Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567364/Gau-13812.inp" -scrdir="/scratch/webmo-5066/567364/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13813. 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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ 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=16,6=1,11=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=16,6=1,11=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; ------------------------------- 4-fluoro-bromobenzene (C6H4FBr) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 Br 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 F 1 B11 2 A10 3 D9 0 Variables: B1 1.38711 B2 1.39481 B3 1.3935 B4 1.3935 B5 1.38711 B6 1.08443 B7 1.08401 B8 1.89702 B9 1.08401 B10 1.08443 B11 1.35129 A1 118.86289 A2 119.63116 A3 120.88474 A4 122.12717 A5 119.8318 A6 120.24713 A7 119.55763 A8 120.12171 A9 119.8318 A10 118.93642 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3871 estimate D2E/DX2 ! ! R2 R(1,6) 1.3871 estimate D2E/DX2 ! ! R3 R(1,12) 1.3513 estimate D2E/DX2 ! ! R4 R(2,3) 1.3948 estimate D2E/DX2 ! ! R5 R(2,11) 1.0844 estimate D2E/DX2 ! ! R6 R(3,4) 1.3935 estimate D2E/DX2 ! ! R7 R(3,10) 1.084 estimate D2E/DX2 ! ! R8 R(4,5) 1.3935 estimate D2E/DX2 ! ! R9 R(4,9) 1.897 estimate D2E/DX2 ! ! R10 R(5,6) 1.3948 estimate D2E/DX2 ! ! R11 R(5,8) 1.084 estimate D2E/DX2 ! ! R12 R(6,7) 1.0844 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1272 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.9364 estimate D2E/DX2 ! ! A3 A(6,1,12) 118.9364 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8629 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.8318 estimate D2E/DX2 ! ! A6 A(3,2,11) 121.3053 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6312 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1217 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.2471 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8847 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.5576 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.5576 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.6312 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.2471 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.1217 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.8629 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.8318 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.3053 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.387113 3 6 0 1.221545 0.000000 2.060410 4 6 0 2.409625 0.000000 1.332184 5 6 0 2.394517 0.000000 -0.061237 6 6 0 1.174704 0.000000 -0.737667 7 1 0 1.131271 0.000000 -1.821232 8 1 0 3.324976 0.000000 -0.617407 9 35 0 4.069816 0.000000 2.250036 10 1 0 1.245359 0.000000 3.144159 11 1 0 -0.940736 0.000000 1.926571 12 9 0 -1.182591 0.000000 -0.653806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387113 0.000000 3 C 2.395300 1.394812 0.000000 4 C 2.753363 2.410251 1.393503 0.000000 5 C 2.395300 2.798469 2.424304 1.393503 0.000000 6 C 1.387113 2.427884 2.798469 2.410252 1.394812 7 H 2.143982 3.401948 3.882692 3.402678 2.166419 8 H 3.381812 3.882469 3.405162 2.153780 1.084010 9 Br 4.650383 4.160293 2.854576 1.897020 2.854576 10 H 3.381812 2.153632 1.084010 2.153780 3.405162 11 H 2.143982 1.084435 2.166419 3.402678 3.882691 12 F 1.351290 2.358787 3.625857 4.104653 3.625857 6 7 8 9 10 6 C 0.000000 7 H 1.084435 0.000000 8 H 2.153632 2.502306 0.000000 9 Br 4.160293 5.020982 2.962602 0.000000 10 H 3.882469 4.966701 4.298160 2.962602 0.000000 11 H 3.401948 4.282434 4.966701 5.020982 2.502305 12 F 2.358787 2.591687 4.507714 6.001673 4.507714 11 12 11 H 0.000000 12 F 2.591687 0.000000 Stoichiometry C6H4BrF Framework group C2V[C2(FCCBr),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -2.445322 2 6 0 0.000000 -1.213942 -1.774183 3 6 0 0.000000 -1.212152 -0.379372 4 6 0 0.000000 0.000000 0.308041 5 6 0 0.000000 1.212152 -0.379372 6 6 0 0.000000 1.213942 -1.774183 7 1 0 0.000000 2.141217 -2.336464 8 1 0 0.000000 2.149080 0.165829 9 35 0 0.000000 0.000000 2.205061 10 1 0 0.000000 -2.149080 0.165829 11 1 0 0.000000 -2.141217 -2.336464 12 9 0 0.000000 0.000000 -3.796612 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6668295 0.6176846 0.5569744 Standard basis: CC-pVTZ (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 65 symmetry adapted cartesian basis functions of B1 symmetry. There are 105 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 41 symmetry adapted basis functions of A2 symmetry. There are 59 symmetry adapted basis functions of B1 symmetry. There are 91 symmetry adapted basis functions of B2 symmetry. 309 basis functions, 629 primitive gaussians, 354 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 520.5120062352 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 309 RedAO= T EigKep= 4.87D-05 NBF= 118 41 59 91 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 118 41 59 91 ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -2905.11561099 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.38245 -63.37042 -57.19088 -57.18853 -57.18848 Alpha occ. eigenvalues -- -25.26306 -10.64495 -10.61347 -10.57502 -10.57500 Alpha occ. eigenvalues -- -10.56977 -10.56977 -9.03480 -6.85782 -6.84893 Alpha occ. eigenvalues -- -6.84879 -2.89171 -2.88846 -2.88829 -2.88010 Alpha occ. eigenvalues -- -2.88010 -1.37956 -0.99699 -0.91209 -0.87599 Alpha occ. eigenvalues -- -0.82683 -0.73293 -0.70358 -0.64332 -0.59378 Alpha occ. eigenvalues -- -0.57703 -0.56243 -0.53219 -0.51957 -0.50271 Alpha occ. eigenvalues -- -0.46921 -0.43847 -0.43178 -0.38276 -0.35701 Alpha occ. eigenvalues -- -0.33678 -0.30117 Alpha virt. eigenvalues -- -0.00497 0.00875 0.02978 0.08440 0.09233 Alpha virt. eigenvalues -- 0.10977 0.13569 0.16153 0.17197 0.19699 Alpha virt. eigenvalues -- 0.22876 0.25975 0.27239 0.27362 0.28082 Alpha virt. eigenvalues -- 0.31778 0.31813 0.32597 0.33261 0.34782 Alpha virt. eigenvalues -- 0.34889 0.35307 0.37244 0.38400 0.39030 Alpha virt. eigenvalues -- 0.40445 0.41784 0.42161 0.42899 0.44706 Alpha virt. eigenvalues -- 0.44889 0.46198 0.46815 0.48130 0.48990 Alpha virt. eigenvalues -- 0.50191 0.51738 0.55756 0.56716 0.59992 Alpha virt. eigenvalues -- 0.61144 0.61551 0.62202 0.64392 0.66096 Alpha virt. eigenvalues -- 0.66928 0.69333 0.72940 0.76074 0.76330 Alpha virt. eigenvalues -- 0.77316 0.78391 0.79380 0.81097 0.83353 Alpha virt. eigenvalues -- 0.86162 0.86932 0.89251 0.90157 0.92275 Alpha virt. eigenvalues -- 0.93363 0.98924 1.00856 1.01640 1.06434 Alpha virt. eigenvalues -- 1.07416 1.08847 1.09007 1.10568 1.11504 Alpha virt. eigenvalues -- 1.14495 1.16186 1.19707 1.20901 1.22463 Alpha virt. eigenvalues -- 1.24651 1.25601 1.26914 1.31968 1.32116 Alpha virt. eigenvalues -- 1.33731 1.35091 1.37505 1.43344 1.43400 Alpha virt. eigenvalues -- 1.43505 1.46192 1.47127 1.49350 1.53125 Alpha virt. eigenvalues -- 1.53319 1.54061 1.59718 1.62789 1.64214 Alpha virt. eigenvalues -- 1.67783 1.70520 1.72892 1.75648 1.77602 Alpha virt. eigenvalues -- 1.78702 1.80906 1.82655 1.85154 1.89100 Alpha virt. eigenvalues -- 1.91952 1.92335 1.96244 2.00204 2.01147 Alpha virt. eigenvalues -- 2.02027 2.03811 2.08274 2.10323 2.11613 Alpha virt. eigenvalues -- 2.13849 2.16025 2.22437 2.22946 2.28179 Alpha virt. eigenvalues -- 2.28662 2.30709 2.30995 2.36406 2.36831 Alpha virt. eigenvalues -- 2.39162 2.41304 2.42405 2.46797 2.47340 Alpha virt. eigenvalues -- 2.52326 2.53592 2.56784 2.58280 2.63762 Alpha virt. eigenvalues -- 2.64612 2.65864 2.67652 2.69296 2.71644 Alpha virt. eigenvalues -- 2.72614 2.73448 2.77122 2.79162 2.79339 Alpha virt. eigenvalues -- 2.81171 2.84735 2.87862 2.88522 2.90496 Alpha virt. eigenvalues -- 2.93202 2.93806 2.95781 2.98620 3.00674 Alpha virt. eigenvalues -- 3.01639 3.03087 3.04050 3.04613 3.05135 Alpha virt. eigenvalues -- 3.06153 3.08975 3.09029 3.09942 3.10836 Alpha virt. eigenvalues -- 3.13199 3.14602 3.16851 3.21276 3.24293 Alpha virt. eigenvalues -- 3.24694 3.28522 3.31427 3.31804 3.34084 Alpha virt. eigenvalues -- 3.35941 3.37677 3.39067 3.39580 3.40899 Alpha virt. eigenvalues -- 3.42978 3.51383 3.52642 3.59034 3.62877 Alpha virt. eigenvalues -- 3.64725 3.64731 3.65304 3.71633 3.72568 Alpha virt. eigenvalues -- 3.73360 3.74812 3.75614 3.75820 3.78483 Alpha virt. eigenvalues -- 3.82791 3.83104 3.85752 3.89551 3.92204 Alpha virt. eigenvalues -- 3.93785 4.01598 4.04319 4.05238 4.05290 Alpha virt. eigenvalues -- 4.07544 4.09001 4.12657 4.16460 4.18944 Alpha virt. eigenvalues -- 4.21719 4.26085 4.26119 4.27901 4.27957 Alpha virt. eigenvalues -- 4.28770 4.29996 4.30706 4.36440 4.45432 Alpha virt. eigenvalues -- 4.52574 4.57698 4.63809 4.63852 4.64227 Alpha virt. eigenvalues -- 4.69137 4.70301 4.76374 4.83671 4.85646 Alpha virt. eigenvalues -- 4.92240 4.96429 4.96453 4.97813 4.98888 Alpha virt. eigenvalues -- 5.05580 5.18156 5.19244 5.27907 5.46947 Alpha virt. eigenvalues -- 5.49518 5.70146 5.70530 5.75294 5.82100 Alpha virt. eigenvalues -- 6.03930 6.22937 6.44269 6.90811 6.93052 Alpha virt. eigenvalues -- 7.01139 7.09046 7.26026 7.35768 7.64595 Alpha virt. eigenvalues -- 8.11471 8.35493 8.43528 8.77011 8.97214 Alpha virt. eigenvalues -- 9.12560 11.52494 11.74523 12.32555 12.44495 Alpha virt. eigenvalues -- 12.97054 15.14878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.697427 0.394990 0.008991 -0.050169 0.008991 0.394990 2 C 0.394990 5.251075 0.298827 -0.025683 -0.042322 -0.030990 3 C 0.008991 