- 3.72941 3.73673 3.79171 3.82546 3.86761 Alpha virt. eigenvalues -- 3.88195 3.92271 3.93179 3.96272 4.03778 Alpha virt. eigenvalues -- 4.34678 4.47268 4.52832 4.68705 4.79169 Alpha virt. eigenvalues -- 5.24376 10.07332 23.61916 24.04740 24.05777 Alpha virt. eigenvalues -- 24.08110 24.09159 24.17784 25.97926 26.35725 Alpha virt. eigenvalues -- 27.44017 216.18613 Beta occ. eigenvalues -- -102.67937 -10.61411 -10.57015 -10.56776 -10.56770 Beta occ. eigenvalues -- -10.56655 -10.56646 -9.82186 -7.54690 -7.54038 Beta occ. eigenvalues -- -7.54024 -1.00735 -0.94347 -0.86987 -0.82086 Beta occ. eigenvalues -- -0.71684 -0.67679 -0.58475 -0.54819 -0.53769 Beta occ. eigenvalues -- -0.51482 -0.47968 -0.46535 -0.43800 -0.40680 Beta occ. eigenvalues -- -0.38319 -0.33176 -0.30290 Beta virt. eigenvalues -- -0.06233 -0.00365 0.01251 0.01371 0.02460 Beta virt. eigenvalues -- 0.02852 0.05275 0.05293 0.06225 0.06744 Beta virt. eigenvalues -- 0.07322 0.08852 0.08959 0.08989 0.10496 Beta virt. eigenvalues -- 0.12572 0.13574 0.13630 0.14059 0.14401 Beta virt. eigenvalues -- 0.14635 0.15468 0.16072 0.18017 0.18541 Beta virt. eigenvalues -- 0.20880 0.21516 0.21578 0.21728 0.21759 Beta virt. eigenvalues -- 0.22136 0.22719 0.24249 0.24968 0.25313 Beta virt. eigenvalues -- 0.27138 0.27707 0.31846 0.32122 0.35523 Beta virt. eigenvalues -- 0.36990 0.43339 0.44865 0.45694 0.46330 Beta virt. eigenvalues -- 0.47773 0.48351 0.50090 0.50604 0.53642 Beta virt. eigenvalues -- 0.54194 0.54271 0.55130 0.55182 0.55401 Beta virt. eigenvalues -- 0.55933 0.59798 0.61680 0.61790 0.62278 Beta virt. eigenvalues -- 0.62885 0.66769 0.67546 0.68313 0.68765 Beta virt. eigenvalues -- 0.69116 0.70833 0.72725 0.73457 0.78367 Beta virt. eigenvalues -- 0.80218 0.80568 0.80916 0.82599 0.85041 Beta virt. eigenvalues -- 0.86267 0.86742 0.87628 0.88187 0.88329 Beta virt. eigenvalues -- 0.89349 0.95622 0.97883 0.98074 1.02578 Beta virt. eigenvalues -- 1.14032 1.15098 1.16016 1.19159 1.19839 Beta virt. eigenvalues -- 1.25675 1.26060 1.27035 1.27571 1.33413 Beta virt. eigenvalues -- 1.35081 1.35690 1.36196 1.37080 1.41433 Beta virt. eigenvalues -- 1.44889 1.51464 1.56670 1.60352 1.60969 Beta virt. eigenvalues -- 1.61719 1.63191 1.73218 1.74792 1.78958 Beta virt. eigenvalues -- 1.79757 1.85930 2.00421 2.08115 2.20803 Beta virt. eigenvalues -- 2.31248 2.32180 2.35968 2.37534 2.40982 Beta virt. eigenvalues -- 2.44765 2.45974 2.52290 2.52681 2.52928 Beta virt. eigenvalues -- 2.61403 2.61847 2.67393 2.68209 2.74797 Beta virt. eigenvalues -- 2.75486 2.76826 2.85498 2.86220 2.86241 Beta virt. eigenvalues -- 2.89764 2.90274 2.91695 2.94411 3.02330 Beta virt. eigenvalues -- 3.03866 3.07217 3.11586 3.15966 3.19849 Beta virt. eigenvalues -- 3.20402 3.25193 3.26150 3.28127 3.28496 Beta virt. eigenvalues -- 3.32803 3.37177 3.37188 3.37665 3.42586 Beta virt. eigenvalues -- 3.44796 3.46618 3.55799 3.55805 3.56723 Beta virt. eigenvalues -- 3.58356 3.58748 3.60324 3.60345 3.63731 Beta virt. eigenvalues -- 3.71404 3.73698 3.74219 3.79107 3.83191 Beta virt. eigenvalues -- 3.87443 3.89923 3.92500 3.93213 3.96308 Beta virt. eigenvalues -- 4.03794 4.36968 4.47594 4.54267 4.68428 Beta