Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509981/Gau-12680.inp" -scrdir="/scratch/webmo-13362/509981/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12681. 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 26-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------ C4H8Br ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 6 B8 2 A7 1 D6 0 Br 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.53926 B2 1.53926 B3 1.11443 B4 1.11443 B5 1.53926 B6 1.11398 B7 1.11443 B8 1.11443 B9 1.97966 B10 1.11398 B11 1.11443 B12 1.11443 A1 110.165 A2 111.80205 A3 111.80205 A4 110.165 A5 110.77868 A6 111.80205 A7 111.80205 A8 108.7682 A9 110.77868 A10 111.80205 A11 111.80205 D1 58.52327 D2 179.73599 D3 -121.74075 D4 60.87037 D5 -179.73599 D6 -58.52327 D7 119.12963 D8 60.87037 D9 -179.73599 D10 -58.52327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 estimate D2E/DX2 ! ! R2 R(1,11) 1.114 estimate D2E/DX2 ! ! R3 R(1,12) 1.1144 estimate D2E/DX2 ! ! R4 R(1,13) 1.1144 estimate D2E/DX2 ! ! R5 R(2,3) 1.5393 estimate D2E/DX2 ! ! R6 R(2,6) 1.5393 estimate D2E/DX2 ! ! R7 R(2,10) 1.9797 estimate D2E/DX2 ! ! R8 R(3,4) 1.1144 estimate D2E/DX2 ! ! R9 R(3,5) 1.1144 estimate D2E/DX2 ! ! R10 R(6,7) 1.114 estimate D2E/DX2 ! ! R11 R(6,8) 1.1144 estimate D2E/DX2 ! ! R12 R(6,9) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,11) 110.7787 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.802 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.802 estimate D2E/DX2 ! ! A4 A(11,1,12) 107.1158 estimate D2E/DX2 ! ! A5 A(11,1,13) 107.1158 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.9867 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.165 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.165 estimate D2E/DX2 ! ! A9 A(1,2,10) 108.7682 estimate D2E/DX2 ! ! A10 A(3,2,6) 110.165 estimate D2E/DX2 ! ! A11 A(3,2,10) 108.7682 estimate D2E/DX2 ! ! A12 A(6,2,10) 108.7682 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.802 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.802 estimate D2E/DX2 ! ! A15 A(4,3,5) 107.9867 estimate D2E/DX2 ! ! A16 A(2,6,7) 110.7787 estimate D2E/DX2 ! ! A17 A(2,6,8) 111.802 estimate D2E/DX2 ! ! A18 A(2,6,9) 111.802 estimate D2E/DX2 ! ! A19 A(7,6,8) 107.1158 estimate D2E/DX2 ! ! A20 A(7,6,9) 107.1158 estimate D2E/DX2 ! ! A21 A(8,6,9) 107.9867 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 60.8704 estimate D2E/DX2 ! ! D2 D(11,1,2,6) -60.8704 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -179.736 estimate D2E/DX2 ! ! D5 D(12,1,2,6) 58.5233 estimate D2E/DX2 ! ! D6 D(12,1,2,10) -60.6064 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -58.5233 estimate D2E/DX2 ! ! D8 D(13,1,2,6) 179.736 estimate D2E/DX2 ! ! D9 D(13,1,2,10) 60.6064 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 58.5233 estimate D2E/DX2 ! ! D11 D(1,2,3,5) 179.736 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -179.736 estimate D2E/DX2 ! ! D13 D(6,2,3,5) -58.5233 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -60.6064 estimate D2E/DX2 ! ! D15 D(10,2,3,5) 60.6064 estimate D2E/DX2 ! ! D16 D(1,2,6,7) 60.8704 estimate D2E/DX2 ! ! D17 D(1,2,6,8) -179.736 estimate D2E/DX2 ! ! D18 D(1,2,6,9) -58.5233 estimate D2E/DX2 ! ! D19 D(3,2,6,7) -60.8704 estimate D2E/DX2 ! ! D20 D(3,2,6,8) 58.5233 estimate D2E/DX2 ! ! D21 D(3,2,6,9) 179.736 estimate D2E/DX2 ! ! D22 D(10,2,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(10,2,6,8) -60.6064 estimate D2E/DX2 ! ! D24 D(10,2,6,9) 60.6064 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= 67 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 1.539261 3 6 0 1.444910 0.000000 2.069882 4 1 0 2.019689 0.882463 1.705401 5 1 0 1.476751 0.004768 3.183849 6 6 0 -0.760133 -1.228805 2.069882 7 1 0 -0.273516 -2.171548 1.730193 8 1 0 -0.780939 -1.253376 3.183849 9 1 0 -1.812990 -1.253376 1.705401 10 35 0 -0.912432 1.637324 2.176197 11 1 0 0.507000 -0.909792 -0.395194 12 1 0 -1.034708 0.004768 -0.413901 13 1 0 0.540281 0.882463 -0.413901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539261 0.000000 3 C 2.524317 1.539261 0.000000 4 H 2.786804 2.210314 1.114432 0.000000 5 H 3.509660 2.210314 1.114432 1.803037 0.000000 6 C 2.524317 1.539261 2.524317 3.509660 2.786804 7 H 2.789982 2.197018 2.789982 3.819213 3.148477 8 H 3.509660 2.210314 2.786804 3.819834 2.584586 9 H 2.786804 2.210314 3.509660 4.387623 3.819834 10 Br 2.872141 1.979659 2.872141 3.064115 3.064115 11 H 1.113979 2.197018 2.789982 3.148477 3.819213 12 H 1.114432 2.210314 3.509660 3.819834 4.387623 13 H 1.114432 2.210314 2.786804 2.584586 3.819834 6 7 8 9 10 6 C 0.000000 7 H 1.113979 0.000000 8 H 1.114432 1.792662 0.000000 9 H 1.114432 1.792662 1.803037 0.000000 10 Br 2.872141 3.887755 3.064115 3.064115 0.000000 11 H 2.789982 2.592008 3.819213 3.148477 3.887755 12 H 2.786804 3.148477 3.819834 2.584586 3.064115 13 H 3.509660 3.819213 4.387623 3.819834 3.064115 11 12 13 11 H 0.000000 12 H 1.792662 0.000000 13 H 1.792662 1.803037 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335111 -0.706372 1.262159 2 6 0 -0.839869 0.022336 0.000000 3 6 0 -1.335111 1.479751 0.000000 4 1 0 -0.987436 2.035039 0.901518 5 1 0 -0.987436 2.035039 -0.901518 6 6 0 -1.335111 -0.706372 -1.262159 7 1 0 -2.448405 -0.725912 -1.296004 8 1 0 -0.987436 -0.203278 -2.193811 9 1 0 -0.987436 -1.764754 -1.292293 10 35 0 1.139790 0.022336 -0.000000 11 1 0 -2.448405 -0.725912 1.296004 12 1 0 -0.987436 -1.764754 1.292293 13 1 0 -0.987436 -0.203278 2.193811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834968 2.0716301 2.0515541 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 334.1922730264 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 7.45D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 2-A'. 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=27369738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -2728.88603066 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -482.89732 -61.85930 -56.38003 -56.37616 -56.37592 Alpha occ. eigenvalues -- -10.26100 -10.21784 -10.19459 -10.19458 -8.57048 Alpha occ. eigenvalues -- -6.52398 -6.51199 -6.51129 -2.63959 -2.63640 Alpha occ. eigenvalues -- -2.63588 -2.62639 -2.62639 -0.84097 -0.73412 Alpha occ. eigenvalues -- -0.69403 -0.68799 -0.54489 -0.45718 -0.45129 Alpha occ. eigenvalues -- -0.44244 -0.39779 -0.37529 -0.36272 -0.35103 Alpha occ. eigenvalues -- -0.35015 -0.28711 -0.27331 -0.24136 Alpha virt. eigenvalues -- 0.00698 0.08511 0.13531 0.13644 0.13986 Alpha virt. eigenvalues -- 0.14681 0.15874 0.17505 0.20335 0.20803 Alpha virt. eigenvalues -- 0.21821 0.22403 0.28678 0.42334 0.42632 Alpha virt. eigenvalues -- 0.45806 0.45849 0.46103 0.50540 0.50732 Alpha virt. eigenvalues -- 0.53264 0.53521 0.54711 0.55797 0.63488 Alpha virt. eigenvalues -- 0.67048 0.69360 0.74099 0.74245 0.78938 Alpha virt. eigenvalues -- 0.84537 0.84577 0.85060 0.89075 0.89904 Alpha virt. eigenvalues -- 0.90288 0.91764 0.91842 0.92031 0.94484 Alpha virt. eigenvalues -- 0.96295 1.15135 1.20000 1.42760 1.43405 Alpha virt. eigenvalues -- 1.44859 1.54318 1.69184 1.70654 1.82035 Alpha virt. eigenvalues -- 1.83295 1.84976 1.92489 1.92524 1.99883 Alpha virt. eigenvalues -- 2.05758 2.08123 2.11481 2.20701 2.20971 Alpha virt. eigenvalues -- 2.22026 2.41019 2.44490 2.46971 2.67077 Alpha virt. eigenvalues -- 2.67147 4.08619 4.19483 4.27396 4.53918 Alpha virt. eigenvalues -- 8.64870 73.38355 Beta occ. eigenvalues -- -482.89696 -61.85908 -56.37943 -56.37583 -56.37577 Beta occ. eigenvalues -- -10.26149 -10.20383 -10.19447 -10.19447 -8.56991 Beta occ. eigenvalues -- -6.52284 -6.51140 -6.51100 -2.63873 -2.63557 Beta occ. eigenvalues -- -2.63522 -2.62604 -2.62604 -0.83609 -0.72926 Beta occ. eigenvalues -- -0.69377 -0.66479 -0.53921 -0.45348 -0.44684 Beta occ. eigenvalues -- -0.43936 -0.39653 -0.37171 -0.35446 -0.34934 Beta occ. eigenvalues -- -0.34328 -0.27627 -0.27161 Beta virt. eigenvalues -- -0.09131 0.01604 0.08679 0.13913 0.14129 Beta virt. eigenvalues -- 0.14304 0.14813 0.16268 0.17510 0.20596 Beta virt. eigenvalues -- 0.21169 0.22671 0.22918 0.28953 0.42455 Beta virt. eigenvalues -- 0.43429 0.45946 0.46120 0.47004 0.50898 Beta virt. eigenvalues -- 0.50911 0.53527 0.54109 0.55644 0.59687 Beta virt. eigenvalues -- 0.64654 0.67242 0.69907 0.74362 0.74509 Beta virt. eigenvalues -- 0.79498 0.84924 0.85138 0.85341 0.89532 Beta virt. eigenvalues -- 0.89951 0.90863 0.92054 0.92516 0.92844 Beta virt. eigenvalues -- 0.95183 0.96410 1.15356 1.21852 1.42944 Beta virt. eigenvalues -- 1.44848 1.45073 1.54472 1.69519 1.71981 Beta virt. eigenvalues -- 1.83501 1.83617 1.89364 1.92821 1.92824 Beta virt. eigenvalues -- 2.02204 2.08106 2.08474 2.13861 2.21170 Beta virt. eigenvalues -- 2.21301 2.23131 2.41743 2.45377 2.47378 Beta virt. eigenvalues -- 2.67189 2.68119 4.10238 4.21234 4.27413 Beta virt. eigenvalues -- 4.54156 8.65006 73.38434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164538 0.362505 -0.058764 -0.005775 0.005195 -0.061787 2 C 0.362505 4.855174 0.371771 -0.036031 -0.036031 0.362505 3 C -0.058764 0.371771 5.376571 0.350143 0.350143 -0.058764 4 H -0.005775 -0.036031 0.350143 0.571158 -0.040051 0.005195 5 H 0.005195 -0.036031 0.350143 -0.040051 0.571158 -0.005775 6 C -0.061787 0.362505 -0.058764 0.005195 -0.005775 5.164538 7 H -0.003256 -0.027182 -0.001457 -0.000037 -0.000020 0.356322 8 H 0.005046 -0.028944 -0.004332 -0.000039 0.003901 0.367544 9 H -0.004500 -0.029206 0.004949 -0.000173 -0.000057 0.365420 10 Br -0.060945 0.257011 -0.059419 0.002297 0.002297 -0.060945 11 H 0.356322 -0.027182 -0.001457 -0.000020 -0.000037 -0.003256 12 H 0.365420 -0.029206 0.004949 -0.000057 -0.000173 -0.004500 13 H 0.367544 -0.028944 -0.004332 0.003901 -0.000039 0.005046 7 8 9 10 11 12 1 C -0.003256 0.005046 -0.004500 -0.060945 0.356322 0.365420 2 C -0.027182 -0.028944 -0.029206 0.257011 -0.027182 -0.029206 3 C -0.001457 -0.004332 0.004949 -0.059419 -0.001457 0.004949 4 H -0.000037 -0.000039 -0.000173 0.002297 -0.000020 -0.000057 5 H -0.000020 0.003901 -0.000057 0.002297 -0.000037 -0.000173 6 C 0.356322 0.367544 0.365420 -0.060945 -0.003256 -0.004500 7 H 0.572216 -0.028516 -0.029358 0.004917 0.002673 -0.000041 8 H -0.028516 0.555602 -0.027148 -0.000716 -0.000053 -0.000046 9 H -0.029358 -0.027148 0.559591 -0.000301 -0.000041 0.004016 10 Br 0.004917 -0.000716 -0.000301 35.048567 0.004917 -0.000301 11 H 0.002673 -0.000053 -0.000041 0.004917 0.572216 -0.029358 12 H -0.000041 -0.000046 0.004016 -0.000301 -0.029358 0.559591 13 H -0.000053 -0.000160 -0.000046 -0.000716 -0.028516 -0.027148 13 1 C 0.367544 2 C -0.028944 3 C -0.004332 4 H 0.003901 5 H -0.000039 6 C 0.005046 7 H -0.000053 8 H -0.000160 9 H -0.000046 10 Br -0.000716 11 H -0.028516 12 H -0.027148 13 H 0.555602 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.007501 0.004191 -0.007432 0.000736 0.000048 0.001524 2 C 0.004191 -0.044041 -0.011140 0.002935 0.002935 0.004191 3 C -0.007432 -0.011140 1.069751 -0.010030 -0.010030 -0.007432 4 H 0.000736 0.002935 -0.010030 -0.024842 0.005095 0.000048 5 H 0.000048 0.002935 -0.010030 0.005095 -0.024842 0.000736 6 C 0.001524 0.004191 -0.007432 0.000048 0.000736 0.007501 7 H -0.000239 -0.000055 0.001509 -0.000027 -0.000087 -0.000777 8 H -0.000021 0.000298 -0.000016 0.000002 -0.000051 -0.000235 9 H -0.000157 0.000267 0.000140 -0.000001 -0.000037 -0.000376 10 Br -0.001406 -0.011057 -0.034075 -0.002885 -0.002885 -0.001406 11 H -0.000777 -0.000055 0.001509 -0.000087 -0.000027 -0.000239 12 H -0.000376 0.000267 0.000140 -0.000037 -0.000001 -0.000157 13 H -0.000235 0.000298 -0.000016 -0.000051 0.000002 -0.000021 7 8 9 10 11 12 1 C -0.000239 -0.000021 -0.000157 -0.001406 -0.000777 -0.000376 2 C -0.000055 0.000298 0.000267 -0.011057 -0.000055 0.000267 3 C 0.001509 -0.000016 0.000140 -0.034075 0.001509 0.000140 4 H -0.000027 0.000002 -0.000001 -0.002885 -0.000087 -0.000037 5 H -0.000087 -0.000051 -0.000037 -0.002885 -0.000027 -0.000001 6 C -0.000777 -0.000235 -0.000376 -0.001406 -0.000239 -0.000157 7 H -0.001510 0.000125 0.000428 0.000139 0.000001 0.000053 8 H 0.000125 -0.000526 0.000161 -0.000033 0.000000 0.000006 9 H 0.000428 0.000161 -0.000485 0.000032 0.000053 -0.000066 10 Br 0.000139 -0.000033 0.000032 0.164635 0.000139 0.000032 11 H 0.000001 0.000000 0.000053 0.000139 -0.001510 0.000428 12 H 0.000053 0.000006 -0.000066 0.000032 0.000428 -0.000485 13 H 0.000000 -0.000000 0.000006 -0.000033 0.000125 0.000161 13 1 C -0.000235 2 C 0.000298 3 C -0.000016 4 H -0.000051 5 H 0.000002 6 C -0.000021 7 H 0.000000 8 H -0.000000 9 H 0.000006 10 Br -0.000033 11 H 0.000125 12 H 0.000161 13 H -0.000526 Mulliken charges and spin densities: 1 2 1 C -0.431542 0.003356 2 C 0.033762 -0.050965 3 C -0.270002 0.992879 4 H 0.149488 -0.029145 5 H 0.149488 -0.029145 6 C -0.431542 0.003356 7 H 0.153791 -0.000441 8 H 0.157860 -0.000289 9 H 0.156855 -0.000035 10 Br -0.136663 0.111194 11 H 0.153791 -0.000441 12 H 0.156855 -0.000035 13 H 0.157860 -0.000289 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.036964 0.002591 2 C 0.033762 -0.050965 3 C 0.028974 0.934589 6 C 0.036964 0.002591 10 Br -0.136663 0.111194 Electronic spatial extent (au): = 711.2418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4391 Y= -0.1833 Z= 0.0000 Tot= 1.4507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0840 YY= -44.0153 ZZ= -43.8565 XY= 1.0270 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7654 YY= 0.3033 ZZ= 0.4621 XY= 1.0270 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.7036 YYY= -0.3395 ZZZ= 0.0000 XYY= 12.7020 XXY= -3.8719 XXZ= 0.0000 XZZ= 10.7545 YZZ= 1.1315 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.3307 YYYY= -213.0437 ZZZZ= -223.8443 XXXY= 3.2197 XXXZ= -0.0000 YYYX= -4.8770 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -120.2292 XXZZ= -115.8636 YYZZ= -72.8091 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -2.6893 N-N= 3.341922730264D+02 E-N=-7.165104207694D+03 KE= 2.711346169655D+03 Symmetry A' KE= 2.291151900539D+03 Symmetry A" KE= 4.201942691160D+02 Symmetry A' SP= 1.000000000000D+00 Symmetry A" SP=-1.946005680274D-15 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00419 4.71450 1.68225 1.57259 2 C(13) 0.00877 9.86345 3.51953 3.29009 3 C(13) 0.28409 319.37425 113.96067 106.53178 4 H(1) -0.00396 -17.70743 -6.31845 -5.90656 5 H(1) -0.00396 -17.70743 -6.31845 -5.90656 6 C(13) 0.00419 4.71450 1.68225 1.57259 7 H(1) 0.00012 0.54335 0.19388 0.18124 8 H(1) -0.00017 -0.75789 -0.27043 -0.25280 9 H(1) 0.00008 0.34042 0.12147 0.11355 10 Br(79) 0.08983 100.94997 36.02146 33.67329 11 H(1) 0.00012 0.54335 0.19388 0.18124 12 H(1) 0.00008 0.34042 0.12147 0.11355 13 H(1) -0.00017 -0.75789 -0.27043 -0.25280 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005304 0.007645 -0.002341 2 Atom -0.032191 0.036247 -0.004056 3 Atom 0.941598 -0.473027 -0.468572 4 Atom -0.004504 -0.024555 0.029059 5 Atom -0.004504 -0.024555 0.029059 6 Atom -0.005304 0.007645 -0.002341 7 Atom -0.003830 0.006535 -0.002705 8 Atom -0.003879 -0.000228 0.004108 9 Atom -0.002239 0.004461 -0.002222 10 Atom 0.732042 -0.046654 -0.685389 11 Atom -0.003830 0.006535 -0.002705 12 Atom -0.002239 0.004461 -0.002222 13 Atom -0.003879 -0.000228 0.004108 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004494 0.003900 -0.011582 2 Atom -0.005926 -0.000000 -0.000000 3 Atom 0.040636 -0.000000 -0.000000 4 Atom 0.014316 0.020949 0.051803 5 Atom 0.014316 -0.020949 -0.051803 6 Atom -0.004494 -0.003900 0.011582 7 Atom 0.004271 0.002852 0.008043 8 Atom -0.001902 -0.002147 0.007301 9 Atom -0.000953 -0.000269 0.002789 10 Atom -1.026867 0.000000 0.000000 11 Atom 0.004271 -0.002852 -0.008043 12 Atom -0.000953 0.000269 -0.002789 13 Atom -0.001902 0.002147 -0.007301 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0101 -1.361 -0.486 -0.454 -0.2213 0.4923 0.8418 1 C(13) Bbb -0.0067 -0.899 -0.321 -0.300 0.9406 0.3358 0.0509 Bcc 0.0168 2.259 0.806 0.754 -0.2576 0.8030 -0.5374 Baa -0.0327 -4.388 -1.566 -1.464 0.9963 0.0856 0.0000 2 C(13) Bbb -0.0041 -0.544 -0.194 -0.182 -0.0000 0.0000 1.0000 Bcc 0.0368 4.932 1.760 1.645 -0.0856 0.9963 -0.0000 Baa -0.4742 -63.632 -22.706 -21.225 -0.0287 0.9996 0.0000 3 C(13) Bbb -0.4686 -62.878 -22.436 -20.974 0.0000 -0.0000 1.0000 Bcc 0.9428 126.510 45.142 42.199 