Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672909/Gau-23388.inp" -scrdir="/scratch/webmo-13362/672909/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23389. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ---------------------------------------- C6H4Br UW-Bootcamp 4-bromophenyl radical ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Br 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.38844 B2 1.38844 B3 1.39062 B4 1.38795 B5 1.39062 B6 1.08157 B7 1.91553 B8 1.08157 B9 1.08178 B10 1.08178 A1 120.95515 A2 119.51707 A3 119.50312 A4 119.51707 A5 119.97838 A6 119.49777 A7 120.5185 A8 120.23889 A9 120.24404 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 estimate D2E/DX2 ! ! R2 R(1,6) 1.3906 estimate D2E/DX2 ! ! R3 R(1,11) 1.0818 estimate D2E/DX2 ! ! R4 R(2,3) 1.3884 estimate D2E/DX2 ! ! R5 R(3,4) 1.3906 estimate D2E/DX2 ! ! R6 R(3,10) 1.0818 estimate D2E/DX2 ! ! R7 R(4,5) 1.388 estimate D2E/DX2 ! ! R8 R(4,9) 1.0816 estimate D2E/DX2 ! ! R9 R(5,6) 1.388 estimate D2E/DX2 ! ! R10 R(5,8) 1.9155 estimate D2E/DX2 ! ! R11 R(6,7) 1.0816 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.5171 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.244 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.2389 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9552 estimate D2E/DX2 ! ! A5 A(2,3,4) 119.5171 estimate D2E/DX2 ! ! A6 A(2,3,10) 120.244 estimate D2E/DX2 ! ! A7 A(4,3,10) 120.2389 estimate D2E/DX2 ! ! A8 A(3,4,5) 119.5031 estimate D2E/DX2 ! ! A9 A(3,4,9) 119.9784 estimate D2E/DX2 ! ! A10 A(5,4,9) 120.5185 estimate D2E/DX2 ! ! A11 A(4,5,6) 121.0045 estimate D2E/DX2 ! ! A12 A(4,5,8) 119.4978 estimate D2E/DX2 ! ! A13 A(6,5,8) 119.4978 estimate D2E/DX2 ! ! A14 A(1,6,5) 119.5031 estimate D2E/DX2 ! ! A15 A(1,6,7) 119.9784 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.5185 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D5 D(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(11,1,6,7) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D11 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D17 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D19 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D20 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.388441 3 6 0 1.190686 0.000000 2.102609 4 6 0 2.400683 0.000000 1.417251 5 6 0 2.400086 0.000000 0.029298 6 6 0 1.210126 0.000000 -0.685132 7 1 0 1.218834 0.000000 -1.766671 8 35 0 4.066908 0.000000 -0.914606 9 1 0 3.332658 0.000000 1.966091 10 1 0 1.177260 0.000000 3.184302 11 1 0 -0.934533 0.000000 -0.544873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388441 0.000000 3 C 2.416340 1.388441 0.000000 4 C 2.787809 2.400856 1.390615 0.000000 5 C 2.400265 2.758203 2.400265 1.387954 0.000000 6 C 1.390615 2.400856 2.787809 2.416080 1.387954 7 H 2.146318 3.382349 3.869383 3.396193 2.149619 8 Br 4.168483 4.673732 4.168483 2.865984 1.915529 9 H 3.869383 3.382349 2.146318 1.081574 2.149619 10 H 3.394955 2.147337 1.081776 2.149240 3.383690 11 H 1.081776 2.147337 3.394955 3.869574 3.383690 6 7 8 9 10 6 C 0.000000 7 H 1.081574 0.000000 8 Br 2.865984 2.972800 0.000000 9 H 3.396193 4.289728 2.972800 0.000000 10 H 3.869574 4.951148 5.015089 2.475839 0.000000 11 H 2.149240 2.475839 5.015089 4.951148 4.285606 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.208170 -2.232452 2 6 0 0.000000 0.000000 -2.916626 3 6 0 -0.000000 -1.208170 -2.232452 4 6 0 0.000000 -1.208040 -0.841837 5 6 0 0.000000 0.000000 -0.158423 6 6 0 0.000000 1.208040 -0.841837 7 1 0 0.000000 2.144864 -0.301316 8 35 0 -0.000000 -0.000000 1.757106 9 1 0 -0.000000 -2.144864 -0.301316 10 1 0 0.000000 -2.142803 -2.777154 11 1 0 0.000000 2.142803 -2.777154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7050309 1.0202994 0.8655098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 418.1113949716 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 239 RedAO= T EigKep= 3.57D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) (A1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=518002488. 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(UB3LYP) = -2805.16446288 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -482.82474 -62.47896 -56.29884 -56.29487 -56.29480 Alpha occ. eigenvalues -- -10.24237 -10.22007 -10.20263 -10.20260 -10.20122 Alpha occ. eigenvalues -- -10.20121 -8.69748 -6.52865 -6.51596 -6.51575 Alpha occ. eigenvalues -- -2.63900 -2.63526 -2.63517 -2.62503 -2.62500 Alpha occ. eigenvalues -- -0.89528 -0.81861 -0.77902 -0.73767 -0.63665 Alpha occ. eigenvalues -- -0.61114 -0.52202 -0.48783 -0.47641 -0.45333 Alpha occ. eigenvalues -- -0.40582 -0.40010 -0.38014 -0.32844 -0.30012 Alpha occ. eigenvalues -- -0.28213 -0.27650 -0.26029 Alpha virt. eigenvalues -- -0.03712 -0.03633 -0.02259 0.00093 0.01700 Alpha virt. eigenvalues -- 0.02522 0.04456 0.04585 0.04953 0.05354 Alpha virt. eigenvalues -- 0.07126 0.07283 0.08136 0.08359 0.10151 Alpha virt. eigenvalues -- 0.11112 0.11806 0.12300 0.12925 0.13257 Alpha virt. eigenvalues -- 0.13635 0.15236 0.15920 0.16545 0.17804 Alpha virt. eigenvalues -- 0.18454 0.18746 0.19075 0.19711 0.20688 Alpha virt. eigenvalues -- 0.21137 0.22836 0.23302 0.23970 0.24846 Alpha virt. eigenvalues -- 0.25779 0.28500 0.28947 0.31450 0.31569 Alpha virt. eigenvalues -- 0.32709 0.34526 0.37168 0.39349 0.39460 Alpha virt. eigenvalues -- 0.40796 0.44810 0.45947 0.47161 0.50027 Alpha virt. eigenvalues -- 0.50171 0.51050 0.51948 0.52379 0.53698 Alpha virt. eigenvalues -- 0.54506 0.56542 0.56611 0.57071 0.57707 Alpha virt. eigenvalues -- 0.59260 0.62339 0.62448 0.63418 0.63662 Alpha virt. eigenvalues -- 0.64535 0.67323 0.68228 0.70561 0.74428 Alpha virt. eigenvalues -- 0.74990 0.76045 0.76074 0.78790 0.80174 Alpha virt. eigenvalues -- 0.80963 0.81869 0.82132 0.82709 0.84160 Alpha virt. eigenvalues -- 0.89297 0.89408 0.90400 0.99989 1.00135 Alpha virt. eigenvalues -- 1.10486 1.10862 1.10889 1.12544 1.19058 Alpha virt. eigenvalues -- 1.21869 1.22263 1.23510 1.28440 1.28535 Alpha virt. eigenvalues -- 1.28655 1.31629 1.32785 1.33595 1.40398 Alpha virt. eigenvalues -- 1.46540 1.48553 1.49981 1.54156 1.55948 Alpha virt. eigenvalues -- 1.57516 1.57549 1.63959 1.72526 1.76037 Alpha virt. eigenvalues -- 1.77664 1.81788 1.86167 1.89289 1.96688 Alpha virt. eigenvalues -- 1.97876 1.99046 2.07213 2.07213 2.11487 Alpha virt. eigenvalues -- 2.23631 2.24061 2.33270 2.34934 2.35697 Alpha virt. eigenvalues -- 2.49795 2.57483 2.60695 2.66417 2.70768 Alpha virt. eigenvalues -- 2.72175 2.73952 2.78609 2.79335 2.82299 Alpha virt. eigenvalues -- 2.82709 2.84063 2.91155 2.97136 3.02491 Alpha virt. eigenvalues -- 3.05197 3.07747 3.10132 3.15484 3.15836 Alpha virt. eigenvalues -- 3.19216 3.19435 3.24834 3.26288 3.27108 Alpha virt. eigenvalues -- 3.30755 3.33752 3.36140 3.36167 3.41055 Alpha virt. eigenvalues -- 3.42768 3.49728 3.53839 3.54375 3.54846 Alpha virt. eigenvalues -- 3.57403 3.57656 3.57819 3.61025 3.66949 Alpha virt. eigenvalues -- 3.71869 3.72526 3.77293 3.80068 3.82720 Alpha virt. eigenvalues -- 3.83045 3.90278 3.91294 3.93398 4.00976 Alpha virt. eigenvalues -- 4.35332 4.48588 4.54092 4.68349 4.80049 Alpha virt. eigenvalues -- 5.23068 6.18724 6.23212 6.23689 6.39474 Alpha virt. eigenvalues -- 6.39574 6.97296 7.55752 7.67486 7.85604 Alpha virt. eigenvalues -- 23.53407 23.93934 23.96245 23.97925 24.01860 Alpha virt. eigenvalues -- 24.08746 48.09877 289.76536 289.88516 290.08682 Alpha virt. eigenvalues -- 1020.93494 Beta occ. eigenvalues -- -482.82474 -62.47896 -56.29882 -56.29489 -56.29480 Beta occ. eigenvalues -- -10.24303 -10.20405 -10.20156 -10.20150 -10.20097 Beta occ. eigenvalues -- -10.20095 -8.69748 -6.52861 -6.51599 -6.51575 Beta occ. eigenvalues -- -2.63897 -2.63526 -2.63514 -2.62505 -2.62502 Beta occ. eigenvalues -- -0.89015 -0.81319 -0.77585 -0.72808 -0.63334 Beta occ. eigenvalues -- -0.60208 -0.51164 -0.48114 -0.47084 -0.45011 Beta occ. eigenvalues -- -0.40409 -0.39218 -0.37510 -0.32520 -0.30000 Beta occ. eigenvalues -- -0.28243 -0.25466 Beta virt. eigenvalues -- -0.11460 -0.03781 -0.02676 -0.02265 0.00109 Beta virt. eigenvalues -- 0.01699 0.02739 0.04494 0.04575 0.05319 Beta virt. eigenvalues -- 0.05571 0.07230 0.07278 0.08124 0.08700 Beta virt. eigenvalues -- 0.10222 0.11246 0.12174 0.12320 0.12871 Beta virt. eigenvalues -- 0.13415 0.13644 0.15436 0.16087 0.16733 Beta virt. eigenvalues -- 0.17861 0.18542 0.18919 0.19099 0.19987 Beta virt. eigenvalues -- 0.20835 0.21145 0.22950 0.23402 0.24056 Beta virt. eigenvalues -- 0.24948 0.26105 0.28565 0.29459 0.32222 Beta virt. eigenvalues -- 0.32690 0.32699 0.34595 0.37318 0.39513 Beta virt. eigenvalues -- 0.39853 0.40862 0.45131 0.46735 0.47369 Beta virt. eigenvalues -- 0.50260 0.50671 0.51673 0.51946 0.52621 Beta virt. eigenvalues -- 0.54280 0.55928 0.56967 0.57146 0.57686 Beta virt. eigenvalues -- 0.58822 0.59227 0.62454 0.62620 0.63574 Beta virt. eigenvalues -- 0.64149 0.64997 0.68127 0.68366 0.70697 Beta virt. eigenvalues -- 0.74416 0.75049 0.76366 0.76422 0.80101 Beta virt. eigenvalues -- 0.80754 0.82033 0.82542 0.82750 0.82939 Beta virt. eigenvalues -- 0.84550 0.89356 0.89399 0.90859 1.00189 Beta virt. eigenvalues -- 1.00485 1.10956 1.11003 1.11425 1.13199 Beta virt. eigenvalues -- 1.19649 1.22296 1.22481 1.25923 1.28615 Beta virt. eigenvalues -- 1.28812 1.29567 1.31925 1.33441 1.34778 Beta virt. eigenvalues -- 1.42125 1.46951 1.48788 1.50053 1.54592 Beta virt. eigenvalues -- 1.56647 1.58060 1.58376 1.65627 1.72857 Beta virt. eigenvalues -- 1.76202 1.78359 1.81787 1.86214 1.89489 Beta virt. eigenvalues -- 1.96952 1.98031 1.99134 2.07344 2.07485 Beta virt. eigenvalues -- 2.11646 2.23934 2.24276 2.33479 2.35191 Beta virt. eigenvalues -- 2.36885 2.50103 2.58020 2.61032 2.67065 Beta virt. eigenvalues -- 2.71205 2.72397 2.74342 2.78801 2.80074 Beta virt. eigenvalues -- 2.82166 2.82909 2.84736 2.91418 2.98165 Beta virt. eigenvalues -- 3.02842 3.05648 3.08208 3.11016 3.16408 Beta virt. eigenvalues -- 3.17883 3.19502 3.19689 3.26640 3.27191 Beta virt. eigenvalues -- 3.27279 3.31590 3.35638 3.36606 3.37062 Beta virt. eigenvalues -- 3.41701 3.44208 3.50636 3.54461 3.54950 Beta virt. eigenvalues -- 3.56299 3.57745 3.58079 3.58402 3.62103 Beta virt. eigenvalues -- 3.70311 3.72560 3.72966 3.77539 3.80331 Beta virt. eigenvalues -- 3.84006 3.84996 3.90727 3.91621 3.93716 Beta virt. eigenvalues -- 4.01150 4.36354 4.49058 4.54830 4.68717 Beta virt. eigenvalues -- 4.81014 5.23795 6.18719 6.23208 6.23691 Beta virt. eigenvalues -- 6.39472 6.39583 6.97304 7.55744 7.67487 Beta virt. eigenvalues -- 7.85615 23.53858 23.95017 23.96259 23.98066 Beta virt. eigenvalues -- 24.02119 24.08894 48.09877 289.76533 289.88516 Beta virt. eigenvalues -- 290.086851020.93495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.252566 0.456466 0.137335 -0.347384 0.001748 0.207692 2 C 0.456466 5.114783 0.456466 0.061213 -0.203590 0.061213 3 C 0.137335 0.456466 5.252566 0.207692 0.001748 -0.347384 4 C -0.347384 0.061213 0.207692 5.955358 0.246162 -0.143418 5 C 0.001748 -0.203590 0.001748 0.246162 5.299140 0.246162 6 C 0.207692 0.061213 -0.347384 -0.143418 0.246162 5.955358 7 H -0.038165 0.020948 -0.003659 -0.006717 -0.078421 0.440499 8 Br 0.046149 0.003296 0.046149 0.077223 -0.100449 0.077223 9 H -0.003659 0.020948 -0.038165 0.440499 -0.078421 -0.006717 10 H 0.024629 -0.073484 0.433486 -0.080440 0.028498 -0.006726 11 H 0.433486 -0.073484 0.024629 -0.006726 0.028498 -0.080440 7 8 9 10 11 1 C -0.038165 0.046149 -0.003659 0.024629 0.433486 2 C 0.020948 0.003296 0.020948 -0.073484 -0.073484 3 C -0.003659 0.046149 -0.038165 0.433486 0.024629 4 C -0.006717 0.077223 0.440499 -0.080440 -0.006726 5 C -0.078421 -0.100449 -0.078421 0.028498 0.028498 6 C 0.440499 0.077223 -0.006717 -0.006726 -0.080440 7 H 0.559714 -0.004899 0.000024 0.000067 -0.005791 8 Br -0.004899 34.921246 -0.004899 -0.000320 -0.000320 9 H 0.000024 -0.004899 0.559714 -0.005791 0.000067 10 H 0.000067 -0.000320 -0.005791 0.574307 -0.000270 11 H -0.005791 -0.000320 0.000067 -0.000270 0.574307 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002289 -0.035193 0.032477 -0.032407 0.017715 -0.055297 2 C -0.035193 1.032508 -0.035193 0.019122 -0.032378 0.019122 3 C 0.032477 -0.035193 0.002289 -0.055297 0.017715 -0.032407 4 C -0.032407 0.019122 -0.055297 0.155266 -0.024206 0.047690 5 C 0.017715 -0.032378 0.017715 -0.024206 -0.022129 -0.024206 6 C -0.055297 0.019122 -0.032407 0.047690 -0.024206 0.155266 7 H 0.010048 0.002676 0.002911 -0.004281 0.001149 -0.016899 8 Br -0.002978 -0.000407 -0.002978 0.002633 0.002353 0.002633 9 H 0.002911 0.002676 0.010048 -0.016899 0.001149 -0.004281 10 H 0.002406 -0.015330 0.031715 -0.027566 0.005036 -0.005634 11 H 0.031715 -0.015330 0.002406 -0.005634 0.005036 -0.027566 7 8 9 10 11 1 C 0.010048 -0.002978 0.002911 0.002406 0.031715 2 C 0.002676 -0.000407 0.002676 -0.015330 -0.015330 3 C 0.002911 -0.002978 0.010048 0.031715 0.002406 4 C -0.004281 0.002633 -0.016899 -0.027566 -0.005634 5 C 0.001149 0.002353 0.001149 0.005036 0.005036 6 C -0.016899 0.002633 -0.004281 -0.005634 -0.027566 7 H 0.008703 -0.000224 0.000101 0.000026 0.001819 8 Br -0.000224 -0.000332 -0.000224 0.000086 0.000086 9 H 0.000101 -0.000224 0.008703 0.001819 0.000026 10 H 0.000026 0.000086 0.001819 0.024070 0.000154 11 H 0.001819 0.000086 0.000026 0.000154 0.024070 Mulliken charges and spin densities: 1 2 1 C -0.170861 -0.026312 2 C 0.155224 0.942273 3 C -0.170861 -0.026312 4 C -0.403461 0.058422 5 C 0.608927 -0.052765 6 C -0.403461 0.058422 7 H 0.116401 0.006030 8 Br -0.060399 0.000648 9 H 0.116401 0.006030 10 H 0.106045 0.016782 11 H 0.106045 0.016782 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.064816 -0.009529 2 C 0.155224 0.942273 3 C -0.064816 -0.009529 4 C -0.287059 0.064452 5 C 0.608927 -0.052765 6 C -0.287059 0.064452 8 Br -0.060399 0.000648 Electronic spatial extent (au): = 1176.2320 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.8837 Tot= 0.8837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7194 YY= -46.9951 ZZ= -53.8223 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2071 YY= 5.5172 ZZ= -1.3100 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 71.8678 XYY= -0.0000 XXY= -0.0000 XXZ= 25.3662 XZZ= 0.0000 YZZ= -0.0000 YYZ= 9.9374 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.2956 YYYY= -283.5922 ZZZZ= -1112.2867 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -70.6060 XXZZ= -211.8782 YYZZ= -212.8461 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.181113949716D+02 E-N=-7.525103512080D+03 KE= 2.801359007650D+03 Symmetry A1 KE= 2.006683717239D+03 Symmetry A2 KE= 4.530066023718D+01 Symmetry B1 KE= 3.375634458413D+02 Symmetry B2 KE= 4.118111843326D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP= 1.264629847088D-14 Symmetry B1 SP= 2.817894682311D-14 Symmetry B2 SP= 1.206196062274D-14 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02126 23.89973 8.52802 7.97209 2 C(13) 0.39459 443.59925 158.28724 147.96878 3 C(13) 0.02126 23.89973 8.52802 7.97209 4 C(13) 0.03788 42.57972 15.19350 14.20307 5 C(13) -0.00838 -9.42612 -3.36347 -3.14422 6 C(13) 0.03788 42.57972 15.19350 14.20307 7 H(1) 0.00258 11.54687 4.12021 3.85162 8 Br(79) 0.00824 9.25435 3.30218 3.08692 9 H(1) 0.00258 11.54687 4.12021 3.85162 10 H(1) 0.00971 43.39285 15.48365 14.47430 11 H(1) 0.00971 43.39285 15.48365 14.47430 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.103089 0.050759 0.052330 2 Atom -0.418818 -0.551703 0.970522 3 Atom -0.103089 0.050759 0.052330 4 Atom -0.011031 -0.042537 0.053567 5 Atom -0.051812 0.019440 0.032372 6 Atom -0.011031 -0.042537 0.053567 7 Atom -0.005441 0.003453 0.001988 8 Atom -0.076424 -0.003573 0.079998 9 Atom -0.005441 0.003453 0.001988 10 Atom -0.012932 0.022686 -0.009755 11 Atom -0.012932 0.022686 -0.009755 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000000 0.000000 0.068703 2 Atom 0.000000 -0.000000 0.000000 3 Atom 0.000000 -0.000000 -0.068703 4 Atom 0.000000 -0.000000 -0.008297 5 Atom 0.000000 -0.000000 0.000000 6 Atom -0.000000 0.000000 0.008297 7 Atom -0.000000 -0.000000 0.006922 8 Atom 0.000000 -0.000000 -0.000000 9 Atom 0.000000 -0.000000 -0.006922 10 Atom -0.000000 -0.000000 -0.006824 11 Atom 0.000000 0.000000 0.006824 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1031 -13.834 -4.936 -4.614 1.0000 -0.0000 0.0000 1 C(13) Bbb -0.0172 -2.303 -0.822 -0.768 0.0000 0.7111 -0.7031 Bcc 0.1203 16.137 5.758 5.383 0.0000 0.7031 0.7111 Baa -0.5517 -74.033 -26.417 -24.695 -0.0000 1.0000 -0.0000 2 C(13) Bbb -0.4188 -56.201 -20.054 -18.747 1.0000 0.0000 0.0000 Bcc 0.9705 130.235 46.471 43.442 -0.0000 0.0000 1.0000 Baa -0.1031 -13.834 -4.936 -4.614 1.0000 -0.0000 0.0000 3 C(13) Bbb -0.0172 -2.303 -0.822 -0.768 0.0000 0.7111 0.7031 Bcc 0.1203 16.137 5.758 5.383 -0.0000 -0.7031 0.7111 Baa -0.0432 -5.803 -2.071 -1.936 -0.0000 0.9963 0.0854 4 C(13) Bbb -0.0110 -1.480 -0.528 -0.494 1.0000 0.0000 0.0000 Bcc 0.0543 7.284 2.599 2.430 -0.0000 -0.0854 0.9963 Baa -0.0518 -6.953 -2.481 -2.319 1.0000 -0.0000 0.0000 5 C(13) Bbb 0.0194 2.609 0.931 0.870 0.0000 1.0000 -0.0000 Bcc 0.0324 4.344 1.550 1.449 -0.0000 0.0000 1.0000 Baa -0.0432 -5.803 -2.071 -1.936 0.0000 0.9963 -0.0854 6 C(13) Bbb -0.0110 -1.480 -0.528 -0.494 1.0000 -0.0000 0.0000 Bcc 0.0543 7.284 2.599 2.430 0.0000 0.0854 0.9963 Baa -0.0054 -2.903 -1.036 -0.968 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0042 -2.262 -0.807 -0.755 0.0000 -0.6689 0.7434 Bcc 0.0097 5.165 1.843 1.723 -0.0000 0.7434 0.6689 Baa -0.0764 -10.251 -3.658 -3.419 1.0000 -0.0000 0.0000 8 Br(79) Bbb -0.0036 -0.479 -0.171 -0.160 0.0000 1.0000 0.0000 Bcc 0.0800 10.731 3.829 3.579 -0.0000 -0.0000 1.0000 Baa -0.0054 -2.903 -1.036 -0.968 1.0000 -0.0000 0.0000 9 H(1) Bbb -0.0042 -2.262 -0.807 -0.755 0.0000 0.6689 0.7434 Bcc 0.0097 5.165 1.843 1.723 0.0000 0.7434 -0.6689 Baa -0.0129 -6.900 -2.462 -2.301 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0111 -5.939 -2.119 -1.981 -0.0000 0.1978 0.9802 Bcc 0.0241 12.839 4.581 4.283 -0.0000 0.9802 -0.1978 Baa -0.0129 -6.900 -2.462 -2.301 1.0000 -0.0000 0.0000 11 H(1) Bbb -0.0111 -5.939 -2.119 -1.981 -0.0000 -0.1978 0.9802 Bcc 0.0241 12.839 4.581 4.283 0.0000 0.9802 0.1978 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016077642 -0.000000000 0.013037624 2 6 0.027830483 0.000000000 -0.015760111 3 6 -0.019450486 -0.000000000 0.007081582 4 6 0.003636427 0.000000000 -0.002712128 5 6 -0.002001396 -0.000000000 0.001133370 6 6 0.004196298 0.000000000 -0.001723463 7 1 -0.000211559 -0.000000000 -0.000415526 8 35 0.000278694 0.000000000 -0.000157822 9 1 0.000247524 -0.000000000 0.000395159 10 1 0.002135958 0.000000000 0.001962484 11 1 -0.000584301 0.000000000 -0.002841171 ------------------------------------------------------------------- Cartesian Forces: Max 0.027830483 RMS 0.007674576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017411528 RMS 0.004179525 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02220 0.02221 0.02226 0.02228 0.02234 Eigenvalues --- 0.02234 0.02245 0.02248 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17513 0.22000 0.22845 Eigenvalues --- 0.23884 0.25000 0.35781 0.35781 0.35805 Eigenvalues --- 0.35805 0.42879 0.43852 0.47212 0.47494 Eigenvalues --- 0.47634 0.47643 RFO step: Lambda=-2.85325545D-03 EMin= 2.22037349D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01455791 RMS(Int)= 0.00032300 Iteration 2 RMS(Cart)= 0.00043889 RMS(Int)= 0.00011088 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011088 ClnCor: largest displacement from symmetrization is 2.13D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62377 -0.01103 0.00000 -0.02393 -0.02377 2.60000 R2 2.62788 0.00353 0.00000 0.00744 0.00744 2.63532 R3 2.04426 0.00194 0.00000 0.00537 0.00537 2.04963 R4 2.62377 -0.01103 0.00000 -0.02393 -0.02377 2.60000 R5 2.62788 0.00353 0.00000 0.00744 0.00744 2.63532 R6 2.04426 0.00194 0.00000 0.00537 0.00537 2.04963 R7 2.62285 0.00199 0.00000 0.00505 0.00490 2.62775 R8 2.04388 0.00041 0.00000 0.00115 0.00115 2.04503 R9 2.62285 0.00199 0.00000 0.00505 0.00490 2.62775 R10 3.61983 0.00032 0.00000 0.00180 0.00180 3.62162 R11 2.04388 0.00041 0.00000 0.00115 0.00115 2.04503 A1 2.08597 -0.00814 0.00000 -0.03653 -0.03640 2.04957 A2 2.09865 0.00628 0.00000 0.03182 0.03176 2.13041 A3 2.09856 0.00186 0.00000 0.00471 0.00464 2.10321 A4 2.11107 0.01741 0.00000 0.06635 0.06676 2.17783 A5 2.08597 -0.00814 0.00000 -0.03653 -0.03640 2.04957 A6 2.09865 0.00628 0.00000 0.03182 0.03176 2.13041 A7 2.09856 0.00186 0.00000 0.00471 0.00464 2.10321 A8 2.08572 -0.00165 0.00000 -0.00349 -0.00367 2.08206 A9 2.09402 0.00060 0.00000 0.00040 0.00048 2.09450 A10 2.10344 0.00104 0.00000 0.00309 0.00318 2.10663 A11 2.11193 0.00217 0.00000 0.01369 0.01337 2.12529 A12 2.08563 -0.00108 0.00000 -0.00685 -0.00668 2.07895 A13 2.08563 -0.00108 0.00000 -0.00685 -0.00668 2.07895 A14 2.08572 -0.00165 0.00000 -0.00349 -0.00367 2.08206 A15 2.09402 0.00060 0.00000 0.00040 0.00048 2.09450 A16 2.10344 0.00104 0.00000 0.00309 0.00318 2.10663 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017412 0.000450 NO RMS Force 0.004180 0.000300 NO Maximum Displacement 0.067751 0.001800 NO RMS Displacement 0.014420 0.001200 NO Predicted change in Energy=-1.443630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010068 -0.000000 -0.006957 2 6 0 0.035852 -0.000000 1.368138 3 6 0 1.191473 0.000000 2.114822 4 6 0 2.402814 -0.000000 1.423865 5 6 0 2.392922 -0.000000 0.033354 6 6 0 1.205550 -0.000000 -0.690362 7 1 0 1.218052 -0.000000 -1.772470 8 35 0 4.060573 0.000000 -0.911019 9 1 0 3.337229 0.000000 1.969744 10 1 0 1.176251 -0.000000 3.199332 11 1 0 -0.947941 -0.000000 -0.551739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375862 0.000000 3 C 2.438370 1.375862 0.000000 4 C 2.805219 2.367618 1.394550 0.000000 5 C 2.403329 2.708769 2.403329 1.390546 0.000000 6 C 1.394550 2.367618 2.805219 2.429691 1.390546 7 H 2.150655 3.355744 3.887383 3.408845 2.154373 8 Br 4.169826 4.625250 4.169826 2.863538 1.916481 9 H 3.887383 3.355744 2.150655 1.082181 2.154373 10 H 3.418719 2.157261 1.084616 2.157948 3.391711 11 H 1.084616 2.157261 3.418719 3.889804 3.391711 6 7 8 9 10 6 C 0.000000 7 H 1.082181 0.000000 8 Br 2.863538 2.970189 0.000000 9 H 3.408845 4.300591 2.970189 0.000000 10 H 3.889804 4.971977 5.021384 2.486305 0.000000 11 H 2.157948 2.486305 5.021384 4.971977 4.310768 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219185 -2.235784 2 6 0 0.000000 0.000000 -2.873424 3 6 0 -0.000000 -1.219185 -2.235784 4 6 0 0.000000 -1.214846 -0.841241 5 6 0 0.000000 0.000000 -0.164655 6 6 0 0.000000 1.214846 -0.841241 7 1 0 0.000000 2.150295 -0.297138 8 35 0 -0.000000 0.000000 1.751826 9 1 0 -0.000000 -2.150295 -0.297138 10 1 0 0.000000 -2.155384 -2.783437 11 1 0 0.000000 2.155384 -2.783437 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6291924 1.0286663 0.8697332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 418.5473180441 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 239 RedAO= T EigKep= 3.44D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/672909/Gau-23389.