0.298827 5.150764 0.405840 -0.028645 -0.042322 4 C -0.050169 -0.025683 0.405840 5.076919 0.405840 -0.025683 5 C 0.008991 -0.042322 -0.028645 0.405840 5.150764 0.298827 6 C 0.394990 -0.030990 -0.042322 -0.025683 0.298827 5.251075 7 H -0.053258 0.011725 -0.003245 0.007718 -0.047726 0.424014 8 H 0.004059 -0.001775 0.008115 -0.048047 0.416962 -0.032970 9 Br -0.000145 0.007332 -0.073324 0.296011 -0.073324 0.007332 10 H 0.004059 -0.032970 0.416962 -0.048047 0.008115 -0.001775 11 H -0.053258 0.424014 -0.047726 0.007718 -0.003245 0.011725 12 F 0.365383 -0.073513 0.010300 -0.001579 0.010300 -0.073513 7 8 9 10 11 12 1 C -0.053258 0.004059 -0.000145 0.004059 -0.053258 0.365383 2 C 0.011725 -0.001775 0.007332 -0.032970 0.424014 -0.073513 3 C -0.003245 0.008115 -0.073324 0.416962 -0.047726 0.010300 4 C 0.007718 -0.048047 0.296011 -0.048047 0.007718 -0.001579 5 C -0.047726 0.416962 -0.073324 0.008115 -0.003245 0.010300 6 C 0.424014 -0.032970 0.007332 -0.001775 0.011725 -0.073513 7 H 0.532458 -0.007413 -0.000230 0.000038 -0.000146 0.001395 8 H -0.007413 0.517616 -0.001483 -0.000162 0.000038 -0.000021 9 Br -0.000230 -0.001483 34.930359 -0.001483 -0.000230 0.000004 10 H 0.000038 -0.000162 -0.001483 0.517616 -0.007413 -0.000021 11 H -0.000146 0.000038 -0.000230 -0.007413 0.532458 0.001395 12 F 0.001395 -0.000021 0.000004 -0.000021 0.001395 8.935171 Mulliken charges: 1 1 C 0.277941 2 C -0.180710 3 C -0.104536 4 C -0.000837 5 C -0.104536 6 C -0.180710 7 H 0.134671 8 H 0.145081 9 Br -0.090817 10 H 0.145081 11 H 0.134671 12 F -0.175300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277941 2 C -0.046039 3 C 0.040546 4 C -0.000837 5 C 0.040546 6 C -0.046039 9 Br -0.090817 12 F -0.175300 Electronic spatial extent (au): = 1703.4256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1948 Tot= 0.1948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7945 YY= -50.6939 ZZ= -63.6216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4245 YY= 7.6761 ZZ= -5.2516 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 74.6785 XYY= 0.0000 XXY= 0.0000 XXZ= 15.8889 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.1449 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.1356 YYYY= -277.9694 ZZZZ= -1556.1715 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.3385 XXZZ= -261.5103 YYZZ= -275.1731 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205120062352D+02 E-N=-7.967573691822D+03 KE= 2.900153861689D+03 Symmetry A1 KE= 2.093568027013D+03 Symmetry A2 KE= 4.529107406441D+01 Symmetry B1 KE= 3.435360335502D+02 Symmetry B2 KE= 4.177587270610D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001453653 0.000000000 -0.000803665 2 6 0.003832863 0.000000000 -0.001682060 3 6 -0.000500049 0.000000000 -0.004436497 4 6 -0.005842638 0.000000000 -0.003230157 5 6 -0.004023062 0.000000000 0.001935853 6 6 0.000613831 0.000000000 0.004140456 7 1 -0.000147568 0.000000000 0.002862962 8 1 -0.002170063 0.000000000 0.001683354 9 35 -0.001799637 0.000000000 -0.000994946 10 1 0.000271542 0.000000000 -0.002732968 11 1 0.002346079 0.000000000 -0.001647495 12 9 0.008872353 0.000000000 0.004905163 ------------------------------------------------------------------- Cartesian Forces: Max 0.008872353 RMS 0.002691370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010138011 RMS 0.003013528 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02165 0.02166 0.02170 0.02175 0.02182 Eigenvalues --- 0.02203 0.02213 0.02241 0.02259 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18397 0.22000 Eigenvalues --- 0.22999 0.24000 0.25000 0.25000 0.35464 Eigenvalues --- 0.35464 0.35514 0.35514 0.42395 0.42986 Eigenvalues --- 0.46491 0.46671 0.47325 0.47656 0.54748 RFO step: Lambda=-1.05975908D-03 EMin= 2.16453000D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01072130 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 9.10D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62126 -0.00724 0.00000 -0.01509 -0.01509 2.60617 R2 2.62126 -0.00724 0.00000 -0.01509 -0.01509 2.60617 R3 2.55357 -0.01014 0.00000 -0.01848 -0.01848 2.53509 R4 2.63581 -0.00804 0.00000 -0.01724 -0.01724 2.61857 R5 2.04928 -0.00285 0.00000 -0.00803 -0.00803 2.04126 R6 2.63334 -0.00750 0.00000 -0.01602 -0.01602 2.61732 R7 2.04848 -0.00273 0.00000 -0.00765 -0.00765 2.04083 R8 2.63334 -0.00750 0.00000 -0.01602 -0.01602 2.61732 R9 3.58485 -0.00206 0.00000 -0.01111 -0.01111 3.57373 R10 2.63581 -0.00804 0.00000 -0.01724 -0.01724 2.61857 R11 2.04848 -0.00273 0.00000 -0.00765 -0.00765 2.04083 R12 2.04928 -0.00285 0.00000 -0.00803 -0.00803 2.04126 A1 2.13152 0.00106 0.00000 0.00443 0.00443 2.13595 A2 2.07583 -0.00053 0.00000 -0.00221 -0.00221 2.07362 A3 2.07583 -0.00053 0.00000 -0.00221 -0.00221 2.07362 A4 2.07455 -0.00059 0.00000 -0.00245 -0.00245 2.07209 A5 2.09146 0.00003 0.00000 -0.00044 -0.00044 2.09102 A6 2.11718 0.00056 0.00000 0.00289 0.00289 2.12007 A7 2.08796 -0.00048 0.00000 -0.00201 -0.00201 2.08595 A8 2.09652 0.00058 0.00000 0.00311 0.00311 2.09963 A9 2.09871 -0.00010 0.00000 -0.00110 -0.00110 2.09760 A10 2.10984 0.00109 0.00000 0.00450 0.00450 2.11433 A11 2.08667 -0.00055 0.00000 -0.00225 -0.00225 2.08443 A12 2.08667 -0.00055 0.00000 -0.00225 -0.00225 2.08443 A13 2.08796 -0.00048 0.00000 -0.00201 -0.00201 2.08595 A14 2.09871 -0.00010 0.00000 -0.00110 -0.00110 2.09760 A15 2.09652 0.00058 0.00000 0.00311 0.00311 2.09963 A16 2.07455 -0.00059 0.00000 -0.00245 -0.00245 2.07209 A17 2.09146 0.00003 0.00000 -0.00044 -0.00044 2.09102 A18 2.11718 0.00056 0.00000 0.00289 0.00289 2.12007 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010138 0.000450 NO RMS Force 0.003014 0.000300 NO Maximum Displacement 0.033858 0.001800 NO RMS Displacement 0.010722 0.001200 NO Predicted change in Energy=-5.311507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009358 0.000000 0.005174 2 6 0 0.006306 0.000000 1.384297 3 6 0 1.220021 0.000000 2.052896 4 6 0 2.399246 0.000000 1.326445 5 6 0 2.387343 0.000000 -0.058531 6 6 0 1.175673 0.000000 -0.730828 7 1 0 1.129547 0.000000 -1.810031 8 1 0 3.316178 0.000000 -0.609511 9 35 0 4.054290 0.000000 2.241452 10 1 0 1.247367 0.000000 3.132509 11 1 0 -0.932168 0.000000 1.919154 12 9 0 -1.164674 0.000000 -0.643901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379126 0.000000 3 C 2.378838 1.385687 0.000000 4 C 2.730810 2.393639 1.385027 0.000000 5 C 2.378838 2.784077 2.412625 1.385027 0.000000 6 C 1.379126 2.416852 2.784077 2.393639 1.385687 7 H 2.133024 3.386059 3.863986 3.383728 2.156341 8 H 3.363465 3.864003 3.388552 2.142123 1.079960 9 Br 4.621949 4.137739 2.840533 1.891139 2.840533 10 H 3.363465 2.143940 1.079960 2.142123 3.388552 11 H 2.133024 1.080188 2.156341 3.383728 3.863986 12 F 1.341510 2.341961 3.599928 4.072320 3.599928 6 7 8 9 10 6 C 0.000000 7 H 1.080188 0.000000 8 H 2.143940 2.494515 0.000000 9 Br 4.137739 4.996862 2.944961 0.000000 10 H 3.864003 4.943944 4.275827 2.944961 0.000000 11 H 3.386059 4.261160 4.943944 4.996862 2.494515 12 F 2.341961 2.573579 4.480984 5.963459 4.480984 11 12 11 H 0.000000 12 F 2.573579 0.000000 Stoichiometry C6H4BrF Framework group C2V[C2(FCCBr),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -2.429232 2 6 0 0.000000 -1.208426 -1.764629 3 6 0 0.000000 -1.206313 -0.378944 4 6 0 0.000000 0.000000 0.301578 5 6 0 0.000000 1.206313 -0.378944 6 6 0 0.000000 1.208426 -1.764629 7 1 0 0.000000 2.130580 -2.327157 8 1 0 0.000000 2.137913 0.167347 9 35 0 0.000000 0.000000 2.192717 10 1 0 0.000000 -2.137913 0.167347 11 1 0 0.000000 -2.130580 -2.327157 12 9 0 0.000000 0.000000 -3.770742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7212115 0.6252294 0.5636340 Standard basis: CC-pVTZ (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 65 symmetry adapted cartesian basis functions of B1 symmetry. There are 105 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 41 symmetry adapted basis functions of A2 symmetry. There are 59 symmetry adapted basis functions of B1 symmetry. There are 91 symmetry adapted basis functions of B2 symmetry. 309 basis functions, 629 primitive gaussians, 354 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 523.4299128965 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 309 RedAO= T EigKep= 4.64D-05 NBF= 118 41 59 91 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 118 41 59 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567364/Gau-13813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (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) (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) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -2905.11608465 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0016 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003066562 0.000000000 -0.001695377 2 6 -0.000188546 0.000000000 0.000841663 3 6 -0.000083564 0.000000000 0.000936281 4 6 0.000092558 0.000000000 0.000051172 5 6 0.000748469 0.000000000 -0.000568682 6 6 0.000612510 0.000000000 -0.000607271 7 1 -0.000233201 0.000000000 -0.000133704 8 1 0.000205199 0.000000000 0.000066801 9 35 0.001067517 0.000000000 0.000590187 10 1 0.000165697 0.000000000 0.000138252 11 1 -0.000237246 0.000000000 -0.000126388 12 9 0.000917169 0.000000000 0.000507066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066562 RMS 0.000714304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001409410 RMS 0.000492885 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.74D-04 DEPred=-5.31D-04 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 5.0454D-01 1.4676D-01 Trust test= 8.92D-01 RLast= 4.