virt. eigenvalues -- 4.81085 5.25378 10.07332 23.62113 24.04726 Beta virt. eigenvalues -- 24.06242 24.08429 24.09170 24.17944 25.97899 Beta virt. eigenvalues -- 26.35726 27.44043 216.18610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.472920 -0.958197 -4.438987 -1.235691 0.138425 0.877922 2 C -0.958197 10.071558 -0.958197 -0.549447 -1.184187 -0.549447 3 C -4.438987 -0.958197 11.472920 0.877922 0.138425 -1.235691 4 C -1.235691 -0.549447 0.877922 6.040812 0.596751 0.198317 5 C 0.138425 -1.184187 0.138425 0.596751 5.476508 0.596751 6 C 0.877922 -0.549447 -1.235691 0.198317 0.596751 6.040812 7 H -0.052717 0.023188 -0.005525 0.009511 -0.033963 0.391346 8 H -0.005525 0.023188 -0.052717 0.391346 -0.033963 0.009511 9 H 0.009799 0.048204 0.290983 -0.003431 -0.006875 0.004969 10 Cl 0.401198 -0.974192 0.401198 0.052139 0.059907 0.052139 11 H 0.290983 0.048204 0.009799 0.004969 -0.006875 -0.003431 7 8 9 10 11 1 C -0.052717 -0.005525 0.009799 0.401198 0.290983 2 C 0.023188 0.023188 0.048204 -0.974192 0.048204 3 C -0.005525 -0.052717 0.290983 0.401198 0.009799 4 C 0.009511 0.391346 -0.003431 0.052139 0.004969 5 C -0.033963 -0.033963 -0.006875 0.059907 -0.006875 6 C 0.391346 0.009511 0.004969 0.052139 -0.003431 7 H 0.530509 -0.000039 0.000050 0.000015 -0.003278 8 H -0.000039 0.530509 -0.003278 0.000015 0.000050 9 H 0.000050 -0.003278 0.508194 -0.008409 -0.000048 10 Cl 0.000015 0.000015 -0.008409 17.077650 -0.008409 11 H -0.003278 0.000050 -0.000048 -0.008409 0.508194 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.188590 -0.031874 0.005403 -0.014976 -0.032051 -0.045873 2 C -0.031874 -0.034036 -0.031874 0.038073 -0.032589 0.038073 3 C 0.005403 -0.031874 0.188590 -0.045873 -0.032051 -0.014976 4 C -0.014976 0.038073 -0.045873 0.004118 -0.019298 0.033989 5 C -0.032051 -0.032589 -0.032051 -0.019298 1.041533 -0.019298 6 C -0.045873 0.038073 -0.014976 0.033989 -0.019298 0.004118 7 H -0.020133 -0.000919 -0.003234 -0.003601 -0.000796 0.019751 8 H -0.003234 -0.000919 -0.020133 0.019751 -0.000796 -0.003601 9 H -0.002239 -0.000287 -0.007533 0.002344 0.005502 0.000033 10 Cl 0.000147 0.009085 0.000147 0.000240 -0.008921 0.000240 11 H -0.007533 -0.000287 -0.002239 0.000033 0.005502 0.002344 7 8 9 10 11 1 C -0.020133 -0.003234 -0.002239 0.000147 -0.007533 2 C -0.000919 -0.000919 -0.000287 0.009085 -0.000287 3 C -0.003234 -0.020133 -0.007533 0.000147 -0.002239 4 C -0.003601 0.019751 0.002344 0.000240 0.000033 5 C -0.000796 -0.000796 0.005502 -0.008921 0.005502 6 C 0.019751 -0.003601 0.000033 0.000240 0.002344 7 H 0.023309 0.000112 0.000021 -0.000368 0.001402 8 H 0.000112 0.023309 0.001402 -0.000368 0.000021 9 H 0.000021 0.001402 0.006205 -0.000840 0.000074 10 Cl -0.000368 -0.000368 -0.000840 -0.000207 -0.000840 11 H 0.001402 0.000021 0.000074 -0.000840 0.006205 Mulliken charges and spin densities: 1 2 1 C -0.500130 0.036226 2 C 0.959325 -0.047553 3 C -0.500130 0.036226 4 C -0.383198 0.014800 5 C 0.259095 0.906737 6 C -0.383198 0.014800 7 H 0.140903 0.015543 8 H 0.140903 0.015543 9 H 0.159841 0.004681 10 Cl -0.053252 -0.001685 11 H 0.159841 0.004681 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.340289 0.040907 2 C 