0.9996 0.0287 -0.0000 Baa -0.0561 -29.940 -10.683 -9.987 -0.0291 0.8572 -0.5142 4 H(1) Bbb -0.0132 -7.026 -2.507 -2.344 0.9453 -0.1436 -0.2928 Bcc 0.0693 36.966 13.190 12.331 0.3248 0.4946 0.8061 Baa -0.0561 -29.940 -10.683 -9.987 -0.0291 0.8572 0.5142 5 H(1) Bbb -0.0132 -7.026 -2.507 -2.344 0.9453 -0.1436 0.2928 Bcc 0.0693 36.966 13.190 12.331 -0.3248 -0.4946 0.8061 Baa -0.0101 -1.361 -0.486 -0.454 0.2213 -0.4923 0.8418 6 C(13) Bbb -0.0067 -0.899 -0.321 -0.300 0.9406 0.3358 -0.0509 Bcc 0.0168 2.259 0.806 0.754 -0.2576 0.8030 0.5374 Baa -0.0074 -3.954 -1.411 -1.319 -0.1499 -0.4591 0.8756 7 H(1) Bbb -0.0054 -2.861 -1.021 -0.954 0.9437 -0.3307 -0.0119 Bcc 0.0128 6.815 2.432 2.273 0.2951 0.8245 0.4828 Baa -0.0057 -3.052 -1.089 -1.018 0.1806 0.8080 -0.5608 8 H(1) Bbb -0.0044 -2.357 -0.841 -0.786 0.9630 -0.0295 0.2678 Bcc 0.0101 5.410 1.930 1.804 -0.1998 0.5884 0.7835 Baa -0.0032 -1.728 -0.617 -0.576 -0.0807 -0.3483 0.9339 9 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 0.9889 0.0896 0.1189 Bcc 0.0056 2.986 1.066 0.996 -0.1251 0.9331 0.3372 Baa -0.7555 -101.342 -36.161 -33.804 0.5681 0.8230 -0.0000 10 Br(79) Bbb -0.6854 -91.936 -32.805 -30.667 0.0000 0.0000 1.0000 Bcc 1.4409 193.278 68.966 64.471 0.8230 -0.5681 0.0000 Baa -0.0074 -3.954 -1.411 -1.319 0.1499 0.4591 0.8756 11 H(1) Bbb -0.0054 -2.861 -1.021 -0.954 0.9437 -0.3307 0.0119 Bcc 0.0128 6.815 2.432 2.273 0.2951 0.8245 -0.4828 Baa -0.0032 -1.728 -0.617 -0.576 0.0807 0.3483 0.9339 12 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 0.9889 0.0896 -0.1189 Bcc 0.0056 2.986 1.066 0.996 -0.1251 0.9331 -0.3372 Baa -0.0057 -3.052 -1.089 -1.018 0.1806 0.8080 0.5608 13 H(1) Bbb -0.0044 -2.357 -0.841 -0.786 0.9630 -0.0295 -0.2678 Bcc 0.0101 5.410 1.930 1.804 0.1998 -0.5884 0.7835 --------------------------------------------------------------------------------- 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 -0.003280016 0.005704250 -0.013134314 2 6 0.027758711 -0.038537542 -0.012684204 3 6 -0.028034958 0.047871114 0.018123719 4 1 0.001728745 -0.018379545 -0.003579119 5 1 0.005036031 -0.013033101 -0.012585031 6 6 -0.010843596 -0.006522771 0.007461706 7 1 -0.002054970 0.010862268 0.001683737 8 1 0.000070827 0.001779920 -0.012166715 9 1 0.011251759 0.002010277 0.004202606 10 35 -0.001822397 0.008267443 0.004238797 11 1 -0.004035275 0.007660976 0.007076210 12 1 0.010697260 0.001113893 0.005712535 13 1 -0.006472122 -0.008797183 0.005650072 ------------------------------------------------------------------- Cartesian Forces: Max 0.047871114 RMS 0.014232703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019289430 RMS 0.006660298 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00247 0.00247 0.00247 0.03392 0.04908 Eigenvalues --- 0.05275 0.05275 0.05440 0.05440 0.06696 Eigenvalues --- 0.07814 0.14853 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17878 0.19142 0.28585 0.28585 0.28585 Eigenvalues --- 0.32135 0.32135 0.32135 0.32135 0.32135 Eigenvalues --- 0.32135 0.32182 0.32182 RFO step: Lambda=-1.83913532D-02 EMin= 2.46600809D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04323336 RMS(Int)= 0.00793536 Iteration 2 RMS(Cart)= 0.00634043 RMS(Int)= 0.00585688 Iteration 3 RMS(Cart)= 0.00005978 RMS(Int)= 0.00585665 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00585665 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00585665 ClnCor: largest displacement from symmetrization is 6.08D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90878 -0.00530 0.00000 -0.01744 -0.01744 2.89135 R2 2.10512 -0.01060 0.00000 -0.03117 -0.03117 2.07395 R3 2.10597 -0.01205 0.00000 -0.03546 -0.03546 2.07051 R4 2.10597 -0.01220 0.00000 -0.03592 -0.03592 2.07006 R5 2.90878 -0.01929 0.00000 -0.06340 -0.06340 2.84538 R6 2.90878 -0.00530 0.00000 -0.01744 -0.01744 2.89135 R7 3.74101 0.00904 0.00000 0.05416 0.05416 3.79518 R8 2.10597 -0.01249 0.00000 -0.03677 -0.03677 2.06920 R9 2.10597 -0.01249 0.00000 -0.03677 -0.03677 2.06920 R10 2.10512 -0.01060 0.00000 -0.03117 -0.03117 2.07395 R11 2.10597 -0.01220 0.00000 -0.03592 -0.03592 2.07006 R12 2.10597 -0.01205 0.00000 -0.03546 -0.03546 2.07051 A1 1.93345 -0.00442 0.00000 -0.02417 -0.02425 1.90921 A2 1.95131 -0.00086 0.00000 -0.00485 -0.00489 1.94643 A3 1.95131 -0.00072 0.00000 -0.00465 -0.00470 1.94662 A4 1.86952 0.00298 0.00000 0.01784 0.01778 1.88731 A5 1.86952 0.00273 0.00000 0.01531 0.01523 1.88475 A6 1.88472 0.00070 0.00000 0.00284 0.00283 1.88755 A7 1.92274 0.00219 0.00000 0.02656 0.02530 1.94804 A8 1.92274 0.00093 0.00000 0.02612 0.02496 1.94770 A9 1.89836 -0.00059 0.00000 -0.01595 -0.01553 1.88283 A10 1.92274 0.00219 0.00000 0.02656 0.02530 1.94804 A11 1.89836 -0.00428 0.00000 -0.04949 -0.04912 1.84925 A12 1.89836 -0.00059 0.00000 -0.01595 -0.01553 1.88283 A13 1.95131 0.01156 0.00000 0.12499 0.10270 2.05402 A14 1.95131 0.01156 0.00000 0.12499 0.10270 2.05402 A15 1.88472 0.00027 0.00000 0.11090 0.08264 1.96736 A16 1.93345 -0.00442 0.00000 -0.02417 -0.02425 1.90921 A17 1.95131 -0.00072 0.00000 -0.00465 -0.00470 1.94662 A18 1.95131 -0.00086 0.00000 -0.00485 -0.00489 1.94643 A19 1.86952 0.00273 0.00000 0.01531 0.01523 1.88475 A20 1.86952 0.00298 0.00000 0.01784 0.01778 1.88731 A21 1.88472 0.00070 0.00000 0.00284 0.00283 1.88755 D1 1.06239 0.00295 0.00000 0.04009 0.04030 1.10268 D2 -1.06239 -0.00184 0.00000 -0.02790 -0.02810 -1.09049 D3 3.14159 -0.00132 0.00000 -0.01423 -0.01422 3.12738 D4 -3.13698 0.00318 0.00000 0.04316 0.04338 -3.09360 D5 1.02142 -0.00162 0.00000 -0.02482 -0.02502 0.99641 D6 -1.05778 -0.00110 0.00000 -0.01115 -0.01113 -1.06891 D7 -1.02142 0.00296 0.00000 0.04008 0.04027 -0.98115 D8 3.13698 -0.00184 0.00000 -0.02790 -0.02813 3.10886 D9 1.05778 -0.00132 0.00000 -0.01423 -0.01424 1.04354 D10 1.02142 -0.01041 0.00000 -0.19414 -0.19952 0.82191 D11 3.13698 0.00636 0.00000 0.12642 0.13131 -3.01489 D12 -3.13698 -0.00636 0.00000 -0.12642 -0.13131 3.01489 D13 -1.02142 0.01041 0.00000 0.19414 0.19952 -0.82191 D14 -1.05778 -0.00838 0.00000 -0.16028 -0.16541 -1.22319 D15 1.05778 0.00838 0.00000 0.16028 0.16541 1.22319 D16 1.06239 0.00184 0.00000 0.02790 0.02810 1.09049 D17 -3.13698 0.00184 0.00000 0.02790 0.02813 -3.10886 D18 -1.02142 0.00162 0.00000 0.02482 0.02502 -0.99641 D19 -1.06239 -0.00295 0.00000 -0.04009 -0.04030 -1.10268 D20 1.02142 -0.00296 0.00000 -0.04008 -0.04027 0.98115 D21 3.13698 -0.00318 0.00000 -0.04316 -0.04338 3.09360 D22 3.14159 0.00132 0.00000 0.01423 0.01422 -3.12738 D23 -1.05778 0.00132 0.00000 0.01423 0.01424 -1.04354 D24 1.05778 0.00110 0.00000 0.01115 0.01113 1.06891 Item Value Threshold Converged? Maximum Force 0.019289 0.000450 NO RMS Force 0.006660 0.000300 NO Maximum Displacement 0.126886 0.001800 NO RMS Displacement 0.042042 0.001200 NO Predicted change in Energy=-1.242889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000640 0.003683 -0.002032 2 6 0 -0.006036 -0.015449 1.527873 3 6 0 1.389040 0.065925 2.088502 4 1 0 2.060427 0.825146 1.674023 5 1 0 1.511409 -0.062377 3.169027 6 6 0 -0.762740 -1.228302 2.073207 7 1 0 -0.256509 -2.147840 1.752809 8 1 0 -0.794349 -1.223463 3.168167 9 1 0 -1.793203 -1.259295 1.702172 10 35 0 -0.953049 1.638225 2.161815 11 1 0 0.525141 -0.884251 -0.375665 12 1 0 -1.018369 -0.006725 -0.407742 13 1 0 0.512789 0.889611 -0.391238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530034 0.000000 3 C 2.511058 1.505710 0.000000 4 H 2.780640 2.235671 1.094975 0.000000 5 H 3.513726 2.235671 1.094975 1.823226 0.000000 6 C 2.530850 1.530034 2.511058 3.513726 2.780640 7 H 2.788187 2.158801 2.778718 3.770019 3.079020 8 H 3.490848 2.184330 2.755972 3.818247 2.581597 9 H 2.777176 2.184377 3.468736 4.381341 3.808509 10 Br 2.874204 2.008322 2.821858 3.159126 3.159126 11 H 1.097485 2.158801 2.778718 3.079020 3.770019 12 H 1.095665 2.184377 3.468736 3.808509 4.381341 13 H 1.095426 2.184330 2.755972 2.581597 3.818247 6 7 8 9 10 6 C 0.000000 7 H 1.097485 0.000000 8 H 1.095426 1.773973 0.000000 9 H 1.095665 1.775811 1.774299 0.000000 10 Br 2.874204 3.871271 3.037628 3.051680 0.000000 11 H 2.788187 2.595773 3.796691 3.135727 3.871271 12 H 2.777176 3.135727 3.783882 2.573137 3.051680 13 H 3.490848 3.796691 4.340858 3.783882 3.037628 11 12 13 11 H 0.000000 12 H 1.775811 0.000000 13 H 1.773973 1.774299 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318428 -0.735040 1.265425 2 6 0 -0.867418 -0.002720 -0.000000 3 6 0 -1.318428 1.433857 -0.000000 4 1 0 -1.155693 2.018193 0.911613 5 1 0 -1.155693 2.018193 -0.911613 6 6 0 -1.318428 -0.735040 -1.265425 7 1 0 -2.415028 -0.764832 -1.297886 8 1 0 -0.966851 -0.227773 -2.170429 9 1 0 -0.948485 -1.766145 -1.286569 10 35 0 1.140238 0.048994 0.000000 11 1 0 -2.415028 -0.764832 1.297886 12 1 0 -0.948485 -1.766145 1.286569 13 1 0 -0.966851 -0.227773 2.170429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6155393 2.0827131 2.0558424 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 334.9289491908 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 7.45D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/509981/Gau-12681.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999930 0.000000 0.000000 -0.011809 Ang= -1.35 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=27369738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -2728.89805025 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.001717623 0.003001155 -0.002173809 2 6 0.023293463 -0.019940833 -0.003283888 3 6 -0.012941562 0.018102022 0.005993841 4 1 -0.000851077 -0.006574328 -0.003481542 5 1 -0.000488647 -0.005988437 -0.004468456 6 6 -0.003359461 0.000347017 0.002297000 7 1 0.000411492 0.000670714 -0.000397445 8 1 0.000217639 0.000584571 -0.000870693 9 1 0.000827380 0.000883487 0.000134133 10 35 -0.005396950 0.009121759 0.003433269 11 1 -0.000056034 -0.000085072 0.000875653 12 1 0.000484563 0.000329301 0.001067642 13 1 -0.000423182 -0.000451357 0.000874294 ------------------------------------------------------------------- Cartesian Forces: Max 0.023293463 RMS 0.006714957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013660663 RMS 0.002823228 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.20D-02 DEPred=-1.24D-02 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 5.0454D-01 1.4603D+00 Trust test= 9.67D-01 RLast= 4.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00247 0.00247 0.02487 0.04074 Eigenvalues --- 0.05349 0.05350 0.05600 0.05601 0.06818 Eigenvalues --- 0.08231 0.13273 0.15852 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17106 Eigenvalues --- 0.18393 0.19712 0.24630 0.28585 0.28681 Eigenvalues --- 0.31798 0.32135 0.32135 0.32135 0.32135 Eigenvalues --- 0.32165 0.32182 0.33649 RFO step: Lambda=-3.83293862D-03 EMin= 2.46561676D-03 Quartic linear search produced a step of 0.75661. Iteration 1 RMS(Cart)= 0.03941830 RMS(Int)= 0.00983172 Iteration 2 RMS(Cart)= 0.00676944 RMS(Int)= 0.00881427 Iteration 3 RMS(Cart)= 0.00001729 RMS(Int)= 0.00881424 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00881424 ClnCor: largest displacement from symmetrization is 2.93D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89135 -0.00061 -0.01319 0.00785 -0.00534 2.88600 R2 2.07395 -0.00026 -0.02358 0.01931 -0.00427 2.06968 R3 2.07051 -0.00085 -0.02683 0.01895 -0.00788 2.06263 R4 2.07006 -0.00087 -0.02717 0.01911 -0.00806 2.06200 R5 2.84538 -0.01366 -0.04797 -0.04092 -0.08889 2.75649 R6 2.89135 -0.00061 -0.01319 0.00785 -0.00534 2.88600 R7 3.79518 0.01114 0.04098 0.09245 0.13343 3.92861 R8 2.06920 -0.00376 -0.02782 0.00403 -0.02379 2.04542 R9 2.06920 -0.00376 -0.02782 0.00403 -0.02379 2.04542 R10 2.07395 -0.00026 -0.02358 0.01931 -0.00427 2.06968 R11 2.07006 -0.00087 -0.02717 0.01911 -0.00806 2.06200 R12 2.07051 -0.00085 -0.02683 0.01895 -0.00788 2.06263 A1 1.90921 -0.00084 -0.01834 0.00831 -0.01012 1.89908 A2 1.94643 -0.00087 -0.00370 -0.00684 -0.01062 1.93581 A3 1.94662 -0.00051 -0.00355 -0.00261 -0.00623 1.94039 A4 1.88731 0.00092 0.01346 -0.00148 0.01188 1.89919 A5 1.88475 0.00080 0.01152 -0.00008 0.01137 1.89612 A6 1.88755 0.00062 0.00214 0.00283 0.00490 1.89245 A7 1.94804 0.00078 0.01914 0.01220 0.02871 1.97675 A8 1.94770 0.00085 0.01889 0.00847 0.02477 1.97247 A9 1.88283 -0.00092 -0.01175 -0.02029 -0.03117 1.85166 A10 1.94804 0.00078 0.01914 0.01220 0.02871 1.97675 A11 1.84925 -0.00080 -0.03716 0.00481 -0.03139 1.81785 A12 1.88283 -0.00092 -0.01175 -0.02029 -0.03117 1.85166 A13 2.05402 0.00059 0.07771 -0.00710 0.03331 2.08733 A14 2.05402 0.00059 0.07771 -0.00710 0.03331 2.08733 A15 1.96736 0.00280 0.06253 0.07231 0.09554 2.06290 A16 1.90921 -0.00084 -0.01834 0.00831 -0.01012 1.89908 A17 1.94662 -0.00051 -0.00355 -0.00261 -0.00623 1.94039 A18 1.94643 -0.00087 -0.00370 -0.00684 -0.01062 1.93581 A19 1.88475 0.00080 0.01152 -0.00008 0.01137 1.89612 A20 1.88731 0.00092 0.01346 -0.00148 0.01188 1.89919 A21 1.88755 0.00062 0.00214 0.00283 0.00490 1.89245 D1 1.10268 0.00121 0.03049 0.02835 0.05923 1.16192 D2 -1.09049 -0.00108 -0.02126 -0.00376 -0.02541 -1.11590 D3 3.12738 0.00013 -0.01076 0.02877 0.01799 -3.13782 D4 -3.09360 0.00126 0.03282 0.02763 0.06087 -3.03274 D5 0.99641 -0.00104 -0.01893 -0.00447 -0.02378 0.97263 D6 -1.06891 0.00017 -0.00842 0.02805 0.01962 -1.04929 D7 -0.98115 0.00109 0.03047 0.02467 0.05553 -0.92562 D8 3.10886 -0.00120 -0.02128 -0.00744 -0.02911 3.07975 D9 1.04354 0.00000 -0.01078 0.02509 0.01429 1.05783 D10 0.82191 -0.00459 -0.15096 -0.07113 -0.22620 0.59571 D11 -3.01489 0.00225 0.09935 0.04108 0.14351 -2.87139 D12 3.01489 -0.00225 -0.09935 -0.04108 -0.14351 2.87139 D13 -0.82191 0.00459 0.15096 0.07113 0.22620 -0.59571 D14 -1.22319 -0.00342 -0.12515 -0.05611 -0.18485 -1.40804 D15 1.22319 0.00342 0.12515 0.05611 0.18485 1.40804 D16 1.09049 0.00108 0.02126 0.00376 0.02541 1.11590 D17 -3.10886 0.00120 0.02128 0.00744 0.02911 -3.07975 D18 -0.99641 0.00104 0.01893 0.00447 0.02378 -0.97263 D19 -1.10268 -0.00121 -0.03049 -0.02835 -0.05923 -1.16192 D20 0.98115 -0.00109 -0.03047 -0.02467 -0.05553 0.92562 D21 3.09360 -0.00126 -0.03282 -0.02763 -0.06087 3.03274 D22 -3.12738 -0.00013 0.01076 -0.02877 -0.01799 3.13782 D23 -1.04354 -0.00000 0.01078 -0.02509 -0.01429 -1.05783 D24 1.06891 -0.00017 0.00842 -0.02805 -0.01962 1.04929 Item Value Threshold Converged? Maximum Force 0.013661 0.000450 NO RMS Force 0.002823 0.000300 NO Maximum Displacement 0.141842 0.001800 NO RMS Displacement 0.042595 0.001200 NO Predicted change in Energy=-3.311138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014409 0.009913 -0.002805 2 6 0 0.013196 -0.034268 1.523764 3 6 0 1.341331 0.124353 2.105668 4 1 0 2.064505 0.766758 1.619974 5 1 0 1.505174 -0.137437 3.143061 6 6 0 -0.752629 -1.230053 2.085879 7 1 0 -0.245180 -2.150611 1.778328 8 1 0 -0.787595 -1.198611 3.176027 9 1 0 -1.776522 -1.249461 1.708216 10 35 0 -1.020912 1.657599 2.148395 11 1 0 0.547830 -0.868658 -0.381080 12 1 0 -1.004611 -0.001617 -0.393737 13 1 0 0.514914 0.906979 -0.370773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527208 0.000000 3 C 2.493887 1.458669 0.000000 4 H 2.721970 2.204262 1.082388 0.000000 5 H 3.484331 2.204262 1.082388 1.857475 0.000000 6 C 2.547246 1.527208 2.493887 3.484331 2.721970 7 H 2.812060 2.147200 2.792781 3.724347 2.996516 8 H 3.494096 2.174151 2.725477 3.797163 2.526651 9 H 2.778677 2.171130 3.430209 4.338941 3.750321 10 Br 2.900762 2.078932 2.816533 3.254631 3.254631 11 H 1.095225 2.147200 2.792781 2.996516 3.724347 12 H 1.091496 2.171130 3.430209 3.750321 4.338941 13 H 1.091161 2.174151 2.725477 2.526651 3.797163 6 7 8 9 10 6 C 0.000000 7 H 1.095225 0.000000 8 H 1.091161 1.775973 0.000000 9 H 1.091496 1.778200 1.770602 0.000000 10 Br 2.900762 3.903994 3.044405 3.035737 0.000000 11 H 2.812060 2.633497 3.813821 3.148456 3.903994 12 H 2.778677 3.148456 3.771353 2.563428 3.035737 13 H 3.494096 3.813821 4.325486 3.771353 3.044405 11 12 13 11 H 0.000000 12 H 1.778200 0.000000 13 H 1.775973 1.770602 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320805 -0.743694 1.273623 2 6 0 -0.920326 -0.002165 0.000000 3 6 0 -1.320805 1.400451 -0.000000 4 1 0 -1.320926 1.956338 0.928738 5 1 0 -1.320926 1.956338 -0.928738 6 6 0 -1.320805 -0.743694 -1.273623 7 1 0 -2.413357 -0.806839 -1.316749 8 1 0 -0.966382 -0.219782 -2.162743 9 1 0 -0.909165 -1.754561 -1.281714 10 35 0 1.157603 0.062409 -0.000000 11 1 0 -2.413357 -0.806839 1.316749 12 1 0 -0.909165 -1.754561 1.281714 13 1 0 -0.966382 -0.219782 2.162743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6480279 2.0500057 2.0086363 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 332.8484732796 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 7.45D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/509981/Gau-12681.