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02165 0.02166 0.02170 0.02175 0.02182 Eigenvalues --- 0.02203 0.02213 0.02241 0.02259 0.15899 Eigenvalues --- 0.16000 0.16000 0.16001 0.18703 0.22000 Eigenvalues --- 0.22991 0.24234 0.25000 0.25000 0.35401 Eigenvalues --- 0.35464 0.35499 0.35514 0.42370 0.42813 Eigenvalues --- 0.46672 0.46752 0.47657 0.51743 0.54850 RFO step: Lambda=-1.73753716D-05 EMin= 2.16450406D-02 Quartic linear search produced a step of -0.10105. Iteration 1 RMS(Cart)= 0.00158416 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 8.58D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60617 0.00141 0.00153 0.00087 0.00239 2.60856 R2 2.60617 0.00141 0.00153 0.00087 0.00239 2.60856 R3 2.53509 -0.00105 0.00187 -0.00393 -0.00206 2.53302 R4 2.61857 0.00125 0.00174 0.00035 0.00210 2.62067 R5 2.04126 0.00014 0.00081 -0.00061 0.00020 2.04146 R6 2.61732 0.00102 0.00162 0.00001 0.00163 2.61896 R7 2.04083 0.00014 0.00077 -0.00056 0.00021 2.04104 R8 2.61732 0.00102 0.00162 0.00001 0.00163 2.61896 R9 3.57373 0.00122 0.00112 0.00458 0.00570 3.57944 R10 2.61857 0.00125 0.00174 0.00035 0.00210 2.62067 R11 2.04083 0.00014 0.00077 -0.00056 0.00021 2.04104 R12 2.04126 0.00014 0.00081 -0.00061 0.00020 2.04146 A1 2.13595 -0.00063 -0.00045 -0.00168 -0.00212 2.13382 A2 2.07362 0.00032 0.00022 0.00084 0.00106 2.07468 A3 2.07362 0.00032 0.00022 0.00084 0.00106 2.07468 A4 2.07209 0.00030 0.00025 0.00093 0.00118 2.07328 A5 2.09102 -0.00038 0.00004 -0.00198 -0.00193 2.08908 A6 2.12007 0.00008 -0.00029 0.00104 0.00075 2.12082 A7 2.08595 0.00008 0.00020 -0.00005 0.00015 2.08610 A8 2.09963 0.00013 -0.00031 0.00122 0.00090 2.10053 A9 2.09760 -0.00020 0.00011 -0.00117 -0.00106 2.09655 A10 2.11433 -0.00013 -0.00045 -0.00009 -0.00055 2.11379 A11 2.08443 0.00007 0.00023 0.00005 0.00027 2.08470 A12 2.08443 0.00007 0.00023 0.00005 0.00027 2.08470 A13 2.08595 0.00008 0.00020 -0.00005 0.00015 2.08610 A14 2.09760 -0.00020 0.00011 -0.00117 -0.00106 2.09655 A15 2.09963 0.00013 -0.00031 0.00122 0.00090 2.10053 A16 2.07209 0.00030 0.00025 0.00093 0.00118 2.07328 A17 2.09102 -0.00038 0.00004 -0.00198 -0.00193 2.08908 A18 2.12007 0.00008 -0.00029 0.00104 0.00075 2.12082 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.006925 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-1.498415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007092 0.000000 0.003921 2 6 0 0.005503 0.000000 1.384312 3 6 0 1.220110 0.000000 2.053593 4 6 0 2.400268 0.000000 1.327011 5 6 0 2.387981 0.000000 -0.058826 6 6 0 1.175259 0.000000 -0.731517 7 1 0 1.128187 0.000000 -1.810787 8 1 0 3.317342 0.000000 -0.609135 9 35 0 4.057954 0.000000 2.243478 10 1 0 1.248305 0.000000 3.133295 11 1 0 -0.933531 0.000000 1.918404 12 9 0 -1.165983 0.000000 -0.644625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380392 0.000000 3 C 2.381715 1.386797 0.000000 4 C 2.734567 2.395450 1.385891 0.000000 5 C 2.381715 2.785470 2.413759 1.385891 0.000000 6 C 1.380392 2.417656 2.785470 2.395450 1.386797 7 H 2.133077 3.386602 3.865473 3.385848 2.157880 8 H 3.366540 3.865502 3.389469 2.142355 1.080070 9 Br 4.628725 4.142526 2.844190 1.894158 2.844190 10 H 3.366540 2.145576 1.080070 2.142355 3.389469 11 H 2.133077 1.080296 2.157880 3.385848 3.865473 12 F 1.340417 2.342854 3.601919 4.074985 3.601919 6 7 8 9 10 6 C 0.000000 7 H 1.080296 0.000000 8 H 2.145576 2.497272 0.000000 9 Br 4.142526 5.002059 2.947186 0.000000 10 H 3.865502 4.945541 4.276295 2.947186 0.000000 11 H 3.386602 4.261167 4.945541 5.002059 2.497272 12 F 2.342854 2.573548 4.483466 5.969142 4.483466 11 12 11 H 0.000000 12 F 2.573548 0.000000 Stoichiometry C6H4BrF Framework group C2V[C2(FCCBr),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -2.433255 2 6 0 0.000000 -1.208828 -1.766759 3 6 0 0.000000 -1.206880 -0.379963 4 6 0 0.000000 0.000000 0.301312 5 6 0 0.000000 1.206880 -0.379963 6 6 0 0.000000 1.208828 -1.766759 7 1 0 0.000000 2.130584 -2.330147 8 1 0 0.000000 2.138147 0.167113 9 35 0 0.000000 0.000000 2.195470 10 1 0 0.000000 -2.138147 0.167113 11 1 0 0.000000 -2.130584 -2.330147 12 9 0 0.000000 0.000000 -3.773672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7174437 0.6238196 0.5624515 Standard basis: CC-pVTZ (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 65 symmetry adapted cartesian basis functions of B1 symmetry. There are 105 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 41 symmetry adapted basis functions of A2 symmetry. There are 59 symmetry adapted basis functions of B1 symmetry. There are 91 symmetry adapted basis functions of B2 symmetry. 309 basis functions, 629 primitive gaussians, 354 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 522.9580427827 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 309 RedAO= T EigKep= 4.68D-05 NBF= 118 41 59 91 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 118 41 59 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567364/Gau-13813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (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) (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) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -2905.11610098 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0016 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000927801 0.000000000 -0.000512944 2 6 0.000311792 0.000000000 0.000225970 3 6 -0.000061390 0.000000000 0.000133867 4 6 -0.000072167 0.000000000 -0.000039898 5 6 0.000080720 0.000000000 -0.000123180 6 6 0.000357179 0.000000000 0.000143876 7 1 -0.000049255 0.000000000 -0.000092459 8 1 0.000056267 0.000000000 -0.000013075 9 35 -0.000074145 0.000000000 -0.000040992 10 1 0.000018849 0.000000000 0.000054604 11 1 -0.000104495 0.000000000 0.000007457 12 9 0.000464445 0.000000000 0.000256773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927801 RMS 0.000222867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530699 RMS 0.000105087 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-05 DEPred=-1.50D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-03 DXNew= 5.0454D-01 2.7671D-02 Trust test= 1.09D+00 RLast= 9.22D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02164 0.02166 0.02170 0.02175 0.02182 Eigenvalues --- 0.02203 0.02213 0.02241 0.02259 0.15370 Eigenvalues --- 0.16000 0.16000 0.16002 0.19439 0.22000 Eigenvalues --- 0.22139 0.24766 0.25000 0.25000 0.35399 Eigenvalues --- 0.35464 0.35499 0.35514 0.41378 0.42370 Eigenvalues --- 0.45553 0.46672 0.47656 0.48570 0.55647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.02159777D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11145 -0.11145 Iteration 1 RMS(Cart)= 0.00028508 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.59D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60856 0.00028 0.00027 0.00048 0.00075 2.60931 R2 2.60856 0.00028 0.00027 0.00048 0.00075 2.60931 R3 2.53302 -0.00053 -0.00023 -0.00106 -0.00129 2.53173 R4 2.62067 -0.00003 0.00023 -0.00027 -0.00004 2.62063 R5 2.04146 0.00009 0.00002 0.00025 0.00027 2.04174 R6 2.61896 0.00006 0.00018 -0.00005 0.00013 2.61908 R7 2.04104 0.00006 0.00002 0.00013 0.00015 2.04119 R8 2.61896 0.00006 0.00018 -0.00005 0.00013 2.61908 R9 3.57944 -0.00008 0.00064 -0.00090 -0.00026 3.57918 R10 2.62067 -0.00003 0.00023 -0.00027 -0.00004 2.62063 R11 2.04104 0.00006 0.00002 0.00013 0.00015 2.04119 R12 2.04146 0.00009 0.00002 0.00025 0.00027 2.04174 A1 2.13382 -0.00015 -0.00024 -0.00046 -0.00070 2.13312 A2 2.07468 0.00007 0.00012 0.00023 0.00035 2.07503 A3 2.07468 0.00007 0.00012 0.00023 0.00035 2.07503 A4 2.07328 0.00007 0.00013 0.00033 0.00047 2.07374 A5 2.08908 -0.00008 -0.00022 -0.00042 -0.00064 2.08844 A6 2.12082 0.00001 0.00008 0.00009 0.00017 2.12100 A7 2.08610 -0.00008 0.00002 -0.00045 -0.00043 2.08567 A8 2.10053 0.00006 0.00010 0.00031 0.00041 2.10094 A9 2.09655 0.00002 -0.00012 0.00014 0.00003 2.09657 A10 2.11379 0.00016 -0.00006 0.00069 0.00063 2.11442 A11 2.08470 -0.00008 0.00003 -0.00035 -0.00032 2.08438 A12 2.08470 -0.00008 0.00003 -0.00035 -0.00032 2.08438 A13 2.08610 -0.00008 0.00002 -0.00045 -0.00043 2.08567 A14 2.09655 0.00002 -0.00012 0.00014 0.00003 2.09657 A15 2.10053 0.00006 0.00010 0.00031 0.00041 2.10094 A16 2.07328 0.00007 0.00013 0.00033 0.00047 2.07374 A17 2.08908 -0.00008 -0.00022 -0.00042 -0.00064 2.08844 A18 2.12082 0.00001 0.00008 0.00009 0.00017 2.12100 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-9.062800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006669 0.000000 0.003687 2 6 0 0.005562 0.000000 1.384474 3 6 0 1.220074 0.000000 2.053887 4 6 0 2.400061 0.000000 1.326896 5 6 0 2.388210 0.000000 -0.059013 6 6 0 1.175428 0.000000 -0.731553 7 1 0 1.128036 0.000000 -1.810954 8 1 0 3.317799 0.000000 -0.609092 9 35 0 4.057625 0.000000 2.243296 10 1 0 1.248584 0.000000 3.133660 11 1 0 -0.933752 0.000000 1.918365 12 9 0 -1.165808 0.000000 -0.644528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380788 0.000000 3 C 2.382366 1.386777 0.000000 4 C 2.734813 2.395190 1.385960 0.000000 5 C 2.382366 2.785797 2.414309 1.385960 0.000000 6 C 1.380788 2.417883 2.785797 2.395190 1.386777 7 H 2.133163 3.386843 3.865936 3.385874 2.158086 8 H 3.367355 3.865905 3.389972 2.142497 1.080149 9 Br 4.628833 4.142075 2.843866 1.894020 2.843866 10 H 3.367355 2.145868 1.080149 2.142497 3.389972 11 H 2.133163 1.080440 2.158086 3.385874 3.865936 12 F 1.339734 2.342853 3.601927 4.074547 3.601927 6 7 8 9 10 6 C 0.000000 7 H 1.080440 0.000000 8 H 2.145868 2.497906 0.000000 9 Br 4.142075 5.001943 2.946771 0.000000 10 H 3.865905 4.946082 4.276663 2.946771 0.000000 11 H 3.386843 4.261313 4.946082 5.001943 2.497906 12 F 2.342853 2.573377 4.483747 5.968566 4.483747 11 12 11 H 0.000000 12 F 2.573377 0.000000 Stoichiometry C6H4BrF Framework group C2V[C2(FCCBr),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -2.433591 2 6 0 0.000000 -1.208941 -1.766481 3 6 0 0.000000 -1.207154 -0.379706 4 6 0 0.000000 0.000000 0.301222 5 6 0 0.000000 1.207154 -0.379706 6 6 0 0.000000 1.208941 -1.766481 7 1 0 0.000000 2.130656 -2.330213 8 1 0 0.000000 2.138331 0.167681 9 35 0 0.000000 0.000000 2.195241 10 1 0 0.000000 -2.138331 0.167681 11 1 0 0.000000 -2.130656 -2.330213 12 9 0 0.000000 0.000000 -3.773325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7158453 0.6239248 0.5625216 Standard basis: CC-pVTZ (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 65 symmetry adapted cartesian basis functions of B1 symmetry. There are 105 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 41 symmetry adapted basis functions of A2 symmetry. There are 59 symmetry adapted basis functions of B1 symmetry. There are 91 symmetry adapted basis functions of B2 symmetry. 