0.959325 -0.047553 3 C -0.340289 0.040907 4 C -0.242295 0.030344 5 C 0.259095 0.906737 6 C -0.242295 0.030344 10 Cl -0.053252 -0.001685 APT charges: 1 1 C -0.101811 2 C 0.361774 3 C -0.101811 4 C -0.031070 5 C -0.081324 6 C -0.031070 7 H 0.074527 8 H 0.074527 9 H 0.071812 10 Cl -0.307365 11 H 0.071812 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029999 2 C 0.361774 3 C -0.029999 4 C 0.043457 5 C -0.081324 6 C 0.043457 10 Cl -0.307365 Electronic spatial extent (au): = 850.3106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9830 Tot= 0.9830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9567 YY= -40.5116 ZZ= -49.2047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0657 YY= 6.3794 ZZ= -2.3137 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 16.0286 XYY= 0.0000 XXY= 0.0000 XXZ= 7.4530 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0475 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.1780 YYYY= -271.6513 ZZZZ= -803.9402 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.8937 XXZZ= -153.6572 YYZZ= -167.2715 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.061606081225D+02 E-N=-2.241886372564D+03 KE= 6.892747832090D+02 Symmetry A1 KE= 5.125433614802D+02 Symmetry A2 KE= 2.205378549225D+00 Symmetry B1 KE= 5.009371312828D+01 Symmetry B2 KE= 1.244323300513D+02 Exact polarizability: 47.548 0.000 83.140 0.000 0.000 102.026 Approx polarizability: 64.131 0.000 114.379 0.000 0.000 126.843 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.04752 53.42300 19.06265 17.81999 2 C(13) -0.01104 -12.41180 -4.42884 -4.14013 3 C(13) 0.04752 53.42300 19.06265 17.81999 4 C(13) 0.01599 17.97796 6.41498 5.99680 5 C(13) 0.45442 510.85318 182.28511 170.40228 6 C(13) 0.01599 17.97796 6.41498 5.99680 7 H(1) 0.01114 49.78213 17.76350 16.60553 8 H(1) 0.01114 49.78213 17.76350 16.60553 9 H(1) 0.00225 10.05015 3.58614 3.35237 10 Cl(35) 0.00509 2.23086 0.79603 0.74414 11 H(1) 0.00225 10.05015 3.58614 3.35237 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009654 -0.039477 0.049131 2 Atom -0.057107 0.021194 0.035913 3 Atom -0.009654 -0.039477 0.049131 4 Atom -0.100711 0.058520 0.042191 5 Atom -0.394383 -0.568946 0.963328 6 Atom -0.100711 0.058520 0.042191 7 Atom -0.012416 0.022292 -0.009876 8 Atom -0.012416 0.022292 -0.009876 9 Atom -0.005367 0.003105 0.002262 10 Atom -0.047714 0.006693 0.041021 11 Atom -0.005367 0.003105 0.002262 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.007563 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.007563 4 Atom 0.000000 0.000000 0.059182 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.059182 7 Atom 0.000000 0.000000 -0.007144 8 Atom 0.000000 0.000000 0.007144 9 Atom 0.000000 0.000000 0.007262 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 -0.007262 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0401 -5.383 -1.921 -1.796 0.0000 0.9964 0.0844 1 C(13) Bbb -0.0097 -1.295 -0.462 -0.432 1.0000 0.0000 0.0000 Bcc 0.0498 6.679 2.383 2.228 0.0000 -0.0844 0.9964 Baa -0.0571 -7.663 -2.734 -2.556 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0212 2.844 1.015 0.949 0.0000 1.0000 0.0000 Bcc 0.0359 4.819 1.720 1.608 0.0000 0.0000 1.0000 