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=518002488. 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(UB3LYP) = -2805.16614182 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005428877 -0.000000000 0.005272170 2 6 0.005543500 0.000000000 -0.003139226 3 6 -0.007313691 -0.000000000 0.001943812 4 6 0.002587701 0.000000000 -0.002169682 5 6 -0.001434138 -0.000000000 0.000812137 6 6 0.003191683 0.000000000 -0.001103123 7 1 0.000561218 -0.000000000 -0.000060807 8 35 0.000679160 0.000000000 -0.000384601 9 1 0.000340818 -0.000000000 -0.000450007 10 1 0.000481852 0.000000000 -0.000633094 11 1 0.000790772 0.000000000 -0.000087579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313691 RMS 0.002355897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467001 RMS 0.001156571 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.68D-03 DEPred=-1.44D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1228D-01 Trust test= 1.16D+00 RLast= 1.04D-01 DXMaxT set to 3.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02220 0.02221 0.02226 0.02228 0.02234 Eigenvalues --- 0.02235 0.02245 0.02248 0.15443 0.16000 Eigenvalues --- 0.16000 0.16128 0.17434 0.21260 0.22000 Eigenvalues --- 0.23427 0.25000 0.35781 0.35801 0.35805 Eigenvalues --- 0.36087 0.40693 0.43011 0.47046 0.47501 Eigenvalues --- 0.47642 0.47854 RFO step: Lambda=-1.05908225D-04 EMin= 2.22045767D-02 Quartic linear search produced a step of 0.22357. Iteration 1 RMS(Cart)= 0.00366888 RMS(Int)= 0.00003578 Iteration 2 RMS(Cart)= 0.00002621 RMS(Int)= 0.00003116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003116 ClnCor: largest displacement from symmetrization is 1.14D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60000 -0.00347 -0.00531 -0.00474 -0.01001 2.58999 R2 2.63532 0.00341 0.00166 0.00744 0.00910 2.64442 R3 2.04963 -0.00064 0.00120 -0.00319 -0.00199 2.04764 R4 2.60000 -0.00347 -0.00531 -0.00474 -0.01001 2.58999 R5 2.63532 0.00341 0.00166 0.00744 0.00910 2.64442 R6 2.04963 -0.00064 0.00120 -0.00319 -0.00199 2.04764 R7 2.62775 -0.00092 0.00110 -0.00303 -0.00198 2.62577 R8 2.04503 0.00007 0.00026 0.00002 0.00027 2.04530 R9 2.62775 -0.00092 0.00110 -0.00303 -0.00198 2.62577 R10 3.62162 0.00078 0.00040 0.00512 0.00552 3.62714 R11 2.04503 0.00007 0.00026 0.00002 0.00027 2.04530 A1 2.04957 -0.00103 -0.00814 0.00085 -0.00725 2.04231 A2 2.13041 0.00100 0.00710 0.00077 0.00785 2.13826 A3 2.10321 0.00003 0.00104 -0.00161 -0.00059 2.10261 A4 2.17783 0.00261 0.01493 -0.00065 0.01439 2.19222 A5 2.04957 -0.00103 -0.00814 0.00085 -0.00725 2.04231 A6 2.13041 0.00100 0.00710 0.00077 0.00785 2.13826 A7 2.10321 0.00003 0.00104 -0.00161 -0.00059 2.10261 A8 2.08206 -0.00030 -0.00082 -0.00006 -0.00093 2.08113 A9 2.09450 0.00072 0.00011 0.00466 0.00479 2.09929 A10 2.10663 -0.00042 0.00071 -0.00460 -0.00387 2.10276 A11 2.12529 0.00005 0.00299 -0.00093 0.00197 2.12726 A12 2.07895 -0.00002 -0.00149 0.00046 -0.00098 2.07796 A13 2.07895 -0.00002 -0.00149 0.00046 -0.00098 2.07796 A14 2.08206 -0.00030 -0.00082 -0.00006 -0.00093 2.08113 A15 2.09450 0.00072 0.00011 0.00466 0.00479 2.09929 A16 2.10663 -0.00042 0.00071 -0.00460 -0.00387 2.10276 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003467 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.010793 0.001800 NO RMS Displacement 0.003671 0.001200 NO Predicted change in Energy=-1.095288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014035 -0.000000 -0.004533 2 6 0 0.041563 -0.000000 1.364904 3 6 0 1.187354 0.000000 2.116977 4 6 0 2.402839 0.000000 1.423562 5 6 0 2.391586 -0.000000 0.034111 6 6 0 1.205822 -0.000000 -0.690227 7 1 0 1.223576 -0.000000 -1.772407 8 35 0 4.061778 0.000000 -0.911701 9 1 0 3.340016 0.000000 1.964975 10 1 0 1.172852 0.000000 3.200446 11 1 0 -0.950645 -0.000000 -0.549397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370566 0.000000 3 C 2.438061 1.370566 0.000000 4 C 2.807265 2.362004 1.399367 0.000000 5 C 2.405932 2.700670 2.405932 1.389497 0.000000 6 C 1.399367 2.362004 2.807265 2.429188 1.389497 7 H 2.158022 3.352592 3.889552 3.406593 2.151221 8 Br 4.175549 4.620071 4.175549 2.864531 1.919401 9 H 3.889552 3.352592 2.158022 1.082325 2.151221 10 H 3.417688 2.156160 1.083566 2.161060 3.392785 11 H 1.083566 2.156160 3.417688 3.890813 3.392785 6 7 8 9 10 6 C 0.000000 7 H 1.082325 0.000000 8 Br 2.864531 2.965840 0.000000 9 H 3.406593 4.295036 2.965840 0.000000 10 H 3.890813 4.973111 5.025500 2.494591 0.000000 11 H 2.161060 2.494591 5.025500 4.973111 4.309358 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219031 -2.240796 2 6 0 0.000000 -0.000000 -2.867226 3 6 0 -0.000000 -1.219031 -2.240796 4 6 0 0.000000 -1.214594 -0.841437 5 6 0 0.000000 -0.000000 -0.166557 6 6 0 0.000000 1.214594 -0.841437 7 1 0 -0.000000 2.147518 -0.292729 8 35 0 -0.000000 0.000000 1.752845 9 1 0 -0.000000 -2.147518 -0.292729 10 1 0 0.000000 -2.154679 -2.787310 11 1 0 0.000000 2.154679 -2.787310 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6325726 1.0277360 0.8691486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 418.4636661580 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 239 RedAO= T EigKep= 3.42D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/672909/Gau-23389.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=518002488. 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(UB3LYP) = -2805.16625124 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200202 -0.000000000 0.000004715 2 6 -0.000241242 0.000000000 0.000136613 3 6 -0.000107021 -0.000000000 0.000169262 4 6 0.000607543 0.000000000 0.000051931 5 6 -0.000582822 -0.000000000 0.000330046 6 6 0.000267965 0.000000000 -0.000547722 7 1 -0.000027753 -0.000000000 0.000035805 8 35 -0.000015927 0.000000000 0.000009019 9 1 -0.000044980 -0.000000000 0.000005384 10 1 0.000204337 0.000000000 -0.000040811 11 1 0.000140103 0.000000000 -0.000154241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607543 RMS 0.000208934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429296 RMS 0.000137993 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-04 DEPred=-1.10D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 5.2519D-01 9.1583D-02 Trust test= 9.99D-01 RLast= 3.05D-02 DXMaxT set to 3.12D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02220 0.02221 0.02226 0.02228 0.02234 Eigenvalues --- 0.02235 0.02245 0.02248 0.14504 0.16000 Eigenvalues --- 0.16000 0.16230 0.17504 0.21135 0.22000 Eigenvalues --- 0.23543 0.25000 0.35781 0.35805 0.35809 Eigenvalues --- 0.36086 0.42920 0.43025 0.47060 0.47503 Eigenvalues --- 0.47642 0.47752 RFO step: Lambda=-3.35227980D-06 EMin= 2.22048977D-02 Quartic linear search produced a step of -0.00865. Iteration 1 RMS(Cart)= 0.00075094 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 8.67D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58999 0.00037 0.00009 0.00059 0.00068 2.59067 R2 2.64442 0.00012 -0.00008 0.00044 0.00036 2.64478 R3 2.04764 -0.00004 0.00002 -0.00016 -0.00014 2.04750 R4 2.58999 0.00037 0.00009 0.00059 0.00068 2.59067 R5 2.64442 0.00012 -0.00008 0.00044 0.00036 2.64478 R6 2.04764 -0.00004 0.00002 -0.00016 -0.00014 2.04750 R7 2.62577 -0.00005 0.00002 -0.00017 -0.00015 2.62562 R8 2.04530 -0.00004 -0.00000 -0.00009 -0.00010 2.04520 R9 2.62577 -0.00005 0.00002 -0.00017 -0.00015 2.62562 R10 3.62714 -0.00002 -0.00005 0.00001 -0.00004 3.62711 R11 2.04530 -0.00004 -0.00000 -0.00009 -0.00010 2.04520 A1 2.04231 0.00002 0.00006 0.00001 0.00007 2.04239 A2 2.13826 0.00020 -0.00007 0.00138 0.00131 2.13957 A3 2.10261 -0.00022 0.00001 -0.00139 -0.00139 2.10123 A4 2.19222 -0.00008 -0.00012 0.00019 0.00007 2.19229 A5 2.04231 0.00002 0.00006 0.00001 0.00007 2.04239 A6 2.13826 0.00020 -0.00007 0.00138 0.00131 2.13957 A7 2.10261 -0.00022 0.00001 -0.00139 -0.00139 2.10123 A8 2.08113 -0.00019 0.00001 -0.00094 -0.00093 2.08020 A9 2.09929 0.00007 -0.00004 0.00039 0.00035 2.09964 A10 2.10276 0.00013 0.00003 0.00055 0.00058 2.10335 A11 2.12726 0.00043 -0.00002 0.00166 0.00165 2.12891 A12 2.07796 -0.00021 0.00001 -0.00083 -0.00082 2.07714 A13 2.07796 -0.00021 0.00001 -0.00083 -0.00082 2.07714 A14 2.08113 -0.00019 0.00001 -0.00094 -0.00093 2.08020 A15 2.09929 0.00007 -0.00004 0.00039 0.00035 2.09964 A16 2.10276 0.00013 0.00003 0.00055 0.00058 2.10335 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.002673 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-1.684602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014344 -0.000000 -0.004748 2 6 0 0.041314 -0.000000 1.365045 3 6 0 1.187379 -0.000000 2.117352 4 6 0 2.403103 -0.000000 1.423972 5 6 0 2.390706 -0.000000 0.034609 6 6 0 1.205606 -0.000000 -0.690664 7 1 0 1.223618 -0.000000 -1.772788 8 35 0 4.060882 0.000000 -0.911194 9 1 0 3.340365 0.000000 1.965135 10 1 0 1.174267 -0.000000 3.200763 11 1 0 -0.950189 -0.000000 -0.550774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370923 0.000000 3 C 2.438739 1.370923 0.000000 4 C 2.808076 2.362523 1.399557 0.000000 5 C 2.405372 2.699945 2.405372 1.389418 0.000000 6 C 1.399557 2.362523 2.808076 2.430161 1.389418 7 H 2.158360 3.353184 3.890310 3.407413 2.151460 8 Br 4.174819 4.619327 4.174819 2.863779 1.919383 9 H 3.890310 3.353184 2.158360 1.082274 2.151460 10 H 3.418786 2.157184 1.083490 2.160330 3.391793 11 H 1.083490 2.157184 3.418786 3.891554 3.391793 6 7 8 9 10 6 C 0.000000 7 H 1.082274 0.000000 8 Br 2.863779 2.965200 0.000000 9 H 3.407413 4.295659 2.965200 0.000000 10 H 3.891554 4.973797 5.024016 2.493744 0.000000 11 H 2.160330 2.493744 5.024016 4.973797 4.311304 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.219369 -2.240388 2 6 0 -0.000000 0.000000 -2.866941 3 6 0 -0.000000 -1.219369 -2.240388 4 6 0 0.000000 -1.215081 -0.840837 5 6 0 -0.000000 0.000000 -0.166996 6 6 0 0.000000 1.215081 -0.840837 7 1 0 -0.000000 2.147830 -0.291933 8 35 0 0.000000 0.000000 1.752386 9 1 0 -0.000000 -2.147830 -0.291933 10 1 0 0.000000 -2.155652 -2.785664 11 1 0 0.000000 2.155652 -2.785664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6288489 1.0282164 0.8694033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 418.4841163183 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 239 RedAO= T EigKep= 3.43D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/672909/Gau-23389.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=518002488. 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(UB3LYP) = -2805.16625309 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015779 -0.000000000 0.000096240 2 6 -0.000063667 0.000000000 0.000036054 3 6 -0.000074416 -0.000000000 -0.000063035 4 6 0.000123719 0.000000000 -0.000027194 5 6 -0.000188540 -0.000000000 0.000106768 6 6 0.000086957 0.000000000 -0.000092110 7 1 -0.000009940 -0.000000000 0.000031324 8 35 0.000100404 0.000000000 -0.000056858 9 1 -0.000031975 -0.000000000 -0.000007587 10 1 0.000028546 0.000000000 0.000001806 11 1 0.000013134 0.000000000 -0.000025409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188540 RMS 0.000060434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115385 RMS 0.000030549 Search for a local minimum. Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.85D-06 DEPred=-1.68D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-03 DXNew= 5.2519D-01 1.1743D-02 Trust test= 1.10D+00 RLast= 3.91D-03 DXMaxT set to 3.12D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02221 0.02221 0.02226 0.02228 0.02234 Eigenvalues --- 0.02235 0.02245 0.02248 0.12896 0.15936 Eigenvalues --- 0.16000 0.16000 0.18020 0.21118 0.22000 Eigenvalues --- 0.23226 0.25000 0.35730 0.35781 0.35805 Eigenvalues --- 0.36103 0.43029 0.43169 0.46300 0.47503 Eigenvalues --- 0.47642 0.49494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.20210868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17455 -0.17455 Iteration 1 RMS(Cart)= 0.00015059 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.30D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59067 -0.00001 0.00012 -0.00012 0.00000 2.59067 R2 2.64478 0.00005 0.00006 0.00006 0.00013 2.64491 R3 2.04750 0.00000 -0.00002 0.00003 0.00000 2.04750 R4 2.59067 -0.00001 0.00012 -0.00012 0.00000 2.59067 R5 2.64478 0.00005 0.00006 0.00006 0.00013 2.64491 R6 2.04750 0.00000 -0.00002 0.00003 0.00000 2.04750 R7 2.62562 -0.00005 -0.00003 -0.00010 -0.00012 2.62550 R8 2.04520 -0.00003 -0.00002 -0.00008 -0.00010 2.04510 R9 2.62562 -0.00005 -0.00003 -0.00010 -0.00012 2.62550 R10 3.62711 0.00012 -0.00001 0.00073 0.00072 3.62783 R11 2.04520 -0.00003 -0.00002 -0.00008 -0.00010 2.04510 A1 2.04239 0.00005 0.00001 0.00020 0.00021 2.04260 A2 2.13957 0.00001 0.00023 -0.00005 0.00018 2.13975 A3 2.10123 -0.00005 -0.00024 -0.00015 -0.00039 2.10084 A4 2.19229 -0.00008 0.00001 -0.00030 -0.00028 2.19200 A5 2.04239 0.00005 0.00001 0.00020 0.00021 2.04260 A6 2.13957 0.00001 0.00023 -0.00005 0.00018 2.13975 A7 2.10123 -0.00005 -0.00024 -0.00015 -0.00039 2.10084 A8 2.08020 -0.00002 -0.00016 -0.00000 -0.00017 2.08003 A9 2.09964 0.00000 0.00006 -0.00005 0.00001 2.09964 A10 2.10335 0.00002 0.00010 0.00006 0.00016 2.10351 A11 2.12891 0.00002 0.00029 -0.00009 0.00019 2.12911 A12 2.07714 -0.00001 -0.00014 0.00005 -0.00010 2.07704 A13 2.07714 -0.00001 -0.00014 0.00005 -0.00010 2.07704 A14 2.08020 -0.00002 -0.00016 -0.00000 -0.00017 2.08003 A15 2.09964 0.00000 0.00006 -0.00005 0.00001 2.09964 A16 2.10335 0.00002 0.00010 0.00006 0.00016 2.10351 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.101056D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3709 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3709 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,10) 1.0835 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3894 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0823 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3894 -DE/DX = -0.0001 ! ! R10 R(5,8) 1.9194 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0201 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.5886 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.3914 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 125.6088 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 117.0201 -DE/DX = 0.0 ! ! A6 A(2,3,10) 122.5886 -DE/DX = 0.0 ! ! A7 A(4,3,10) 120.3914 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 119.1868 -DE/DX = 0.0 ! ! A9 A(3,4,9) 120.3004 -DE/DX = 0.0 ! ! A10 A(5,4,9) 120.5128 -DE/DX = 0.0 ! ! A11 A(4,5,6) 121.9776 -DE/DX = 0.0 ! ! A12 A(4,5,8) 119.0112 -DE/DX = 0.0 ! ! A13 A(6,5,8) 119.0112 -DE/DX = 0.0 ! ! A14 A(1,6,5) 119.1868 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.3004 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.5128 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D5 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014344 -0.000000 -0.004748 2 6 0 0.041314 -0.000000 1.365045 3 6 0 1.187379 0.000000 2.117352 4 6 0 2.403103 0.000000 1.423972 5 6 0 2.390706 -0.000000 0.034609 6 6 0 1.205606 -0.000000 -0.690664 7 1 0 1.223618 -0.000000 -1.772788 8 35 0 4.060882 0.000000 -0.911194 9 1 0 3.340365 0.000000 1.965135 10 1 0 1.174267 0.000000 3.200763 11 1 0 -0.950189 -0.000000 -0.550774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370923 0.000000 3 C 2.438739 1.370923 0.000000 4 C 2.808076 2.362523 1.399557 0.000000 5 C 2.405372 2.699945 2.405372 1.389418 0.000000 6 C 1.399557 2.362523 2.808076 2.430161 1.389418 7 H 2.158360 3.353184 3.890310 3.407413 2.151460 8 Br 4.174819 4.619327 4.174819 2.863779 1.919383 9 H 3.890310 3.353184 2.158360 1.082274 2.151460 10 H 3.418786 2.157184 1.083490 2.160330 3.391793 11 H 1.083490 2.157184 3.418786 3.891554 3.391793 6 7 8 9 10 6 C 0.000000 7 H 1.082274 0.000000 8 Br 2.863779 2.965200 0.000000 9 H 3.407413 4.295659 2.965200 0.000000 10 H 3.891554 4.973797 5.024016 2.493744 0.000000 11 H 2.160330 2.493744 5.024016 4.973797 4.311304 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.219369 -2.240388 2 6 0 -0.000000 0.000000 -2.866941 3 6 0 -0.000000 -1.219369 -2.240388 4 6 0 0.000000 -1.215081 -0.840837 5 6 0 -0.000000 0.000000 -0.166996 6 6 0 0.000000 1.215081 -0.840837 7 1 0 -0.000000 2.147830 -0.291933 8 35 0 0.000000 -0.000000 1.752386 9 1 0 -0.000000 -2.147830 -0.291933 10 1 0 0.000000 -2.155652 -2.785664 11 1 0 0.000000 2.155652 -2.785664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6288489 1.0282164 0.8694033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -482.82347 -62.47769 -56.29757 -56.29359 -56.29353 Alpha occ. eigenvalues -- -10.24219 -10.21414 -10.20405 -10.20403 -10.20153 Alpha occ. eigenvalues -- -10.20151 -8.69621 -6.52738 -6.51467 -6.51450 Alpha occ. eigenvalues -- -2.63771 -2.63397 -2.63391 -2.62376 -2.62374 Alpha occ. eigenvalues -- -0.89649 -0.81850 -0.78012 -0.73617 -0.63932 Alpha occ. eigenvalues -- -0.60969 -0.52143 -0.48893 -0.47851 -0.45603 Alpha occ. eigenvalues -- -0.40643 -0.39791 -0.38687 -0.32861 -0.29916 Alpha occ. eigenvalues -- -0.28212 -0.26402 -0.25996 Alpha virt. eigenvalues -- -0.04004 -0.03274 -0.02265 0.00107 0.01676 Alpha virt. eigenvalues -- 0.02462 0.04524 0.04580 0.04910 0.05379 Alpha virt. eigenvalues -- 0.07058 0.07296 0.08124 0.08442 0.10114 Alpha virt. eigenvalues -- 0.11114 0.11912 0.12241 0.12878 0.13282 Alpha virt. eigenvalues -- 0.13547 0.15261 0.15948 0.16567 0.17726 Alpha virt. eigenvalues -- 0.18477 0.18892 0.19052 0.19527 0.20578 Alpha virt. eigenvalues -- 0.21135 0.22870 0.23168 0.23899 0.24893 Alpha virt. eigenvalues -- 0.26083 0.28416 0.29055 0.31334 0.32379 Alpha virt. eigenvalues -- 0.32788 0.34479 0.37186 0.38961 0.39448 Alpha virt. eigenvalues -- 0.40845 0.44576 0.46029 0.47316 0.49444 Alpha virt. eigenvalues -- 0.50109 0.51712 0.51890 0.52370 0.53301 Alpha virt. eigenvalues -- 0.54406 0.56311 0.56697 0.57385 0.58681 Alpha virt. eigenvalues -- 0.59064 0.62168 0.62339 0.63499 0.63765 Alpha virt. eigenvalues -- 0.64993 0.67549 0.68327 0.70638 0.73788 Alpha virt. eigenvalues -- 0.75072 0.75917 0.76090 0.78586 0.79862 Alpha virt. eigenvalues -- 0.82207 0.82311 0.82315 0.82704 0.83970 Alpha virt. eigenvalues -- 0.89201 0.89719 0.90659 0.99643 1.00004 Alpha virt. eigenvalues -- 1.10598 1.10937 1.11907 1.12257 1.19498 Alpha virt. eigenvalues -- 1.21692 1.22566 1.23226 1.27999 1.28689 Alpha virt. eigenvalues -- 1.29086 1.31051 1.32641 1.35143 1.40416 Alpha virt. eigenvalues -- 1.46942 1.47398 1.49536 1.54308 1.56174 Alpha virt. eigenvalues -- 1.57539 1.57541 1.64820 1.73968 1.75242 Alpha virt. eigenvalues -- 1.79099 1.81901 1.86326 1.89695 1.96675 Alpha virt. eigenvalues -- 1.97156 1.99373 2.07052 2.07605 2.12155 Alpha virt. eigenvalues -- 2.23793 2.24072 2.33246 2.34856 2.36124 Alpha virt. eigenvalues -- 2.49687 2.58217 2.61008 2.64832 2.71021 Alpha virt. eigenvalues -- 2.72013 2.73907 2.78287 2.79160 2.82305 Alpha virt. eigenvalues -- 2.83579 2.83601 2.89476 2.97302 3.02180 Alpha virt. eigenvalues -- 3.03642 3.07534 3.10914 3.15839 3.16416 Alpha virt. eigenvalues -- 3.18956 3.19047 3.24665 3.25667 3.27001 Alpha virt. eigenvalues -- 3.32339 3.33739 3.35552 3.36439 3.40931 Alpha virt. eigenvalues -- 3.42652 3.49536 3.52898 3.54479 3.54958 Alpha virt. eigenvalues -- 3.56657 3.57480 3.59300 3.61328 3.66483 Alpha virt. eigenvalues -- 3.71522 3.73146 3.76323 3.80848 3.83874 Alpha virt. eigenvalues -- 3.86253 3.89780 3.92200 3.94364 4.00170 Alpha virt. eigenvalues -- 4.37569 4.46995 4.54531 4.67210 4.79975 Alpha virt. eigenvalues -- 5.23445 6.18850 6.23371 6.23717 6.39338 Alpha virt. eigenvalues -- 6.39720 6.96868 7.55868 7.67690 7.85170 Alpha virt. eigenvalues -- 23.52969 23.95556 23.97235 23.98998 24.00676 Alpha virt. eigenvalues -- 24.09276 48.09640 289.76655 289.88730 290.08310 Alpha virt. eigenvalues -- 1020.93165 Beta occ. eigenvalues -- -482.82346 -62.47769 -56.29755 -56.29361 -56.29353 Beta occ. eigenvalues -- -10.24280 -10.20274 -10.20271 -10.20162 -10.20156 Beta occ. eigenvalues -- -10.19836 -8.69621 -6.52733 -6.51470 -6.51450 Beta occ. eigenvalues -- -2.63768 -2.63397 -2.63389 -2.62378 -2.62376 Beta occ. eigenvalues -- -0.89057 -0.81292 -0.77672 -0.72687 -0.63598 Beta occ. eigenvalues -- -0.60063 -0.51042 -0.48245 -0.47246 -0.45211 Beta occ. eigenvalues -- -0.40440 -0.39011 -0.38220 -0.32545 -0.29905 Beta occ. eigenvalues -- -0.28234 -0.25487 Beta virt. eigenvalues -- -0.10558 -0.04067 -0.02393 -0.02264 0.00125 Beta virt. eigenvalues -- 0.01676 0.02658 0.04562 0.04565 0.05339 Beta virt. eigenvalues -- 0.05550 0.07154 0.07283 0.08109 0.08826 Beta virt. eigenvalues -- 0.10183 0.11240 0.12231 0.12252 0.12822 Beta virt. eigenvalues -- 0.13451 0.13563 0.15484 0.16130 0.16726 Beta virt. eigenvalues -- 0.17794 0.18574 0.19066 0.19085 0.19819 Beta virt. eigenvalues -- 0.20743 0.21139 0.22981 0.23251 0.23976 Beta virt. eigenvalues -- 0.24976 0.26363 0.28491 0.29528 0.32055 Beta virt. eigenvalues -- 0.32779 0.33455 0.34559 0.37376 0.39123 Beta virt. eigenvalues -- 0.39826 0.40925 0.44886 0.46751 0.47486 Beta virt. eigenvalues -- 0.49650 0.50626 0.51886 0.52298 0.52623 Beta virt. eigenvalues -- 0.54024 0.56141 0.56431 0.57199 0.58162 Beta virt. eigenvalues -- 0.59041 0.59598 0.62294 0.62539 0.63640 Beta virt. eigenvalues -- 0.64281 0.65445 0.68360 0.68456 0.70750 Beta virt. eigenvalues -- 0.73775 0.75128 0.76296 0.76402 0.80132 Beta virt. eigenvalues -- 0.80359 0.82594 0.82778 0.82912 0.83911 Beta virt. eigenvalues -- 0.84359 0.89195 0.89819 0.91053 0.99713 Beta virt. eigenvalues -- 1.00481 1.11051 1.11113 1.12406 1.12866 Beta virt. eigenvalues -- 1.19946 1.21732 1.23174 1.25523 1.28142 Beta virt. eigenvalues -- 1.29317 1.29492 1.31342 1.33287 1.36272 Beta virt. eigenvalues -- 1.42069 1.47345 1.47653 1.49642 1.54795 Beta virt. eigenvalues -- 1.57027 1.58061 1.58356 1.66399 1.74345 Beta virt. eigenvalues -- 1.75426 1.79776 1.81903 1.86377 1.89961 Beta virt. eigenvalues -- 1.96960 1.97345 1.99456 2.07208 2.07898 Beta virt. eigenvalues -- 2.12323 2.24113 2.24289 2.33455 2.35178 Beta virt. eigenvalues -- 2.37351 2.49995 2.58686 2.61295 2.65668 Beta virt. eigenvalues -- 2.71504 2.72253 2.74331 2.78476 2.79888 Beta virt. eigenvalues -- 2.82531 2.83463 2.84355 2.89857 2.98203 Beta virt. eigenvalues -- 3.02524 3.04108 3.08221 3.11869 3.17296 Beta virt. eigenvalues -- 3.17529 3.19162 3.19308 3.25055 3.27048 Beta virt. eigenvalues -- 3.27846 3.33231 3.35586 3.36486 3.36857 Beta virt. eigenvalues -- 3.41607 3.44291 3.50341 3.53493 3.54528 Beta virt. eigenvalues -- 3.56232 3.57436 3.57810 3.59808 3.62635 Beta virt. eigenvalues -- 3.69804 3.72108 3.73674 3.76550 3.81128 Beta virt. eigenvalues -- 3.84872 3.88564 3.90235 3.92419 3.95078 Beta virt. eigenvalues -- 4.00350 4.38490 4.47424 4.55361 4.67558 Beta virt. eigenvalues -- 4.80848 5.24188 6.18846 6.23367 6.23719 Beta virt. eigenvalues -- 6.39336 6.39728 6.96874 7.55860 7.67691 Beta virt. eigenvalues -- 7.85179 23.53426 23.95639 23.98026 23.99067 Beta virt. eigenvalues -- 24.00975 24.09626 48.09641 289.76652 289.88730 Beta virt. eigenvalues -- 290.083131020.93165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347264 0.447715 0.176319 -0.380682 0.057715 0.115290 2 C 0.447715 5.056959 0.447715 0.074965 -0.237392 