309 basis functions, 629 primitive gaussians, 354 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 522.9729580235 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 309 RedAO= T EigKep= 4.68D-05 NBF= 118 41 59 91 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 118 41 59 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567364/Gau-13813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (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) (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) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -2905.11610194 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0016 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087629 0.000000000 -0.000048447 2 6 0.000090580 0.000000000 -0.000017088 3 6 -0.000026396 0.000000000 -0.000021888 4 6 -0.000025203 0.000000000 -0.000013934 5 6 -0.000032574 0.000000000 -0.000010714 6 6 0.000033699 0.000000000 0.000085797 7 1 -0.000010557 0.000000000 -0.000010994 8 1 -0.000009907 0.000000000 0.000006192 9 35 0.000010854 0.000000000 0.000006001 10 1 -0.000000025 0.000000000 -0.000011683 11 1 -0.000014924 0.000000000 -0.000003094 12 9 0.000072082 0.000000000 0.000039851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090580 RMS 0.000032436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082364 RMS 0.000018576 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.63D-07 DEPred=-9.06D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.54D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.02164 0.02166 0.02170 0.02175 0.02182 Eigenvalues --- 0.02203 0.02213 0.02241 0.02259 0.14767 Eigenvalues --- 0.16000 0.16000 0.16010 0.19263 0.21374 Eigenvalues --- 0.22000 0.25000 0.25000 0.25256 0.35327 Eigenvalues --- 0.35464 0.35514 0.35774 0.41776 0.42371 Eigenvalues --- 0.44881 0.46672 0.47656 0.48679 0.55171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.05281248D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07752 -0.08397 0.00645 Iteration 1 RMS(Cart)= 0.00005819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.61D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60931 -0.00004 0.00004 -0.00009 -0.00005 2.60926 R2 2.60931 -0.00004 0.00004 -0.00009 -0.00005 2.60926 R3 2.53173 -0.00008 -0.00009 -0.00014 -0.00023 2.53151 R4 2.62063 -0.00005 -0.00002 -0.00009 -0.00010 2.62053 R5 2.04174 0.00001 0.00002 0.00002 0.00004 2.04178 R6 2.61908 -0.00003 0.00000 -0.00005 -0.00005 2.61904 R7 2.04119 -0.00001 0.00001 -0.00004 -0.00003 2.04115 R8 2.61908 -0.00003 0.00000 -0.00005 -0.00005 2.61904 R9 3.57918 0.00001 -0.00006 0.00016 0.00010 3.57928 R10 2.62063 -0.00005 -0.00002 -0.00009 -0.00010 2.62053 R11 2.04119 -0.00001 0.00001 -0.00004 -0.00003 2.04115 R12 2.04174 0.00001 0.00002 0.00002 0.00004 2.04178 A1 2.13312 -0.00003 -0.00004 -0.00012 -0.00016 2.13297 A2 2.07503 0.00001 0.00002 0.00006 0.00008 2.07511 A3 2.07503 0.00001 0.00002 0.00006 0.00008 2.07511 A4 2.07374 0.00002 0.00003 0.00008 0.00011 2.07385 A5 2.08844 -0.00002 -0.00004 -0.00011 -0.00015 2.08830 A6 2.12100 0.00000 0.00001 0.00003 0.00004 2.12104 A7 2.08567 0.00000 -0.00003 0.00001 -0.00002 2.08565 A8 2.10094 0.00000 0.00003 0.00000 0.00003 2.10097 A9 2.09657 0.00000 0.00001 -0.00001 -0.00001 2.09657 A10 2.11442 -0.00001 0.00005 -0.00008 -0.00002 2.11440 A11 2.08438 0.00001 -0.00003 0.00004 0.00001 2.08439 A12 2.08438 0.00001 -0.00003 0.00004 0.00001 2.08439 A13 2.08567 0.00000 -0.00003 0.00001 -0.00002 2.08565 A14 2.09657 0.00000 0.00001 -0.00001 -0.00001 2.09657 A15 2.10094 0.00000 0.00003 0.00000 0.00003 2.10097 A16 2.07374 0.00002 0.00003 0.00008 0.00011 2.07385 A17 2.08844 -0.00002 -0.00004 -0.00011 -0.00015 2.08830 A18 2.12100 0.00000 0.00001 0.00003 0.00004 2.12104 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.677145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3808 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3808 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3397 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3868 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0804 -DE/DX = 0.0 ! ! R6 R(3,4) 1.386 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0801 -DE/DX = 0.0 ! ! R8 R(4,5) 1.386 -DE/DX = 0.0 ! ! R9 R(4,9) 1.894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3868 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0801 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.219 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8905 -DE/DX = 0.0 ! ! A3 A(6,1,12) 118.8905 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8167 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.6591 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.5243 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5002 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.3751 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.1248 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1474 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.4263 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4263 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5002 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.1248 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3751 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8167 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6591 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.5243 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006669 0.000000 0.003687 2 6 0 0.005562 0.000000 1.384474 3 6 0 1.220074 0.000000 2.053887 4 6 0 2.400061 0.000000 1.326896 5 6 0 2.388210 0.000000 -0.059013 6 6 0 1.175428 0.000000 -0.731553 7 1 0 1.128036 0.000000 -1.810954 8 1 0 3.317799 0.000000 -0.609092 9 35 0 4.057625 0.000000 2.243296 10 1 0 1.248584 0.000000 3.133660 11 1 0 -0.933752 0.000000 1.918365 12 9 0 -1.165808 0.000000 -0.644528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380788 0.000000 3 C 2.382366 1.386777 0.000000 4 C 2.734813 2.395190 1.385960 0.000000 5 C 2.382366 2.785797 2.414309 1.385960 0.000000 6 C 1.380788 2.417883 2.785797 2.395190 1.386777 7 H 2.133163 3.386843 3.865936 3.385874 2.158086 8 H 3.367355 3.865905 3.389972 2.142497 1.080149 9 Br 4.628833 4.142075 2.843866 1.894020 2.843866 10 H 3.367355 2.145868 1.080149 2.142497 3.389972 11 H 2.133163 1.080440 2.158086 3.385874 3.865936 12 F 1.339734 2.342853 3.601927 4.074547 3.601927 6 7 8 9 10 6 C 0.000000 7 H 1.080440 0.000000 8 H 2.145868 2.497906 0.000000 9 Br 4.142075 5.001943 2.946771 0.000000 10 H 3.865905 4.946082 4.276663 2.946771 0.000000 11 H 3.386843 4.261313 4.946082 5.001943 2.497906 12 F 2.342853 2.573377 4.483747 5.968566 4.483747 11 12 11 H 0.000000 12 F 2.573377 0.000000 Stoichiometry C6H4BrF Framework group C2V[C2(FCCBr),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -2.433591 2 6 0 0.000000 -1.208941 -1.766481 3 6 0 0.000000 -1.207154 -0.379706 4 6 0 0.000000 0.000000 0.301222 5 6 0 0.000000 1.207154 -0.379706 6 6 0 0.000000 1.208941 -1.766481 7 1 0 0.000000 2.130656 -2.330213 8 1 0 0.000000 2.138331 0.167681 9 35 0 0.000000 0.000000 2.195241 10 1 0 0.000000 -2.138331 0.167681 11 1 0 0.000000 -2.130656 -2.330213 12 9 0 0.000000 0.000000 -3.773325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7158453 0.6239248 0.5625216 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.38143 -63.36943 -57.18988 -57.18755 -57.18749 Alpha occ. eigenvalues -- -25.26413 -10.64226 -10.61056 -10.57210 -10.57208 Alpha occ. eigenvalues -- -10.56666 -10.56666 -9.03384 -6.85684 -6.84799 Alpha occ. eigenvalues -- -6.84786 -2.89074 -2.88750 -2.88732 -2.87917 Alpha occ. eigenvalues -- -2.87917 -1.38497 -1.00042 -0.91296 -0.87829 Alpha occ. eigenvalues -- -0.82733 -0.73513 -0.70521 -0.64628 -0.59685 Alpha occ. eigenvalues -- -0.58080 -0.56292 -0.53296 -0.52090 -0.50359 Alpha occ. eigenvalues -- -0.47111 -0.43805 -0.43134 -0.38256 -0.35635 Alpha occ. eigenvalues -- -0.33784 -0.30070 Alpha virt. eigenvalues -- -0.00316 0.01113 0.03116 0.08579 0.09271 Alpha virt. eigenvalues -- 0.11004 0.13650 0.16498 0.17560 0.19916 Alpha virt. eigenvalues -- 0.23007 0.26039 0.27481 0.27512 0.28074 Alpha virt. eigenvalues -- 0.31836 0.31897 0.32787 0.33218 0.34811 Alpha virt. eigenvalues -- 0.34996 0.35295 0.37490 0.38430 0.39233 Alpha virt. eigenvalues -- 0.40925 0.41993 0.42556 0.42912 0.44794 Alpha virt. eigenvalues -- 0.45162 0.46293 0.46963 0.48215 0.49191 Alpha virt. eigenvalues -- 0.50347 0.51835 0.56042 0.56995 0.60108 Alpha virt. eigenvalues -- 0.61341 0.61762 0.62721 0.64448 0.66384 Alpha virt. eigenvalues -- 0.67163 0.69536 0.73178 0.76556 0.76572 Alpha virt. eigenvalues -- 0.77952 0.78764 0.79647 0.81738 0.83726 Alpha virt. eigenvalues -- 0.86289 0.87155 0.89640 0.90271 0.92375 Alpha virt. eigenvalues -- 0.93369 0.98886 1.01088 1.01959 1.06696 Alpha virt. eigenvalues -- 1.07820 1.08902 1.09296 1.10891 1.11902 Alpha virt. eigenvalues -- 1.14723 1.16513 1.19771 1.21330 1.22742 Alpha virt. eigenvalues -- 1.25106 1.26085 1.27678 1.32304 1.32650 Alpha virt. eigenvalues -- 1.33860 1.35909 1.37981 1.42863 1.43585 Alpha virt. eigenvalues -- 1.43855 1.46290 1.47488 1.49572 1.53418 Alpha virt. eigenvalues -- 1.53635 1.54046 1.59861 1.63408 1.64552 Alpha virt. eigenvalues -- 1.68095 1.70748 1.73318 1.75664 1.78682 Alpha virt. eigenvalues -- 1.78808 1.81079 1.82948 1.85371 1.89240 Alpha virt. eigenvalues -- 1.92081 1.92304 1.96425 2.00725 2.01364 Alpha virt. eigenvalues -- 2.02220 2.04003 2.08601 2.10803 2.11429 Alpha virt. eigenvalues -- 2.14813 2.16321 2.22863 2.23761 2.28546 Alpha virt. eigenvalues -- 2.29342 2.31298 2.31372 2.36945 2.37844 Alpha virt. eigenvalues -- 2.39485 2.41633 2.42828 2.46794 2.47923 Alpha virt. eigenvalues -- 2.53312 2.54470 2.57558 2.59258 2.63969 Alpha virt. eigenvalues -- 2.65151 2.66149 2.68021 2.69866 2.72086 Alpha virt. eigenvalues -- 2.72206 2.73438 2.77240 2.79796 2.79973 Alpha virt. eigenvalues -- 2.80902 2.84380 2.88468 2.89361 2.90315 Alpha virt. eigenvalues -- 2.93137 2.94546 2.96458 2.99298 3.01432 Alpha virt. eigenvalues -- 3.02305 3.03798 3.04416 3.05557 3.05833 Alpha virt. eigenvalues -- 3.07019 3.09441 3.09715 3.10277 3.11308 Alpha virt. eigenvalues -- 3.12818 3.14622 3.17759 3.22669 3.24673 Alpha virt. eigenvalues -- 3.25676 3.29240 3.31584 3.32281 3.35225 Alpha virt. eigenvalues -- 3.36785 3.39054 3.39597 3.40573 3.41292 Alpha virt. eigenvalues -- 3.43469 3.52250 3.53498 3.60361 3.64407 Alpha virt. eigenvalues -- 3.65805 3.65846 3.66022 3.73402 3.73964 Alpha virt. eigenvalues -- 3.74830 3.76080 3.76479 3.77316 3.79184 Alpha virt. eigenvalues -- 3.83170 3.84303 3.86654 3.91007 3.94091 Alpha virt. eigenvalues -- 3.94848 4.02798 4.05288 4.06651 4.06736 Alpha virt. eigenvalues -- 4.08721 4.10095 4.13298 4.17683 4.21092 Alpha virt. eigenvalues -- 4.23536 4.27484 4.28460 4.29733 4.29845 Alpha virt. eigenvalues -- 4.30291 4.31929 4.32744 4.38136 4.48093 Alpha virt. eigenvalues -- 4.53972 4.58791 4.65910 4.66051 4.66092 Alpha virt. eigenvalues -- 4.70023 4.71837 4.78832 4.86265 4.86795 Alpha virt. eigenvalues -- 4.94597 4.98335 4.98374 4.99705 5.00444 Alpha virt. eigenvalues -- 5.08044 5.20062 5.21820 5.30549 5.49931 Alpha virt. eigenvalues -- 5.52819 5.73367 5.73380 5.77583 5.85189 Alpha virt. eigenvalues -- 6.06366 6.25496 6.48546 6.90673 6.93255 Alpha virt. eigenvalues -- 7.01927 7.10186 7.27712 7.38341 7.68472 Alpha virt. eigenvalues -- 8.16983 8.35797 8.44072 8.78112 8.98805 Alpha virt. eigenvalues -- 9.13321 11.64988 11.88685 12.49310 12.60296 Alpha virt. eigenvalues -- 13.14799 15.35990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699911 0.391875 0.010834 -0.052907 0.010834 0.391875 2 C 0.391875 5.264918 0.290673 -0.024830 -0.043682 -0.030764 3 C 0.010834 0.290673 5.160858 0.402305 -0.027706 -0.043682 4 C -0.052907 -0.024830 0.402305 5.084402 0.402305 -0.024830 5 C 0.010834 -0.043682 -0.027706 0.402305 5.160858 0.290673 6 C 0.391875 -0.030764 -0.043682 -0.024830 0.290673 5.264918 7 H -0.055359 0.012225 -0.003436 0.008105 -0.049011 0.425689 8 H 0.004257 -0.001905 0.008442 -0.049667 0.418361 -0.033635 9 Br -0.000148 0.007634 -0.074866 0.297070 -0.074866 0.007634 10 H 0.004257 -0.033635 0.418361 -0.049667 0.008442 -0.001905 11 H -0.055359 0.425689 -0.049011 0.008105 -0.003436 0.012225 12 F 0.368966 -0.076524 0.010866 -0.001718 0.010866 -0.076524 7 8 9 10 11 12 1 C -0.055359 0.004257 -0.000148 0.004257 -0.055359 0.368966 2 C 0.012225 -0.001905 0.007634 -0.033635 0.425689 -0.076524 3 C -0.003436 0.008442 -0.074866 0.418361 -0.049011 0.010866 4 C 0.008105 -0.049667 0.297070 -0.049667 0.008105 -0.001718 5 C -0.049011 0.418361 -0.074866 0.008442 -0.003436 0.010866 6 C 0.425689 -0.033635 0.007634 -0.001905 0.012225 -0.076524 7 H 0.535906 -0.007700 -0.000239 0.000039 -0.000150 0.001373 8 H -0.007700 0.519819 -0.001601 -0.000162 0.000039 -0.000021 9 Br -0.000239 -0.001601 34.934878 -0.001601 -0.000239 0.000004 10 H 0.000039 -0.000162 -0.001601 0.519819 -0.007700 -0.000021 11 H -0.000150 0.000039 -0.000239 -0.007700 0.535906 0.001373 12 F 0.001373 -0.000021 0.000004 -0.000021 0.001373 8.932036 Mulliken charges: 1 1 C 0.280965 2 C -0.181673 3 C -0.103637 4 C 0.001328 5 C -0.103637 6 C -0.181673 7 H 0.132558 8 H 0.143773 9 Br -0.093661 10 H 0.143773 11 H 0.132558 12 F -0.170676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280965 2 C -0.049115 3 C 0.040136 4 C 0.001328 5 C 0.040136 6 C -0.049115 9 Br -0.093661 12 F -0.170676 Electronic spatial extent (au): = 1687.7458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2798 Tot= 0.2798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6589 YY= -50.7760 ZZ= -63.3416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4001 YY= 7.4828 ZZ= -5.0827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 72.5992 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6271 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.2076 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.8510 YYYY= -276.6057 ZZZZ= -1535.6278 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.7220 XXZZ= -258.7190 YYZZ= -272.8024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.229729580235D+02 E-N=-7.972657229178D+03 KE= 2.900330875255D+03 Symmetry A1 KE= 2.093660073222D+03 Symmetry A2 KE= 4.529532563909D+01 Symmetry B1 KE= 3.435438450109D+02 Symmetry B2 KE= 4.178316313821D+02 B after Tr= 0.006798 0.000000 0.003758 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 Br,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 F,1,B11,2,A10,3,D9,0 Variables: B1=1.38078777 B2=1.38677704 B3=1.38595963 B4=1.38595963 B5=1.38078777 B6=1.08044034 B7=1.08014933 B8=1.8940195 B9=1.08014933 B10=1.08044034 B11=1.33973394 A1=118.81665962 A2=119.5001508 A3=121.14735825 A4=122.21902091 A5=119.65907649 A6=120.12479622 A7=119.42632087 A8=120.37505298 A9=119.65907649 A10=118.89048954 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1\1\GINC-COMPUTE-0-12\FOpt\RM062X\CC-pVTZ\C6H4Br1F1\ZDANOVSKAIA\25-May -2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\4-fluoro-bromobe nzene (C6H4FBr)\\0,1\C,0.0066693339,0.,0.0036871289\C,0.0055624574,0., 1.3844744523\C,1.2200739077,0.,2.0538865094\C,2.4000605401,0.,1.326895 6905\C,2.3882101835,0.,-0.0590132793\C,1.1754279402,0.,-0.7315530889\H ,1.128035771,0.,-1.8109535302\H,3.3177990278,0.,-0.6090925019\Br,4.057 6252659,0.,2.243295747\H,1.248583804,0.,3.1336595209\H,-0.9337524631,0 .,1.9183647132\F,-1.1658084097,0.,-0.6445280833\\Version=EM64L-G09RevD .01\State=1-A1\HF=-2905.1161019\RMSD=2.086e-09\RMSF=3.244e-05\Dipole=- 0.0963301,0.,-0.053257\Quadrupole=-1.5918926,-1.7843903,3.3762829,0.,- 3.9558082,0.\PG=C02V [C2(F1C1C1Br1),SGV(C4H4)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 30 minutes 6.7 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 10:19:39 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567364/Gau-13813.chk" ------------------------------- 4-fluoro-bromobenzene (C6H4FBr) ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0066693244,0.,0.003687146 C,0,0.0055624479,0.,1.3844744694 C,0,1.2200738982,0.,2.0538865265 C,0,2.4000605307,0.,1.3268957076 C,0,2.388210174,0.,-0.0590132622 C,0,1.1754279307,0.,-0.7315530718 H,0,1.1280357616,0.,-1.8109535131 H,0,3.3177990183,0.,-0.6090924848 Br,0,4.0576252564,0.,2.2432957641 H,0,1.2485837945,0.,3.133659538 H,0,-0.9337524725,0.,1.9183647303 F,0,-1.1658084191,0.,-0.6445280662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3808 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3808 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3397 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3868 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0804 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.386 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.386 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3868 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0801 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.219 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8905 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 118.8905 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8167 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.6591 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.5243 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5002 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.3751 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.1248 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.1474 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.4263 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.4263 