Baa -0.0401 -5.383 -1.921 -1.796 0.0000 0.9964 -0.0844 3 C(13) Bbb -0.0097 -1.295 -0.462 -0.432 1.0000 0.0000 0.0000 Bcc 0.0498 6.679 2.383 2.228 0.0000 0.0844 0.9964 Baa -0.1007 -13.514 -4.822 -4.508 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0094 -1.260 -0.449 -0.420 0.0000 -0.6570 0.7539 Bcc 0.1101 14.774 5.272 4.928 0.0000 0.7539 0.6570 Baa -0.5689 -76.347 -27.243 -25.467 0.0000 1.0000 0.0000 5 C(13) Bbb -0.3944 -52.922 -18.884 -17.653 1.0000 0.0000 0.0000 Bcc 0.9633 129.269 46.127 43.120 0.0000 0.0000 1.0000 Baa -0.1007 -13.514 -4.822 -4.508 1.0000 0.0000 0.0000 6 C(13) Bbb -0.0094 -1.260 -0.449 -0.420 0.0000 0.6570 0.7539 Bcc 0.1101 14.774 5.272 4.928 0.0000 0.7539 -0.6570 Baa -0.0124 -6.625 -2.364 -2.210 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0114 -6.078 -2.169 -2.027 0.0000 0.2075 0.9782 Bcc 0.0238 12.702 4.533 4.237 0.0000 0.9782 -0.2075 Baa -0.0124 -6.625 -2.364 -2.210 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0114 -6.078 -2.169 -2.027 0.0000 -0.2075 0.9782 Bcc 0.0238 12.702 4.533 4.237 0.0000 0.9782 0.2075 Baa -0.0054 -2.864 -1.022 -0.955 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 0.0000 -0.6863 0.7273 Bcc 0.0100 5.313 1.896 1.772 0.0000 0.7273 0.6863 Baa -0.0477 -2.497 -0.891 -0.833 1.0000 0.0000 0.0000 10 Cl(35) Bbb 0.0067 0.350 0.125 0.117 0.0000 1.0000 0.0000 Bcc 0.0410 2.147 0.766 0.716 0.0000 0.0000 1.0000 Baa -0.0054 -2.864 -1.022 -0.955 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 0.0000 0.6863 0.7273 Bcc 0.0100 5.313 1.896 1.772 0.0000 0.7273 -0.6863 --------------------------------------------------------------------------------- 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 --- -10.9626 -0.0047 -0.0033 -0.0031 18.3603 51.6991 Low frequencies --- 204.0523 300.2441 412.3083 Diagonal vibrational polarizability: 5.0654225 0.2779370 3.7181290 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 B1 B2 A2 Frequencies -- 204.0414 300.2405 412.3003 Red. masses -- 7.4775 5.9369 2.8532 Frc consts -- 0.1834 0.3153 0.2858 IR Inten -- 0.1170 0.2816 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.00 0.00 0.00 0.23 0.14 -0.21 0.00 0.00 2 6 0.35 0.00 0.00 0.00 0.29 0.00 0.00 0.00 0.00 3 6 0.33 0.00 0.00 0.00 0.23 -0.14 0.21 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 -0.03 -0.17 -0.20 0.00 0.00 5 6 -0.37 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 6 6 -0.07 0.00 0.00 0.00 -0.03 0.17 0.20 0.00 0.00 7 1 -0.21 0.00 0.00 0.00 -0.12 0.33 0.47 0.00 0.00 8 1 -0.21 0.00 0.00 0.00 -0.12 -0.33 -0.47 0.00 0.00 9 1 0.44 0.00 0.00 0.00 0.33 -0.30 0.45 0.00 0.00 10 17 -0.18 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 11 1 0.44 0.00 0.00 0.00 0.33 0.30 -0.45 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 426.6033 476.4308 611.6617 Red. masses -- 13.1848 3.1381 6.9947 Frc consts -- 1.4137 0.4197 1.5419 IR Inten -- 1.7156 19.7237 0.1253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.20 -0.03 0.00 0.00 0.00 0.21 -0.26 2 6 0.00 0.00 -0.09 0.29 0.00 0.00 0.00 0.14 0.00 3 6 0.00 0.11 0.20 -0.03 0.00 0.00 0.00 0.21 0.26 4 6 0.00 0.10 0.26 -0.13 0.00 0.00 0.00 -0.25 0.28 5 6 0.00 0.00 0.44 0.27 0.00 0.00 