0.074965 3 C 0.176319 0.447715 5.347264 0.115290 0.057715 -0.380682 4 C -0.380682 0.074965 0.115290 6.077817 0.194422 -0.124882 5 C 0.057715 -0.237392 0.057715 0.194422 5.345687 0.194422 6 C 0.115290 0.074965 -0.380682 -0.124882 0.194422 6.077817 7 H -0.042285 0.022931 -0.003090 -0.007091 -0.076174 0.438889 8 Br 0.043651 0.007515 0.043651 0.086010 -0.120901 0.086010 9 H -0.003090 0.022931 -0.042285 0.438889 -0.076174 -0.007091 10 H 0.020716 -0.066555 0.435779 -0.081175 0.026733 -0.007026 11 H 0.435779 -0.066555 0.020716 -0.007026 0.026733 -0.081175 7 8 9 10 11 1 C -0.042285 0.043651 -0.003090 0.020716 0.435779 2 C 0.022931 0.007515 0.022931 -0.066555 -0.066555 3 C -0.003090 0.043651 -0.042285 0.435779 0.020716 4 C -0.007091 0.086010 0.438889 -0.081175 -0.007026 5 C -0.076174 -0.120901 -0.076174 0.026733 0.026733 6 C 0.438889 0.086010 -0.007091 -0.007026 -0.081175 7 H 0.558931 -0.004846 0.000043 0.000072 -0.004583 8 Br -0.004846 34.930157 -0.004846 -0.000206 -0.000206 9 H 0.000043 -0.004846 0.558931 -0.004583 0.000072 10 H 0.000072 -0.000206 -0.004583 0.566726 -0.000193 11 H -0.004583 -0.000206 0.000072 -0.000193 0.566726 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006180 -0.025907 0.027100 -0.032655 0.017532 -0.059274 2 C -0.025907 1.023757 -0.025907 0.006580 -0.029141 0.006580 3 C 0.027100 -0.025907 -0.006180 -0.059274 0.017532 -0.032655 4 C -0.032655 0.006580 -0.059274 0.181025 -0.026627 0.056657 5 C 0.017532 -0.029141 0.017532 -0.026627 -0.022577 -0.026627 6 C -0.059274 0.006580 -0.032655 0.056657 -0.026627 0.181025 7 H 0.010358 0.003974 0.002867 -0.005047 0.001652 -0.019358 8 Br -0.002273 -0.000187 -0.002273 0.001741 0.001808 0.001741 9 H 0.002867 0.003974 0.010358 -0.019358 0.001652 -0.005047 10 H 0.002247 -0.015454 0.034577 -0.032520 0.006270 -0.006392 11 H 0.034577 -0.015454 0.002247 -0.006392 0.006270 -0.032520 7 8 9 10 11 1 C 0.010358 -0.002273 0.002867 0.002247 0.034577 2 C 0.003974 -0.000187 0.003974 -0.015454 -0.015454 3 C 0.002867 -0.002273 0.010358 0.034577 0.002247 4 C -0.005047 0.001741 -0.019358 -0.032520 -0.006392 5 C 0.001652 0.001808 0.001652 0.006270 0.006270 6 C -0.019358 0.001741 -0.005047 -0.006392 -0.032520 7 H 0.010364 0.000004 0.000120 0.000033 0.002147 8 Br 0.000004 0.000007 0.000004 0.000182 0.000182 9 H 0.000120 0.000004 0.010364 0.002147 0.000033 10 H 0.000033 0.000182 0.002147 0.028349 0.000176 11 H 0.002147 0.000182 0.000033 0.000176 0.028349 Mulliken charges and spin densities: 1 2 1 C -0.218392 -0.031608 2 C 0.214805 0.932816 3 C -0.218392 -0.031608 4 C -0.386537 0.064129 5 C 0.607212 -0.052256 6 C -0.386537 0.064129 7 H 0.117204 0.007116 8 Br -0.065990 0.000937 9 H 0.117204 0.007116 10 H 0.109712 0.019615 11 H 0.109712 0.019615 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.108680 -0.011993 2 C 0.214805 0.932816 3 C -0.108680 -0.011993 4 C -0.269334 0.071245 5 C 0.607212 -0.052256 6 C -0.269334 0.071245 8 Br -0.065990 0.000937 Electronic spatial extent (au): = 1172.0518 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.9439 Tot= 0.9439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7019 YY= -46.6817 ZZ= -53.9626 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2532 YY= 5.7671 ZZ= -1.5139 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 71.9363 XYY= -0.0000 XXY= -0.0000 XXZ= 25.0889 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.9283 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.2552 YYYY= -284.6307 ZZZZ= -1107.1966 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.1562 XXZZ= -210.0763 YYZZ= -209.2690 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.184841163183D+02 E-N=-7.525902039746D+03 KE= 2.801378517825D+03 Symmetry A1 KE= 2.006698673630D+03 Symmetry A2 KE= 4.529421531756D+01 Symmetry B1 KE= 3.375780223444D+02 Symmetry B2 KE= 4.118076065330D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP= 7.912875490615D-15 Symmetry B1 SP= 1.320313877082D-15 Symmetry B2 SP=-3.446990723491D-14 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01560 17.53193 6.25583 5.84802 2 C(13) 0.32969 370.63004 132.25002 123.62887 3 C(13) 0.01560 17.53193 6.25583 5.84802 4 C(13) 0.04284 48.16266 17.18564 16.06533 5 C(13) -0.00832 -9.35415 -3.33779 -3.12021 6 C(13) 0.04284 48.16266 17.18564 16.06533 7 H(1) 0.00298 13.32247 4.75379 4.44390 8 Br(79) 0.00936 10.51710 3.75276 3.50813 9 H(1) 0.00298 13.32247 4.75379 4.44390 10 H(1) 0.01106 49.43965 17.64130 16.49129 11 H(1) 0.01106 49.43965 17.64130 16.49129 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.099791 0.055423 0.044368 2 Atom -0.440087 -0.563578 1.003665 3 Atom -0.099791 0.055423 0.044368 4 Atom -0.012809 -0.044073 0.056881 5 Atom -0.049214 0.017433 0.031781 6 Atom -0.012809 -0.044073 0.056881 7 Atom -0.005713 0.003659 0.002054 8 Atom -0.068325 -0.002871 0.071196 9 Atom -0.005713 0.003659 0.002054 10 Atom -0.012312 0.021979 -0.009667 11 Atom -0.012312 0.021979 -0.009667 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000000 0.000000 0.064899 2 Atom 0.000000 -0.000000 0.000000 3 Atom 0.000000 -0.000000 -0.064899 4 Atom 0.000000 -0.000000 -0.007729 5 Atom 0.000000 -0.000000 0.000000 6 Atom -0.000000 0.000000 0.007729 7 Atom -0.000000 -0.000000 0.007135 8 Atom 0.000000 -0.000000 -0.000000 9 Atom 0.000000 -0.000000 -0.007135 10 Atom -0.000000 -0.000000 -0.005994 11 Atom 0.000000 0.000000 0.005994 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0998 -13.391 -4.778 -4.467 1.0000 -0.0000 0.0000 1 C(13) Bbb -0.0152 -2.045 -0.730 -0.682 -0.0000 -0.6764 0.7365 Bcc 0.1150 15.436 5.508 5.149 0.0000 0.7365 0.6764 Baa -0.5636 -75.627 -26.986 -25.226 -0.0000 1.0000 -0.0000 2 C(13) Bbb -0.4401 -59.055 -21.072 -19.699 1.0000 0.0000 0.0000 Bcc 1.0037 134.682 48.058 44.925 -0.0000 0.0000 1.0000 Baa -0.0998 -13.391 -4.778 -4.467 1.0000 -0.0000 0.0000 3 C(13) Bbb -0.0152 -2.045 -0.730 -0.682 0.0000 0.6764 0.7365 Bcc 0.1150 15.436 5.508 5.149 0.0000 0.7365 -0.6764 Baa -0.0447 -5.993 -2.138 -1.999 -0.0000 0.9971 0.0759 4 C(13) Bbb -0.0128 -1.719 -0.613 -0.573 1.0000 0.0000 0.0000 Bcc 0.0575 7.712 2.752 2.572 -0.0000 -0.0759 0.9971 Baa -0.0492 -6.604 -2.356 -2.203 1.0000 -0.0000 0.0000 5 C(13) Bbb 0.0174 2.339 0.835 0.780 0.0000 1.0000 -0.0000 Bcc 0.0318 4.265 1.522 1.423 -0.0000 0.0000 1.0000 Baa -0.0447 -5.993 -2.138 -1.999 0.0000 0.9971 -0.0759 6 C(13) Bbb -0.0128 -1.719 -0.613 -0.573 1.0000 -0.0000 0.0000 Bcc 0.0575 7.712 2.752 2.572 0.0000 0.0759 0.9971 Baa -0.0057 -3.048 -1.088 -1.017 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0043 -2.307 -0.823 -0.769 0.0000 -0.6664 0.7456 Bcc 0.0100 5.355 1.911 1.786 -0.0000 0.7456 0.6664 Baa -0.0683 -9.165 -3.270 -3.057 1.0000 -0.0000 0.0000 8 Br(79) Bbb -0.0029 -0.385 -0.137 -0.128 0.0000 1.0000 0.0000 Bcc 0.0712 9.550 3.408 3.186 -0.0000 -0.0000 1.0000 Baa -0.0057 -3.048 -1.088 -1.017 1.0000 -0.0000 0.0000 9 H(1) Bbb -0.0043 -2.307 -0.823 -0.769 0.0000 0.6664 0.7456 Bcc 0.0100 5.355 1.911 1.786 0.0000 0.7456 -0.6664 Baa -0.0123 -6.569 -2.344 -2.191 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0108 -5.743 -2.049 -1.916 -0.0000 0.1801 0.9837 Bcc 0.0231 12.312 4.393 4.107 -0.0000 0.9837 -0.1801 Baa -0.0123 -6.569 -2.344 -2.191 1.0000 -0.0000 0.0000 11 H(1) Bbb -0.0108 -5.743 -2.049 -1.916 -0.0000 -0.1801 0.9837 Bcc 0.0231 12.312 4.393 4.107 0.0000 0.9837 0.1801 --------------------------------------------------------------------------------- B after Tr= 0.003628 0.000000 -0.002054 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 Br,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.37092307 B2=1.37092307 B3=1.39955727 B4=1.38941825 B5=1.39955727 B6=1.08227407 B7=1.91938275 B8=1.08227407 B9=1.08349028 B10=1.08349028 A1=125.60875892 A2=117.02005236 A3=119.1867798 A4=117.02005236 A5=120.30042477 A6=119.01121162 A7=120.51279544 A8=120.3913959 A9=122.58855173 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\UB3LYP\6-311+G(2d,p)\C6H4Br1(2)\BESSELMAN\2 5-Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H4B r UW-Bootcamp 4-bromophenyl radical\\0,2\C,-0.0143439099,0.,-0.0047475 675\C,0.0413144665,0.,1.3650451964\C,1.1873790312,0.,2.1173523706\C,2. 4031028965,0.,1.4239722194\C,2.3907062316,0.,0.0346092772\C,1.20560646 87,0.,-0.6906641984\H,1.2236178599,0.,-1.7727883869\Br,4.0608819314,0. ,-0.911193707\H,3.3403647738,0.,1.9651351736\H,1.1742667344,0.,3.20076 33083\H,-0.9501893323,0.,-0.5507737002\\Version=ES64L-G16RevC.01\State =2-A1\HF=-2805.1662531\S2=0.757444\S2-1=0.\S2A=0.750032\RMSD=7.849e-09 \RMSF=6.043e-05\Dipole=-0.3231545,0.,0.182999\Quadrupole=0.1888957,-3. 1621612,2.9732655,0.,2.3210979,0.\PG=C02V [C2(C1C1Br1),SGV(C4H4)]\\@ The archive entry for this job was punched. HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 14 minutes 28.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.5 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:24:32 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672909/Gau-23389.chk" ---------------------------------------- C6H4Br UW-Bootcamp 4-bromophenyl radical ---------------------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,-0.0143439099,0.,-0.0047475675 C,0,0.0413144665,0.,1.3650451964 C,0,1.1873790312,0.,2.1173523706 C,0,2.4031028965,0.,1.4239722194 C,0,2.3907062316,0.,0.0346092772 C,0,1.2056064687,0.,-0.6906641984 H,0,1.2236178599,0.,-1.7727883869 Br,0,4.0608819314,0.,-0.911193707 H,0,3.3403647738,0.,1.9651351736 H,0,1.1742667344,0.,3.2007633083 H,0,-0.9501893323,0.,-0.5507737002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3709 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3709 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3996 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.0835 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0823 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3894 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.9194 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.0201 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.5886 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.3914 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.6088 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 117.0201 calculate D2E/DX2 analytically ! ! A6 A(2,3,10) 122.5886 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 120.3914 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 119.1868 calculate D2E/DX2 analytically ! ! A9 A(3,4,9) 120.3004 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 120.5128 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 121.9776 calculate D2E/DX2 analytically ! ! A12 A(4,5,8) 119.0112 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 119.0112 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 119.1868 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 120.3004 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.5128 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(11,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(11,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D20 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.014344 -0.000000 -0.004748 2 6 0 0.041314 -0.000000 1.365045 3 6 0 1.187379 0.000000 2.117352 4 6 0 2.403103 0.000000 1.423972 5 6 0 2.390706 -0.000000 0.034609 6 6 0 1.205606 -0.000000 -0.690664 7 1 0 1.223618 -0.000000 -1.772788 8 35 0 4.060882 0.000000 -0.911194 9 1 0 3.340365 0.000000 1.965135 10 1 0 1.174267 0.000000 3.200763 11 1 0 -0.950189 -0.000000 -0.550774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370923 0.000000 3 C 2.438739 1.370923 0.000000 4 C 2.808076 2.362523 1.399557 0.000000 5 C 2.405372 2.699945 2.405372 1.389418 0.000000 6 C 1.399557 2.362523 2.808076 2.430161 1.389418 7 H 2.158360 3.353184 3.890310 3.407413 2.151460 8 Br 4.174819 4.619327 4.174819 2.863779 1.919383 9 H 3.890310 3.353184 2.158360 1.082274 2.151460 10 H 3.418786 2.157184 1.083490 2.160330 3.391793 11 H 1.083490 2.157184 3.418786 3.891554 3.391793 6 7 8 9 10 6 C 0.000000 7 H 1.082274 0.000000 8 Br 2.863779 2.965200 0.000000 9 H 3.407413 4.295659 2.965200 0.000000 10 H 3.891554 4.973797 5.024016 2.493744 0.000000 11 H 2.160330 2.493744 5.024016 4.973797 4.311304 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.219369 -2.240388 2 6 0 -0.000000 0.000000 -2.866941 3 6 0 -0.000000 -1.219369 -2.240388 4 6 0 0.000000 -1.215081 -0.840837 5 6 0 -0.000000 0.000000 -0.166996 6 6 0 0.000000 1.215081 -0.840837 7 1 0 -0.000000 2.147830 -0.291933 8 35 0 0.000000 -0.000000 1.752386 9 1 0 -0.000000 -2.147830 -0.291933 10 1 0 0.000000 -2.155652 -2.785664 11 1 0 0.000000 2.155652 -2.785664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6288489 1.0282164 0.8694033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 418.4841163183 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 239 RedAO= T EigKep= 3.43D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/672909/Gau-23389.