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999972 0.000000 0.000000 -0.007491 Ang= -0.86 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=27369738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -2728.90278060 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7570 S= 0.5035 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7570, 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 -0.002378234 0.001425784 0.002476788 2 6 0.007301909 -0.009907622 -0.003200236 3 6 -0.003230190 0.003366729 0.000812451 4 1 0.002660569 0.000466950 -0.000759045 5 1 0.001666337 -0.001140292 0.001948301 6 6 -0.001141818 0.003424532 -0.000890038 7 1 0.000156331 -0.001528391 -0.000304785 8 1 0.000086603 -0.000263934 0.001555133 9 1 -0.001398299 -0.000598894 -0.000356518 10 35 -0.003919798 0.004960835 0.001505559 11 1 0.000425542 -0.001093194 -0.001037860 12 1 -0.001145198 -0.000189740 -0.001045724 13 1 0.000916245 0.001077237 -0.000704027 ------------------------------------------------------------------- Cartesian Forces: Max 0.009907622 RMS 0.002701201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006439405 RMS 0.001283093 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.73D-03 DEPred=-3.31D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 8.4853D-01 1.5965D+00 Trust test= 1.43D+00 RLast= 5.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00247 0.00247 0.01334 0.02930 Eigenvalues --- 0.05450 0.05454 0.05690 0.05691 0.07155 Eigenvalues --- 0.08515 0.11870 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.17131 Eigenvalues --- 0.19078 0.20362 0.26439 0.28585 0.28734 Eigenvalues --- 0.31993 0.32135 0.32135 0.32135 0.32136 Eigenvalues --- 0.32170 0.32182 0.33731 RFO step: Lambda=-1.02513957D-03 EMin= 2.46205517D-03 Quartic linear search produced a step of 0.32194. Iteration 1 RMS(Cart)= 0.02425164 RMS(Int)= 0.00271649 Iteration 2 RMS(Cart)= 0.00101427 RMS(Int)= 0.00256948 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00256948 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88600 0.00034 -0.00172 0.00266 0.00094 2.88695 R2 2.06968 0.00144 -0.00138 0.00729 0.00592 2.07559 R3 2.06263 0.00145 -0.00254 0.00782 0.00528 2.06791 R4 2.06200 0.00154 -0.00259 0.00826 0.00566 2.06766 R5 2.75649 0.00209 -0.02862 0.02101 -0.00761 2.74888 R6 2.88600 0.00034 -0.00172 0.00266 0.00094 2.88695 R7 3.92861 0.00644 0.04296 0.04168 0.08464 4.01325 R8 2.04542 0.00240 -0.00766 0.01348 0.00582 2.05124 R9 2.04542 0.00240 -0.00766 0.01348 0.00582 2.05124 R10 2.06968 0.00144 -0.00138 0.00729 0.00592 2.07559 R11 2.06200 0.00154 -0.00259 0.00826 0.00566 2.06766 R12 2.06263 0.00145 -0.00254 0.00782 0.00528 2.06791 A1 1.89908 0.00061 -0.00326 0.00606 0.00279 1.90187 A2 1.93581 0.00067 -0.00342 0.00717 0.00373 1.93954 A3 1.94039 0.00005 -0.00201 0.00154 -0.00048 1.93991 A4 1.89919 -0.00070 0.00383 -0.00814 -0.00433 1.89486 A5 1.89612 -0.00041 0.00366 -0.00574 -0.00208 1.89404 A6 1.89245 -0.00027 0.00158 -0.00143 0.00012 1.89257 A7 1.97675 0.00090 0.00924 0.01640 0.02438 2.00113 A8 1.97247 -0.00057 0.00797 -0.00069 0.00558 1.97806 A9 1.85166 -0.00067 -0.01004 -0.01826 -0.02809 1.82357 A10 1.97675 0.00090 0.00924 0.01640 0.02438 2.00113 A11 1.81785 -0.00012 -0.01011 -0.00147 -0.01082 1.80703 A12 1.85166 -0.00067 -0.01004 -0.01826 -0.02809 1.82357 A13 2.08733 0.00095 0.01073 0.01210 0.01180 2.09913 A14 2.08733 0.00095 0.01073 0.01210 0.01180 2.09913 A15 2.06290 -0.00144 0.03076 -0.00673 0.01289 2.07579 A16 1.89908 0.00061 -0.00326 0.00606 0.00279 1.90187 A17 1.94039 0.00005 -0.00201 0.00154 -0.00048 1.93991 A18 1.93581 0.00067 -0.00342 0.00717 0.00373 1.93954 A19 1.89612 -0.00041 0.00366 -0.00574 -0.00208 1.89404 A20 1.89919 -0.00070 0.00383 -0.00814 -0.00433 1.89486 A21 1.89245 -0.00027 0.00158 -0.00143 0.00012 1.89257 D1 1.16192 0.00062 0.01907 0.03905 0.05829 1.22020 D2 -1.11590 -0.00098 -0.00818 0.00107 -0.00718 -1.12308 D3 -3.13782 0.00053 0.00579 0.03466 0.04034 -3.09748 D4 -3.03274 0.00056 0.01960 0.03723 0.05700 -2.97574 D5 0.97263 -0.00104 -0.00765 -0.00074 -0.00847 0.96416 D6 -1.04929 0.00047 0.00632 0.03284 0.03905 -1.01024 D7 -0.92562 0.00070 0.01788 0.04131 0.05937 -0.86625 D8 3.07975 -0.00090 -0.00937 0.00334 -0.00610 3.07365 D9 1.05783 0.00061 0.00460 0.03692 0.04142 1.09925 D10 0.59571 -0.00111 -0.07282 -0.04435 -0.11805 0.47766 D11 -2.87139 0.00024 0.04620 0.01484 0.06109 -2.81030 D12 2.87139 -0.00024 -0.04620 -0.01484 -0.06109 2.81030 D13 -0.59571 0.00111 0.07282 0.04435 0.11805 -0.47766 D14 -1.40804 -0.00068 -0.05951 -0.02960 -0.08957 -1.49761 D15 1.40804 0.00068 0.05951 0.02960 0.08957 1.49761 D16 1.11590 0.00098 0.00818 -0.00107 0.00718 1.12308 D17 -3.07975 0.00090 0.00937 -0.00334 0.00610 -3.07365 D18 -0.97263 0.00104 0.00765 0.00074 0.00847 -0.96416 D19 -1.16192 -0.00062 -0.01907 -0.03905 -0.05829 -1.22020 D20 0.92562 -0.00070 -0.01788 -0.04131 -0.05937 0.86625 D21 3.03274 -0.00056 -0.01960 -0.03723 -0.05700 2.97574 D22 3.13782 -0.00053 -0.00579 -0.03466 -0.04034 3.09748 D23 -1.05783 -0.00061 -0.00460 -0.03692 -0.04142 -1.09925 D24 1.04929 -0.00047 -0.00632 -0.03284 -0.03905 1.01024 Item Value Threshold Converged? Maximum Force 0.006439 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.106394 0.001800 NO RMS Displacement 0.024083 0.001200 NO Predicted change in Energy=-7.158751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017975 0.010597 -0.004463 2 6 0 0.030897 -0.048082 1.522063 3 6 0 1.337338 0.161699 2.126372 4 1 0 2.088341 0.754787 1.614040 5 1 0 1.525266 -0.155460 3.147322 6 6 0 -0.750728 -1.232063 2.088757 7 1 0 -0.261620 -2.164812 1.777087 8 1 0 -0.775975 -1.201404 3.182193 9 1 0 -1.780586 -1.238178 1.718848 10 35 0 -1.077214 1.659078 2.128598 11 1 0 0.537922 -0.872300 -0.400107 12 1 0 -1.005995 0.013998 -0.390402 13 1 0 0.528291 0.907027 -0.369390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527708 0.000000 3 C 2.510778 1.454642 0.000000 4 H 2.731260 2.210460 1.085470 0.000000 5 H 3.497605 2.210460 1.085470 1.869908 0.000000 6 C 2.552778 1.527708 2.510778 3.497605 2.731260 7 H 2.825684 2.152010 2.844524 3.751394 3.017946 8 H 3.500583 2.176518 2.727435 3.806586 2.528029 9 H 2.786406 2.176355 3.441973 4.353331 3.760515 10 Br 2.909790 2.123720 2.841163 3.332154 3.332154 11 H 1.098356 2.152010 2.844524 3.017946 3.751394 12 H 1.094293 2.176355 3.441973 3.760515 4.353331 13 H 1.094158 2.176518 2.727435 2.528029 3.806586 6 7 8 9 10 6 C 0.000000 7 H 1.098356 0.000000 8 H 1.094158 1.779618 0.000000 9 H 1.094293 1.780253 1.775380 0.000000 10 Br 2.909790 3.925670 3.063196 3.009439 0.000000 11 H 2.825684 2.655189 3.829819 3.162169 3.925670 12 H 2.786406 3.162169 3.780681 2.572327 3.009439 13 H 3.500583 3.829819 4.331321 3.780681 3.063196 11 12 13 11 H 0.000000 12 H 1.780253 0.000000 13 H 1.779618 1.775380 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322862 -0.740844 1.276389 2 6 0 -0.955256 0.013866 -0.000000 3 6 0 -1.322862 1.421293 -0.000000 4 1 0 -1.394822 1.968035 0.934954 5 1 0 -1.394822 1.968035 -0.934954 6 6 0 -1.322862 -0.740844 -1.276389 7 1 0 -2.415073 -0.844956 -1.327594 8 1 0 -0.983077 -0.201471 -2.165660 9 1 0 -0.876752 -1.740027 -1.286164 10 35 0 1.168071 0.054743 0.000000 11 1 0 -2.415073 -0.844956 1.327594 12 1 0 -0.876752 -1.740027 1.286164 13 1 0 -0.983077 -0.201471 2.165660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003379 2.0185200 1.9825071 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 330.5732226533 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 7.45D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/509981/Gau-12681.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000547 Ang= 0.06 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=27369738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -2728.90358777 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 -0.000350613 0.000974372 0.001316612 2 6 0.003614036 -0.004818224 -0.001533183 3 6 -0.003348333 -0.001549941 -0.002149762 4 1 -0.000024691 0.000354432 0.001155360 5 1 0.000446431 0.001116031 -0.000127528 6 6 0.000077501 0.001666445 0.000150838 7 1 -0.000195966 0.000016421 0.000179981 8 1 -0.000034222 -0.000265258 -0.000494544 9 1 0.000810266 -0.000039603 0.000150340 10 35 -0.001472752 0.002998226 0.001239079 11 1 -0.000076361 0.000209770 -0.000145709 12 1 0.000749176 -0.000138360 0.000316692 13 1 -0.000194472 -0.000524312 -0.000058176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004818224 RMS 0.001434247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003532540 RMS 0.000764837 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -8.07D-04 DEPred=-7.16D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.4270D+00 9.1345D-01 Trust test= 1.13D+00 RLast= 3.04D-01 DXMaxT set to 9.13D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00247 0.00248 0.01382 0.01897 Eigenvalues --- 0.05428 0.05429 0.05670 0.05672 0.07676 Eigenvalues --- 0.08552 0.10275 0.15734 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16101 0.17093 Eigenvalues --- 0.19553 0.20860 0.28585 0.28641 0.29649 Eigenvalues --- 0.32108 0.32135 0.32135 0.32135 0.32151 Eigenvalues --- 0.32182 0.32429 0.34343 RFO step: Lambda=-4.92007027D-04 EMin= 2.46600809D-03 Quartic linear search produced a step of 0.11256. Iteration 1 RMS(Cart)= 0.01352349 RMS(Int)= 0.00031559 Iteration 2 RMS(Cart)= 0.00038320 RMS(Int)= 0.00021109 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021109 ClnCor: largest displacement from symmetrization is 5.94D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88695 -0.00141 0.00011 -0.00786 -0.00775 2.87920 R2 2.07559 -0.00015 0.00067 -0.00387 -0.00320 2.07239 R3 2.06791 -0.00081 0.00059 -0.00696 -0.00637 2.06154 R4 2.06766 -0.00050 0.00064 -0.00589 -0.00525 2.06241 R5 2.74888 -0.00311 -0.00086 -0.02446 -0.02532 2.72356 R6 2.88695 -0.00141 0.00011 -0.00786 -0.00775 2.87920 R7 4.01325 0.00353 0.00953 0.05769 0.06722 4.08047 R8 2.05124 -0.00037 0.00066 -0.00567 -0.00502 2.04622 R9 2.05124 -0.00037 0.00066 -0.00567 -0.00502 2.04622 R10 2.07559 -0.00015 0.00067 -0.00387 -0.00320 2.07239 R11 2.06766 -0.00050 0.00064 -0.00589 -0.00525 2.06241 R12 2.06791 -0.00081 0.00059 -0.00696 -0.00637 2.06154 A1 1.90187 0.00024 0.00031 -0.00185 -0.00153 1.90034 A2 1.93954 -0.00016 0.00042 -0.00102 -0.00060 1.93894 A3 1.93991 0.00033 -0.00005 0.00162 0.00156 1.94147 A4 1.89486 -0.00012 -0.00049 0.00032 -0.00017 1.89469 A5 1.89404 -0.00028 -0.00023 0.00023 -0.00001 1.89403 A6 1.89257 -0.00004 0.00001 0.00073 0.00074 1.89331 A7 2.00113 0.00001 0.00274 0.01258 0.01471 2.01584 A8 1.97806 0.00032 0.00063 0.01081 0.01074 1.98879 A9 1.82357 0.00002 -0.00316 -0.01259 -0.01559 1.80798 A10 2.00113 0.00001 0.00274 0.01258 0.01471 2.01584 A11 1.80703 -0.00047 -0.00122 -0.02084 -0.02180 1.78523 A12 1.82357 0.00002 -0.00316 -0.01259 -0.01559 1.80798 A13 2.09913 0.00052 0.00133 0.00307 0.00382 2.10295 A14 2.09913 0.00052 0.00133 0.00307 0.00382 2.10295 A15 2.07579 -0.00114 0.00145 -0.01129 -0.01043 2.06536 A16 1.90187 0.00024 0.00031 -0.00185 -0.00153 1.90034 A17 1.93991 0.00033 -0.00005 0.00162 0.00156 1.94147 A18 1.93954 -0.00016 0.00042 -0.00102 -0.00060 1.93894 A19 1.89404 -0.00028 -0.00023 0.00023 -0.00001 1.89403 A20 1.89486 -0.00012 -0.00049 0.00032 -0.00017 1.89469 A21 1.89257 -0.00004 0.00001 0.00073 0.00074 1.89331 D1 1.22020 0.00032 0.00656 0.02565 0.03228 1.25248 D2 -1.12308 -0.00004 -0.00081 -0.01816 -0.01903 -1.14211 D3 -3.09748 -0.00022 0.00454 -0.00098 0.00354 -3.09394 D4 -2.97574 0.00024 0.00642 0.02423 0.03072 -2.94502 D5 0.96416 -0.00013 -0.00095 -0.01958 -0.02059 0.94357 D6 -1.01024 -0.00031 0.00440 -0.00240 0.00197 -1.00826 D7 -0.86625 0.00030 0.00668 0.02556 0.03231 -0.83394 D8 3.07365 -0.00006 -0.00069 -0.01826 -0.01900 3.05465 D9 1.09925 -0.00024 0.00466 -0.00108 0.00357 1.10282 D10 0.47766 0.00018 -0.01329 -0.00082 -0.01428 0.46338 D11 -2.81030 -0.00070 0.00688 -0.04277 -0.03602 -2.84631 D12 2.81030 0.00070 -0.00688 0.04277 0.03602 2.84631 D13 -0.47766 -0.00018 0.01329 0.00082 0.01428 -0.46338 D14 -1.49761 0.00044 -0.01008 0.02098 0.01087 -1.48675 D15 1.49761 -0.00044 0.01008 -0.02098 -0.01087 1.48675 D16 1.12308 0.00004 0.00081 0.01816 0.01903 1.14211 D17 -3.07365 0.00006 0.00069 0.01826 0.01900 -3.05465 D18 -0.96416 0.00013 0.00095 0.01958 0.02059 -0.94357 D19 -1.22020 -0.00032 -0.00656 -0.02565 -0.03228 -1.25248 D20 0.86625 -0.00030 -0.00668 -0.02556 -0.03231 0.83394 D21 2.97574 -0.00024 -0.00642 -0.02423 -0.03072 2.94502 D22 3.09748 0.00022 -0.00454 0.00098 -0.00354 3.09394 D23 -1.09925 0.00024 -0.00466 0.00108 -0.00357 -1.10282 D24 1.01024 0.00031 -0.00440 0.00240 -0.00197 1.00826 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.045858 0.001800 NO RMS Displacement 0.013506 0.001200 NO Predicted change in Energy=-2.526615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020746 0.006881 -0.006931 2 6 0 0.049122 -0.072348 1.514350 3 6 0 1.334467 0.159189 2.123828 4 1 0 2.077984 0.767319 1.623979 5 1 0 1.518022 -0.137896 3.148784 6 6 0 -0.748589 -1.236801 2.088010 7 1 0 -0.275679 -2.176998 1.779710 8 1 0 -0.771119 -1.201388 3.178582 9 1 0 -1.775696 -1.227936 1.720474 10 35 0 -1.072912 1.665382 2.133920 11 1 0 0.531281 -0.872495 -0.417682 12 1 0 -1.004193 0.019251 -0.380372 13 1 0 0.530478 0.902729 -0.365734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523607 0.000000 3 C 2.507826 1.441244 0.000000 4 H 2.733196 2.198485 1.082815 0.000000 5 H 3.495902 2.198485 1.082815 1.859571 0.000000 6 C 2.554878 1.523607 2.507826 3.495902 2.733196 7 H 2.837125 2.146034 2.858103 3.772662 3.041325 8 H 3.497779 2.171910 2.719773 3.796048 2.524295 9 H 2.781350 2.169754 3.429275 4.340645 3.751911 10 Br 2.920609 2.159291 2.839753 3.315826 3.315826 11 H 1.096660 2.146034 2.858103 3.041325 3.772662 12 H 1.090922 2.169754 3.429275 3.751911 4.340645 13 H 1.091379 2.171910 2.719773 2.524295 3.796048 6 7 8 9 10 6 C 0.000000 7 H 1.096660 0.000000 8 H 1.091379 1.775984 0.000000 9 H 1.090922 1.776030 1.770865 0.000000 10 Br 2.920609 3.940169 3.066067 3.006016 0.000000 11 H 2.837125 2.679822 3.838950 3.165469 3.940169 12 H 2.781350 3.165469 3.769673 2.562078 3.006016 13 H 3.497779 3.838950 4.322457 3.769673 3.066067 11 12 13 11 H 0.000000 12 H 1.776030 0.000000 13 H 1.775984 1.770865 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325558 -0.747631 1.277439 2 6 0 -0.985473 0.009912 -0.000000 3 6 0 -1.325558 1.410457 0.000000 4 1 0 -1.379078 1.962836 0.929785 5 1 0 -1.379078 1.962836 -0.929785 6 6 0 -1.325558 -0.747631 -1.277439 7 1 0 -2.413858 -0.867479 -1.339911 8 1 0 -0.985230 -0.205227 -2.161229 9 1 0 -0.866508 -1.737263 -1.281039 10 35 0 1.173207 0.061246 0.000000 11 1 0 -2.413858 -0.867479 1.339911 12 1 0 -0.866508 -1.737263 1.281039 13 1 0 -0.985230 -0.205227 2.161229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6058699 2.0046463 1.9674062 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 329.7677530010 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 7.45D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/509981/Gau-12681.