0.00 -0.14 0.00 6 6 0.00 -0.10 0.26 -0.13 0.00 0.00 0.00 -0.25 -0.28 7 1 0.00 -0.02 0.12 -0.52 0.00 0.00 0.00 -0.33 -0.13 8 1 0.00 0.02 0.12 -0.52 0.00 0.00 0.00 -0.33 0.13 9 1 0.00 -0.01 0.39 -0.36 0.00 0.00 0.00 0.29 0.13 10 17 0.00 0.00 -0.46 -0.02 0.00 0.00 0.00 0.03 0.00 11 1 0.00 0.01 0.39 -0.36 0.00 0.00 0.00 0.29 -0.13 7 8 9 B1 A1 B1 Frequencies -- 710.7047 712.3609 812.6893 Red. masses -- 3.3244 7.0056 1.4357 Frc consts -- 0.9893 2.0946 0.5587 IR Inten -- 0.6051 27.8336 63.3901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.00 0.00 0.23 0.10 0.07 0.00 0.00 2 6 0.26 0.00 0.00 0.00 0.00 0.27 -0.11 0.00 0.00 3 6 -0.15 0.00 0.00 0.00 -0.23 0.10 0.07 0.00 0.00 4 6 0.16 0.00 0.00 0.00 -0.26 0.11 0.08 0.00 0.00 5 6 -0.21 0.00 0.00 0.00 0.00 -0.36 -0.05 0.00 0.00 6 6 0.16 0.00 0.00 0.00 0.26 0.11 0.08 0.00 0.00 7 1 0.24 0.00 0.00 0.00 0.05 0.47 -0.58 0.00 0.00 8 1 0.24 0.00 0.00 0.00 -0.05 0.47 -0.58 0.00 0.00 9 1 -0.58 0.00 0.00 0.00 -0.11 -0.11 -0.37 0.00 0.00 10 17 -0.01 0.00 0.00 0.00 0.00 -0.14 0.01 0.00 0.00 11 1 -0.58 0.00 0.00 0.00 0.11 -0.11 -0.37 0.00 0.00 10 11 12 A2 B1 A2 Frequencies -- 829.6655 968.6143 982.0337 Red. masses -- 1.2458 1.4038 1.3773 Frc consts -- 0.5053 0.7760 0.7826 IR Inten -- 0.0000 1.2639 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 4 6 0.08 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 7 1 0.52 0.00 0.00 0.42 0.00 0.00 0.46 0.00 0.00 8 1 -0.52 0.00 0.00 0.42 0.00 0.00 -0.46 0.00 0.00 9 1 -0.47 0.00 0.00 -0.56 0.00 0.00 0.52 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.47 0.00 0.00 -0.56 0.00 0.00 -0.52 0.00 0.00 13 14 15 A1 A1 B2 Frequencies -- 1001.5671 1063.9475 1108.3190 Red. masses -- 7.5409 2.1472 1.3589 Frc consts -- 4.4569 1.4320 0.9835 IR Inten -- 8.9934 8.3809 4.7576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.38 -0.18 0.00 0.03 0.05 0.00 -0.02 0.09 2 6 0.00 0.00 0.21 0.00 0.00 0.01 0.00 0.02 0.00 3 6 0.00 -0.38 -0.18 0.00 -0.03 0.05 0.00 -0.02 -0.09 4 6 0.00 0.10 -0.07 0.00 0.19 -0.03 0.00 -0.02 0.08 5 6 0.00 0.00 0.40 0.00 0.00 -0.15 0.00 0.01 0.00 6 6 0.00 -0.10 -0.07 0.00 -0.19 -0.03 0.00 -0.02 -0.08 7 1 0.00 -0.13 0.00 0.00 -0.41 0.33 0.00 0.19 -0.46 8 1 0.00 0.13 0.00 0.00 0.41 0.33 0.00 0.19 0.46 9 1 0.00 -0.36 -0.23 0.00 -0.21 0.35 0.00 0.19 -0.45 10 17 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.36 -0.23 0.00 0.21 0.35 0.00 0.19 0.45 16 17 18 A1 A1 B2 Frequencies -- 1120.0080 1181.5050 1297.9792 Red. masses -- 3.9136 1.1301 2.0506 Frc consts -- 2.8925 0.9295 2.0355 IR Inten -- 43.8710 0.3251 0.0448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.06 0.00 -0.04 -0.05 0.00 -0.05 -0.07 2 6 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.20 0.00 3 6 0.00 0.11 0.06 0.00 0.04 -0.05 0.00 -0.05 0.07 4 6 0.00 0.10 -0.12 0.00 0.02 0.04 0.00 -0.07 -0.12 5 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.02 0.00 6 6 0.00 -0.10 -0.12 0.00 -0.02 0.04 0.00 -0.07 0.12 7 1 0.00 0.06 -0.42 0.00 -0.23 0.41 0.00 0.30 -0.51 8 1 0.00 -0.06 -0.42 0.00 0.23 0.41 0.00 0.30 0.51 9 1 0.00 0.34 -0.28 0.00 0.27 -0.44 0.00 -0.17 0.27 10 17 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.34 -0.28 0.00 -0.27 -0.44 