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=518002488. 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(UB3LYP) = -2805.16625309 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.7574 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 239 NBasis= 239 NAE= 38 NBE= 37 NFC= 0 NFV= 0 NROrb= 239 NOA= 38 NOB= 37 NVA= 201 NVB= 202 **** Warning!!: The largest alpha MO coefficient is 0.14933139D+03 **** Warning!!: The largest beta MO coefficient is 0.14579261D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=518007982. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 6.30D-14 4.17D-09 XBig12= 2.81D+02 6.95D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.30D-14 4.17D-09 XBig12= 7.22D+01 2.36D+00. 24 vectors produced by pass 2 Test12= 6.30D-14 4.17D-09 XBig12= 1.72D+00 2.45D-01. 24 vectors produced by pass 3 Test12= 6.30D-14 4.17D-09 XBig12= 6.35D-02 3.76D-02. 24 vectors produced by pass 4 Test12= 6.30D-14 4.17D-09 XBig12= 1.50D-03 7.06D-03. 24 vectors produced by pass 5 Test12= 6.30D-14 4.17D-09 XBig12= 2.43D-05 7.90D-04. 24 vectors produced by pass 6 Test12= 6.30D-14 4.17D-09 XBig12= 1.87D-07 6.27D-05. 18 vectors produced by pass 7 Test12= 6.30D-14 4.17D-09 XBig12= 1.01D-09 6.46D-06. 3 vectors produced by pass 8 Test12= 6.30D-14 4.17D-09 XBig12= 7.64D-12 2.72D-07. 3 vectors produced by pass 9 Test12= 6.30D-14 4.17D-09 XBig12= 6.61D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 192 with 24 vectors. Isotropic polarizability for W= 0.000000 87.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -482.82347 -62.47769 -56.29757 -56.29359 -56.29353 Alpha occ. eigenvalues -- -10.24219 -10.21414 -10.20405 -10.20403 -10.20153 Alpha occ. eigenvalues -- -10.20151 -8.69621 -6.52738 -6.51467 -6.51450 Alpha occ. eigenvalues -- -2.63771 -2.63397 -2.63391 -2.62376 -2.62374 Alpha occ. eigenvalues -- -0.89649 -0.81850 -0.78012 -0.73617 -0.63932 Alpha occ. eigenvalues -- -0.60969 -0.52143 -0.48893 -0.47851 -0.45603 Alpha occ. eigenvalues -- -0.40643 -0.39791 -0.38687 -0.32861 -0.29916 Alpha occ. eigenvalues -- -0.28212 -0.26402 -0.25996 Alpha virt. eigenvalues -- -0.04004 -0.03274 -0.02265 0.00107 0.01676 Alpha virt. eigenvalues -- 0.02462 0.04524 0.04580 0.04910 0.05379 Alpha virt. eigenvalues -- 0.07058 0.07296 0.08124 0.08442 0.10114 Alpha virt. eigenvalues -- 0.11114 0.11912 0.12241 0.12878 0.13282 Alpha virt. eigenvalues -- 0.13547 0.15261 0.15948 0.16567 0.17726 Alpha virt. eigenvalues -- 0.18477 0.18892 0.19052 0.19527 0.20578 Alpha virt. eigenvalues -- 0.21135 0.22870 0.23168 0.23899 0.24893 Alpha virt. eigenvalues -- 0.26083 0.28416 0.29055 0.31334 0.32379 Alpha virt. eigenvalues -- 0.32788 0.34479 0.37186 0.38961 0.39448 Alpha virt. eigenvalues -- 0.40845 0.44576 0.46029 0.47316 0.49444 Alpha virt. eigenvalues -- 0.50109 0.51712 0.51890 0.52370 0.53301 Alpha virt. eigenvalues -- 0.54406 0.56311 0.56697 0.57385 0.58681 Alpha virt. eigenvalues -- 0.59064 0.62168 0.62339 0.63499 0.63765 Alpha virt. eigenvalues -- 0.64993 0.67549 0.68327 0.70638 0.73788 Alpha virt. eigenvalues -- 0.75072 0.75917 0.76090 0.78586 0.79862 Alpha virt. eigenvalues -- 0.82207 0.82311 0.82315 0.82704 0.83970 Alpha virt. eigenvalues -- 0.89201 0.89719 0.90659 0.99643 1.00004 Alpha virt. eigenvalues -- 1.10598 1.10937 1.11907 1.12257 1.19498 Alpha virt. eigenvalues -- 1.21692 1.22566 1.23226 1.27999 1.28689 Alpha virt. eigenvalues -- 1.29086 1.31051 1.32641 1.35143 1.40416 Alpha virt. eigenvalues -- 1.46942 1.47398 1.49536 1.54308 1.56174 Alpha virt. eigenvalues -- 1.57539 1.57541 1.64820 1.73968 1.75242 Alpha virt. eigenvalues -- 1.79099 1.81901 1.86326 1.89695 1.96675 Alpha virt. eigenvalues -- 1.97156 1.99373 2.07052 2.07605 2.12155 Alpha virt. eigenvalues -- 2.23793 2.24072 2.33246 2.34856 2.36124 Alpha virt. eigenvalues -- 2.49687 2.58217 2.61008 2.64832 2.71021 Alpha virt. eigenvalues -- 2.72013 2.73907 2.78287 2.79160 2.82305 Alpha virt. eigenvalues -- 2.83579 2.83601 2.89476 2.97302 3.02180 Alpha virt. eigenvalues -- 3.03642 3.07534 3.10914 3.15839 3.16416 Alpha virt. eigenvalues -- 3.18956 3.19047 3.24665 3.25667 3.27001 Alpha virt. eigenvalues -- 3.32339 3.33739 3.35552 3.36439 3.40931 Alpha virt. eigenvalues -- 3.42652 3.49536 3.52898 3.54479 3.54958 Alpha virt. eigenvalues -- 3.56657 3.57480 3.59300 3.61328 3.66483 Alpha virt. eigenvalues -- 3.71522 3.73146 3.76323 3.80848 3.83874 Alpha virt. eigenvalues -- 3.86253 3.89780 3.92200 3.94365 4.00170 Alpha virt. eigenvalues -- 4.37569 4.46995 4.54531 4.67210 4.79975 Alpha virt. eigenvalues -- 5.23445 6.18850 6.23371 6.23717 6.39339 Alpha virt. eigenvalues -- 6.39720 6.96868 7.55868 7.67691 7.85170 Alpha virt. eigenvalues -- 23.52969 23.95556 23.97235 23.98998 24.00676 Alpha virt. eigenvalues -- 24.09276 48.09640 289.76655 289.88730 290.08310 Alpha virt. eigenvalues -- 1020.93165 Beta occ. eigenvalues -- -482.82346 -62.47769 -56.29755 -56.29361 -56.29353 Beta occ. eigenvalues -- -10.24280 -10.20274 -10.20271 -10.20162 -10.20156 Beta occ. eigenvalues -- -10.19836 -8.69621 -6.52733 -6.51470 -6.51450 Beta occ. eigenvalues -- -2.63768 -2.63397 -2.63389 -2.62378 -2.62376 Beta occ. eigenvalues -- -0.89057 -0.81292 -0.77672 -0.72687 -0.63598 Beta occ. eigenvalues -- -0.60063 -0.51042 -0.48245 -0.47246 -0.45211 Beta occ. eigenvalues -- -0.40440 -0.39011 -0.38220 -0.32545 -0.29905 Beta occ. eigenvalues -- -0.28234 -0.25487 Beta virt. eigenvalues -- -0.10558 -0.04067 -0.02393 -0.02264 0.00125 Beta virt. eigenvalues -- 0.01676 0.02658 0.04562 0.04565 0.05339 Beta virt. eigenvalues -- 0.05550 0.07154 0.07283 0.08109 0.08826 Beta virt. eigenvalues -- 0.10183 0.11240 0.12231 0.12252 0.12822 Beta virt. eigenvalues -- 0.13451 0.13563 0.15484 0.16130 0.16726 Beta virt. eigenvalues -- 0.17794 0.18574 0.19066 0.19085 0.19819 Beta virt. eigenvalues -- 0.20743 0.21139 0.22981 0.23251 0.23976 Beta virt. eigenvalues -- 0.24976 0.26363 0.28491 0.29528 0.32055 Beta virt. eigenvalues -- 0.32779 0.33455 0.34559 0.37376 0.39123 Beta virt. eigenvalues -- 0.39826 0.40925 0.44886 0.46751 0.47486 Beta virt. eigenvalues -- 0.49650 0.50626 0.51886 0.52298 0.52623 Beta virt. eigenvalues -- 0.54024 0.56141 0.56432 0.57199 0.58162 Beta virt. eigenvalues -- 0.59041 0.59598 0.62294 0.62539 0.63640 Beta virt. eigenvalues -- 0.64281 0.65445 0.68360 0.68456 0.70750 Beta virt. eigenvalues -- 0.73775 0.75128 0.76296 0.76402 0.80132 Beta virt. eigenvalues -- 0.80359 0.82594 0.82778 0.82912 0.83911 Beta virt. eigenvalues -- 0.84359 0.89195 0.89819 0.91053 0.99713 Beta virt. eigenvalues -- 1.00481 1.11051 1.11113 1.12406 1.12866 Beta virt. eigenvalues -- 1.19946 1.21732 1.23174 1.25523 1.28142 Beta virt. eigenvalues -- 1.29317 1.29492 1.31342 1.33287 1.36272 Beta virt. eigenvalues -- 1.42069 1.47345 1.47653 1.49642 1.54795 Beta virt. eigenvalues -- 1.57027 1.58061 1.58356 1.66399 1.74345 Beta virt. eigenvalues -- 1.75426 1.79776 1.81903 1.86377 1.89961 Beta virt. eigenvalues -- 1.96960 1.97345 1.99456 2.07208 2.07898 Beta virt. eigenvalues -- 2.12323 2.24113 2.24289 2.33455 2.35178 Beta virt. eigenvalues -- 2.37351 2.49995 2.58686 2.61295 2.65668 Beta virt. eigenvalues -- 2.71504 2.72253 2.74331 2.78476 2.79888 Beta virt. eigenvalues -- 2.82531 2.83463 2.84355 2.89857 2.98203 Beta virt. eigenvalues -- 3.02524 3.04108 3.08221 3.11869 3.17296 Beta virt. eigenvalues -- 3.17529 3.19162 3.19308 3.25055 3.27048 Beta virt. eigenvalues -- 3.27846 3.33231 3.35586 3.36486 3.36857 Beta virt. eigenvalues -- 3.41607 3.44291 3.50341 3.53493 3.54528 Beta virt. eigenvalues -- 3.56232 3.57436 3.57810 3.59808 3.62635 Beta virt. eigenvalues -- 3.69804 3.72108 3.73674 3.76550 3.81128 Beta virt. eigenvalues -- 3.84872 3.88564 3.90235 3.92419 3.95078 Beta virt. eigenvalues -- 4.00350 4.38490 4.47424 4.55361 4.67558 Beta virt. eigenvalues -- 4.80848 5.24188 6.18846 6.23367 6.23719 Beta virt. eigenvalues -- 6.39336 6.39728 6.96874 7.55860 7.67691 Beta virt. eigenvalues -- 7.85179 23.53426 23.95639 23.98026 23.99067 Beta virt. eigenvalues -- 24.00975 24.09626 48.09641 289.76652 289.88730 Beta virt. eigenvalues -- 290.083131020.93165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347264 0.447715 0.176319 -0.380682 0.057715 0.115290 2 C 0.447715 5.056960 0.447715 0.074965 -0.237392 0.074965 3 C 0.176319 0.447715 5.347264 0.115290 0.057715 -0.380682 4 C -0.380682 0.074965 0.115290 6.077817 0.194422 -0.124882 5 C 0.057715 -0.237392 0.057715 0.194422 5.345688 0.194422 6 C 0.115290 0.074965 -0.380682 -0.124882 0.194422 6.077817 7 H -0.042285 0.022931 -0.003090 -0.007091 -0.076174 0.438889 8 Br 0.043652 0.007515 0.043652 0.086010 -0.120901 0.086010 9 H -0.003090 0.022931 -0.042285 0.438889 -0.076174 -0.007091 10 H 0.020716 -0.066555 0.435779 -0.081175 0.026733 -0.007026 11 H 0.435779 -0.066555 0.020716 -0.007026 0.026733 -0.081175 7 8 9 10 11 1 C -0.042285 0.043652 -0.003090 0.020716 0.435779 2 C 0.022931 0.007515 0.022931 -0.066555 -0.066555 3 C -0.003090 0.043652 -0.042285 0.435779 0.020716 4 C -0.007091 0.086010 0.438889 -0.081175 -0.007026 5 C -0.076174 -0.120901 -0.076174 0.026733 0.026733 6 C 0.438889 0.086010 -0.007091 -0.007026 -0.081175 7 H 0.558931 -0.004846 0.000043 0.000072 -0.004583 8 Br -0.004846 34.930156 -0.004846 -0.000206 -0.000206 9 H 0.000043 -0.004846 0.558931 -0.004583 0.000072 10 H 0.000072 -0.000206 -0.004583 0.566726 -0.000193 11 H -0.004583 -0.000206 0.000072 -0.000193 0.566726 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006181 -0.025907 0.027100 -0.032655 0.017532 -0.059274 2 C -0.025907 1.023759 -0.025907 0.006580 -0.029141 0.006580 3 C 0.027100 -0.025907 -0.006181 -0.059274 0.017532 -0.032655 4 C -0.032655 0.006580 -0.059274 0.181026 -0.026627 0.056657 5 C 0.017532 -0.029141 0.017532 -0.026627 -0.022578 -0.026627 6 C -0.059274 0.006580 -0.032655 0.056657 -0.026627 0.181026 7 H 0.010358 0.003974 0.002867 -0.005047 0.001652 -0.019358 8 Br -0.002273 -0.000187 -0.002273 0.001741 0.001808 0.001741 9 H 0.002867 0.003974 0.010358 -0.019358 0.001652 -0.005047 10 H 0.002247 -0.015454 0.034577 -0.032520 0.006270 -0.006392 11 H 0.034577 -0.015454 0.002247 -0.006392 0.006270 -0.032520 7 8 9 10 11 1 C 0.010358 -0.002273 0.002867 0.002247 0.034577 2 C 