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 -0.000000 -0.002078 Ang= -0.24 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=27369738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -2728.90390392 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 0.000369979 -0.000086308 0.001821713 2 6 -0.000191489 -0.002277411 -0.001422328 3 6 -0.001047193 -0.001035399 -0.000999240 4 1 0.001166802 0.001203395 -0.000339381 5 1 0.000434808 0.000020079 0.001653876 6 6 0.001227802 0.001300419 -0.000514183 7 1 0.000281223 -0.001199093 -0.000165665 8 1 0.000010215 -0.000186524 0.001212367 9 1 -0.001152771 -0.000169348 -0.000527982 10 35 -0.001106269 0.002581606 0.001126334 11 1 0.000499946 -0.000845512 -0.000761261 12 1 -0.001154800 -0.000172628 -0.000522456 13 1 0.000661748 0.000866723 -0.000561792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581606 RMS 0.001034245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002975646 RMS 0.000674526 Search for a local minimum. Step number 5 out of a maximum of 67 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 3 4 5 DE= -3.16D-04 DEPred=-2.53D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.5362D+00 4.1129D-01 Trust test= 1.25D+00 RLast= 1.37D-01 DXMaxT set to 9.13D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00247 0.00247 0.00249 0.01152 0.01638 Eigenvalues --- 0.05414 0.05422 0.05679 0.05680 0.07835 Eigenvalues --- 0.08143 0.08714 0.15501 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16108 0.17093 Eigenvalues --- 0.19993 0.21244 0.28567 0.28585 0.29987 Eigenvalues --- 0.32089 0.32135 0.32135 0.32135 0.32149 Eigenvalues --- 0.32182 0.32755 0.39975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.73813518D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75543 -0.75543 Iteration 1 RMS(Cart)= 0.01073610 RMS(Int)= 0.00020547 Iteration 2 RMS(Cart)= 0.00016477 RMS(Int)= 0.00016870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016870 ClnCor: largest displacement from symmetrization is 1.04D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87920 0.00000 -0.00585 0.00131 -0.00454 2.87466 R2 2.07239 0.00120 -0.00242 0.00596 0.00354 2.07593 R3 2.06154 0.00126 -0.00481 0.00676 0.00195 2.06349 R4 2.06241 0.00121 -0.00397 0.00629 0.00233 2.06474 R5 2.72356 0.00066 -0.01913 0.00632 -0.01281 2.71075 R6 2.87920 0.00000 -0.00585 0.00131 -0.00454 2.87466 R7 4.08047 0.00298 0.05078 0.02679 0.07757 4.15804 R8 2.04622 0.00163 -0.00379 0.00826 0.00447 2.05069 R9 2.04622 0.00163 -0.00379 0.00826 0.00447 2.05069 R10 2.07239 0.00120 -0.00242 0.00596 0.00354 2.07593 R11 2.06241 0.00121 -0.00397 0.00629 0.00233 2.06474 R12 2.06154 0.00126 -0.00481 0.00676 0.00195 2.06349 A1 1.90034 0.00040 -0.00116 0.00309 0.00193 1.90227 A2 1.93894 0.00002 -0.00046 0.00080 0.00034 1.93927 A3 1.94147 0.00017 0.00118 0.00142 0.00260 1.94407 A4 1.89469 -0.00027 -0.00013 -0.00317 -0.00330 1.89139 A5 1.89403 -0.00031 -0.00000 -0.00284 -0.00285 1.89119 A6 1.89331 -0.00004 0.00056 0.00046 0.00102 1.89433 A7 2.01584 0.00001 0.01111 -0.00090 0.00955 2.02539 A8 1.98879 -0.00008 0.00811 -0.00023 0.00718 1.99598 A9 1.80798 0.00027 -0.01178 0.00432 -0.00726 1.80072 A10 2.01584 0.00001 0.01111 -0.00090 0.00955 2.02539 A11 1.78523 -0.00046 -0.01647 -0.00579 -0.02202 1.76321 A12 1.80798 0.00027 -0.01178 0.00432 -0.00726 1.80072 A13 2.10295 0.00019 0.00288 0.00256 0.00540 2.10835 A14 2.10295 0.00019 0.00288 0.00256 0.00540 2.10835 A15 2.06536 -0.00044 -0.00788 -0.00236 -0.01029 2.05506 A16 1.90034 0.00040 -0.00116 0.00309 0.00193 1.90227 A17 1.94147 0.00017 0.00118 0.00142 0.00260 1.94407 A18 1.93894 0.00002 -0.00046 0.00080 0.00034 1.93927 A19 1.89403 -0.00031 -0.00000 -0.00284 -0.00285 1.89119 A20 1.89469 -0.00027 -0.00013 -0.00317 -0.00330 1.89139 A21 1.89331 -0.00004 0.00056 0.00046 0.00102 1.89433 D1 1.25248 0.00012 0.02439 -0.00162 0.02284 1.27533 D2 -1.14211 0.00017 -0.01437 0.00116 -0.01328 -1.15539 D3 -3.09394 -0.00027 0.00267 -0.00632 -0.00365 -3.09759 D4 -2.94502 0.00005 0.02321 -0.00307 0.02021 -2.92482 D5 0.94357 0.00011 -0.01556 -0.00030 -0.01592 0.92765 D6 -1.00826 -0.00033 0.00149 -0.00777 -0.00629 -1.01455 D7 -0.83394 0.00013 0.02441 -0.00096 0.02352 -0.81042 D8 3.05465 0.00019 -0.01435 0.00181 -0.01260 3.04204 D9 1.10282 -0.00025 0.00270 -0.00566 -0.00297 1.09985 D10 0.46338 0.00027 -0.01079 -0.00822 -0.01914 0.44424 D11 -2.84631 -0.00017 -0.02721 0.01076 -0.01658 -2.86289 D12 2.84631 0.00017 0.02721 -0.01076 0.01658 2.86289 D13 -0.46338 -0.00027 0.01079 0.00822 0.01914 -0.44424 D14 -1.48675 0.00022 0.00821 -0.00949 -0.00128 -1.48803 D15 1.48675 -0.00022 -0.00821 0.00949 0.00128 1.48803 D16 1.14211 -0.00017 0.01437 -0.00116 0.01328 1.15539 D17 -3.05465 -0.00019 0.01435 -0.00181 0.01260 -3.04204 D18 -0.94357 -0.00011 0.01556 0.00030 0.01592 -0.92765 D19 -1.25248 -0.00012 -0.02439 0.00162 -0.02284 -1.27533 D20 0.83394 -0.00013 -0.02441 0.00096 -0.02352 0.81042 D21 2.94502 -0.00005 -0.02321 0.00307 -0.02021 2.92482 D22 3.09394 0.00027 -0.00267 0.00632 0.00365 3.09759 D23 -1.10282 0.00025 -0.00270 0.00566 0.00297 -1.09985 D24 1.00826 0.00033 -0.00149 0.00777 0.00629 1.01455 Item Value Threshold Converged? Maximum Force 0.002976 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.040059 0.001800 NO RMS Displacement 0.010753 0.001200 NO Predicted change in Energy=-1.380018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022536 0.003423 -0.009488 2 6 0 0.059694 -0.088809 1.508460 3 6 0 1.331188 0.161058 2.123733 4 1 0 2.076337 0.776007 1.629560 5 1 0 1.516882 -0.128387 3.152983 6 6 0 -0.747373 -1.241186 2.087015 7 1 0 -0.284402 -2.189916 1.783131 8 1 0 -0.769768 -1.203362 3.178741 9 1 0 -1.774962 -1.225996 1.717970 10 35 0 -1.072681 1.686581 2.146589 11 1 0 0.529616 -0.874002 -0.433482 12 1 0 -1.005396 0.018057 -0.377597 13 1 0 0.532241 0.901421 -0.366697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521202 0.000000 3 C 2.507599 1.434465 0.000000 4 H 2.738880 2.197594 1.085181 0.000000 5 H 3.500239 2.197594 1.085181 1.857885 0.000000 6 C 2.556783 1.521202 2.507599 3.500239 2.738880 7 H 2.849286 2.146741 2.872841 3.793860 3.061212 8 H 3.499840 2.172573 2.718216 3.797127 2.526856 9 H 2.779673 2.168652 3.425890 4.341467 3.755029 10 Br 2.946386 2.200338 2.847161 3.318550 3.318550 11 H 1.098533 2.146741 2.872841 3.061212 3.793860 12 H 1.091954 2.168652 3.425890 3.755029 4.341467 13 H 1.092611 2.172573 2.718216 2.526856 3.797127 6 7 8 9 10 6 C 0.000000 7 H 1.098533 0.000000 8 H 1.092611 1.776681 0.000000 9 H 1.091954 1.776276 1.773352 0.000000 10 Br 2.946386 3.972494 3.083644 3.026552 0.000000 11 H 2.849286 2.703263 3.852926 3.172338 3.972494 12 H 2.779673 3.172338 3.767615 2.555641 3.026552 13 H 3.499840 3.852926 4.323826 3.767615 3.083644 11 12 13 11 H 0.000000 12 H 1.776276 0.000000 13 H 1.776681 1.773352 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335622 -0.760313 1.278391 2 6 0 -1.014229 -0.001052 -0.000000 3 6 0 -1.335622 1.396946 -0.000000 4 1 0 -1.385010 1.955733 0.928943 5 1 0 -1.385010 1.955733 -0.928943 6 6 0 -1.335622 -0.760313 -1.278391 7 1 0 -2.423688 -0.892688 -1.351632 8 1 0 -0.995060 -0.215148 -2.161913 9 1 0 -0.868187 -1.747161 -1.277820 10 35 0 1.184870 0.072769 0.000000 11 1 0 -2.423688 -0.892688 1.351632 12 1 0 -0.868187 -1.747161 1.277820 13 1 0 -0.995060 -0.215148 2.161913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022966 1.9719779 1.9349579 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 327.8329693220 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 7.45D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/509981/Gau-12681.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.000000 0.000000 -0.003555 Ang= -0.41 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=27369738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -2728.90407717 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7615 S= 0.5057 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7615, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224005 0.000075577 0.000345942 2 6 0.000531836 -0.001055791 -0.000431472 3 6 0.000657736 -0.000250734 0.000092693 4 1 -0.000292078 0.000303567 -0.000201151 5 1 -0.000427440 0.000084746 0.000167445 6 6 0.000332061 0.000250257 0.000051699 7 1 0.000070870 -0.000096622 -0.000128070 8 1 -0.000001324 -0.000006533 0.000290591 9 1 -0.000517360 -0.000061016 -0.000127897 10 35 -0.000276930 0.000683991 0.000304359 11 1 0.000023099 -0.000173846 0.000002012 12 1 -0.000468807 0.000017472 -0.000260109 13 1 0.000144334 0.000228933 -0.000106043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055791 RMS 0.000332740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782647 RMS 0.000199679 Search for a local minimum. Step number 6 out of a maximum of 67 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 3 4 5 6 DE= -1.73D-04 DEPred=-1.38D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.5362D+00 3.4085D-01 Trust test= 1.26D+00 RLast= 1.14D-01 DXMaxT set to 9.13D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00247 0.00247 0.00804 0.01551 Eigenvalues --- 0.05377 0.05399 0.05667 0.05667 0.07202 Eigenvalues --- 0.08221 0.08859 0.15854 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.16181 0.17450 Eigenvalues --- 0.20304 0.21521 0.28562 0.28585 0.29995 Eigenvalues --- 0.32135 0.32135 0.32135 0.32143 0.32182 Eigenvalues --- 0.32296 0.32919 0.40585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.60364360D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68139 0.93371 -0.61511 Iteration 1 RMS(Cart)= 0.00658044 RMS(Int)= 0.00019214 Iteration 2 RMS(Cart)= 0.00004798 RMS(Int)= 0.00018932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018932 ClnCor: largest displacement from symmetrization is 1.58D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87466 0.00003 -0.00332 0.00184 -0.00148 2.87317 R2 2.07593 0.00015 -0.00310 0.00307 -0.00003 2.07590 R3 2.06349 0.00053 -0.00454 0.00492 0.00038 2.06387 R4 2.06474 0.00029 -0.00397 0.00387 -0.00010 2.06464 R5 2.71075 -0.00001 -0.01149 0.00649 -0.00501 2.70574 R6 2.87466 0.00003 -0.00332 0.00184 -0.00148 2.87317 R7 4.15804 0.00078 0.01663 0.00628 0.02292 4.18095 R8 2.05069 0.00006 -0.00451 0.00422 -0.00029 2.05040 R9 2.05069 0.00006 -0.00451 0.00422 -0.00029 2.05040 R10 2.07593 0.00015 -0.00310 0.00307 -0.00003 2.07590 R11 2.06474 0.00029 -0.00397 0.00387 -0.00010 2.06464 R12 2.06349 0.00053 -0.00454 0.00492 0.00038 2.06387 A1 1.90227 -0.00012 -0.00156 0.00040 -0.00116 1.90111 A2 1.93927 0.00014 -0.00048 0.00126 0.00078 1.94005 A3 1.94407 0.00002 0.00013 0.00037 0.00050 1.94457 A4 1.89139 -0.00003 0.00094 -0.00139 -0.00044 1.89094 A5 1.89119 0.00005 0.00090 -0.00081 0.00009 1.89128 A6 1.89433 -0.00005 0.00013 0.00007 0.00020 1.89453 A7 2.02539 0.00004 0.00600 -0.00137 0.00389 2.02928 A8 1.99598 0.00000 0.00432 -0.00058 0.00295 1.99893 A9 1.80072 0.00005 -0.00727 0.00364 -0.00341 1.79731 A10 2.02539 0.00004 0.00600 -0.00137 0.00389 2.02928 A11 1.76321 -0.00021 -0.00639 -0.00249 -0.00862 1.75459 A12 1.80072 0.00005 -0.00727 0.00364 -0.00341 1.79731 A13 2.10835 -0.00028 0.00063 -0.00098 -0.00038 2.10796 A14 2.10835 -0.00028 0.00063 -0.00098 -0.00038 2.10796 A15 2.05506 0.00050 -0.00314 0.00222 -0.00095 2.05411 A16 1.90227 -0.00012 -0.00156 0.00040 -0.00116 1.90111 A17 1.94407 0.00002 0.00013 0.00037 0.00050 1.94457 A18 1.93927 0.00014 -0.00048 0.00126 0.00078 1.94005 A19 1.89119 0.00005 0.00090 -0.00081 0.00009 1.89128 A20 1.89139 -0.00003 0.00094 -0.00139 -0.00044 1.89094 A21 1.89433 -0.00005 0.00013 0.00007 0.00020 1.89453 D1 1.27533 0.00013 0.01258 0.00356 0.01622 1.29155 D2 -1.15539 0.00001 -0.00747 0.00835 0.00081 -1.15459 D3 -3.09759 -0.00007 0.00334 0.00221 0.00554 -3.09205 D4 -2.92482 0.00010 0.01246 0.00287 0.01541 -2.90941 D5 0.92765 -0.00002 -0.00759 0.00766 -0.00001 0.92764 D6 -1.01455 -0.00010 0.00322 0.00152 0.00473 -1.00982 D7 -0.81042 0.00014 0.01238 0.00408 0.01654 -0.79388 D8 3.04204 0.00002 -0.00767 0.00887 0.00113 3.04317 D9 1.09985 -0.00006 0.00314 0.00273 0.00586 1.10571 D10 0.44424 0.00013 -0.00268 0.00118 -0.00165 0.44259 D11 -2.86289 -0.00023 -0.01687 0.00336 -0.01366 -2.87655 D12 2.86289 0.00023 0.01687 -0.00336 0.01366 2.87655 D13 -0.44424 -0.00013 0.00268 -0.00118 0.00165 -0.44259 D14 -1.48803 0.00018 0.00709 -0.00109 0.00600 -1.48202 D15 1.48803 -0.00018 -0.00709 0.00109 -0.00600 1.48202 D16 1.15539 -0.00001 0.00747 -0.00835 -0.00081 1.15459 D17 -3.04204 -0.00002 0.00767 -0.00887 -0.00113 -3.04317 D18 -0.92765 0.00002 0.00759 -0.00766 0.00001 -0.92764 D19 -1.27533 -0.00013 -0.01258 -0.00356 -0.01622 -1.29155 D20 0.81042 -0.00014 -0.01238 -0.00408 -0.01654 0.79388 D21 2.92482 -0.00010 -0.01246 -0.00287 -0.01541 2.90941 D22 3.09759 0.00007 -0.00334 -0.00221 -0.00554 3.09205 D23 -1.09985 0.00006 -0.00314 -0.00273 -0.00586 -1.10571 D24 1.01455 0.00010 -0.00322 -0.00152 -0.00473 1.00982 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.015926 0.001800 NO RMS Displacement 0.006585 0.001200 NO Predicted change in Energy=-2.841469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023859 0.001474 -0.010836 2 6 0 0.064657 -0.096205 1.505892 3 6 0 1.330370 0.161477 2.123682 4 1 0 2.071223 0.784045 1.632942 5 1 0 1.512010 -0.119960 3.155709 6 6 0 -0.746385 -1.243674 2.086577 7 1 0 -0.290204 -2.194236 1.778242 8 1 0 -0.762941 -1.208025 3.178429 9 1 0 -1.775895 -1.222483 1.722624 10 35 0 -1.070652 1.690343 2.149568 11 1 0 0.523719 -0.878478 -0.438111 12 1 0 -1.004892 0.023894 -0.376858 13 1 0 0.539043 0.896717 -0.366941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520417 0.000000 3 C 2.507736 1.431815 0.000000 4 H 2.739731 2.194832 1.085025 0.000000 5 H 3.500906 2.194832 1.085025 1.857085 0.000000 6 C 2.557892 1.520417 2.507736 3.500906 2.739731 7 H 2.849663 2.145189 2.880100 3.803631 3.073762 8 H 3.500479 2.172198 2.714771 3.793331 2.521865 9 H 2.782457 2.168665 3.424190 4.339875 3.752281 10 Br 2.952554 2.212464 2.846578 3.310537 3.310537 11 H 1.098517 2.145189 2.880100 3.073762 3.803631 12 H 1.092155 2.168665 3.424190 3.752281 4.339875 13 H 1.092559 2.172198 2.714771 2.521865 3.793331 6 7 8 9 10 6 C 0.000000 7 H 1.098517 0.000000 8 H 1.092559 1.776687 0.000000 9 H 1.092155 1.776141 1.773599 0.000000 10 Br 2.952554 3.979565 3.090919 3.027243 0.000000 11 H 2.849663 2.702945 3.852720 3.174168 3.979565 12 H 2.782457 3.174168 3.770442 2.560416 3.027243 13 H 3.500479 3.852720 4.323743 3.770442 3.090919 11 12 13 11 H 0.000000 12 H 1.776141 0.000000 13 H 1.776687 1.773599 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337399 -0.764927 1.278946 2 6 0 -1.023839 -0.004896 -0.000000 3 6 0 -1.337399 1.392163 -0.000000 4 1 0 -1.378347 1.951995 0.928542 5 1 0 -1.378347 1.951995 -0.928542 6 6 0 -1.337399 -0.764927 -1.278946 7 1 0 -2.424241 -0.907244 -1.351472 8 1 0 -1.002557 -0.215373 -2.161872 9 1 0 -0.861213 -1.747804 -1.280208 10 35 0 1.187112 0.076925 0.000000 11 1 0 -2.424241 -0.907244 1.351472 12 1 0 -0.861213 -1.747804 1.280208 13 1 0 -1.002557 -0.215373 2.161872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6014544 1.9652262 1.9279630 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 327.4187456983 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 7.46D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/509981/Gau-12681.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001339 Ang= -0.15 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7615 S= 0.5057 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27369738. 