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5002 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.1248 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.3751 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.8167 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.6591 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.5243 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006669 0.000000 0.003687 2 6 0 0.005562 0.000000 1.384474 3 6 0 1.220074 0.000000 2.053887 4 6 0 2.400061 0.000000 1.326896 5 6 0 2.388210 0.000000 -0.059013 6 6 0 1.175428 0.000000 -0.731553 7 1 0 1.128036 0.000000 -1.810954 8 1 0 3.317799 0.000000 -0.609092 9 35 0 4.057625 0.000000 2.243296 10 1 0 1.248584 0.000000 3.133660 11 1 0 -0.933752 0.000000 1.918365 12 9 0 -1.165808 0.000000 -0.644528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380788 0.000000 3 C 2.382366 1.386777 0.000000 4 C 2.734813 2.395190 1.385960 0.000000 5 C 2.382366 2.785797 2.414309 1.385960 0.000000 6 C 1.380788 2.417883 2.785797 2.395190 1.386777 7 H 2.133163 3.386843 3.865936 3.385874 2.158086 8 H 3.367355 3.865905 3.389972 2.142497 1.080149 9 Br 4.628833 4.142075 2.843866 1.894020 2.843866 10 H 3.367355 2.145868 1.080149 2.142497 3.389972 11 H 2.133163 1.080440 2.158086 3.385874 3.865936 12 F 1.339734 2.342853 3.601927 4.074547 3.601927 6 7 8 9 10 6 C 0.000000 7 H 1.080440 0.000000 8 H 2.145868 2.497906 0.000000 9 Br 4.142075 5.001943 2.946771 0.000000 10 H 3.865905 4.946082 4.276663 2.946771 0.000000 11 H 3.386843 4.261313 4.946082 5.001943 2.497906 12 F 2.342853 2.573377 4.483747 5.968566 4.483747 11 12 11 H 0.000000 12 F 2.573377 0.000000 Stoichiometry C6H4BrF Framework group C2V[C2(FCCBr),SGV(C4H4)] Deg. of freedom 11 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 0.000000 -2.433591 2 6 0 0.000000 -1.208941 -1.766481 3 6 0 0.000000 -1.207154 -0.379706 4 6 0 0.000000 0.000000 0.301222 5 6 0 0.000000 1.207154 -0.379706 6 6 0 0.000000 1.208941 -1.766481 7 1 0 0.000000 2.130656 -2.330213 8 1 0 0.000000 2.138331 0.167681 9 35 0 0.000000 0.000000 2.195241 10 1 0 0.000000 -2.138331 0.167681 11 1 0 0.000000 -2.130656 -2.330213 12 9 0 0.000000 0.000000 -3.773325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7158453 0.6239248 0.5625216 Standard basis: CC-pVTZ (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A1 symmetry. There are 43 symmetry adapted cartesian basis functions of A2 symmetry. There are 65 symmetry adapted cartesian basis functions of B1 symmetry. There are 105 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 41 symmetry adapted basis functions of A2 symmetry. There are 59 symmetry adapted basis functions of B1 symmetry. There are 91 symmetry adapted basis functions of B2 symmetry. 309 basis functions, 629 primitive gaussians, 354 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 522.9729580235 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 309 RedAO= T EigKep= 4.68D-05 NBF= 118 41 59 91 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 118 41 59 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567364/Gau-13813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -2905.11610194 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 309 NOA= 42 NOB= 42 NVA= 267 NVB= 267 **** Warning!!: The largest alpha MO coefficient is 0.35039527D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 centers at a time, making 7 passes. Estimated number of processors is: 3 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.15D-14 3.70D-09 XBig12= 8.05D+01 5.38D+00. AX will form 27 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 1 Test12= 4.15D-14 3.70D-09 XBig12= 8.84D+00 6.86D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 2 Test12= 4.15D-14 3.70D-09 XBig12= 3.13D-01 1.13D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 3 Test12= 4.15D-14 3.70D-09 XBig12= 1.04D-02 2.04D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 4 Test12= 4.15D-14 3.70D-09 XBig12= 1.68D-04 2.63D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 5 Test12= 4.15D-14 3.70D-09 XBig12= 1.35D-06 1.67D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 6 Test12= 4.15D-14 3.70D-09 XBig12= 1.06D-08 1.48D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 14 vectors produced by pass 7 Test12= 4.15D-14 3.70D-09 XBig12= 5.22D-11 1.14D-06. 3 vectors produced by pass 8 Test12= 4.15D-14 3.70D-09 XBig12= 2.28D-13 7.64D-08. 1 vectors produced by pass 9 Test12= 4.15D-14 3.70D-09 XBig12= 1.85D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 207 with 27 vectors. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 81.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.38143 -63.36943 -57.18988 -57.18755 -57.18749 Alpha occ. eigenvalues -- -25.26413 -10.64226 -10.61056 -10.57210 -10.57207 Alpha occ. eigenvalues -- -10.56666 -10.56666 -9.03384 -6.85684 -6.84799 Alpha occ. eigenvalues -- -6.84786 -2.89074 -2.88750 -2.88732 -2.87917 Alpha occ. eigenvalues -- -2.87917 -1.38497 -1.00042 -0.91296 -0.87829 Alpha occ. eigenvalues -- -0.82733 -0.73513 -0.70521 -0.64628 -0.59685 Alpha occ. eigenvalues -- -0.58080 -0.56292 -0.53296 -0.52090 -0.50359 Alpha occ. eigenvalues -- -0.47111 -0.43805 -0.43134 -0.38256 -0.35635 Alpha occ. eigenvalues -- -0.33784 -0.30070 Alpha virt. eigenvalues -- -0.00316 0.01113 0.03116 0.08579 0.09271 Alpha virt. eigenvalues -- 0.11004 0.13650 0.16498 0.17560 0.19916 Alpha virt. eigenvalues -- 0.23007 0.26039 0.27481 0.27512 0.28074 Alpha virt. eigenvalues -- 0.31836 0.31897 0.32787 0.33218 0.34811 Alpha virt. eigenvalues -- 0.34996 0.35295 0.37490 0.38430 0.39233 Alpha virt. eigenvalues -- 0.40925 0.41993 0.42556 0.42912 0.44794 Alpha virt. eigenvalues -- 0.45162 0.46293 0.46963 0.48215 0.49191 Alpha virt. eigenvalues -- 0.50347 0.51835 0.56042 0.56995 0.60108 Alpha virt. eigenvalues -- 0.61341 0.61762 0.62721 0.64448 0.66384 Alpha virt. eigenvalues -- 0.67163 0.69536 0.73178 0.76556 0.76572 Alpha virt. eigenvalues -- 0.77952 0.78764 0.79647 0.81738 0.83726 Alpha virt. eigenvalues -- 0.86289 0.87155 0.89640 0.90271 0.92375 Alpha virt. eigenvalues -- 0.93369 0.98886 1.01088 1.01959 1.06696 Alpha virt. eigenvalues -- 1.07820 1.08902 1.09296 1.10891 1.11902 Alpha virt. eigenvalues -- 1.14723 1.16513 1.19771 1.21330 1.22742 Alpha virt. eigenvalues -- 1.25106 1.26085 1.27678 1.32304 1.32650 Alpha virt. eigenvalues -- 1.33860 1.35909 1.37981 1.42863 1.43585 Alpha virt. eigenvalues -- 1.43855 1.46290 1.47488 1.49572 1.53418 Alpha virt. eigenvalues -- 1.53635 1.54046 1.59861 1.63408 1.64552 Alpha virt. eigenvalues -- 1.68095 1.70748 1.73318 1.75664 1.78682 Alpha virt. eigenvalues -- 1.78808 1.81079 1.82948 1.85371 1.89240 Alpha virt. eigenvalues -- 1.92081 1.92304 1.96425 2.00725 2.01364 Alpha virt. eigenvalues -- 2.02220 2.04003 2.08601 2.10803 2.11429 Alpha virt. eigenvalues -- 2.14813 2.16321 2.22863 2.23761 2.28546 Alpha virt. eigenvalues -- 2.29342 2.31298 2.31372 2.36945 2.37844 Alpha virt. eigenvalues -- 2.39485 2.41633 2.42828 2.46794 2.47923 Alpha virt. eigenvalues -- 2.53312 2.54470 2.57558 2.59258 2.63969 Alpha virt. eigenvalues -- 2.65151 2.66149 2.68021 2.69866 2.72086 Alpha virt. eigenvalues -- 2.72206 2.73438 2.77240 2.79796 2.79973 Alpha virt. eigenvalues -- 2.80902 2.84380 2.88468 2.89361 2.90315 Alpha virt. eigenvalues -- 2.93137 2.94546 2.96458 2.99298 3.01432 Alpha virt. eigenvalues -- 3.02305 3.03798 3.04416 3.05557 3.05833 Alpha virt. eigenvalues -- 3.07019 3.09441 3.09715 3.10277 3.11308 Alpha virt. eigenvalues -- 3.12818 3.14622 3.17759 3.22669 3.24673 Alpha virt. eigenvalues -- 3.25676 3.29240 3.31584 3.32281 3.35225 Alpha virt. eigenvalues -- 3.36785 3.39054 3.39597 3.40573 3.41292 Alpha virt. eigenvalues -- 3.43469 3.52250 3.53498 3.60361 3.64407 Alpha virt. eigenvalues -- 3.65805 3.65846 3.66022 3.73402 3.73964 Alpha virt. eigenvalues -- 3.74830 3.76080 3.76479 3.77316 3.79184 Alpha virt. eigenvalues -- 3.83170 3.84303 3.86654 3.91007 3.94091 Alpha virt. eigenvalues -- 3.94848 4.02798 4.05288 4.06651 4.06736 Alpha virt. eigenvalues -- 4.08721 4.10095 4.13298 4.17683 4.21092 Alpha virt. eigenvalues -- 4.23536 4.27484 4.28460 4.29733 4.29845 Alpha virt. eigenvalues -- 4.30291 4.31929 4.32744 4.38136 4.48093 Alpha virt. eigenvalues -- 4.53972 4.58791 4.65910 4.66051 4.66092 Alpha virt. eigenvalues -- 4.70023 4.71837 4.78832 4.86265 4.86795 Alpha virt. eigenvalues -- 4.94597 4.98335 4.98374 4.99705 5.00444 Alpha virt. eigenvalues -- 5.08044 5.20062 5.21820 5.30549 5.49931 Alpha virt. eigenvalues -- 5.52819 5.73367 5.73380 5.77583 5.85189 Alpha virt. eigenvalues -- 6.06366 6.25496 6.48546 6.90673 6.93255 Alpha virt. eigenvalues -- 7.01927 7.10186 7.27712 7.38341 7.68472 Alpha virt. eigenvalues -- 8.16983 8.35797 8.44072 8.78112 8.98805 Alpha virt. eigenvalues -- 9.13321 11.64988 11.88685 12.49310 12.60296 Alpha virt. eigenvalues -- 13.14799 15.35990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699910 0.391875 0.010834 -0.052907 0.010834 0.391875 2 C 0.391875 5.264919 0.290673 -0.024830 -0.043682 -0.030764 3 C 0.010834 0.290673 5.160858 0.402305 -0.027706 -0.043682 4 C -0.052907 -0.024830 0.402305 5.084402 0.402305 -0.024830 5 C 0.010834 -0.043682 -0.027706 0.402305 5.160858 0.290673 6 C 0.391875 -0.030764 -0.043682 -0.024830 0.290673 5.264919 7 H -0.055359 0.012225 -0.003436 0.008105 -0.049011 0.425689 8 H 0.004257 -0.001905 0.008442 -0.049667 0.418361 -0.033635 9 Br -0.000148 0.007634 -0.074866 0.297070 -0.074866 0.007634 10 H 0.004257 -0.033635 0.418361 -0.049667 0.008442 -0.001905 11 H -0.055359 0.425689 -0.049011 0.008105 -0.003436 0.012225 12 F 0.368966 -0.076524 0.010866 -0.001718 0.010866 -0.076524 7 8 9 10 11 12 1 C -0.055359 0.004257 -0.000148 0.004257 -0.055359 0.368966 2 C 0.012225 -0.001905 0.007634 -0.033635 0.425689 -0.076524 3 C -0.003436 0.008442 -0.074866 0.418361 -0.049011 0.010866 4 C 0.008105 -0.049667 0.297070 -0.049667 0.008105 -0.001718 5 C -0.049011 0.418361 -0.074866 0.008442 -0.003436 0.010866 6 C 0.425689 -0.033635 0.007634 -0.001905 0.012225 -0.076524 7 H 0.535906 -0.007700 -0.000239 0.000039 -0.000150 0.001373 8 H -0.007700 0.519819 -0.001601 -0.000162 0.000039 -0.000021 9 Br -0.000239 -0.001601 34.934878 -0.001601 -0.000239 0.000004 10 H 0.000039 -0.000162 -0.001601 0.519819 -0.007700 -0.000021 11 H -0.000150 0.000039 -0.000239 -0.007700 0.535906 0.001373 12 F 0.001373 -0.000021 0.000004 -0.000021 0.001373 8.932036 Mulliken charges: 1 1 C 0.280966 2 C -0.181673 3 C -0.103637 4 C 0.001329 5 C -0.103637 6 C -0.181673 7 H 0.132558 8 H 0.143773 9 Br -0.093661 10 H 0.143773 11 H 0.132558 12 F -0.170676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280966 2 C -0.049115 3 C 0.040136 4 C 0.001329 5 C 0.040136 6 C -0.049115 9 Br -0.093661 12 F -0.170676 APT charges: 1 1 C 0.598750 2 C -0.104640 3 C -0.073901 4 C 0.262577 5 C -0.073901 6 C -0.104640 7 H 0.073413 8 H 0.075311 9 Br -0.219484 10 H 0.075311 11 H 0.073413 12 F -0.582209 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.598750 2 C -0.031227 3 C 0.001411 4 C 0.262577 5 C 0.001411 6 C -0.031227 9 Br -0.219484 12 F -0.582209 Electronic spatial extent (au): = 1687.7458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2798 Tot= 0.2798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6589 YY= -50.7760 ZZ= -63.3416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4001 YY= 7.4828 ZZ= -5.0827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 72.5992 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6271 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.2076 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.8510 YYYY= -276.6057 ZZZZ= -1535.6278 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.7220 XXZZ= -258.7190 YYZZ= -272.8024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.229729580235D+02 E-N=-7.972657228152D+03 KE= 2.900330875539D+03 Symmetry A1 KE= 2.093660073675D+03 Symmetry A2 KE= 4.529532566192D+01 Symmetry B1 KE= 3.435438445273D+02 Symmetry B2 KE= 4.178316316749D+02 Exact polarizability: 43.466 0.000 83.705 0.000 0.000 117.481 Approx polarizability: 62.625 0.000 117.061 0.000 0.000 144.288 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 1 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -8.3032 0.0058 0.0091 0.0100 9.9701 42.1646 Low frequencies --- 114.9625 227.0171 295.5781 Diagonal vibrational polarizability: 5.5660855 0.9333719 7.6911911 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 A1 Frequencies -- 114.9601 227.0126 295.5781 Red. masses -- 10.6327 7.9955 17.4891 Frc consts -- 0.0828 0.2428 0.9002 IR Inten -- 0.4651 0.5693 0.1055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.40 2 6 0.20 0.00 0.00 0.00 0.12 0.15 0.00 0.06 -0.27 3 6 0.36 0.00 0.00 0.00 0.30 0.12 0.00 0.07 -0.22 4 6 0.32 0.00 0.00 0.00 0.35 0.00 0.00 0.00 -0.02 5 6 0.36 0.00 0.00 0.00 0.30 -0.12 0.00 -0.07 -0.22 6 6 0.20 0.00 0.00 0.00 0.12 -0.15 0.00 -0.06 -0.27 7 1 0.12 0.00 0.00 0.00 0.05 -0.25 0.00 0.00 -0.17 8 1 0.40 0.00 0.00 0.00 0.37 -0.23 0.00 0.00 -0.34 9 35 -0.12 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 0.33 10 1 0.40 0.00 0.00 0.00 0.37 0.23 0.00 0.00 -0.34 11 1 0.12 0.00 0.00 0.00 0.05 0.25 0.00 0.00 -0.17 12 9 -0.45 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 -0.44 4 5 6 B1 B2 A2 Frequencies -- 333.0814 425.1248 432.7590 Red. masses -- 7.3847 5.4266 3.0202 Frc consts -- 0.4827 0.5778 0.3333 IR Inten -- 1.9303 2.5645 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 0.00 0.00 0.24 0.00 0.00 0.00 0.00 2 6 0.30 0.00 0.00 0.00 0.23 -0.07 0.22 0.00 0.00 3 6 -0.17 0.00 0.00 0.00 -0.09 -0.11 -0.21 0.00 0.00 4 6 -0.43 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 5 6 -0.17 0.00 0.00 0.00 -0.09 0.11 0.21 0.00 0.00 6 6 0.30 0.00 0.00 0.00 0.23 0.07 -0.22 0.00 0.00 7 1 0.43 0.00 0.00 0.00 0.36 0.30 -0.44 0.00 0.00 8 1 -0.22 0.00 0.00 0.00 -0.19 0.28 0.47 0.00 0.00 9 35 0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 1 -0.22 0.00 0.00 0.00 -0.19 -0.28 -0.47 0.00 0.00 11 1 0.43 0.00 0.00 0.00 0.36 -0.30 0.44 0.00 0.00 12 9 -0.23 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 7 8 9 B1 A1 B2 Frequencies -- 520.5743 609.5571 642.4612 Red. masses -- 2.5980 8.0232 7.2254 Frc consts -- 0.4148 1.7564 1.7571 IR Inten -- 17.4913 32.9312 0.0570 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 0.00 0.00 0.00 -0.20 0.00 0.10 0.00 2 6 -0.02 0.00 0.00 0.00 0.17 0.18 0.00 0.18 0.30 3 6 -0.09 0.00 0.00 0.00 0.14 0.22 0.00 -0.22 0.31 4 6 0.23 0.00 0.00 0.00 0.00 0.33 0.00 -0.11 0.00 5 6 -0.09 0.00 0.00 0.00 -0.14 0.22 0.00 -0.22 -0.31 6 6 -0.02 0.00 0.00 0.00 -0.17 0.18 0.00 0.18 -0.30 7 1 -0.42 0.00 0.00 0.00 0.01 0.47 0.00 0.23 -0.21 8 1 -0.50 0.00 0.00 0.00 -0.06 0.09 0.00 -0.27 -0.23 9 35 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.01 0.00 10 1 -0.50 0.00 0.00 0.00 0.06 0.09 0.00 -0.27 0.23 11 1 -0.42 0.00 0.00 0.00 -0.01 0.47 0.00 0.23 0.21 12 9 -0.06 0.00 0.00 0.00 0.00 -0.35 0.00 0.11 0.00 10 11 12 B1 A1 A2 Frequencies -- 728.4767 847.6042 849.9842 Red. masses -- 3.5752 6.5890 1.2436 Frc consts -- 1.1179 2.7891 0.5294 IR Inten -- 0.1140 1.5148 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 -0.14 0.00 0.00 0.00 0.21 -0.07 -0.08 0.00 0.00 3 6 0.16 0.00 0.00 0.00 0.31 -0.16 -0.07 0.00 0.00 4 6 -0.26 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 5 6 0.16 0.00 0.00 0.00 -0.31 -0.16 0.07 0.00 0.00 6 6 -0.14 0.00 0.00 0.00 -0.21 -0.07 0.08 0.00 0.00 7 1 -0.53 0.00 0.00 0.00 -0.15 0.05 -0.53 0.00 0.00 8 1 0.32 0.00 0.00 0.00 -0.14 -0.47 -0.46 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.32 0.00 0.00 0.00 0.14 -0.47 0.46 0.00 0.00 11 1 -0.53 0.00 0.00 0.00 0.15 0.05 0.53 0.00 0.00 12 9 -0.02 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 13 14 15 B1 B1 A2 Frequencies -- 872.0912 983.7581 1003.1354 Red. masses -- 1.6037 1.3509 1.3445 Frc consts -- 0.7186 0.7703 0.7971 IR Inten -- 67.7577 0.3798 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 3 6 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 4 6 0.08 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 6 6 -0.09 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 7 1 0.48 0.00 0.00 -0.47 0.00 0.00 0.46 0.00 0.00 8 1 0.49 0.00 0.00 0.51 0.00 0.00 -0.52 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.49 0.00 0.00 0.51 0.00 0.00 0.52 0.00 0.00 11 1 0.48 0.00 0.00 -0.47 0.00 0.00 -0.46 0.00 0.00 12 9 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 A1 B2 Frequencies -- 1037.3571 1105.7779 1120.6241 Red. masses -- 3.3770 2.6071 1.2488 Frc consts -- 2.1411 1.8782 0.9240 IR Inten -- 20.3347 34.0386 7.3937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.01 0.00 2 6 0.00 0.26 0.07 0.00 -0.05 -0.09 0.00 -0.03 -0.06 3 6 0.00 -0.15 0.02 0.00 -0.09 0.03 0.00 -0.02 0.07 4 6 0.00 0.00 -0.14 0.00 0.00 0.32 0.00 0.04 0.00 5 6 0.00 0.15 0.02 0.00 0.09 0.03 0.00 -0.02 -0.07 6 6 0.00 -0.26 0.07 0.00 0.05 -0.09 0.00 -0.03 0.06 7 1 0.00 -0.46 -0.25 0.00 -0.19 -0.51 0.00 0.23 0.50 8 1 0.00 0.28 -0.20 0.00 0.27 -0.24 0.00 0.17 -0.40 9 35 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 -0.28 -0.20 0.00 -0.27 -0.24 0.00 0.17 0.40 11 1 0.00 0.46 -0.25 0.00 0.19 -0.51 0.00 0.23 -0.50 12 9 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A1 A1 B2 Frequencies -- 1185.6444 1295.9662 1317.2438 Red. masses -- 1.1506 4.1807 1.2567 Frc consts -- 0.9529 4.1370 1.2848 IR Inten -- 6.0418 104.0916 1.9589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.39 0.00 -0.11 0.00 2 6 0.00 0.02 -0.02 0.00 -0.03 0.13 0.00 -0.01 0.03 3 6 0.00 0.06 0.03 0.00 0.10 -0.09 0.00 0.03 0.04 4 6 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.06 0.00 5 6 0.00 -0.06 0.03 0.00 -0.10 -0.09 0.00 0.03 -0.04 6 6 0.00 -0.02 -0.02 0.00 0.03 0.13 0.00 -0.01 -0.03 7 1 0.00 -0.25 -0.41 0.00 -0.18 -0.19 0.00 0.23 0.36 8 1 0.00 -0.29 0.42 0.00 0.13 -0.53 0.00 -0.27 0.48 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.29 0.42 0.00 -0.13 -0.53 0.00 -0.27 -0.48 11 1 0.00 0.25 -0.41 0.00 0.18 -0.19 0.00 0.23 -0.36 12 9 0.00 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 22 23 24 B2 B2 A1 Frequencies -- 1321.7567 1454.2307 1545.2723 Red. masses -- 10.4014 3.4041 2.7642 Frc consts -- 10.7065 4.2415 3.8889 IR Inten -- 0.0317 2.0455 175.