0.003974 -0.000187 0.003974 -0.015454 -0.015454 3 C 0.002867 -0.002273 0.010358 0.034577 0.002247 4 C -0.005047 0.001741 -0.019358 -0.032520 -0.006392 5 C 0.001652 0.001808 0.001652 0.006270 0.006270 6 C -0.019358 0.001741 -0.005047 -0.006392 -0.032520 7 H 0.010364 0.000004 0.000120 0.000033 0.002147 8 Br 0.000004 0.000006 0.000004 0.000182 0.000182 9 H 0.000120 0.000004 0.010364 0.002147 0.000033 10 H 0.000033 0.000182 0.002147 0.028350 0.000176 11 H 0.002147 0.000182 0.000033 0.000176 0.028350 Mulliken charges and spin densities: 1 2 1 C -0.218392 -0.031609 2 C 0.214805 0.932817 3 C -0.218392 -0.031609 4 C -0.386537 0.064130 5 C 0.607212 -0.052257 6 C -0.386537 0.064130 7 H 0.117204 0.007116 8 Br -0.065990 0.000937 9 H 0.117204 0.007116 10 H 0.109712 0.019615 11 H 0.109712 0.019615 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.108680 -0.011995 2 C 0.214805 0.932817 3 C -0.108680 -0.011995 4 C -0.269333 0.071246 5 C 0.607212 -0.052257 6 C -0.269333 0.071246 8 Br -0.065990 0.000937 APT charges: 1 1 C -0.024508 2 C -0.084748 3 C -0.024508 4 C -0.099963 5 C 0.320021 6 C -0.099963 7 H 0.060964 8 Br -0.233005 9 H 0.060964 10 H 0.062374 11 H 0.062374 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037866 2 C -0.084748 3 C 0.037866 4 C -0.039000 5 C 0.320021 6 C -0.039000 8 Br -0.233005 Electronic spatial extent (au): = 1172.0518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.9439 Tot= 0.9439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7019 YY= -46.6817 ZZ= -53.9626 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2532 YY= 5.7671 ZZ= -1.5139 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 71.9364 XYY= -0.0000 XXY= 0.0000 XXZ= 25.0889 XZZ= 0.0000 YZZ= -0.0000 YYZ= 8.9283 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.2552 YYYY= -284.6308 ZZZZ= -1107.1969 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -71.1562 XXZZ= -210.0763 YYZZ= -209.2691 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.184841163183D+02 E-N=-7.525902024260D+03 KE= 2.801378512479D+03 Symmetry A1 KE= 2.006698671517D+03 Symmetry A2 KE= 4.529421482335D+01 Symmetry B1 KE= 3.375780212748D+02 Symmetry B2 KE= 4.118076048640D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP=-2.709400688492D-15 Symmetry B1 SP=-5.245425379385D-15 Symmetry B2 SP=-1.065295314489D-14 Exact polarizability: 54.566 -0.000 90.652 0.000 0.000 118.539 Approx polarizability: 85.512 0.000 156.646 -0.000 0.000 183.260 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01559 17.53168 6.25574 5.84794 2 C(13) 0.32969 370.63023 132.25008 123.62894 3 C(13) 0.01559 17.53168 6.25574 5.84794 4 C(13) 0.04284 48.16289 17.18572 16.06541 5 C(13) -0.00832 -9.35440 -3.33788 -3.12029 6 C(13) 0.04284 48.16289 17.18572 16.06541 7 H(1) 0.00298 13.32234 4.75374 4.44385 8 Br(79) 0.00936 10.51707 3.75275 3.50812 9 H(1) 0.00298 13.32234 4.75374 4.44385 10 H(1) 0.01106 49.43974 17.64133 16.49132 11 H(1) 0.01106 49.43974 17.64133 16.49132 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.099792 0.055424 0.044369 2 Atom -0.440086 -0.563579 1.003665 3 Atom -0.099792 0.055424 0.044369 4 Atom -0.012808 -0.044073 0.056881 5 Atom -0.049215 0.017434 0.031781 6 Atom -0.012808 -0.044073 0.056881 7 Atom -0.005713 0.003659 0.002054 8 Atom -0.068326 -0.002871 0.071197 9 Atom -0.005713 0.003659 0.002054 10 Atom -0.012312 0.021979 -0.009667 11 Atom -0.012312 0.021979 -0.009667 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000000 0.000000 0.064899 2 Atom 0.000000 -0.000000 -0.000000 3 Atom 0.000000 -0.000000 -0.064899 4 Atom 0.000000 -0.000000 -0.007729 5 Atom 0.000000 -0.000000 0.000000 6 Atom -0.000000 0.000000 0.007729 7 Atom -0.000000 -0.000000 0.007135 8 Atom 0.000000 -0.000000 0.000000 9 Atom 0.000000 -0.000000 -0.007135 10 Atom -0.000000 -0.000000 -0.005994 11 Atom 0.000000 0.000000 0.005994 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0998 -13.391 -4.778 -4.467 1.0000 -0.0000 0.0000 1 C(13) Bbb -0.0152 -2.045 -0.730 -0.682 -0.0000 -0.6764 0.7365 Bcc 0.1150 15.436 5.508 5.149 0.0000 0.7365 0.6764 Baa -0.5636 -75.627 -26.986 -25.226 -0.0000 1.0000 0.0000 2 C(13) Bbb -0.4401 -59.055 -21.072 -19.699 1.0000 0.0000 0.0000 Bcc 1.0037 134.682 48.058 44.925 -0.0000 -0.0000 1.0000 Baa -0.0998 -13.391 -4.778 -4.467 1.0000 -0.0000 0.0000 3 C(13) Bbb -0.0152 -2.045 -0.730 -0.682 0.0000 0.6764 0.7365 Bcc 0.1150 15.436 5.508 5.149 0.0000 0.7365 -0.6764 Baa -0.0447 -5.993 -2.138 -1.999 -0.0000 0.9971 0.0759 4 C(13) Bbb -0.0128 -1.719 -0.613 -0.573 1.0000 0.0000 0.0000 Bcc 0.0575 7.712 2.752 2.572 -0.0000 -0.0759 0.9971 Baa -0.0492 -6.604 -2.357 -2.203 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0174 2.339 0.835 0.780 -0.0000 1.0000 -0.0000 Bcc 0.0318 4.265 1.522 1.423 -0.0000 0.0000 1.0000 Baa -0.0447 -5.993 -2.138 -1.999 0.0000 0.9971 -0.0759 6 C(13) Bbb -0.0128 -1.719 -0.613 -0.573 1.0000 -0.0000 0.0000 Bcc 0.0575 7.712 2.752 2.572 0.0000 0.0759 0.9971 Baa -0.0057 -3.048 -1.088 -1.017 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0043 -2.307 -0.823 -0.770 0.0000 -0.6664 0.7456 Bcc 0.0100 5.355 1.911 1.786 -0.0000 0.7456 0.6664 Baa -0.0683 -9.165 -3.270 -3.057 1.0000 -0.0000 0.0000 8 Br(79) Bbb -0.0029 -0.385 -0.137 -0.128 0.0000 1.0000 -0.0000 Bcc 0.0712 9.550 3.408 3.186 -0.0000 0.0000 1.0000 Baa -0.0057 -3.048 -1.088 -1.017 1.0000 -0.0000 0.0000 9 H(1) Bbb -0.0043 -2.307 -0.823 -0.770 0.0000 0.6664 0.7456 Bcc 0.0100 5.355 1.911 1.786 0.0000 0.7456 -0.6664 Baa -0.0123 -6.569 -2.344 -2.191 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0108 -5.743 -2.049 -1.916 -0.0000 0.1801 0.9837 Bcc 0.0231 12.312 4.393 4.107 -0.0000 0.9837 -0.1801 Baa -0.0123 -6.569 -2.344 -2.191 1.0000 -0.0000 0.0000 11 H(1) Bbb -0.0108 -5.743 -2.049 -1.916 -0.0000 -0.1801 0.9837 Bcc 0.0231 12.312 4.393 4.107 0.0000 0.9837 0.1801 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9104 0.0038 0.0059 0.0081 2.2003 3.8814 Low frequencies --- 178.1524 250.6282 316.5531 Diagonal vibrational polarizability: 5.1754940 0.2455333 3.7737611 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 -- 178.1524 250.6282 316.5531 Red. masses -- 6.9752 5.2794 12.4868 Frc consts -- 0.1304 0.1954 0.7372 IR Inten -- 0.0229 0.0407 1.3579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.00 0.00 -0.02 -0.18 -0.00 -0.05 -0.31 2 6 -0.36 -0.00 0.00 0.00 -0.12 -0.00 -0.00 0.00 -0.40 3 6 -0.09 -0.00 0.00 -0.00 -0.02 0.18 0.00 0.05 -0.31 4 6 0.32 0.00 0.00 -0.00 0.23 0.16 0.00 0.05 -0.27 5 6 0.38 0.00 0.00 -0.00 0.30 0.00 0.00 -0.00 -0.11 6 6 0.32 0.00 -0.00 -0.00 0.23 -0.16 0.00 -0.05 -0.27 7 1 0.44 0.00 -0.00 -0.00 0.32 -0.32 0.00 0.01 -0.37 8 35 -0.08 -0.00 -0.00 0.00 -0.10 0.00 -0.00 0.00 0.27 9 1 0.44 0.00 0.00 0.00 0.32 0.32 -0.00 -0.01 -0.37 10 1 -0.23 -0.00 0.00 -0.00 -0.12 0.34 0.00 0.01 -0.25 11 1 -0.23 -0.00 -0.00 0.00 -0.12 -0.34 -0.00 -0.01 -0.25 4 5 6 A2 B1 B2 Frequencies -- 404.9520 456.0479 609.7802 Red. masses -- 2.8194 3.3171 6.9817 Frc consts -- 0.2724 0.4065 1.5295 IR Inten -- 0.0000 20.5158 0.1030 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.00 -0.00 -0.14 -0.00 0.00 -0.00 -0.25 0.27 2 6 0.00 0.00 -0.00 0.28 -0.00 0.00 0.00 -0.15 0.00 3 6 -0.20 0.00 -0.00 -0.14 -0.00 -0.00 -0.00 -0.25 -0.27 4 6 0.20 -0.00 -0.00 -0.05 0.00 -0.00 0.00 0.22 -0.25 5 6 0.00 -0.00 -0.00 0.30 0.00 -0.00 -0.00 0.15 -0.00 6 6 -0.20 -0.00 -0.00 -0.05 0.00 0.00 0.00 0.22 0.25 7 1 -0.45 0.00 0.00 -0.36 0.00 0.00 0.00 0.29 0.13 8 35 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 9 1 0.45 0.00 -0.00 -0.36 -0.00 -0.00 0.00 0.29 -0.13 10 1 -0.46 0.00 -0.00 -0.51 -0.00 0.00 -0.00 -0.33 -0.12 11 1 0.46 0.00 -0.00 -0.51 -0.00 0.00 -0.00 -0.33 0.12 7 8 9 B1 A1 B1 Frequencies -- 671.5147 676.1620 790.6766 Red. masses -- 3.7118 7.2657 1.3905 Frc consts -- 0.9861 1.9572 0.5122 IR Inten -- 0.2408 27.2874 57.5439 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 -0.00 0.25 -0.07 -0.08 -0.00 0.00 2 6 -0.22 -0.00 0.00 0.00 0.00 0.40 0.05 -0.00 -0.00 3 6 0.17 -0.00 -0.00 -0.00 -0.25 -0.07 -0.08 -0.00 -0.00 4 6 -0.17 -0.00 -0.00 0.00 -0.25 -0.08 -0.07 0.00 -0.00 5 6 0.28 0.00 -0.00 -0.00 -0.00 -0.35 0.10 -0.00 0.00 6 6 -0.17 0.00 -0.00 0.00 0.25 -0.08 -0.07 -0.00 0.00 7 1 -0.54 0.00 0.00 0.00 0.10 0.18 0.40 -0.00 -0.00 8 35 -0.00 0.00 0.00 0.00 -0.00 0.04 -0.00 0.00 -0.00 9 1 -0.54 -0.00 0.00 0.00 -0.10 0.18 0.40 0.00 -0.00 10 1 0.28 -0.00 -0.00 -0.00 -0.05 -0.42 0.57 -0.00 -0.00 11 1 0.28 -0.00 -0.00 -0.00 0.05 -0.42 0.57 0.00 -0.00 10 11 12 A2 B1 A2 Frequencies -- 800.1248 942.6259 958.3305 Red. masses -- 1.2466 1.3521 1.3850 Frc consts -- 0.4702 0.7078 0.7494 IR Inten -- 0.0000 0.3317 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.08 -0.00 0.00 0.09 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 3 6 -0.08 0.00 0.00 0.08 0.00 0.00 -0.09 -0.00 -0.00 4 6 -0.07 -0.00 0.00 -0.10 0.00 -0.00 0.10 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 6 6 0.07 0.00 -0.00 -0.10 -0.00 -0.00 -0.10 -0.00 -0.00 7 1 -0.46 0.00 0.00 0.55 -0.00 -0.00 0.53 -0.00 -0.00 8 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.46 0.00 0.00 0.55 0.00 0.00 -0.53 -0.00 -0.00 10 1 0.52 -0.00 -0.00 -0.43 0.00 0.00 0.45 -0.00 -0.00 11 1 -0.52 -0.00 0.00 -0.43 -0.00 0.00 -0.45 -0.00 0.00 13 14 15 A1 A1 A1 Frequencies -- 991.1979 1047.0441 1068.3176 Red. masses -- 7.6533 3.2415 2.6424 Frc consts -- 4.4302 2.0937 1.7769 IR Inten -- 11.2358 22.8893 17.9404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.08 -0.09 0.00 0.26 -0.08 0.00 0.01 -0.09 2 6 0.00 0.00 0.44 -0.00 -0.00 -0.16 0.00 -0.00 0.01 3 6 0.00 -0.08 -0.09 -0.00 -0.26 -0.08 0.00 -0.01 -0.09 4 6 -0.00 0.35 -0.20 0.00 0.02 0.06 -0.00 -0.13 0.03 5 6 -0.00 0.00 0.24 0.00 -0.00 0.14 0.00 -0.00 0.31 6 6 0.00 -0.35 -0.20 -0.00 -0.02 0.06 -0.00 0.13 0.03 7 1 -0.00 -0.29 -0.31 0.00 -0.16 0.32 0.00 0.33 -0.27 8 35 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 9 1 0.00 0.29 -0.31 0.00 0.16 0.32 0.00 -0.33 -0.27 10 1 -0.00 -0.05 -0.12 -0.00 -0.46 0.24 -0.00 0.19 -0.45 11 1 0.00 0.05 -0.12 -0.00 0.46 0.24 -0.00 -0.19 -0.45 16 17 18 B2 A1 B2 Frequencies -- 1101.5336 1180.0795 1289.4292 Red. masses -- 1.4650 1.1593 2.9727 Frc consts -- 1.0473 0.9512 2.9120 IR Inten -- 3.7721 0.9064 0.6684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.09 0.00 -0.02 -0.04 0.00 -0.09 -0.17 2 6 -0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.00 0.06 -0.00 3 6 -0.00 0.03 0.09 -0.00 0.02 -0.04 0.00 -0.09 0.17 4 6 -0.00 0.03 -0.10 0.00 0.04 0.05 -0.00 -0.08 -0.13 5 6 -0.00 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.24 0.00 6 6 -0.00 0.03 0.10 -0.00 -0.04 0.05 -0.00 -0.08 0.13 7 1 0.00 -0.17 0.45 0.00 -0.27 0.45 -0.00 -0.09 0.15 8 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 -0.17 -0.45 -0.00 0.27 0.45 0.00 -0.09 -0.15 10 1 0.00 -0.18 0.47 0.00 0.23 -0.41 -0.00 0.32 -0.53 11 1 -0.00 -0.18 -0.47 -0.00 -0.23 -0.41 0.00 0.32 0.53 19 20 21 B2 B2 A1 Frequencies -- 1314.5287 1380.8694 1475.1395 Red. masses -- 1.6261 2.7698 2.1408 Frc consts -- 1.6556 3.1118 2.7447 IR Inten -- 1.4903 6.5841 16.3579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.00 -0.06 0.11 -0.00 -0.13 -0.13 2 6 -0.00 0.18 -0.00 -0.00 0.17 0.00 0.00 0.00 0.11 3 6 0.00 -0.03 0.02 0.00 -0.06 -0.11 -0.00 0.13 -0.13 4 6 0.00 -0.07 -0.08 -0.00 -0.08 0.13 0.00 -0.09 -0.03 5 6 0.00 0.01 0.00 -0.00 0.23 -0.00 -0.00 0.00 0.08 6 6 0.00 -0.07 0.08 0.00 -0.08 -0.13 -0.00 0.09 -0.03 7 1 -0.00 0.26 -0.48 0.00 -0.39 0.37 0.00 -0.14 0.39 8 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.00 0.26 0.48 0.00 -0.39 -0.37 -0.00 0.14 0.39 