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) = -2728.90410727 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077503 -0.000063259 0.000236018 2 6 0.000282745 -0.000654854 -0.000284926 3 6 0.000533135 0.000063463 0.000233462 4 1 -0.000110581 0.000203322 -0.000329531 5 1 -0.000312867 -0.000123686 0.000221303 6 6 0.000198545 0.000132415 -0.000093588 7 1 0.000061532 -0.000195660 -0.000088446 8 1 -0.000008162 0.000018052 0.000290200 9 1 -0.000338547 -0.000041955 -0.000104319 10 35 -0.000262329 0.000616279 0.000269523 11 1 0.000064057 -0.000191579 -0.000095321 12 1 -0.000316368 -0.000006100 -0.000164716 13 1 0.000131335 0.000243559 -0.000089659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654854 RMS 0.000249782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710613 RMS 0.000169188 Search for a local minimum. Step number 7 out of a maximum of 67 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 3 4 5 6 7 DE= -3.01D-05 DEPred=-2.84D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 1.5362D+00 1.6087D-01 Trust test= 1.06D+00 RLast= 5.36D-02 DXMaxT set to 9.13D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00247 0.00250 0.00532 0.01671 Eigenvalues --- 0.05373 0.05392 0.05670 0.05673 0.06679 Eigenvalues --- 0.08137 0.08914 0.15877 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.16260 0.17240 Eigenvalues --- 0.20440 0.21691 0.28585 0.28648 0.30091 Eigenvalues --- 0.32135 0.32135 0.32135 0.32150 0.32182 Eigenvalues --- 0.32455 0.32842 0.40963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.31027181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53940 -0.27347 -0.18749 -0.07844 Iteration 1 RMS(Cart)= 0.00665392 RMS(Int)= 0.00009997 Iteration 2 RMS(Cart)= 0.00006361 RMS(Int)= 0.00009290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009290 ClnCor: largest displacement from symmetrization is 4.31D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87317 0.00011 -0.00262 0.00079 -0.00182 2.87135 R2 2.07590 0.00022 0.00067 0.00014 0.00081 2.07671 R3 2.06387 0.00035 0.00022 0.00053 0.00075 2.06463 R4 2.06464 0.00029 0.00015 0.00041 0.00056 2.06520 R5 2.70574 0.00018 -0.00809 0.00108 -0.00701 2.69872 R6 2.87317 0.00011 -0.00262 0.00079 -0.00182 2.87135 R7 4.18095 0.00071 0.03826 -0.00052 0.03774 4.21869 R8 2.05040 0.00019 0.00064 -0.00018 0.00046 2.05086 R9 2.05040 0.00019 0.00064 -0.00018 0.00046 2.05086 R10 2.07590 0.00022 0.00067 0.00014 0.00081 2.07671 R11 2.06464 0.00029 0.00015 0.00041 0.00056 2.06520 R12 2.06387 0.00035 0.00022 0.00053 0.00075 2.06463 A1 1.90111 0.00000 -0.00023 -0.00027 -0.00050 1.90061 A2 1.94005 0.00006 0.00046 0.00031 0.00077 1.94082 A3 1.94457 -0.00002 0.00108 -0.00049 0.00059 1.94517 A4 1.89094 -0.00005 -0.00113 0.00006 -0.00107 1.88987 A5 1.89128 0.00001 -0.00071 0.00062 -0.00009 1.89119 A6 1.89453 -0.00002 0.00044 -0.00020 0.00023 1.89476 A7 2.02928 0.00006 0.00579 0.00033 0.00575 2.03503 A8 1.99893 -0.00010 0.00434 -0.00060 0.00335 2.00228 A9 1.79731 0.00006 -0.00499 0.00012 -0.00477 1.79254 A10 2.02928 0.00006 0.00579 0.00033 0.00575 2.03503 A11 1.75459 -0.00016 -0.01222 -0.00030 -0.01239 1.74220 A12 1.79731 0.00006 -0.00499 0.00012 -0.00477 1.79254 A13 2.10796 -0.00025 0.00153 -0.00203 -0.00051 2.10745 A14 2.10796 -0.00025 0.00153 -0.00203 -0.00051 2.10745 A15 2.05411 0.00047 -0.00407 0.00475 0.00067 2.05478 A16 1.90111 0.00000 -0.00023 -0.00027 -0.00050 1.90061 A17 1.94457 -0.00002 0.00108 -0.00049 0.00059 1.94517 A18 1.94005 0.00006 0.00046 0.00031 0.00077 1.94082 A19 1.89128 0.00001 -0.00071 0.00062 -0.00009 1.89119 A20 1.89094 -0.00005 -0.00113 0.00006 -0.00107 1.88987 A21 1.89453 -0.00002 0.00044 -0.00020 0.00023 1.89476 D1 1.29155 0.00007 0.01736 0.00100 0.01840 1.30995 D2 -1.15459 0.00001 -0.00459 0.00081 -0.00381 -1.15840 D3 -3.09205 -0.00005 0.00230 0.00086 0.00315 -3.08890 D4 -2.90941 0.00006 0.01610 0.00110 0.01723 -2.89218 D5 0.92764 -0.00000 -0.00585 0.00090 -0.00498 0.92266 D6 -1.00982 -0.00007 0.00103 0.00095 0.00198 -1.00784 D7 -0.79388 0.00006 0.01771 0.00072 0.01847 -0.77541 D8 3.04317 0.00001 -0.00423 0.00052 -0.00374 3.03943 D9 1.10571 -0.00006 0.00265 0.00057 0.00322 1.10893 D10 0.44259 0.00006 -0.00710 -0.00249 -0.00966 0.43293 D11 -2.87655 -0.00005 -0.01460 0.00266 -0.01201 -2.88856 D12 2.87655 0.00005 0.01460 -0.00266 0.01201 2.88856 D13 -0.44259 -0.00006 0.00710 0.00249 0.00966 -0.43293 D14 -1.48202 0.00006 0.00375 -0.00258 0.00117 -1.48085 D15 1.48202 -0.00006 -0.00375 0.00258 -0.00117 1.48085 D16 1.15459 -0.00001 0.00459 -0.00081 0.00381 1.15840 D17 -3.04317 -0.00001 0.00423 -0.00052 0.00374 -3.03943 D18 -0.92764 0.00000 0.00585 -0.00090 0.00498 -0.92266 D19 -1.29155 -0.00007 -0.01736 -0.00100 -0.01840 -1.30995 D20 0.79388 -0.00006 -0.01771 -0.00072 -0.01847 0.77541 D21 2.90941 -0.00006 -0.01610 -0.00110 -0.01723 2.89218 D22 3.09205 0.00005 -0.00230 -0.00086 -0.00315 3.08890 D23 -1.10571 0.00006 -0.00265 -0.00057 -0.00322 -1.10893 D24 1.00982 0.00007 -0.00103 -0.00095 -0.00198 1.00784 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.018195 0.001800 NO RMS Displacement 0.006658 0.001200 NO Predicted change in Energy=-2.343533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025468 -0.000888 -0.012336 2 6 0 0.071752 -0.105834 1.502782 3 6 0 1.329071 0.163244 2.124254 4 1 0 2.066604 0.791443 1.635157 5 1 0 1.507153 -0.112946 3.158570 6 6 0 -0.745115 -1.246587 2.086003 7 1 0 -0.296326 -2.200574 1.775876 8 1 0 -0.758042 -1.211240 3.178213 9 1 0 -1.775917 -1.219328 1.724921 10 35 0 -1.069321 1.698692 2.155013 11 1 0 0.519396 -0.881906 -0.445378 12 1 0 -1.004700 0.027394 -0.375142 13 1 0 0.543889 0.893417 -0.367014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519453 0.000000 3 C 2.508253 1.428103 0.000000 4 H 2.740120 2.191361 1.085267 0.000000 5 H 3.501799 2.191361 1.085267 1.857873 0.000000 6 C 2.559022 1.519453 2.508253 3.501799 2.740120 7 H 2.853046 2.144294 2.889795 3.815155 3.085867 8 H 3.501206 2.171993 2.712209 3.790830 2.517489 9 H 2.783459 2.168662 3.422268 4.337767 3.749397 10 Br 2.963872 2.232435 2.847952 3.305658 3.305658 11 H 1.098946 2.144294 2.889795 3.085867 3.815155 12 H 1.092554 2.168662 3.422268 3.749397 4.337767 13 H 1.092858 2.171993 2.712209 2.517489 3.790830 6 7 8 9 10 6 C 0.000000 7 H 1.098946 0.000000 8 H 1.092858 1.777220 0.000000 9 H 1.092554 1.776127 1.774314 0.000000 10 Br 2.963872 3.993186 3.100248 3.033001 0.000000 11 H 2.853046 2.708921 3.856257 3.176871 3.993186 12 H 2.783459 3.176871 3.771125 2.561123 3.033001 13 H 3.501206 3.856257 4.323569 3.771125 3.100248 11 12 13 11 H 0.000000 12 H 1.776127 0.000000 13 H 1.777220 1.774314 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341150 -0.772087 1.279511 2 6 0 -1.038693 -0.010439 0.000000 3 6 0 -1.341150 1.385269 0.000000 4 1 0 -1.376783 1.945280 0.928937 5 1 0 -1.376783 1.945280 -0.928937 6 6 0 -1.341150 -0.772087 -1.279511 7 1 0 -2.426811 -0.925076 -1.354460 8 1 0 -1.009811 -0.218783 -2.161784 9 1 0 -0.856198 -1.751115 -1.280561 10 35 0 1.191773 0.083299 -0.000000 11 1 0 -2.426811 -0.925076 1.354460 12 1 0 -0.856198 -1.751115 1.280561 13 1 0 -1.009811 -0.218783 2.161784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6000604 1.9518049 1.9145089 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 326.6201726498 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 7.46D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/509981/Gau-12681.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002027 Ang= -0.23 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7621 S= 0.5060 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27369738. 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) = -2728.90413370 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7628, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000593 -0.000056547 -0.000070028 2 6 0.000248471 -0.000374285 -0.000130950 3 6 0.000307818 0.000253931 0.000263790 4 1 -0.000109731 -0.000001246 -0.000196629 5 1 -0.000186567 -0.000125457 0.000012600 6 6 -0.000017519 -0.000085826 -0.000020708 7 1 -0.000001102 -0.000018445 -0.000018018 8 1 -0.000008497 0.000015803 0.000051467 9 1 -0.000042476 0.000006424 -0.000006139 10 35 -0.000160737 0.000346588 0.000146727 11 1 -0.000004393 -0.000023764 -0.000009057 12 1 -0.000039688 0.000010931 -0.000013731 13 1 0.000013827 0.000051891 -0.000009322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374285 RMS 0.000138113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405113 RMS 0.000080917 Search for a local minimum. Step number 8 out of a maximum of 67 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 3 4 5 6 7 8 DE= -2.64D-05 DEPred=-2.34D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 1.5362D+00 1.9789D-01 Trust test= 1.13D+00 RLast= 6.60D-02 DXMaxT set to 9.13D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00247 0.00247 0.00410 0.01736 Eigenvalues --- 0.05372 0.05383 0.05663 0.05675 0.06188 Eigenvalues --- 0.08116 0.08986 0.15617 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16211 0.16648 Eigenvalues --- 0.20631 0.21857 0.28585 0.28771 0.30225 Eigenvalues --- 0.32135 0.32135 0.32135 0.32149 0.32182 Eigenvalues --- 0.32501 0.32847 0.41644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.82668029D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.20570 1.88697 -0.34610 -0.28857 -0.04660 Iteration 1 RMS(Cart)= 0.00037973 RMS(Int)= 0.00009159 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009159 ClnCor: largest displacement from symmetrization is 5.88D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87135 0.00010 -0.00070 0.00077 0.00007 2.87142 R2 2.07671 0.00002 0.00004 -0.00002 0.00002 2.07673 R3 2.06463 0.00004 -0.00029 0.00039 0.00009 2.06472 R4 2.06520 0.00005 -0.00021 0.00026 0.00005 2.06526 R5 2.69872 0.00007 -0.00043 0.00089 0.00046 2.69918 R6 2.87135 0.00010 -0.00070 0.00077 0.00007 2.87142 R7 4.21869 0.00041 -0.00076 -0.00119 -0.00195 4.21675 R8 2.05086 0.00001 0.00051 -0.00048 0.00003 2.05089 R9 2.05086 0.00001 0.00051 -0.00048 0.00003 2.05089 R10 2.07671 0.00002 0.00004 -0.00002 0.00002 2.07673 R11 2.06520 0.00005 -0.00021 0.00026 0.00005 2.06526 R12 2.06463 0.00004 -0.00029 0.00039 0.00009 2.06472 A1 1.90061 0.00001 0.00039 -0.00043 -0.00004 1.90057 A2 1.94082 -0.00000 -0.00031 0.00035 0.00003 1.94085 A3 1.94517 -0.00001 0.00057 -0.00060 -0.00003 1.94513 A4 1.88987 -0.00000 -0.00013 0.00015 0.00002 1.88989 A5 1.89119 0.00001 -0.00078 0.00081 0.00003 1.89123 A6 1.89476 -0.00000 0.00023 -0.00023 -0.00001 1.89476 A7 2.03503 0.00005 -0.00040 0.00036 -0.00041 2.03462 A8 2.00228 -0.00008 0.00087 -0.00065 -0.00016 2.00212 A9 1.79254 0.00003 0.00026 0.00014 0.00051 1.79305 A10 2.03503 0.00005 -0.00040 0.00036 -0.00041 2.03462 A11 1.74220 -0.00008 0.00067 -0.00036 0.00042 1.74262 A12 1.79254 0.00003 0.00026 0.00014 0.00051 1.79305 A13 2.10745 -0.00015 0.00235 -0.00250 -0.00018 2.10727 A14 2.10745 -0.00015 0.00235 -0.00250 -0.00018 2.10727 A15 2.05478 0.00030 -0.00539 0.00544 0.00003 2.05481 A16 1.90061 0.00001 0.00039 -0.00043 -0.00004 1.90057 A17 1.94517 -0.00001 0.00057 -0.00060 -0.00003 1.94513 A18 1.94082 -0.00000 -0.00031 0.00035 0.00003 1.94085 A19 1.89119 0.00001 -0.00078 0.00081 0.00003 1.89123 A20 1.88987 -0.00000 -0.00013 0.00015 0.00002 1.88989 A21 1.89476 -0.00000 0.00023 -0.00023 -0.00001 1.89476 D1 1.30995 0.00004 -0.00197 0.00067 -0.00126 1.30868 D2 -1.15840 0.00000 -0.00019 0.00045 0.00022 -1.15818 D3 -3.08890 -0.00002 -0.00108 0.00047 -0.00062 -3.08952 D4 -2.89218 0.00004 -0.00207 0.00079 -0.00125 -2.89343 D5 0.92266 0.00000 -0.00029 0.00057 0.00024 0.92290 D6 -1.00784 -0.00002 -0.00118 0.00058 -0.00060 -1.00844 D7 -0.77541 0.00003 -0.00160 0.00031 -0.00126 -0.77667 D8 3.03943 -0.00001 0.00017 0.00009 0.00023 3.03966 D9 1.10893 -0.00003 -0.00072 0.00011 -0.00061 1.10832 D10 0.43293 -0.00001 0.00345 -0.00161 0.00176 0.43469 D11 -2.88856 0.00002 -0.00206 0.00178 -0.00035 -2.88890 D12 2.88856 -0.00002 0.00206 -0.00178 0.00035 2.88890 D13 -0.43293 0.00001 -0.00345 0.00161 -0.00176 -0.43469 D14 -1.48085 -0.00001 0.00275 -0.00170 0.00105 -1.47980 D15 1.48085 0.00001 -0.00275 0.00170 -0.00105 1.47980 D16 1.15840 -0.00000 0.00019 -0.00045 -0.00022 1.15818 D17 -3.03943 0.00001 -0.00017 -0.00009 -0.00023 -3.03966 D18 -0.92266 -0.00000 0.00029 -0.00057 -0.00024 -0.92290 D19 -1.30995 -0.00004 0.00197 -0.00067 0.00126 -1.30868 D20 0.77541 -0.00003 0.00160 -0.00031 0.00126 0.77667 D21 2.89218 -0.00004 0.00207 -0.00079 0.00125 2.89343 D22 3.08890 0.00002 0.00108 -0.00047 0.00062 3.08952 D23 -1.10893 0.00003 0.00072 -0.00011 0.00061 -1.10832 D24 1.00784 0.00002 0.00118 -0.00058 0.00060 1.00844 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.033962D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0001 ! ! R2 R(1,11) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0929 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.4281 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.5195 -DE/DX = 0.0001 ! ! R7 R(2,10) 2.2324 -DE/DX = 0.0004 ! ! R8 R(3,4) 1.0853 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0853 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0989 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0929 -DE/DX = 0.0001 ! ! R12 R(6,9) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,11) 108.8968 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.2005 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.4498 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.2818 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.3575 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.562 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5985 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.7222 -DE/DX = -0.0001 ! ! A9 A(1,2,10) 102.7049 -DE/DX = 0.0 ! ! A10 A(3,2,6) 116.5985 -DE/DX = 0.0 ! ! A11 A(3,2,10) 99.8207 -DE/DX = -0.0001 ! ! A12 A(6,2,10) 102.7049 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7478 -DE/DX = -0.0002 ! ! A14 A(2,3,5) 120.7478 -DE/DX = -0.0002 ! ! A15 A(4,3,5) 117.7301 -DE/DX = 0.0003 ! ! A16 A(2,6,7) 108.8968 -DE/DX = 0.0 ! ! A17 A(2,6,8) 111.4498 -DE/DX = 0.0 ! ! A18 A(2,6,9) 111.2005 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.3575 -DE/DX = 0.0 ! ! A20 A(7,6,9) 108.2818 -DE/DX = 0.0 ! ! A21 A(8,6,9) 108.562 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 75.0543 -DE/DX = 0.0 ! ! D2 D(11,1,2,6) -66.3714 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -176.9809 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -165.7097 -DE/DX = 0.0 ! ! D5 D(12,1,2,6) 52.8646 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -57.7449 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -44.4279 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) 174.1464 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) 63.5369 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 24.8049 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -165.5022 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 165.5022 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) -24.8049 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -84.8465 -DE/DX = 0.0 ! ! D15 D(10,2,3,5) 84.8465 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) 66.3714 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) -174.1464 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -52.8646 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -75.0543 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) 44.4279 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 165.7097 -DE/DX = 0.0 ! ! D22 D(10,2,6,7) 176.9809 -DE/DX = 0.0 ! ! D23 D(10,2,6,8) -63.5369 -DE/DX = 0.0 ! ! D24 D(10,2,6,9) 57.7449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025468 -0.000888 -0.012336 2 6 0 0.071752 -0.105834 1.502782 3 6 0 1.329071 0.163244 2.124254 4 1 0 2.066604 0.791443 1.635157 5 1 0 1.507153 -0.112946 3.158570 6 6 0 -0.745115 -1.246587 2.086003 7 1 0 -0.296326 -2.200574 1.775876 8 1 0 -0.758042 -1.211240 3.178213 9 1 0 -1.775917 -1.219328 1.724921 10 35 0 -1.069321 1.698692 2.155013 11 1 0 0.519396 -0.881906 -0.445378 12 1 0 -1.004700 0.027394 -0.375142 13 1 0 0.543889 0.893417 -0.367014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519453 0.000000 3 C 2.508253 1.428103 0.000000 4 H 2.740120 2.191361 1.085267 0.000000 5 H 3.501799 2.191361 1.085267 1.857873 0.000000 6 C 2.559022 1.519453 2.508253 3.501799 2.740120 7 H 2.853046 2.144294 2.889795 3.815155 3.085867 8 H 3.501206 2.171993 2.712209 3.790830 2.517489 9 H 2.783459 2.168662 3.422268 4.337767 3.749397 10 Br 2.963872 2.232435 2.847952 3.305658 3.305658 11 H 1.098946 2.144294 2.889795 3.085867 3.815155 12 H 1.092554 2.168662 3.422268 3.749397 4.337767 13 H 1.092858 2.171993 2.712209 2.517489 3.790830 6 7 8 9 10 6 C 0.000000 7 H 1.098946 0.000000 8 H 1.092858 1.777220 0.000000 9 H 1.092554 1.776127 1.774314 0.000000 10 Br 2.963872 3.993186 3.100248 3.033001 0.000000 11 H 2.853046 2.708921 3.856257 3.176871 3.993186 12 H 2.783459 3.176871 3.771125 2.561123 3.033001 13 H 3.501206 3.856257 4.323569 3.771125 3.100248 11 12 13 11 H 0.000000 12 H 1.776127 0.000000 13 H 1.777220 1.774314 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341150 -0.772087 1.279511 2 6 0 -1.038693 -0.010439 -0.000000 3 6 0 -1.341150 1.385269 -0.000000 4 1 0 -1.376783 1.945280 0.928937 5 1 0 -1.376783 1.945280 -0.928937 6 6 0 -1.341150 -0.772087 -1.279511 7 1 0 -2.426811 -0.925076 -1.354460 8 1 0 -1.009811 -0.218783 -2.161784 9 1 0 -0.856198 -1.751115 -1.280561 10 35 0 1.191773 0.083299 0.000000 11 1 0 -2.426811 -0.925076 1.354460 12 1 0 -0.856198 -1.751115 1.280561 13 1 0 -1.009811 -0.218783 2.161784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6000604 1.9518049 