0.00 -0.17 -0.27 19 20 21 B2 B2 A1 Frequencies -- 1315.3421 1406.8555 1497.8683 Red. masses -- 2.1980 3.0915 2.2966 Frc consts -- 2.2405 3.6051 3.0359 IR Inten -- 0.5856 5.1552 29.5398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.11 0.00 -0.07 0.16 0.00 0.10 0.05 2 6 0.00 0.07 0.00 0.00 0.23 0.00 0.00 0.00 -0.11 3 6 0.00 -0.10 0.11 0.00 -0.07 -0.16 0.00 -0.10 0.05 4 6 0.00 -0.05 -0.05 0.00 -0.07 0.13 0.00 0.13 0.13 5 6 0.00 0.22 0.00 0.00 0.18 0.00 0.00 0.00 -0.12 6 6 0.00 -0.05 0.05 0.00 -0.07 -0.13 0.00 -0.13 0.13 7 1 0.00 -0.20 0.30 0.00 -0.29 0.22 0.00 0.20 -0.46 8 1 0.00 -0.20 -0.30 0.00 -0.29 -0.22 0.00 -0.20 -0.46 9 1 0.00 0.26 -0.50 0.00 -0.40 0.34 0.00 0.15 -0.41 10 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 11 1 0.00 0.26 0.50 0.00 -0.40 -0.34 0.00 -0.15 -0.41 22 23 24 A1 B2 B2 Frequencies -- 1609.3002 1661.4321 3195.0622 Red. masses -- 5.7128 8.0186 1.0879 Frc consts -- 8.7171 13.0410 6.5436 IR Inten -- 23.6762 0.0114 0.2256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.32 0.00 0.23 0.11 0.00 0.02 -0.01 2 6 0.00 0.00 -0.21 0.00 -0.38 0.00 0.00 0.00 0.00 3 6 0.00 -0.11 0.32 0.00 0.23 -0.11 0.00 0.02 0.01 4 6 0.00 -0.06 -0.26 0.00 -0.26 -0.13 0.00 -0.05 0.03 5 6 0.00 0.00 0.12 0.00 0.43 0.00 0.00 0.00 0.00 6 6 0.00 0.06 -0.26 0.00 -0.26 0.13 0.00 -0.05 -0.03 7 1 0.00 -0.19 0.13 0.00 -0.02 -0.32 0.00 0.58 0.34 8 1 0.00 0.19 0.13 0.00 -0.02 0.32 0.00 0.58 -0.34 9 1 0.00 0.30 -0.37 0.00 0.02 0.28 0.00 -0.19 -0.11 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.30 -0.37 0.00 0.02 -0.28 0.00 -0.19 0.11 25 26 27 A1 B2 A1 Frequencies -- 3195.1465 3214.5909 3215.5134 Red. masses -- 1.0894 1.0946 1.0956 Frc consts -- 6.5528 6.6643 6.6744 IR Inten -- 0.0269 0.0071 0.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.05 -0.03 0.00 0.05 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 -0.05 -0.03 4 6 0.00 0.05 -0.03 0.00 0.02 -0.01 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 -0.03 0.00 0.02 0.01 0.00 0.02 0.01 7 1 0.00 0.56 0.33 0.00 -0.18 -0.11 0.00 -0.23 -0.13 8 1 0.00 -0.56 0.33 0.00 -0.18 0.11 0.00 0.23 -0.13 9 1 0.00 0.23 0.13 0.00 -0.58 -0.34 0.00 0.56 0.33 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.23 0.13 0.00 -0.58 0.34 0.00 -0.56 0.33 ------------------- - 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 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 111.00015 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.278081087.963991407.24207 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27128 0.07961 0.06155 Rotational constants (GHZ): 5.65257 1.65882 1.28247 Zero-point vibrational energy 206545.9 (Joules/Mol) 49.36566 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 293.57 431.98 593.21 613.79 685.48 (Kelvin) 880.04 1022.54 1024.93 1169.28 1193.70 1393.62 1412.93 1441.03 1530.78 1594.62 1611.44 1699.92 1867.50 1892.48 2024.15 2155.10 2315.42 2390.43 4596.98 4597.10 4625.07 4626.40 Zero-point correction= 0.078669 (Hartree/Particle) Thermal correction to Energy= 0.084066 Thermal correction to Enthalpy= 0.085010 Thermal correction to Gibbs Free Energy= 0.049015 Sum of electronic and zero-point Energies= -691.043980 