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.40 0.00 0.00 -0.16 0.00 0.00 0.00 0.19 2 6 0.00 -0.22 0.24 0.00 0.03 0.20 0.00 0.11 -0.05 3 6 0.00 -0.23 -0.24 0.00 0.06 -0.18 0.00 -0.12 -0.14 4 6 0.00 0.51 0.00 0.00 -0.18 0.00 0.00 0.00 0.15 5 6 0.00 -0.23 0.24 0.00 0.06 0.18 0.00 0.12 -0.14 6 6 0.00 -0.22 -0.24 0.00 0.03 -0.20 0.00 -0.11 -0.05 7 1 0.00 0.06 0.24 0.00 0.35 0.28 0.00 0.12 0.38 8 1 0.00 -0.11 0.00 0.00 0.35 -0.26 0.00 -0.22 0.46 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.11 0.00 0.00 0.35 0.26 0.00 0.22 0.46 11 1 0.00 0.06 -0.24 0.00 0.35 -0.28 0.00 -0.12 0.38 12 9 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.05 25 26 27 A1 B2 A1 Frequencies -- 1678.5578 1680.4318 3211.9241 Red. masses -- 6.5656 8.0492 1.0896 Frc consts -- 10.8992 13.3919 6.6229 IR Inten -- 19.8009 3.6327 0.2450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.27 0.00 0.46 0.00 0.00 0.00 0.00 2 6 0.00 -0.11 0.33 0.00 -0.26 0.10 0.00 0.03 0.02 3 6 0.00 -0.07 -0.28 0.00 0.23 0.12 0.00 -0.04 0.02 4 6 0.00 0.00 0.14 0.00 -0.37 0.00 0.00 0.00 0.00 5 6 0.00 0.07 -0.28 0.00 0.23 -0.12 0.00 0.04 0.02 6 6 0.00 0.11 0.33 0.00 -0.26 -0.10 0.00 -0.03 0.02 7 1 0.00 -0.27 -0.31 0.00 -0.07 0.29 0.00 0.35 -0.21 8 1 0.00 -0.21 0.18 0.00 0.01 0.31 0.00 -0.50 -0.29 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.21 0.18 0.00 0.01 -0.31 0.00 0.50 -0.29 11 1 0.00 0.27 -0.31 0.00 -0.07 -0.29 0.00 -0.35 -0.21 12 9 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 28 29 30 B2 B2 A1 Frequencies -- 3213.4573 3226.2528 3227.1455 Red. masses -- 1.0902 1.0963 1.0967 Frc consts -- 6.6331 6.7229 6.7295 IR Inten -- 0.0205 0.1896 0.9562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.01 0.00 -0.05 -0.03 0.00 0.04 0.03 3 6 0.00 -0.05 0.03 0.00 -0.03 0.02 0.00 0.03 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.03 0.00 -0.03 -0.02 0.00 -0.03 -0.02 6 6 0.00 0.03 -0.01 0.00 -0.05 0.03 0.00 -0.04 0.03 7 1 0.00 -0.31 0.18 0.00 0.52 -0.31 0.00 0.49 -0.30 8 1 0.00 0.52 0.30 0.00 0.31 0.18 0.00 0.35 0.21 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.52 -0.30 0.00 0.31 -0.18 0.00 -0.35 0.21 11 1 0.00 -0.31 -0.18 0.00 0.52 0.31 0.00 -0.49 -0.30 12 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 9 and mass 18.99840 Molecular mass: 173.94804 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 315.743542892.562173208.30571 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) 0.27432 0.02994 0.02700 Rotational constants (GHZ): 5.71585 0.62392 0.56252 Zero-point vibrational energy 218365.1 (Joules/Mol) 52.19052 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 165.40 326.62 425.27 479.23 611.66 (Kelvin) 622.64 748.99 877.02 924.36 1048.11 1219.51 1222.94 1254.74 1415.41 1443.29 1492.52 1590.97 1612.33 1705.88 1864.60 1895.22 1901.71 2092.31 2223.30 2415.07 2417.76 4621.24 4623.44 4641.85 4643.14 Zero-point correction= 0.083171 (Hartree/Particle) Thermal correction to Energy= 0.089614 Thermal correction to Enthalpy= 0.090558 Thermal correction to Gibbs Free Energy= 0.051743 Sum of electronic and zero-point Energies= -2905.032931 Sum of electronic and thermal Energies= -2905.026488 Sum of electronic and thermal Enthalpies= -2905.025544 Sum of electronic and thermal Free Energies= -2905.064359 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.234 23.944 81.694 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.368 Rotational 0.889 2.981 28.084 Vibrational 54.456 17.982 12.241 Vibration 1 0.608 1.937 3.183 Vibration 2 0.651 1.800 1.902 Vibration 3 0.690 1.682 1.442 Vibration 4 0.715 1.609 1.245 Vibration 5 0.787 1.416 0.875 Vibration 6 0.794 1.399 0.850 Vibration 7 0.876 1.204 0.609 Vibration 8 0.969 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.158492D-23 -23.799993 -54.801509 Total V=0 0.285680D+15 14.455879 33.285892 Vib (Bot) 0.573667D-37 -37.241340 -85.751355 Vib (Bot) 1 0.177967D+01 0.250340 0.576428 Vib (Bot) 2 0.868738D+00 -0.061111 -0.140714 Vib (Bot) 3 0.644998D+00 -0.190441 -0.438507 Vib (Bot) 4 0.559896D+00 -0.251892 -0.580003 Vib (Bot) 5 0.411407D+00 -0.385728 -0.888172 Vib (Bot) 6 0.401755D+00 -0.396039 -0.911913 Vib (Bot) 7 0.309905D+00 -0.508771 -1.171488 Vib (Bot) 8 0.242553D+00 -0.615192 -1.416533 Vib (V=0) 0.103403D+02 1.014532 2.336046 Vib (V=0) 1 0.234857D+01 0.370804 0.853809 Vib (V=0) 2 0.150235D+01 0.176771 0.407030 Vib (V=0) 3 0.131610D+01 0.119290 0.274675 Vib (V=0) 4 0.125066D+01 0.097138 0.223668 Vib (V=0) 5 0.114750D+01 0.059753 0.137585 Vib (V=0) 6 0.114141D+01 0.057442 0.132265 Vib (V=0) 7 0.108825D+01 0.036730 0.084574 Vib (V=0) 8 0.105573D+01 0.023552 0.054229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.901747D+08 7.955085 18.317259 Rotational 0.306382D+06 5.486263 12.632587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087643 0.000000000 -0.000048454 2 6 0.000090606 0.000000000 -0.000017124 3 6 -0.000026353 0.000000000 -0.000021880 4 6 -0.000025210 0.000000000 -0.000013938 5 6 -0.000032544 0.000000000 -0.000010682 6 6 0.000033682 0.000000000 0.000085838 7 1 -0.000010556 0.000000000 -0.000011021 8 1 -0.000009919 0.000000000 0.000006191 9 35 0.000010822 0.000000000 0.000005983 10 1 -0.000000032 0.000000000 -0.000011692 11 1 -0.000014947 0.000000000 -0.000003078 12 9 0.000072094 0.000000000 0.000039858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090606 RMS 0.000032442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082379 RMS 0.000018580 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 --- 0.01764 0.01824 0.01896 0.02256 0.02586 Eigenvalues --- 0.02767 0.02906 0.03078 0.03494 0.10318 Eigenvalues --- 0.10740 0.11521 0.12246 0.15662 0.17284 Eigenvalues --- 0.18414 0.18980 0.21861 0.24315 0.29964 Eigenvalues --- 0.36359 0.36565 0.36622 0.36625 0.40210 Eigenvalues --- 0.43608 0.47293 0.49601 0.49787 0.54702 Angle between quadratic step and forces= 28.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.33D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60931 -0.00004 0.00000 -0.00005 -0.00005 2.60927 R2 2.60931 -0.00004 0.00000 -0.00005 -0.00005 2.60927 R3 2.53173 -0.00008 0.00000 -0.00022 -0.00022 2.53151 R4 2.62063 -0.00005 0.00000 -0.00011 -0.00011 2.62052 R5 2.04174 0.00001 0.00000 0.00004 0.00004 2.04178 R6 2.61908 -0.00003 0.00000 -0.00004 -0.00004 2.61904 R7 2.04119 -0.00001 0.00000 -0.00003 -0.00003 2.04115 R8 2.61908 -0.00003 0.00000 -0.00004 -0.00004 2.61904 R9 3.57918 0.00001 0.00000 0.00006 0.00006 3.57924 R10 2.62063 -0.00005 0.00000 -0.00011 -0.00011 2.62052 R11 2.04119 -0.00001 0.00000 -0.00003 -0.00003 2.04115 R12 2.04174 0.00001 0.00000 0.00004 0.00004 2.04178 A1 2.13312 -0.00003 0.00000 -0.00017 -0.00017 2.13295 A2 2.07503 0.00001 0.00000 0.00009 0.00009 2.07512 A3 2.07503 0.00001 0.00000 0.00009 0.00009 2.07512 A4 2.07374 0.00002 0.00000 0.00012 0.00012 2.07386 A5 2.08844 -0.00002 0.00000 -0.00014 -0.00014 2.08831 A6 2.12100 0.00000 0.00000 0.00002 0.00002 2.12102 A7 2.08567 0.00000 0.00000 -0.00001 -0.00001 2.08566 A8 2.10094 0.00000 0.00000 0.00001 0.00001 2.10095 A9 2.09657 0.00000 0.00000 0.00001 0.00001 2.09658 A10 2.11442 -0.00001 0.00000 -0.00004 -0.00004 2.11438 A11 2.08438 0.00001 0.00000 0.00002 0.00002 2.08440 A12 2.08438 0.00001 0.00000 0.00002 0.00002 2.08440 A13 2.08567 0.00000 0.00000 -0.00001 -0.00001 2.08566 A14 2.09657 0.00000 0.00000 0.00001 0.00001 2.09658 A15 2.10094 0.00000 0.00000 0.00001 0.00001 2.10095 A16 2.07374 0.00002 0.00000 0.00012 0.00012 2.07386 A17 2.08844 -0.00002 0.00000 -0.00014 -0.00014 2.08831 A18 2.12100 0.00000 0.00000 0.00002 0.00002 2.12102 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.692976D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3808 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3808 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3397 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3868 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0804 -DE/DX = 0.0 ! ! R6 R(3,4) 1.386 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0801 -DE/DX = 0.0 ! ! R8 R(4,5) 1.386 -DE/DX = 0.0 ! ! R9 R(4,9) 1.894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3868 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0801 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.219 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8905 -DE/DX = 0.0 ! ! A3 A(6,1,12) 118.8905 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8167 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.6591 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.5243 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5002 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.3751 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.1248 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1474 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.4263 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4263 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5002 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.1248 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3751 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8167 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6591 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.5243 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-12\Freq\RM062X\CC-pVTZ\C6H4Br1F1\ZDANOVSKAIA\25-May -2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVT Z Freq\\4-fluoro-bromobenzene (C6H4FBr)\\0,1\C,0.0066693244,0.,0.00368 7146\C,0.0055624479,0.,1.3844744694\C,1.2200738982,0.,2.0538865265\C,2 .4000605307,0.,1.3268957076\C,2.388210174,0.,-0.0590132622\C,1.1754279 307,0.,-0.7315530718\H,1.1280357616,0.,-1.8109535131\H,3.3177990183,0. ,-0.6090924848\Br,4.0576252564,0.,2.2432957641\H,1.2485837945,0.,3.133 659538\H,-0.9337524725,0.,1.9183647303\F,-1.1658084191,0.,-0.644528066 2\\Version=EM64L-G09RevD.01\State=1-A1\HF=-2905.1161019\RMSD=1.198e-09 \RMSF=3.244e-05\ZeroPoint=0.0831709\Thermal=0.0896141\Dipole=-0.096329 5,0.,-0.0532567\DipoleDeriv=1.1793686,0.,0.5468702,0.,0.1243374,0.,0.5 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File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 10:42:52 2016.