10 1 0.00 -0.22 0.35 -0.00 -0.28 0.24 0.00 -0.22 0.47 11 1 -0.00 -0.22 -0.35 0.00 -0.28 -0.24 0.00 0.22 0.47 22 23 24 A1 B2 B2 Frequencies -- 1551.5211 1613.9386 3171.8578 Red. masses -- 4.6975 7.5480 1.0866 Frc consts -- 6.6624 11.5839 6.4408 IR Inten -- 25.8066 0.0382 1.5241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.22 0.00 -0.26 -0.12 0.00 -0.05 0.03 2 6 -0.00 0.00 0.09 -0.00 0.43 0.00 0.00 0.00 0.00 3 6 -0.00 0.03 -0.22 0.00 -0.26 0.12 -0.00 -0.05 -0.03 4 6 0.00 0.11 0.29 0.00 0.22 0.12 -0.00 0.02 -0.01 5 6 -0.00 0.00 -0.19 0.00 -0.35 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.11 0.29 0.00 0.22 -0.12 0.00 0.02 0.01 7 1 -0.00 0.32 -0.44 0.00 -0.01 0.31 -0.00 -0.19 -0.11 8 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.32 -0.44 0.00 -0.01 -0.31 0.00 -0.19 0.11 10 1 -0.00 -0.16 0.10 0.00 -0.01 -0.32 0.00 0.58 0.33 11 1 -0.00 0.16 0.10 0.00 -0.01 0.32 -0.00 0.58 -0.33 25 26 27 A1 B2 A1 Frequencies -- 3171.9170 3192.8563 3193.8156 Red. masses -- 1.0885 1.0929 1.0941 Frc consts -- 6.4523 6.5642 6.5757 IR Inten -- 0.6949 2.1034 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.03 -0.00 -0.02 0.01 0.00 -0.02 0.01 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.05 -0.03 0.00 -0.02 -0.01 -0.00 0.02 0.01 4 6 -0.00 0.02 -0.01 0.00 -0.05 0.03 -0.00 0.05 -0.03 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.02 -0.01 -0.00 -0.05 -0.03 0.00 -0.05 -0.03 7 1 0.00 0.22 0.13 0.00 0.58 0.34 0.00 0.57 0.33 8 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 -0.22 0.13 -0.00 0.58 -0.34 0.00 -0.57 0.33 10 1 0.00 0.57 0.33 0.00 0.19 0.11 -0.00 -0.22 -0.13 11 1 0.00 -0.57 0.33 -0.00 0.19 -0.11 -0.00 0.22 -0.13 ------------------- - 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 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 154.94964 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 320.623495 1755.215374 2075.838868 X 0.000000 0.000000 1.000000 Y -0.000000 1.000000 -0.000000 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27014 0.04935 0.04172 Rotational constants (GHZ): 5.62885 1.02822 0.86940 Zero-point vibrational energy 202166.5 (Joules/Mol) 48.31895 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 256.32 360.60 455.45 582.64 656.15 (Kelvin) 877.34 966.16 972.85 1137.61 1151.20 1356.23 1378.82 1426.11 1506.46 1537.07 1584.86 1697.87 1855.20 1891.31 1986.76 2122.40 2232.29 2322.10 4563.60 4563.68 4593.81 4595.19 Zero-point correction= 0.077001 (Hartree/Particle) Thermal correction to Energy= 0.082712 Thermal correction to Enthalpy= 0.083656 Thermal correction to Gibbs Free Energy= 0.046162 Sum of electronic and zero-point Energies= -2805.089252 Sum of electronic and thermal Energies= -2805.083542 Sum of electronic and thermal Enthalpies= -2805.082597 Sum of electronic and thermal Free Energies= -2805.120091 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.902 21.122 78.912 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 41.023 Rotational 0.889 2.981 27.171 Vibrational 50.125 15.160 9.341 Vibration 1 0.629 1.869 2.348 Vibration 2 0.663 1.762 1.726 Vibration 3 0.703 1.642 1.328 Vibration 4 0.770 1.459 0.945 Vibration 5 0.814 1.348 0.778 Vibration 6 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.584728D-21 -21.233046 -48.890896 Total V=0 0.153105D+15 14.184988 32.662143 Vib (Bot) 0.199347D-34 -34.700391 -79.900604 Vib (Bot) 1 0.112812D+01 0.052357 0.120556 Vib (Bot) 2 0.778497D+00 -0.108743 -0.250390 Vib (Bot) 3 0.595059D+00 -0.225440 -0.519094 Vib (Bot) 4 0.438540D+00 -0.357991 -0.824304 Vib (Bot) 5 0.374177D+00 -0.426923 -0.983027 Vib (Bot) 6 0.242408D+00 -0.615453 -1.417133 Vib (V=0) 0.521968D+01 0.717643 1.652435 Vib (V=0) 1 0.173396D+01 0.239040 0.550409 Vib (V=0) 2 0.142523D+01 0.153886 0.354336 Vib (V=0) 3 0.127724D+01 0.106271 0.244698 Vib (V=0) 4 0.116507D+01 0.066352 0.152781 Vib (V=0) 5 0.112451D+01 0.050962 0.117344 Vib (V=0) 6 0.105566D+01 0.023525 0.054169 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.758123D+08 7.879740 18.143771 Rotational 0.193453D+06 5.286575 12.172789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015851 -0.000000000 0.000096190 2 6 -0.000063674 0.000000000 0.000036058 3 6 -0.000074337 -0.000000000 -0.000063070 4 6 0.000123694 0.000000000 -0.000027240 5 6 -0.000188663 -0.000000000 0.000106838 6 6 0.000086984 0.000000000 -0.000092065 7 1 -0.000009942 -0.000000000 0.000031349 8 35 0.000100435 0.000000000 -0.000056875 9 1 -0.000031998 -0.000000000 -0.000007599 10 1 0.000028540 0.000000000 0.000001829 11 1 0.000013112 0.000000000 -0.000025416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188663 RMS 0.000060447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115420 RMS 0.000030553 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 --- 0.01696 0.01707 0.01860 0.02453 0.02464 Eigenvalues --- 0.02812 0.03143 0.03414 0.10599 0.10885 Eigenvalues --- 0.11501 0.12167 0.14645 0.17030 0.18165 Eigenvalues --- 0.19517 0.23254 0.26907 0.35321 0.35458 Eigenvalues --- 0.35930 0.36016 0.40554 0.41165 0.44732 Eigenvalues --- 0.46675 0.50707 Angle between quadratic step and forces= 21.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016461 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.97D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59067 -0.00001 0.00000 -0.00003 -0.00003 2.59064 R2 2.64478 0.00005 0.00000 0.00014 0.00014 2.64492 R3 2.04750 0.00000 0.00000 0.00002 0.00002 2.04752 R4 2.59067 -0.00001 0.00000 -0.00003 -0.00003 2.59064 R5 2.64478 0.00005 0.00000 0.00014 0.00014 2.64492 R6 2.04750 0.00000 0.00000 0.00002 0.00002 2.04752 R7 2.62562 -0.00005 0.00000 -0.00017 -0.00017 2.62545 R8 2.04520 -0.00003 0.00000 -0.00011 -0.00011 2.04509 R9 2.62562 -0.00005 0.00000 -0.00017 -0.00017 2.62545 R10 3.62711 0.00012 0.00000 0.00075 0.00075 3.62786 R11 2.04520 -0.00003 0.00000 -0.00011 -0.00011 2.04509 A1 2.04239 0.00005 0.00000 0.00025 0.00025 2.04264 A2 2.13957 0.00001 0.00000 0.00016 0.00016 2.13974 A3 2.10123 -0.00005 0.00000 -0.00041 -0.00041 2.10081 A4 2.19229 -0.00008 0.00000 -0.00034 -0.00034 2.19195 A5 2.04239 0.00005 0.00000 0.00025 0.00025 2.04264 A6 2.13957 0.00001 0.00000 0.00016 0.00016 2.13974 A7 2.10123 -0.00005 0.00000 -0.00041 -0.00041 2.10081 A8 2.08020 -0.00002 0.00000 -0.00019 -0.00019 2.08002 A9 2.09964 0.00000 0.00000 -0.00005 -0.00005 2.09959 A10 2.10335 0.00002 0.00000 0.00024 0.00024 2.10358 A11 2.12891 0.00002 0.00000 0.00021 0.00021 2.12912 A12 2.07714 -0.00001 0.00000 -0.00011 -0.00011 2.07703 A13 2.07714 -0.00001 0.00000 -0.00011 -0.00011 2.07703 A14 2.08020 -0.00002 0.00000 -0.00019 -0.00019 2.08002 A15 2.09964 0.00000 0.00000 -0.00005 -0.00005 2.09959 A16 2.10335 0.00002 0.00000 0.00024 0.00024 2.10358 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000481 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.223523D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3709 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3709 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3996 -DE/DX = 0.0 ! ! R6 R(3,10) 1.0835 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3894 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0823 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3894 -DE/DX = -0.0001 ! ! R10 R(5,8) 1.9194 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0823 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0201 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.5886 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.3914 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 125.6088 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 117.0201 -DE/DX = 0.0 ! ! A6 A(2,3,10) 122.5886 -DE/DX = 0.0 ! ! A7 A(4,3,10) 120.3914 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 119.1868 -DE/DX = 0.0 ! ! A9 A(3,4,9) 120.3004 -DE/DX = 0.0 ! ! A10 A(5,4,9) 120.5128 -DE/DX = 0.0 ! ! A11 A(4,5,6) 121.9776 -DE/DX = 0.0 ! ! A12 A(4,5,8) 119.0112 -DE/DX = 0.0 ! ! A13 A(6,5,8) 119.0112 -DE/DX = 0.0 ! ! A14 A(1,6,5) 119.1868 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.3004 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.5128 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D5 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.371370D+00 0.943928D+00 0.314860D+01 x -0.323152D+00 -0.821371D+00 -0.273980D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.182998D+00 0.465134D+00 0.155152D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.879192D+02 0.130283D+02 0.144959D+02 aniso 0.555535D+02 0.823218D+01 0.915953D+01 xx 0.111768D+03 0.165623D+02 0.184280D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.545663D+02 0.808590D+01 0.899678D+01 zx -0.119576D+02 -0.177193D+01 -0.197153D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.974235D+02 0.144367D+02 0.160630D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02116365 -0.00000000 0.01916581 6 2.28311041 -0.00000000 1.20317918 6 4.58738448 0.00000000 0.01916581 6 4.57928024 0.00000000 -2.62560171 6 2.28311041 -0.00000000 -3.89897687 6 -0.01305942 -0.00000000 -2.62560171 1 -1.77569952 -0.00000000 -3.66288152 35 2.28311041 -0.00000000 -7.52608460 1 6.34192035 0.00000000 -3.66288152 1 6.35670246 0.00000000 1.04958790 1 -1.79048163 -0.00000000 1.04958790 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.371370D+00 0.943928D+00 0.314860D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.371370D+00 0.943928D+00 0.314860D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.879192D+02 0.130283D+02 0.144959D+02 aniso 0.555535D+02 0.823218D+01 0.915953D+01 xx 0.906520D+02 0.134332D+02 0.149465D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.545663D+02 0.808590D+01 0.899678D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.118539D+03 0.175657D+02 0.195445D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\UB3LYP\6-311+G(2d,p)\C6H4Br1(2)\BESSELMAN\2 5-Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6 -311+G(2d,p) Freq\\C6H4Br UW-Bootcamp 4-bromophenyl radical\\0,2\C,-0. 0143439099,0.,-0.0047475675\C,0.0413144665,0.,1.3650451964\C,1.1873790 312,0.,2.1173523706\C,2.4031028965,0.,1.4239722194\C,2.3907062316,0.,0 .0346092772\C,1.2056064687,0.,-0.6906641984\H,1.2236178599,0.,-1.77278 83869\Br,4.0608819314,0.,-0.911193707\H,3.3403647738,0.,1.9651351736\H ,1.1742667344,0.,3.2007633083\H,-0.9501893323,0.,-0.5507737002\\Versio n=ES64L-G16RevC.01\State=2-A1\HF=-2805.1662531\S2=0.757444\S2-1=0.\S2A =0.750032\RMSD=4.499e-09\RMSF=6.045e-05\ZeroPoint=0.0770011\Thermal=0. 0827115\ETot=-2805.0835416\HTot=-2805.0825974\GTot=-2805.120091\Dipole =-0.3231521,0.,0.1829977\DipoleDeriv=0.0026585,0.,0.1019279,0.,-0.0668 174,0.,0.0002881,0.,-0.0093648,-0.1156171,0.,0.0730772,0.,-0.1106736,0 .,0.0730772,0.,-0.0279543,-0.0512717,0.,-0.0320591,0.,-0.0668174,0.,0. 0695807,0.,0.0445655,-0.1375864,0.,0.1516245,0.,-0.1045234,0.,0.065735 6,0.,-0.05778,0.8049489,0.,-0.4980825,0.,-0.0523406,0.,-0.4980825,0.,0 .2074533,-0.1747734,0.,0.0434309,0.,-0.1045235,0.,0.1293199,0.,-0.0205 929,0.077234,0.,0.0303469,0.,0.1271493,0.,0.0008733,0.,-0.0214927,-0.4 596473,0.,0.2246543,0.,-0.0492148,0.,0.2246543,0.,-0.1901539,-0.009143 6,0.,-0.0509356,0.,0.1271493,0.,-0.0214621,0.,0.0648849,0.0758486,0.,0 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2854,0.,-0.00000183,-0.00001311,0.,0.00002542\\\@ The archive entry for this job was punched. LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 28 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 23.9 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:26:56 2021.