Sum of electronic and thermal Energies= -691.038583 Sum of electronic and thermal Enthalpies= -691.037638 Sum of electronic and thermal Free Energies= -691.073634 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.752 20.296 75.759 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.029 Rotational 0.889 2.981 26.305 Vibrational 50.975 14.334 8.047 Vibration 1 0.640 1.834 2.096 Vibration 2 0.693 1.673 1.416 Vibration 3 0.776 1.444 0.919 Vibration 4 0.788 1.412 0.870 Vibration 5 0.833 1.302 0.720 Vibration 6 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.284904D-22 -22.545302 -51.912476 Total V=0 0.436452D+14 13.639936 31.407114 Vib (Bot) 0.247648D-35 -35.606165 -81.986225 Vib (Bot) 1 0.975707D+00 -0.010681 -0.024593 Vib (Bot) 2 0.633329D+00 -0.198370 -0.456765 Vib (Bot) 3 0.428370D+00 -0.368180 -0.847767 Vib (Bot) 4 0.409513D+00 -0.387733 -0.892787 Vib (Bot) 5 0.352113D+00 -0.453317 -1.043802 Vib (Bot) 6 0.241189D+00 -0.617642 -1.422174 Vib (V=0) 0.379379D+01 0.579073 1.333366 Vib (V=0) 1 0.159636D+01 0.203131 0.467726 Vib (V=0) 2 0.130691D+01 0.116246 0.267667 Vib (V=0) 3 0.115841D+01 0.063862 0.147047 Vib (V=0) 4 0.114630D+01 0.059297 0.136537 Vib (V=0) 5 0.111154D+01 0.045926 0.105748 Vib (V=0) 6 0.105513D+01 0.023307 0.053666 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.459664D+08 7.662441 17.643421 Rotational 0.125139D+06 5.097393 11.737180 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073465 0.000000000 0.000099894 2 6 0.000533090 0.000000000 -0.000307095 3 6 -0.000123270 0.000000000 0.000013438 4 6 -0.000162206 0.000000000 -0.000231520 5 6 -0.000091714 0.000000000 0.000052833 6 6 0.000118905 0.000000000 0.000256464 7 1 -0.000002599 0.000000000 -0.000073517 8 1 0.000062293 0.000000000 0.000039129 9 1 0.000013654 0.000000000 0.000018128 10 17 -0.000265856 0.000000000 0.000153150 11 1 -0.000008833 0.000000000 -0.000020906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533090 RMS 0.000144207 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000306813 RMS 0.000071365 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 --- 0.01799 0.01830 0.01983 0.02603 0.02655 Eigenvalues --- 0.03200 0.03308 0.03500 0.10658 0.10852 Eigenvalues --- 0.11359 0.12112 0.16887 0.17199 0.19389 Eigenvalues --- 0.19600 0.27185 0.27369 0.35910 0.36024 Eigenvalues --- 0.36393 0.36492 0.42702 0.43512 0.47644 Eigenvalues --- 0.49121 0.53285 Angle between quadratic step and forces= 24.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018464 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.39D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62132 -0.00015 0.00000 -0.00039 -0.00039 2.62093 R2 2.63472 -0.00004 0.00000 -0.00001 -0.00001 2.63471 R3 2.04491 0.00002 0.00000 0.00001 0.00001 2.04492 R4 2.62132 -0.00015 0.00000 -0.00039 -0.00039 2.62093 R5 3.29681 0.00031 0.00000 0.00153 0.00153 3.29835 R6 2.63472 -0.00004 0.00000 -0.00001 -0.00001 2.63471 R7 2.04491 0.00002 0.00000 0.00001 0.00001 2.04492 R8 2.59058 -0.00017 0.00000 -0.00034 -0.00034 2.59024 R9 2.04582 0.00007 0.00000 0.00023 0.00023 2.04604 R10 2.59058 -0.00017 0.00000 -0.00034 -0.00034 2.59024 R11 2.04582 0.00007 0.00000 0.00023 0.00023 2.04604 A1 2.08023 -0.00007 0.00000 -0.00050 -0.00050 2.07973 A2 2.09209 0.00005 0.00000 0.00038 0.00038 2.09247 A3 2.11086 0.00002 0.00000 0.00012 0.00012 2.11098 A4 2.12849 0.00008 0.00000 0.00068 0.00068 2.12917 A5 2.07735 -0.00004 0.00000 -0.00034 -0.00034 2.07701 A6 2.07735 -0.00004 0.00000 -0.00034 -0.00034 2.07701 A7 2.08023 -0.00007 0.00000 -0.00050 -0.00050 2.07973 A8 2.09209 0.00005 0.00000 0.00038 0.00038 2.09247 A9 2.11086 0.00002 0.00000 0.00012 0.00012 2.11098 A10 2.04630 0.00004 0.00000 0.00018 0.00018 2.04649 A11 2.10374 -0.00002 0.00000 -0.00014 -0.00014 2.10360 A12 2.13315 -0.00002 0.00000 -0.00005 -0.00005 2.13310 A13 2.18481 -0.00002 0.00000 -0.00005 -0.00005 2.18476 A14 2.04630 0.00004 0.00000 0.00018 0.00018 2.04649 A15 2.10374 -0.00002 0.00000 -0.00014 -0.00014 2.10360 A16 2.13315 -0.00002 0.00000 -0.00005 -0.00005 2.13310 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-4.771985D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3871 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0821 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3871 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.7446 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3709 -DE/DX = -0.0002 ! ! R9 R(4,8) 1.0826 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3709 -DE/DX = -0.0002 ! ! R11 R(6,7) 1.0826 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.1886 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 119.8678 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.9437 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9535 -DE/DX = 0.0001 ! ! A5 A(1,2,10) 119.0232 -DE/DX = 0.0 ! ! A6 A(3,2,10) 119.0232 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1886 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 119.8678 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.9437 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2445 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.5352 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.2203 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.1803 -DE/DX = 0.0 ! ! A14 A(1,6,5) 117.2445 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.5352 -DE/DX = 0.0 ! ! A16 A(5,6,7) 122.2203 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-14\Freq\UM062X\6-311+G(2d,p)\C6H4Cl1(2)\ZDANOVSKAIA \23-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X /6-311+G(2d,p) Freq\\Chlorobenzene radical\\0,2\C,-0.0357784913,0.0000 000003,-0.0360230836\C,-0.0134698467,0.0000000002,1.3509425806\C,1.175 1460081,0.0000000006,2.0660396223\C,2.385263479,0.000000001,1.37357642 18\C,2.3246331108,0.000000001,0.0040435821\C,1.1703225316,0.0000000007 ,-0.7354584987\H,1.1783555884,0.0000000007,-1.8180277674\H,3.325779941 4,0.0000000012,1.909719626\H,1.1531588349,0.0000000005,3.1479348288\Cl ,-1.5251769547,-0.0000000003,2.2217839537\H,-0.9827122084,0.,-0.559756 9942\\Version=EM64L-G09RevD.01\State=2-A1\HF=-691.1226489\S2=0.76229\S 2-1=0.\S2A=0.750067\RMSD=2.430e-09\RMSF=1.442e-04\ZeroPoint=0.0786692\ 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seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 09:14:26 2017.