1.9145089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -482.87185 -61.83357 -56.35446 -56.35056 -56.35028 Alpha occ. eigenvalues -- -10.26084 -10.21606 -10.19492 -10.19492 -8.54442 Alpha occ. eigenvalues -- -6.49767 -6.48633 -6.48541 -2.61296 -2.61025 Alpha occ. eigenvalues -- -2.60955 -2.60087 -2.60086 -0.84139 -0.71519 Alpha occ. eigenvalues -- -0.70853 -0.70515 -0.55311 -0.47333 -0.46352 Alpha occ. eigenvalues -- -0.45538 -0.40682 -0.39079 -0.38065 -0.36414 Alpha occ. eigenvalues -- -0.33756 -0.26459 -0.25803 -0.21775 Alpha virt. eigenvalues -- -0.01656 0.08485 0.12990 0.13608 0.13947 Alpha virt. eigenvalues -- 0.14723 0.16635 0.17721 0.20029 0.20152 Alpha virt. eigenvalues -- 0.26381 0.27972 0.29311 0.42310 0.42390 Alpha virt. eigenvalues -- 0.45987 0.46817 0.46906 0.51465 0.51823 Alpha virt. eigenvalues -- 0.52318 0.53704 0.53758 0.54673 0.60028 Alpha virt. eigenvalues -- 0.68170 0.68684 0.73340 0.75658 0.77942 Alpha virt. eigenvalues -- 0.80389 0.83386 0.85365 0.88684 0.89530 Alpha virt. eigenvalues -- 0.90655 0.92384 0.93216 0.95424 0.97344 Alpha virt. eigenvalues -- 1.08395 1.13803 1.17823 1.38517 1.38815 Alpha virt. eigenvalues -- 1.46760 1.48539 1.66002 1.67949 1.81511 Alpha virt. eigenvalues -- 1.85374 1.86687 1.87465 2.01021 2.03377 Alpha virt. eigenvalues -- 2.05255 2.13156 2.14122 2.22326 2.23843 Alpha virt. eigenvalues -- 2.26002 2.47935 2.48602 2.51095 2.71682 Alpha virt. eigenvalues -- 2.77194 4.13546 4.18429 4.27444 4.55798 Alpha virt. eigenvalues -- 8.67162 73.38579 Beta occ. eigenvalues -- -482.87090 -61.83298 -56.35257 -56.34998 -56.34986 Beta occ. eigenvalues -- -10.26196 -10.20488 -10.19477 -10.19477 -8.54291 Beta occ. eigenvalues -- -6.49402 -6.48532 -6.48465 -2.61031 -2.60803 Beta occ. eigenvalues -- -2.60746 -2.60024 -2.60023 -0.83485 -0.70832 Beta occ. eigenvalues -- -0.70327 -0.68413 -0.54765 -0.46870 -0.46121 Beta occ. eigenvalues -- -0.45189 -0.40655 -0.38880 -0.37649 -0.36362 Beta occ. eigenvalues -- -0.31250 -0.25697 -0.25296 Beta virt. eigenvalues -- -0.10343 0.00436 0.08694 0.13648 0.13864 Beta virt. eigenvalues -- 0.14121 0.14726 0.16845 0.17713 0.20256 Beta virt. eigenvalues -- 0.20298 0.26473 0.28546 0.29757 0.42877 Beta virt. eigenvalues -- 0.43448 0.46372 0.47190 0.48372 0.52112 Beta virt. eigenvalues -- 0.52358 0.52641 0.53895 0.54390 0.58348 Beta virt. eigenvalues -- 0.61362 0.68241 0.69445 0.73568 0.75790 Beta virt. eigenvalues -- 0.78183 0.81499 0.83556 0.85867 0.88837 Beta virt. eigenvalues -- 0.89685 0.90776 0.92512 0.93751 0.95984 Beta virt. eigenvalues -- 0.97342 1.09738 1.14225 1.18515 1.38849 Beta virt. eigenvalues -- 1.40578 1.46742 1.48805 1.68447 1.69719 Beta virt. eigenvalues -- 1.81769 1.85780 1.87678 1.88437 2.02466 Beta virt. eigenvalues -- 2.03340 2.07646 2.14820 2.15493 2.22474 Beta virt. eigenvalues -- 2.23893 2.26278 2.48654 2.48948 2.51688 Beta virt. eigenvalues -- 2.72200 2.77399 4.14608 4.20138 4.27464 Beta virt. eigenvalues -- 4.55804 8.67531 73.38804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150758 0.374089 -0.054983 -0.006966 0.004929 -0.061083 2 C 0.374089 4.761407 0.466418 -0.031294 -0.031294 0.374089 3 C -0.054983 0.466418 5.248143 0.365534 0.365534 -0.054983 4 H -0.006966 -0.031294 0.365534 0.533018 -0.035337 0.004929 5 H 0.004929 -0.031294 0.365534 -0.035337 0.533018 -0.006966 6 C -0.061083 0.374089 -0.054983 0.004929 -0.006966 5.150758 7 H -0.002322 -0.030067 -0.003396 -0.000121 0.000286 0.352101 8 H 0.004919 -0.026250 -0.004896 -0.000037 0.004345 0.370715 9 H -0.004333 -0.027683 0.005084 -0.000157 0.000040 0.369746 10 Br -0.049532 0.178429 -0.062291 0.000793 0.000793 -0.049532 11 H 0.352101 -0.030067 -0.003396 0.000286 -0.000121 -0.002322 12 H 0.369746 -0.027683 0.005084 0.000040 -0.000157 -0.004333 13 H 0.370715 -0.026250 -0.004896 0.004345 -0.000037 0.004919 7 8 9 10 11 12 1 C -0.002322 0.004919 -0.004333 -0.049532 0.352101 0.369746 2 C -0.030067 -0.026250 -0.027683 0.178429 -0.030067 -0.027683 3 C -0.003396 -0.004896 0.005084 -0.062291 -0.003396 0.005084 4 H -0.000121 -0.000037 -0.000157 0.000793 0.000286 0.000040 5 H 0.000286 0.004345 0.000040 0.000793 -0.000121 -0.000157 6 C 0.352101 0.370715 0.369746 -0.049532 -0.002322 -0.004333 7 H 0.576516 -0.027436 -0.028591 0.004575 0.002495 -0.000084 8 H -0.027436 0.535454 -0.026179 -0.000697 -0.000089 -0.000037 9 H -0.028591 -0.026179 0.535945 -0.000420 -0.000084 0.004073 10 Br 0.004575 -0.000697 -0.000420 35.215644 0.004575 -0.000420 11 H 0.002495 -0.000089 -0.000084 0.004575 0.576516 -0.028591 12 H -0.000084 -0.000037 0.004073 -0.000420 -0.028591 0.535945 13 H -0.000089 -0.000166 -0.000037 -0.000697 -0.027436 -0.026179 13 1 C 0.370715 2 C -0.026250 3 C -0.004896 4 H 0.004345 5 H -0.000037 6 C 0.004919 7 H -0.000089 8 H -0.000166 9 H -0.000037 10 Br -0.000697 11 H -0.027436 12 H -0.026179 13 H 0.535454 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013245 0.005330 -0.007632 0.000681 -0.000007 0.002722 2 C 0.005330 -0.079434 0.023004 -0.000642 -0.000642 0.005330 3 C -0.007632 0.023004 0.902183 -0.004766 -0.004766 -0.007632 4 H 0.000681 -0.000642 -0.004766 -0.035104 0.001873 -0.000007 5 H -0.000007 -0.000642 -0.004766 0.001873 -0.035104 0.000681 6 C 0.002722 0.005330 -0.007632 -0.000007 0.000681 0.013245 7 H -0.000131 0.001713 0.000768 -0.000007 -0.000015 -0.000686 8 H -0.000002 0.000490 -0.000146 0.000004 -0.000007 -0.000313 9 H -0.000659 0.000252 0.000112 -0.000000 -0.000031 -0.002233 10 Br -0.004702 -0.049189 -0.068965 -0.000600 -0.000600 -0.004702 11 H -0.000686 0.001713 0.000768 -0.000015 -0.000007 -0.000131 12 H -0.002233 0.000252 0.000112 -0.000031 -0.000000 -0.000659 13 H -0.000313 0.000490 -0.000146 -0.000007 0.000004 -0.000002 7 8 9 10 11 12 1 C -0.000131 -0.000002 -0.000659 -0.004702 -0.000686 -0.002233 2 C 0.001713 0.000490 0.000252 -0.049189 0.001713 0.000252 3 C 0.000768 -0.000146 0.000112 -0.068965 0.000768 0.000112 4 H -0.000007 0.000004 -0.000000 -0.000600 -0.000015 -0.000031 5 H -0.000015 -0.000007 -0.000031 -0.000600 -0.000007 -0.000000 6 C -0.000686 -0.000313 -0.002233 -0.004702 -0.000131 -0.000659 7 H -0.006199 0.000319 0.001000 0.000094 -0.000269 0.000113 8 H 0.000319 -0.000874 -0.000048 -0.000188 0.000005 -0.000001 9 H 0.001000 -0.000048 0.001233 0.001284 0.000113 0.000078 10 Br 0.000094 -0.000188 0.001284 0.456741 0.000094 0.001284 11 H -0.000269 0.000005 0.000113 0.000094 -0.006199 0.001000 12 H 0.000113 -0.000001 0.000078 0.001284 0.001000 0.001233 13 H 0.000005 -0.000000 -0.000001 -0.000188 0.000319 -0.000048 13 1 C -0.000313 2 C 0.000490 3 C -0.000146 4 H -0.000007 5 H 0.000004 6 C -0.000002 7 H 0.000005 8 H -0.000000 9 H -0.000001 10 Br -0.000188 11 H 0.000319 12 H -0.000048 13 H -0.000874 Mulliken charges and spin densities: 1 2 1 C -0.448039 0.005612 2 C 0.076156 -0.091331 3 C -0.266957 0.832893 4 H 0.164968 -0.038620 5 H 0.164968 -0.038620 6 C -0.448039 0.005612 7 H 0.156133 -0.003294 8 H 0.170354 -0.000760 9 H 0.172596 0.001100 10 Br -0.241221 0.330363 11 H 0.156133 -0.003294 12 H 0.172596 0.001100 13 H 0.170354 -0.000760 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.051043 0.002657 2 C 0.076156 -0.091331 3 C 0.062978 0.755654 6 C 0.051043 0.002657 10 Br -0.241221 0.330363 Electronic spatial extent (au): = 738.5654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0152 Y= -0.0659 Z= -0.0000 Tot= 3.0159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4425 YY= -42.7233 ZZ= -42.9860 XY= -0.4198 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0586 YY= 0.6606 ZZ= 0.3979 XY= -0.4198 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7107 YYY= 3.3516 ZZZ= -0.0000 XYY= 8.9342 XXY= -0.5991 XXZ= 0.0000 XZZ= 9.0473 YZZ= 2.2942 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.8401 YYYY= -202.7448 ZZZZ= -222.1495 XXXY= -8.1813 XXXZ= -0.0000 YYYX= -20.3986 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -116.9456 XXZZ= -119.0469 YYZZ= -69.8908 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -7.3809 N-N= 3.266201726498D+02 E-N=-7.150847529336D+03 KE= 2.711592895828D+03 Symmetry A' KE= 2.291336537848D+03 Symmetry A" KE= 4.202563579799D+02 Symmetry A' SP= 1.000000000000D+00 Symmetry A" SP= 7.887955357790D-15 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00624 7.01615 2.50354 2.34034 2 C(13) 0.00379 4.26545 1.52202 1.42280 3 C(13) 0.08303 93.34114 33.30644 31.13525 4 H(1) -0.01165 -52.05507 -18.57454 -17.36370 5 H(1) -0.01165 -52.05507 -18.57454 -17.36370 6 C(13) 0.00624 7.01615 2.50354 2.34034 7 H(1) -0.00113 -5.03582 -1.79691 -1.67977 8 H(1) -0.00041 -1.83286 -0.65401 -0.61138 9 H(1) 0.00038 1.67644 0.59820 0.55920 10 Br(79) 0.18441 207.22500 73.94303 69.12282 11 H(1) -0.00113 -5.03582 -1.79691 -1.67977 12 H(1) 0.00038 1.67644 0.59820 0.55920 13 H(1) -0.00041 -1.83286 -0.65401 -0.61138 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003172 0.004584 -0.001412 2 Atom -0.065502 0.051372 0.014130 3 Atom 0.842835 -0.409670 -0.433165 4 Atom -0.006460 -0.023244 0.029704 5 Atom -0.006460 -0.023244 0.029704 6 Atom -0.003172 0.004584 -0.001412 7 Atom -0.001693 0.003990 -0.002297 8 Atom -0.002941 -0.001016 0.003957 9 Atom -0.001440 0.003818 -0.002378 10 Atom 2.992802 -1.153134 -1.839668 11 Atom -0.001693 0.003990 -0.002297 12 Atom -0.001440 0.003818 -0.002378 13 Atom -0.002941 -0.001016 0.003957 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002278 0.002381 -0.010244 2 Atom 0.005864 0.000000 -0.000000 3 Atom 0.193082 0.000000 -0.000000 4 Atom 0.002873 -0.007023 0.051639 5 Atom 0.002873 0.007023 -0.051639 6 Atom -0.002278 -0.002381 0.010244 7 Atom 0.003612 0.002597 0.005478 8 Atom -0.000768 0.000221 0.006707 9 Atom 0.000469 0.000716 0.002739 10 Atom -1.937677 -0.000000 -0.000000 11 Atom 0.003612 -0.002597 -0.005478 12 Atom 0.000469 -0.000716 -0.002739 13 Atom -0.000768 -0.000221 -0.006707 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -1.227 -0.438 -0.409 -0.0980 0.5848 0.8053 1 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.9752 0.2176 -0.0393 Bcc 0.0129 1.733 0.619 0.578 -0.1982 0.7815 -0.5916 Baa -0.0658 -8.829 -3.150 -2.945 0.9987 -0.0500 -0.0000 2 C(13) Bbb 0.0141 1.896 0.677 0.632 0.0000 0.0000 1.0000 Bcc 0.0517 6.933 2.474 2.313 0.0500 0.9987 -0.0000 Baa -0.4388 -58.877 -21.009 -19.639 -0.1490 0.9888 0.0000 3 C(13) Bbb -0.4332 -58.127 -20.741 -19.389 0.0000 -0.0000 1.0000 Bcc 0.8719 117.004 41.750 39.028 0.9888 0.1490 0.0000 Baa -0.0556 -29.646 -10.579 -9.889 -0.1240 0.8442 -0.5215 4 H(1) Bbb -0.0060 -3.198 -1.141 -1.067 0.9901 0.1403 -0.0082 Bcc 0.0616 32.845 11.720 10.956 -0.0663 0.5173 0.8532 Baa -0.0556 -29.646 -10.579 -9.889 -0.1240 0.8442 0.5215 5 H(1) Bbb -0.0060 -3.198 -1.141 -1.067 0.9901 0.1403 0.0082 Bcc 0.0616 32.845 11.720 10.956 0.0663 -0.5173 0.8532 Baa -0.0091 -1.227 -0.438 -0.409 0.0980 -0.5848 0.8053 6 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.9752 0.2176 0.0393 Bcc 0.0129 1.733 0.619 0.578 -0.1982 0.7815 0.5916 Baa -0.0056 -2.962 -1.057 -0.988 -0.1849 -0.4357 0.8809 7 H(1) Bbb -0.0034 -1.839 -0.656 -0.613 0.9051 -0.4248 -0.0201 Bcc 0.0090 4.801 1.713 1.602 0.3830 0.7935 0.4729 Baa -0.0059 -3.136 -1.119 -1.046 0.2499 0.7974 -0.5494 8 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.9680 -0.1926 0.1607 Bcc 0.0086 4.604 1.643 1.536 -0.0223 0.5719 0.8200 Baa -0.0035 -1.888 -0.674 -0.630 -0.2392 -0.3253 0.9149 9 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.9649 -0.1850 0.1865 Bcc 0.0049 2.631 0.939 0.878 0.1086 0.9273 0.3581 Baa -1.9177 -257.240 -91.790 -85.806 0.3671 0.9302 0.0000 10 Br(79) Bbb -1.8397 -246.768 -88.053 -82.313 -0.0000 -0.0000 1.0000 Bcc 3.7574 504.008 179.843 168.119 0.9302 -0.3671 -0.0000 Baa -0.0056 -2.962 -1.057 -0.988 0.1849 0.4357 0.8809 11 H(1) Bbb -0.0034 -1.839 -0.656 -0.613 0.9051 -0.4248 0.0201 Bcc 0.0090 4.801 1.713 1.602 0.3830 0.7935 -0.4729 Baa -0.0035 -1.888 -0.674 -0.630 0.2392 0.3253 0.9149 12 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.9649 -0.1850 -0.1865 Bcc 0.0049 2.631 0.939 0.878 0.1086 0.9273 -0.3581 Baa -0.0059 -3.136 -1.119 -1.046 0.2499 0.7974 0.5494 13 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.9680 -0.1926 -0.1607 Bcc 0.0086 4.604 1.643 1.536 0.0223 -0.5719 0.8200 --------------------------------------------------------------------------------- B after Tr= 0.018120 -0.048656 -0.022231 Rot= 0.999712 -0.007221 -0.011673 0.019663 Ang= -2.75 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,6,B8,2,A7,1,D6,0 Br,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.51945293 B2=1.42810345 B3=1.08526726 B4=1.08526726 B5=1.51945293 B6=1.09894597 B7=1.09285786 B8=1.09255428 B9=2.2324352 B10=1.09894597 B11=1.09255428 B12=1.09285786 A1=116.59851275 A2=120.74780747 A3=120.74780747 A4=114.72222117 A5=108.89683188 A6=111.44981355 A7=111.20052335 A8=102.70485456 A9=108.89683188 A10=111.20052335 A11=111.44981355 D1=24.80485651 D2=-165.50218029 D3=-141.42571739 D4=66.37138704 D5=-174.1464095 D6=-52.86462082 D7=107.96472424 D8=75.05433036 D9=-165.70966179 D10=-44.42787311 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\UB3LYP\6-31G(d)\C4H8Br1(2)\BESSELMAN\26-Jul -2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8Br\\0,2\C,0 .0254682778,-0.0008877659,-0.0123358913\C,0.0717523081,-0.1058336979,1 .5027817098\C,1.3290705549,0.1632442279,2.1242536437\H,2.0666040941,0. 7914429511,1.6351568446\H,1.5071533763,-0.1129457121,3.1585701629\C,-0 .7451153356,-1.2465865592,2.0860032517\H,-0.2963261155,-2.2005735953,1 .7758755185\H,-0.7580424354,-1.2112403766,3.1782128676\H,-1.77591655,- 1.2193279115,1.7249205911\Br,-1.0693210707,1.698691874,2.1550132066\H, 0.5193958071,-0.8819057739,-0.4453775811\H,-1.0047001974,0.0273937461, -0.3751415334\H,0.5438891502,0.8934171544,-0.3670143601\\Version=ES64L -G16RevC.01\State=2-A'\HF=-2728.9041337\S2=0.762805\S2-1=0.\S2A=0.7500 55\RMSD=7.472e-09\RMSF=1.381e-04\Dipole=0.6256167,-0.9509882,-0.334814 7\Quadrupole=0.3606289,-0.5410781,0.1804492,0.3917942,0.256388,-0.3529 591\PG=CS [SG(C2Br1),X(C2H8)]\\@ The archive entry for this job was punched. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 10 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 07:16:46 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/509981/Gau-12681.chk" ------ C4H8Br ------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,0.0254682778,-0.0008877659,-0.0123358913 C,0,0.0717523081,-0.1058336979,1.5027817098 C,0,1.3290705549,0.1632442279,2.1242536437 H,0,2.0666040941,0.7914429511,1.6351568446 H,0,1.5071533763,-0.1129457121,3.1585701629 C,0,-0.7451153356,-1.2465865592,2.0860032517 H,0,-0.2963261155,-2.2005735953,1.7758755185 H,0,-0.7580424354,-1.2112403766,3.1782128676 H,0,-1.77591655,-1.2193279115,1.7249205911 Br,0,-1.0693210707,1.698691874,2.1550132066 H,0,0.5193958071,-0.8819057739,-0.4453775811 H,0,-1.0047001974,0.0273937461,-0.3751415334 H,0,0.5438891502,0.8934171544,-0.3670143601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4281 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5195 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.2324 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0853 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0853 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 108.8968 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.2005 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.4498 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 108.2818 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 108.3575 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 108.562 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.5985 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.7222 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 102.7049 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 116.5985 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 99.8207 calculate D2E/DX2 analytically ! ! A12 A(6,2,10) 102.7049 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7478 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 120.7478 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 117.7301 calculate D2E/DX2 analytically ! ! A16 A(2,6,7) 108.8968 calculate D2E/DX2 analytically ! ! A17 A(2,6,8) 111.4498 calculate D2E/DX2 analytically ! ! A18 A(2,6,9) 111.2005 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 108.3575 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 108.2818 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 108.562 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 75.0543 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,6) -66.3714 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) -176.9809 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -165.7097 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,6) 52.8646 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) -57.7449 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -44.4279 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) 174.1464 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) 63.5369 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 24.8049 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -165.5022 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 165.5022 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,5) -24.8049 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -84.8465 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,5) 84.8465 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) 66.3714 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) -174.1464 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) -52.8646 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) -75.0543 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,8) 44.4279 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,9) 165.7097 calculate D2E/DX2 analytically ! ! D22 D(10,2,6,7) 176.9809 calculate D2E/DX2 analytically ! ! D23 D(10,2,6,8) -63.5369 calculate D2E/DX2 analytically ! ! D24 D(10,2,6,9) 57.7449 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 0.025468 -0.000888 -0.012336 2 6 0 0.071752 -0.105834 1.502782 3 6 0 1.329071 0.163244 2.124254 4 1 0 2.066604 0.791443 1.635157 5 1 0 1.507153 -0.112946 3.158570 6 6 0 -0.745115 -1.246587 2.086003 7 1 0 -0.296326 -2.200574 1.775876 8 1 0 -0.758042 -1.211240 3.178213 9 1 0 -1.775917 -1.219328 1.724921 10 35 0 -1.069321 1.698692 2.155013 11 1 0 0.519396 -0.881906 -0.445378 12 1 0 -1.004700 0.027394 -0.375142 13 1 0 0.543889 0.893417 -0.367014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519453 0.000000 3 C 2.508253 1.428103 0.000000 4 H 2.740120 2.191361 1.085267 0.000000 5 H 3.501799 2.191361 1.085267 1.857873 0.000000 6 C 2.559022 1.519453 2.508253 3.501799 2.740120 7 H 2.853046 2.144294 2.889795 3.815155 3.085867 8 H 3.501206 2.171993 2.712209 3.790830 2.517489 9 H 2.783459 2.168662 3.422268 4.337767 3.749397 10 Br 2.963872 2.232435 2.847952 3.305658 3.305658 11 H 1.098946 2.144294 2.889795 3.085867 3.815155 12 H 1.092554 2.168662 3.422268 3.749397 4.337767 13 H 1.092858 2.171993 2.712209 2.517489 3.790830 6 7 8 9 10 6 C 0.000000 7 H 1.098946 0.000000 8 H 1.092858 1.777220 0.000000 9 H 1.092554 1.776127 1.774314 0.000000 10 Br 2.963872 3.993186 3.100248 3.033001 0.000000 11 H 2.853046 2.708921 3.856257 3.176871 3.993186 12 H 2.783459 3.176871 3.771125 2.561123 3.033001 13 H 3.501206 3.856257 4.323569 3.771125 3.100248 11 12 13 11 H 0.000000 12 H 1.776127 0.000000 13 H 1.777220 1.774314 0.000000 Stoichiometry C4H8Br(2) Framework group CS[SG(C2Br),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341150 -0.772087 1.279511 2 6 0 -1.038693 -0.010439 -0.000000 3 6 0 -1.341150 1.385269 0.000000 4 1 0 -1.376783 1.945280 0.928937 5 1 0 -1.376783 1.945280 -0.928937 6 6 0 -1.341150 -0.772087 -1.279511 7 1 0 -2.426811 -0.925076 -1.354460 8 1 0 -1.009811 -0.218783 -2.161784 9 1 0 -0.856198 -1.751115 -1.280561 10 35 0 1.191773 0.083299 0.000000 11 1 0 -2.426811 -0.925076 1.354460 12 1 0 -0.856198 -1.751115 1.280561 13 1 0 -1.009811 -0.218783 2.161784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6000604 1.9518049 1.9145089 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 33 beta electrons nuclear repulsion energy 326.6201726498 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 106 RedAO= T EigKep= 7.46D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/509981/Gau-12681.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 (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27369738. 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) = -2728.90413370 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7628, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 34 NBE= 33 NFC= 0 NFV= 0 NROrb= 106 NOA= 34 NOB= 33 NVA= 72 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.19723624D+02 **** Warning!!: The largest beta MO coefficient is 0.19723622D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=27340881. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.80D-14 3.70D-09 XBig12= 2.22D+02 9.06D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.80D-14 3.70D-09 XBig12= 3.46D+01 1.06D+00. 27 vectors produced by pass 2 Test12= 1.80D-14 3.70D-09 XBig12= 1.65D+00 2.54D-01. 27 vectors produced by pass 3 Test12= 1.80D-14 3.70D-09 XBig12= 1.74D-02 2.42D-02. 27 vectors produced by pass 4 Test12= 1.80D-14 3.70D-09 XBig12= 1.77D-04 1.86D-03. 27 vectors produced by pass 5 Test12= 1.80D-14 3.70D-09 XBig12= 1.04D-06 1.28D-04. 17 vectors produced by pass 6 Test12= 1.80D-14 3.70D-09 XBig12= 4.28D-09 1.22D-05. 4 vectors produced by pass 7 Test12= 1.80D-14 3.70D-09 XBig12= 1.25D-11 6.91D-07. 1 vectors produced by pass 8 Test12= 1.80D-14 3.70D-09 XBig12= 4.88D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 184 with 27 vectors. Isotropic polarizability for W= 0.000000 63.42 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 (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -482.87185 -61.83357 -56.35446 -56.35056 -56.35028 Alpha occ. eigenvalues -- -10.26084 -10.21606 -10.19492 -10.19492 -8.54442 Alpha occ. eigenvalues -- -6.49767 -6.48633 -6.48541 -2.61296 -2.61025 Alpha occ. eigenvalues -- -2.60955 -2.60087 -2.60086 -0.84139 -0.71519 Alpha occ. eigenvalues -- -0.70853 -0.70515 -0.55311 -0.47333 -0.46352 Alpha occ. eigenvalues -- -0.45538 -0.40682 -0.39079 -0.38065 -0.36414 Alpha occ. eigenvalues -- -0.33756 -0.26459 -0.25803 -0.21775 Alpha virt. eigenvalues -- -0.01656 0.08485 0.12990 0.13608 0.13947 Alpha virt. eigenvalues -- 0.14723 0.16635 0.17721 0.20029 0.20152 Alpha virt. eigenvalues -- 0.26381 0.27972 0.29311 0.42310 0.42390 Alpha virt. eigenvalues -- 0.45987 0.46817 0.46906 0.51465 0.51823 Alpha virt. eigenvalues -- 0.52318 0.53704 0.53758 0.54673 0.60028 Alpha virt. eigenvalues -- 0.68170 0.68684 0.73340 0.75658 0.77942 Alpha virt. eigenvalues -- 0.80389 0.83386 0.85365 0.88684 0.89530 Alpha virt. eigenvalues -- 0.90655 0.92384 0.93216 0.95424 0.97344 Alpha virt. eigenvalues -- 1.08395 1.13803 1.17823 1.38517 1.38815 Alpha virt. eigenvalues -- 1.46760 1.48539 1.66002 1.67949 1.81511 Alpha virt. eigenvalues -- 1.85374 1.86687 1.87465 2.01021 2.03377 Alpha virt. eigenvalues -- 2.05255 2.13156 2.14122 2.22326 2.23843 Alpha virt. eigenvalues -- 2.26002 2.47935 2.48602 2.51095 2.71682 Alpha virt. eigenvalues -- 2.77194 4.13546 4.18429 4.27444 4.55798 Alpha virt. eigenvalues -- 8.67162 73.38579 Beta occ. eigenvalues -- -482.87090 -61.83298 -56.35257 -56.34998 -56.34986 Beta occ. eigenvalues -- -10.26196 -10.20488 -10.19477 -10.19477 -8.54291 Beta occ. eigenvalues -- -6.49402 -6.48532 -6.48465 -2.61031 -2.60803 Beta occ. eigenvalues -- -2.60746 -2.60024 -2.60023 -0.83485 -0.70832 Beta occ. eigenvalues -- -0.70327 -0.68413 -0.54765 -0.46870 -0.46121 Beta occ. eigenvalues -- -0.45189 -0.40655 -0.38880 -0.37649 -0.36362 Beta occ. eigenvalues -- -0.31250 -0.25697 -0.25296 Beta virt. eigenvalues -- -0.10343 0.00436 0.08694 0.13648 0.13864 Beta virt. eigenvalues -- 0.14121 0.14726 0.16845 0.17713 0.20256 Beta virt. eigenvalues -- 0.20298 0.26473 0.28546 0.29757 0.42877 Beta virt. eigenvalues -- 0.43448 0.46372 0.47190 0.48372 0.52112 Beta virt. eigenvalues -- 0.52358 0.52641 0.53895 0.54390 0.58348 Beta virt. eigenvalues -- 0.61362 0.68241 0.69445 0.73568 0.75790 Beta virt. eigenvalues -- 0.78183 0.81499 0.83556 0.85867 0.88837 Beta virt. eigenvalues -- 0.89685 0.90776 0.92512 0.93751 0.95984 Beta virt. eigenvalues -- 0.97342 1.09738 1.14225 1.18515 1.38849 Beta virt. eigenvalues -- 1.40578 1.46742 1.48805 1.68447 1.69719 Beta virt. eigenvalues -- 1.81769 1.85780 1.87678 1.88437 2.02466 Beta virt. eigenvalues -- 2.03340 2.07646 2.14820 2.15493 2.22474 Beta virt. eigenvalues -- 2.23893 2.26278 2.48654 2.48948 2.51688 Beta virt. eigenvalues -- 2.72200 2.77399 4.14608 4.20138 4.27464 Beta virt. eigenvalues -- 4.55804 8.67531 73.38804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150758 0.374089 -0.054983 -0.006966 0.004929 -0.061083 2 C 0.374089 4.761407 0.466418 -0.031294 -0.031294 0.374089 3 C -0.054983 0.466418 5.248143 0.365534 0.365534 -0.054983 4 H -0.006966 -0.031294 0.365534 0.533018 -0.035337 0.004929 5 H 0.004929 -0.031294 0.365534 -0.035337 0.533018 -0.006966 6 C -0.061083 0.374089 -0.054983 0.004929 -0.006966 5.150758 7 H -0.002322 -0.030067 -0.003396 -0.000121 0.000286 0.352101 8 H 0.004919 -0.026250 -0.004896 -0.000037 0.004345 0.370715 9 H -0.004333 -0.027683 0.005084 -0.000157 0.000040 0.369746 10 Br -0.049532 0.178429 -0.062291 0.000793 0.000793 -0.049532 11 H 0.352101 -0.030067 -0.003396 0.000286 -0.000121 -0.002322 12 H 0.369746 -0.027683 0.005084 0.000040 -0.000157 -0.004333 13 H 0.370715 -0.026250 -0.004896 0.004345 -0.000037 0.004919 7 8 9 10 11 12 1 C -0.002322 0.004919 -0.004333 -0.049532 0.352101 0.369746 2 C -0.030067 -0.026250 -0.027683 0.178429 -0.030067 -0.027683 3 C -0.003396 -0.004896 0.005084 -0.062291 -0.003396 0.005084 4 H -0.000121 -0.000037 -0.000157 0.000793 0.000286 0.000040 5 H 0.000286 0.004345 0.000040 0.000793 -0.000121 -0.000157 6 C 0.352101 0.370715 0.369746 -0.049532 -0.002322 -0.004333 7 H 0.576516 -0.027436 -0.028591 0.004575 0.002495 -0.000084 8 H -0.027436 0.535454 -0.026179 -0.000697 -0.000089 -0.000037 9 H -0.028591 -0.026179 0.535945 -0.000420 -0.000084 0.004073 10 Br 0.004575 -0.000697 -0.000420 35.215644 0.004575 -0.000420 11 H 0.002495 -0.000089 -0.000084 0.004575 0.576516 -0.028591 12 H -0.000084 -0.000037 0.004073 -0.000420 -0.028591 0.535945 13 H -0.000089 -0.000166 -0.000037 -0.000697 -0.027436 -0.026179 13 1 C 0.370715 2 C -0.026250 3 C -0.004896 4 H 0.004345 5 H -0.000037 6 C 0.004919 7 H -0.000089 8 H -0.000166 9 H -0.000037 10 Br -0.000697 11 H -0.027436 12 H -0.026179 13 H 0.535454 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013245 0.005330 -0.007632 0.000681 -0.000007 0.002722 2 C 0.005330 -0.079435 0.023004 -0.000642 -0.000642 0.005330 3 C -0.007632 0.023004 0.902184 -0.004766 -0.004766 -0.007632 4 H 0.000681 -0.000642 -0.004766 -0.035104 0.001873 -0.000007 5 H -0.000007 -0.000642 -0.004766 0.001873 -0.035104 0.000681 6 C 0.002722 0.005330 -0.007632 -0.000007 0.000681 0.013245 7 H -0.000131 0.001713 0.000768 -0.000007 -0.000015 -0.000686 8 H -0.000002 0.000490 -0.000146 0.000004 -0.000007 -0.000313 9 H -0.000659 0.000252 0.000112 -0.000000 -0.000031 -0.002233 10 Br -0.004702 -0.049189 -0.068965 -0.000600 -0.000600 -0.004702 11 H -0.000686 0.001713 0.000768 -0.000015 -0.000007 -0.000131 12 H -0.002233 0.000252 0.000112 -0.000031 -0.000000 -0.000659 13 H -0.000313 0.000490 -0.000146 -0.000007 0.000004 -0.000002 7 8 9 10 11 12 1 C -0.000131 -0.000002 -0.000659 -0.004702 -0.000686 -0.002233 2 C 0.001713 0.000490 0.000252 -0.049189 0.001713 0.000252 3 C 0.000768 -0.000146 0.000112 -0.068965 0.000768 0.000112 4 H -0.000007 0.000004 -0.000000 -0.000600 -0.000015 -0.000031 5 H -0.000015 -0.000007 -0.000031 -0.000600 -0.000007 -0.000000 6 C -0.000686 -0.000313 -0.002233 -0.004702 -0.000131 -0.000659 7 H -0.006199 0.000319 0.001000 0.000094 -0.000269 0.000113 8 H 0.000319 -0.000874 -0.000048 -0.000188 0.000005 -0.000001 9 H 0.001000 -0.000048 0.001233 0.001284 0.000113 0.000078 10 Br 0.000094 -0.000188 0.001284 0.456741 0.000094 0.001284 11 H -0.000269 0.000005 0.000113 0.000094 -0.006199 0.001000 12 H 0.000113 -0.000001 0.000078 0.001284 0.001000 0.001233 13 H 0.000005 -0.000000 -0.000001 -0.000188 0.000319 -0.000048 13 1 C -0.000313 2 C 0.000490 3 C -0.000146 4 H -0.000007 5 H 0.000004 6 C -0.000002 7 H 0.000005 8 H -0.000000 9 H -0.000001 10 Br -0.000188 11 H 0.000319 12 H -0.000048 13 H -0.000874 Mulliken charges and spin densities: 1 2 1 C -0.448039 0.005612 2 C 0.076156 -0.091332 3 C -0.266957 0.832894 4 H 0.164968 -0.038620 5 H 0.164968 -0.038620 6 C -0.448039 0.005612 7 H 0.156133 -0.003294 8 H 0.170354 -0.000760 9 H 0.172595 0.001100 10 Br -0.241221 0.330363 11 H 0.156133 -0.003294 12 H 0.172595 0.001100 13 H 0.170354 -0.000760 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.051043 0.002657 2 C 0.076156 -0.091332 3 C 0.062978 0.755655 6 C 0.051043 0.002657 10 Br -0.241221 0.330363 APT charges: 1 1 C 0.000130 2 C 0.499713 3 C -0.114220 4 H 0.036227 5 H 0.036227 6 C 0.000130 7 H -0.017412 8 H 0.004032 9 H 0.012657 10 Br -0.456762 11 H -0.017412 12 H 0.012657 13 H 0.004032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000593 2 C 0.499713 3 C -0.041765 6 C -0.000593 10 Br -0.456762 Electronic spatial extent (au): = 738.5654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0152 Y= -0.0659 Z= 0.0000 Tot= 3.0159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4425 YY= -42.7233 ZZ= -42.9860 XY= -0.4198 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0586 YY= 0.6606 ZZ= 0.3979 XY= -0.4198 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7107 YYY= 3.3516 ZZZ= 0.0000 XYY= 8.9342 XXY= -0.5991 XXZ= 0.0000 XZZ= 9.0473 YZZ= 2.2942 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.8401 YYYY= -202.7448 ZZZZ= -222.1496 XXXY= -8.1813 XXXZ= -0.0000 YYYX= -20.3986 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -116.9456 XXZZ= -119.0469 YYZZ= -69.8908 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -7.3809 N-N= 3.266201726498D+02 E-N=-7.150847533802D+03 KE= 2.711592896882D+03 Symmetry A' KE= 2.291336538863D+03 Symmetry A" KE= 4.202563580193D+02 Symmetry A' SP= 1.000000000000D+00 Symmetry A" SP=-4.390115861445D-15 Exact polarizability: 79.061 -3.754 57.887 -0.000 0.000 53.302 Approx polarizability: 134.213 -11.945 84.377 -0.000 -0.000 73.081 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00624 7.01624 2.50357 2.34037 2 C(13) 0.00379 4.26520 1.52193 1.42272 3 C(13) 0.08303 93.34126 33.30648 31.13529 4 H(1) -0.01165 -52.05510 -18.57455 -17.36371 5 H(1) -0.01165 -52.05510 -18.57455 -17.36371 6 C(13) 0.00624 7.01624 2.50357 2.34037 7 H(1) -0.00113 -5.03591 -1.79694 -1.67980 8 H(1) -0.00041 -1.83291 -0.65403 -0.61139 9 H(1) 0.00038 1.67639 0.59818 0.55918 10 Br(79) 0.18441 207.22461 73.94289 69.12269 11 H(1) -0.00113 -5.03591 -1.79694 -1.67980 12 H(1) 0.00038 1.67639 0.59818 0.55918 13 H(1) -0.00041 -1.83291 -0.65403 -0.61139 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003172 0.004584 -0.001412 2 Atom -0.065502 0.051372 0.014130 3 Atom 0.842835 -0.409670 -0.433165 4 Atom -0.006460 -0.023244 0.029704 5 Atom -0.006460 -0.023244 0.029704 6 Atom -0.003172 0.004584 -0.001412 7 Atom -0.001693 0.003990 -0.002297 8 Atom -0.002941 -0.001016 0.003957 9 Atom -0.001440 0.003818 -0.002378 10 Atom 2.992805 -1.153137 -1.839669 11 Atom -0.001693 0.003990 -0.002297 12 Atom -0.001440 0.003818 -0.002378 13 Atom -0.002941 -0.001016 0.003957 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002278 0.002381 -0.010244 2 Atom 0.005864 0.000000 -0.000000 3 Atom 0.193082 -0.000000 0.000000 4 Atom 0.002873 -0.007023 0.051639 5 Atom 0.002873 0.007023 -0.051639 6 Atom -0.002278 -0.002381 0.010244 7 Atom 0.003612 0.002597 0.005478 8 Atom -0.000768 0.000221 0.006707 9 Atom 0.000469 0.000716 0.002739 10 Atom -1.937674 0.000000 -0.000000 11 Atom 0.003612 -0.002597 -0.005478 12 Atom 0.000469 -0.000716 -0.002739 13 Atom -0.000768 -0.000221 -0.006707 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -1.227 -0.438 -0.409 -0.0980 0.5848 0.8053 1 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.9752 0.2176 -0.0393 Bcc 0.0129 1.733 0.619 0.578 -0.1982 0.7815 -0.5916 Baa -0.0658 -8.829 -3.150 -2.945 0.9987 -0.0500 -0.0000 2 C(13) Bbb 0.0141 1.896 0.677 0.632 0.0000 0.0000 1.0000 Bcc 0.0517 6.933 2.474 2.313 0.0500 0.9987 -0.0000 Baa -0.4388 -58.877 -21.009 -19.639 -0.1490 0.9888 -0.0000 3 C(13) Bbb -0.4332 -58.127 -20.741 -19.389 -0.0000 0.0000 1.0000 Bcc 0.8719 117.004 41.750 39.028 0.9888 0.1490 -0.0000 Baa -0.0556 -29.646 -10.579 -9.889 -0.1240 0.8442 -0.5215 4 H(1) Bbb -0.0060 -3.198 -1.141 -1.067 0.9901 0.1403 -0.0082 Bcc 0.0616 32.845 11.720 10.956 -0.0663 0.5173 0.8532 Baa -0.0556 -29.646 -10.579 -9.889 -0.1240 0.8442 0.5215 5 H(1) Bbb -0.0060 -3.198 -1.141 -1.067 0.9901 0.1403 0.0082 Bcc 0.0616 32.845 11.720 10.956 0.0663 -0.5173 0.8532 Baa -0.0091 -1.227 -0.438 -0.409 0.0980 -0.5848 0.8053 6 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.9752 0.2176 0.0393 Bcc 0.0129 1.733 0.619 0.578 -0.1982 0.7815 0.5916 Baa -0.0056 -2.962 -1.057 -0.988 -0.1849 -0.4357 0.8809 7 H(1) Bbb -0.0034 -1.839 -0.656 -0.613 0.9051 -0.4248 -0.0201 Bcc 0.0090 4.801 1.713 1.602 0.3830 0.7935 0.4729 Baa -0.0059 -3.136 -1.119 -1.046 0.2499 0.7974 -0.5494 8 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.9680 -0.1926 0.1607 Bcc 0.0086 4.604 1.643 1.536 -0.0223 0.5719 0.8200 Baa -0.0035 -1.888 -0.674 -0.630 -0.2392 -0.3253 0.9149 9 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.9649 -0.1850 0.1865 Bcc 0.0049 2.631 0.939 0.878 0.1086 0.9273 0.3581 Baa -1.9177 -257.240 -91.789 -85.806 0.3671 0.9302 -0.0000 10 Br(79) Bbb -1.8397 -246.768 -88.053 -82.313 0.0000 0.0000 1.0000 Bcc 3.7574 504.008 179.843 168.119 0.9302 -0.3671 0.0000 Baa -0.0056 -2.962 -1.057 -0.988 0.1849 0.4357 0.8809 11 H(1) Bbb -0.0034 -1.839 -0.656 -0.613 0.9051 -0.4248 0.0201 Bcc 0.0090 4.801 1.713 1.602 0.3830 0.7935 -0.4729 Baa -0.0035 -1.888 -0.674 -0.630 0.2392 0.3253 0.9149 12 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.9649 -0.1850 -0.1865 Bcc 0.0049 2.631 0.939 0.878 0.1086 0.9273 -0.3581 Baa -0.0059 -3.136 -1.119 -1.046 0.2499 0.7974 0.5494 13 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.9680 -0.1926 -0.1607 Bcc 0.0086 4.604 1.643 1.536 0.0223 -0.5719 0.8200 --------------------------------------------------------------------------------- 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 --- -9.8412 -9.5875 -9.0898 -0.0091 0.0126 0.0142 Low frequencies --- 93.1162 227.7965 240.5382 Diagonal vibrational polarizability: 107.9519984 1.5751917 0.7357389 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 A' A" A' Frequencies -- 93.1155 227.7963 240.5382 Red. masses -- 7.8980 1.8120 2.6905 Frc consts -- 0.0403 0.0554 0.0917 IR Inten -- 32.6209 0.3159 6.1442 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.06 -0.02 0.15 -0.00 -0.04 -0.06 -0.08 -0.03 2 6 0.52 0.04 -0.00 0.00 0.00 -0.07 0.06 -0.08 -0.00 3 6 -0.05 0.06 0.00 -0.00 0.00 -0.08 0.30 -0.03 -0.00 4 1 -0.15 0.04 0.00 0.11 0.03 -0.10 0.49 -0.01 -0.00 5 1 -0.15 0.04 -0.00 -0.11 -0.03 -0.10 0.49 -0.01 0.00 6 6 0.26 0.06 0.02 -0.15 0.00 -0.04 -0.06 -0.08 0.03 7 1 0.23 0.28 0.08 -0.14 -0.20 0.23 -0.09 0.14 0.02 8 1 0.32 -0.02 -0.01 -0.50 0.12 -0.10 0.07 -0.21 -0.00 9 1 0.08 -0.03 -0.00 0.04 0.10 -0.22 -0.27 -0.19 0.10 10 35 -0.16 -0.04 -0.00 -0.00 -0.00 0.04 -0.04 0.05 0.00 11 1 0.23 0.28 -0.08 0.14 0.20 0.23 -0.09 0.14 -0.02 12 1 0.08 -0.03 0.00 -0.04 -0.10 -0.22 -0.27 -0.19 -0.10 13 1 0.32 -0.02 0.01 0.50 -0.12 -0.10 0.07 -0.21 0.00 4 5 6 A" A' A' Frequencies -- 245.9058 271.0476 348.5914 Red. masses -- 1.2693 1.1137 2.3315 Frc consts -- 0.0452 0.0482 0.1669 IR Inten -- 0.4545 2.4458 2.0596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.02 0.00 0.01 0.01 -0.12 -0.03 -0.11 2 6 0.00 0.00 0.03 -0.03 -0.01 0.00 0.21 0.02 -0.00 3 6 0.00 0.00 0.04 -0.08 -0.02 0.00 -0.10 0.01 0.00 4 1 -0.11 -0.04 0.06 -0.12 -0.02 0.00 -0.23 -0.00 0.00 5 1 0.11 0.04 0.06 -0.12 -0.02 -0.00 -0.23 -0.00 -0.00 6 6 0.10 -0.02 0.02 0.00 0.01 -0.01 -0.12 -0.03 0.11 7 1 0.14 -0.39 0.13 -0.03 0.35 -0.24 -0.16 0.10 0.42 8 1 -0.20 0.15 0.01 0.37 -0.16 0.02 -0.29 -0.15 -0.04 9 1 0.43 0.15 -0.10 -0.31 -0.15 0.15 -0.24 -0.09 0.07 10 35 -0.00 0.00 -0.02 0.02 0.00 -0.00 0.04 0.01 0.00 11 1 -0.14 0.39 0.13 -0.03 0.35 0.24 -0.16 0.10 -0.42 12 1 -0.43 -0.15 -0.10 -0.31 -0.15 -0.15 -0.24 -0.09 -0.07 13 1 0.20 -0.15 0.01 0.37 -0.16 -0.02 -0.29 -0.15 0.04 7 8 9 A' A" A" Frequencies -- 393.9762 408.3577 435.8298 Red. masses -- 2.3155 2.1818 1.0297 Frc consts -- 0.2118 0.2144 0.1152 IR Inten -- 0.9634 0.3603 0.0378 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.13 0.02 0.14 -0.07 -0.03 -0.00 -0.00 2 6 -0.11 0.16 0.00 -0.00 0.00 -0.14 0.00 -0.00 0.01 3 6 -0.01 0.17 -0.00 0.00 0.00 0.19 -0.00 -0.00 0.01 4 1 0.03 0.17 0.00 0.11 -0.33 0.39 0.68 0.13 -0.04 5 1 0.03 0.17 -0.00 -0.11 0.33 0.39 -0.68 -0.13 -0.04 6 6 0.06 -0.09 0.13 -0.02 -0.14 -0.07 0.03 0.00 -0.00 7 1 0.08 -0.21 0.06 -0.02 -0.16 -0.04 0.04 -0.04 -0.04 8 1 0.12 -0.33 0.00 -0.03 -0.29 -0.17 0.04 0.02 0.02 9 1 0.13 -0.05 0.47 -0.02 -0.14 0.10 0.07 0.02 0.00 10 35 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 11 1 0.08 -0.21 -0.06 0.02 0.16 -0.04 -0.04 0.04 -0.04 12 1 0.13 -0.05 -0.47 0.02 0.14 0.10 -0.07 -0.02 0.00 13 1 0.12 -0.33 -0.00 0.03 0.29 -0.17 -0.04 -0.02 0.02 10 11 12 A' A' A" Frequencies -- 739.7517 788.3470 941.0001 Red. masses -- 1.4173 3.6010 1.5776 Frc consts -- 0.4570 1.3186 0.8230 IR Inten -- 45.6987 1.1034 0.3461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.05 -0.14 0.24 -0.09 -0.07 0.06 2 6 0.03 -0.01 0.00 0.10 0.05 0.00 0.00 0.00 -0.11 3 6 -0.19 0.01 -0.00 0.00 0.25 -0.00 -0.00 0.00 -0.09 4 1 0.68 0.12 -0.03 -0.19 0.26 -0.01 0.11 -0.39 0.15 5 1 0.68 0.12 0.03 -0.19 0.26 0.01 -0.11 0.39 0.15 6 6 0.00 -0.01 -0.01 -0.05 -0.14 -0.24 0.09 0.07 0.06 7 1 -0.00 0.02 0.01 -0.05 -0.16 -0.21 0.03 0.21 0.42 8 1 -0.01 0.00 -0.01 -0.07 -0.21 -0.30 -0.15 -0.07 -0.11 9 1 -0.02 -0.02 -0.04 -0.04 -0.14 -0.21 -0.12 -0.03 0.08 10 35 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.02 -0.01 -0.05 -0.16 0.21 -0.03 -0.21 0.42 12 1 -0.02 -0.02 0.04 -0.04 -0.14 0.21 0.12 0.03 0.08 13 1 -0.01 0.00 0.01 -0.07 -0.21 0.30 0.15 0.07 -0.11 13 14 15 A" A" A' Frequencies -- 985.0528 1044.2418 1050.3008 Red. masses -- 1.2044 1.3882 1.6092 Frc consts -- 0.6886 0.8919 1.0459 IR Inten -- 0.2497 0.1484 2.9027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.04 0.08 -0.08 0.04 0.02 -0.08 -0.08 2 6 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.04 -0.08 -0.00 3 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.06 -0.01 0.14 -0.00 4 1 -0.07 0.36 -0.14 0.02 -0.22 0.07 -0.07 0.16 -0.01 5 1 0.07 -0.36 -0.14 -0.02 0.22 0.07 -0.07 0.16 0.01 6 6 0.02 0.06 -0.04 -0.08 0.08 0.04 0.02 -0.08 0.08 7 1 0.02 -0.06 0.19 0.00 -0.26 -0.27 -0.01 0.18 -0.04 8 1 -0.09 -0.29 -0.30 0.18 -0.07 0.04 0.04 0.34 0.35 9 1 -0.00 0.05 0.33 0.22 0.22 0.39 -0.06 -0.12 -0.39 10 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.06 0.19 -0.00 0.26 -0.27 -0.01 0.18 0.04 12 1 0.00 -0.05 0.33 -0.22 -0.22 0.39 -0.06 -0.12 0.39 13 1 0.09 0.29 -0.30 -0.18 0.07 0.04 0.04 0.34 -0.35 16 17 18 A' A" A' Frequencies -- 1101.4556 1293.6884 1353.1625 Red. masses -- 1.4775 2.8070 2.6917 Frc consts -- 1.0561 2.7679 2.9039 IR Inten -- 35.1620 2.8480 17.3614 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.00 0.04 0.00 -0.02 -0.10 -0.01 -0.09 -0.02 2 6 -0.12 0.02 0.00 0.00 0.00 0.36 0.02 0.35 -0.00 3 6 0.01 -0.00 0.00 -0.00 -0.00 -0.12 0.01 -0.12 0.00 4 1 -0.00 -0.02 0.00 0.10 -0.40 0.14 0.09 -0.37 0.14 5 1 -0.00 -0.02 -0.00 -0.10 0.40 0.14 0.09 -0.37 -0.14 6 6 0.11 -0.00 -0.04 -0.00 0.02 -0.10 -0.01 -0.09 0.02 7 1 0.03 0.26 0.43 0.01 -0.20 -0.01 -0.03 0.19 -0.26 8 1 -0.26 -0.08 -0.22 -0.08 -0.27 -0.31 -0.09 0.07 0.08 9 1 -0.24 -0.17 -0.12 -0.12 -0.05 0.01 0.05 -0.06 -0.36 10 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 0.03 0.26 -0.43 -0.01 0.20 -0.01 -0.03 0.19 0.26 12 1 -0.24 -0.17 0.12 0.12 0.05 0.01 0.05 -0.06 0.36 13 1 -0.26 -0.08 0.22 0.08 0.27 -0.31 -0.09 0.07 -0.08 19 20 21 A" A' A' Frequencies -- 1433.0597 1446.7032 1502.6366 Red. masses -- 1.2758 1.2570 1.1579 Frc consts -- 1.5437 1.5501 1.5404 IR Inten -- 9.9220 5.7372 12.7958 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.09 -0.03 -0.06 0.08 0.01 -0.01 -0.02 2 6 0.00 0.00 0.04 -0.00 0.04 0.00 0.01 0.03 0.00 3 6 -0.00 0.00 -0.01 0.00 -0.03 0.00 0.02 -0.11 -0.00 4 1 0.01 -0.03 0.01 -0.00 0.05 -0.05 -0.06 0.48 -0.35 5 1 -0.01 0.03 0.01 -0.00 0.05 0.05 -0.06 0.48 0.35 6 6 -0.03 -0.05 -0.09 -0.03 -0.06 -0.08 0.01 -0.01 0.02 7 1 -0.08 0.17 0.40 -0.09 0.26 0.34 0.01 0.14 -0.22 8 1 0.20 0.26 0.20 0.16 0.26 0.20 -0.24 0.03 -0.06 9 1 0.19 0.07 0.33 0.25 0.09 0.29 0.03 0.00 0.07 10 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.08 -0.17 0.40 -0.09 0.26 -0.34 0.01 0.14 0.22 12 1 -0.19 -0.07 0.33 0.25 0.09 -0.29 0.03 0.00 -0.07 13 1 -0.20 -0.26 0.20 0.16 0.26 -0.20 -0.24 0.03 0.06 22 23 24 A" A" A' Frequencies -- 1504.2528 1510.8538 1529.8654 Red. masses -- 1.0507 1.0457 1.1382 Frc consts -- 1.4008 1.4064 1.5696 IR Inten -- 0.7581 2.4211 1.4573 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.00 0.03 0.01 0.02 -0.00 -0.01 -0.02 2 6 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.08 0.00 3 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.06 -0.00 4 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.02 -0.17 0.14 5 1 0.01 -0.02 -0.01 -0.00 0.01 0.00 0.02 -0.17 -0.14 6 6 -0.02 0.04 -0.00 -0.03 -0.01 0.02 -0.00 -0.01 0.02 7 1 0.03 -0.37 0.29 -0.06 0.27 0.10 -0.04 0.40 -0.19 8 1 0.41 -0.07 0.09 0.18 -0.33 -0.11 -0.25 -0.13 -0.16 9 1 -0.19 -0.06 -0.23 0.37 0.19 -0.29 0.33 0.16 0.08 10 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.03 0.37 0.29 0.06 -0.27 0.10 -0.04 0.40 0.19 12 1 0.19 0.06 -0.23 -0.37 -0.19 -0.29 0.33 0.16 -0.08 13 1 -0.41 0.07 0.09 -0.18 0.33 -0.11 -0.25 -0.13 0.16 25 26 27 A' A" A' Frequencies -- 1530.2047 3040.3740 3045.7176 Red. masses -- 1.0555 1.0465 1.0467 Frc consts -- 1.4562 5.6995 5.7206 IR Inten -- 7.4044 8.2160 31.6326 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.03 0.01 -0.02 -0.03 -0.01 0.02 2 6 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.02 -0.15 0.11 0.00 -0.00 0.00 -0.00 0.01 0.01 5 1 0.02 -0.15 -0.11 -0.00 0.00 0.00 -0.00 0.01 -0.01 6 6 0.03 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 7 1 0.04 -0.09 -0.19 0.61 0.08 0.04 0.61 0.08 0.04 8 1 -0.30 0.34 0.08 -0.08 -0.13 0.19 -0.08 -0.13 0.19 9 1 -0.23 -0.13 0.37 -0.11 0.21 -0.00 -0.11 0.21 -0.00 10 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.04 -0.09 0.19 -0.61 -0.08 0.04 0.61 0.08 -0.04 12 1 -0.23 -0.13 -0.37 0.11 -0.21 -0.00 -0.11 0.21 0.00 13 1 -0.30 0.34 -0.08 0.08 0.13 0.19 -0.08 -0.13 -0.19 28 29 30 A" A' A" Frequencies -- 3122.4273 3125.1568 3157.7473 Red. masses -- 1.0880 1.0884 1.1047 Frc consts -- 6.2498 6.2632 6.4899 IR Inten -- 5.6338 11.9430 6.0632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.05 -0.01 0.03 -0.01 0.06 0.03 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 5 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 6 6 0.05 -0.01 -0.03 0.05 -0.01 -0.03 0.01 -0.06 0.03 7 1 -0.32 -0.05 -0.02 -0.32 -0.05 -0.03 0.00 -0.01 0.01 8 1 -0.13 -0.24 0.36 -0.14 -0.24 0.37 0.16 0.25 -0.40 9 1 -0.19 0.40 -0.01 -0.18 0.38 -0.01 -0.23 0.45 0.00 10 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.32 0.05 -0.02 -0.32 -0.05 0.03 -0.00 0.01 0.01 12 1 0.19 -0.40 -0.01 -0.18 0.38 0.01 0.23 -0.45 0.00 13 1 0.13 0.24 0.36 -0.14 -0.24 -0.37 -0.16 -0.25 -0.40 31 32 33 A' A' A" Frequencies -- 3160.0503 3174.6887 3273.1660 Red. masses -- 1.1039 1.0517 1.1189 Frc consts -- 6.4946 6.2452 7.0630 IR Inten -- 14.6341 3.5111 6.2969 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.01 -0.00 0.01 -0.06 0.00 0.00 -0.00 -0.10 4 1 0.00 -0.03 -0.05 -0.03 0.35 0.61 -0.02 0.37 0.60 5 1 0.00 -0.03 0.05 -0.03 0.35 -0.61 0.02 -0.37 0.60 6 6 0.01 -0.06 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.15 0.24 -0.38 0.02 0.02 -0.04 -0.00 -0.00 0.01 9 1 -0.24 0.46 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 10 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.24 0.46 -0.00 -0.01 0.03 0.00 -0.00 0.00 0.00 13 1 0.15 0.24 0.38 0.02 0.02 0.04 0.00 0.00 0.01 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 134.98094 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.329890 924.652479 942.665347 X 0.996580 -0.000000 -0.082628 Y 0.082628 0.000000 0.996580 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22077 0.09367 0.09188 Rotational constants (GHZ): 4.60006 1.95180 1.91451 Zero-point vibrational energy 284227.1 (Joules/Mol) 67.93191 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 133.97 327.75 346.08 353.80 389.98 (Kelvin) 501.55 566.84 587.54 627.06 1064.34 1134.26 1353.89 1417.27 1502.43 1511.15 1584.75 1861.33 1946.90 2061.85 2081.48 2161.96 2164.28 2173.78 2201.14 2201.62 4374.42 4382.11 4492.48 4496.40 4543.29 4546.61 4567.67 4709.36 Zero-point correction= 0.108256 (Hartree/Particle) Thermal correction to Energy= 0.115468 Thermal correction to Enthalpy= 0.116412 Thermal correction to Gibbs Free Energy= 0.076057 Sum of electronic and zero-point Energies= -2728.795877 Sum of electronic and thermal Energies= -2728.788666 Sum of electronic and thermal Enthalpies= -2728.787722 Sum of electronic and thermal Free Energies= -2728.828077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.457 24.911 84.934 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 27.327 Vibrational 70.680 18.949 15.617 Vibration 1 0.602 1.954 3.594 Vibration 2 0.651 1.799 1.896 Vibration 3 0.658 1.778 1.799 Vibration 4 0.660 1.770 1.760 Vibration 5 0.675 1.727 1.590 Vibration 6 0.726 1.578 1.173 Vibration 7 0.761 1.483 0.985 Vibration 8 0.773 1.452 0.932 Vibration 9 0.796 1.392 0.840 Q Log10(Q) Ln(Q) Total Bot 0.103817D-34 -34.983731 -80.553018 Total V=0 0.646708D+15 14.810708 34.102916 Vib (Bot) 0.402288D-48 -48.395463 -111.434671 Vib (Bot) 1 0.220685D+01 0.343772 0.791564 Vib (Bot) 2 0.865454D+00 -0.062756 -0.144501 Vib (Bot) 3 0.814974D+00 -0.088856 -0.204599 Vib (Bot) 4 0.795213D+00 -0.099517 -0.229145 Vib (Bot) 5 0.712635D+00 -0.147133 -0.338786 Vib (Bot) 6 0.529754D+00 -0.275926 -0.635342 Vib (Bot) 7 0.454389D+00 -0.342572 -0.788802 Vib (Bot) 8 0.433784D+00 -0.362726 -0.835208 Vib (Bot) 9 0.397961D+00 -0.400160 -0.921402 Vib (V=0) 0.250597D+02 1.398976 3.221262 Vib (V=0) 1 0.276278D+01 0.441346 1.016237 Vib (V=0) 2 0.149951D+01 0.175948 0.405135 Vib (V=0) 3 0.145613D+01 0.163200 0.375782 Vib (V=0) 4 0.143934D+01 0.158164 0.364186 Vib (V=0) 5 0.137054D+01 0.136893 0.315208 Vib (V=0) 6 0.122845D+01 0.089358 0.205753 Vib (V=0) 7 0.117563D+01 0.070269 0.161800 Vib (V=0) 8 0.116194D+01 0.065185 0.150094 Vib (V=0) 9 0.113904D+01 0.056539 0.130186 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616400D+08 7.789863 17.936821 Rotational 0.209334D+06 5.320839 12.251685 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000589 -0.000056538 -0.000070039 2 6 0.000248456 -0.000374325 -0.000130980 3 6 0.000307851 0.000253943 0.000263809 4 1 -0.000109738 -0.000001247 -0.000196627 5 1 -0.000186572 -0.000125454 0.000012595 6 6 -0.000017530 -0.000085829 -0.000020700 7 1 -0.000001100 -0.000018441 -0.000018019 8 1 -0.000008495 0.000015804 0.000051465 9 1 -0.000042471 0.000006425 -0.000006139 10 35 -0.000160741 0.000346605 0.000146735 11 1 -0.000004393 -0.000023764 -0.000009053 12 1 -0.000039684 0.000010930 -0.000013728 13 1 0.000013827 0.000051890 -0.000009320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374325 RMS 0.000138121 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000405131 RMS 0.000080920 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 --- 0.00154 0.00276 0.00412 0.00729 0.01612 Eigenvalues --- 0.04516 0.04599 0.04782 0.04868 0.05952 Eigenvalues --- 0.07097 0.07212 0.10696 0.12185 0.12708 Eigenvalues --- 0.13072 0.13560 0.14098 0.14907 0.15555 Eigenvalues --- 0.17825 0.19072 0.30077 0.30718 0.33261 Eigenvalues --- 0.33414 0.34550 0.34705 0.35168 0.35206 Eigenvalues --- 0.36710 0.36712 0.38363 Angle between quadratic step and forces= 62.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01438443 RMS(Int)= 0.00025541 Iteration 2 RMS(Cart)= 0.00034030 RMS(Int)= 0.00014081 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014081 ClnCor: largest displacement from symmetrization is 6.05D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87135 0.00010 0.00000 -0.00366 -0.00366 2.86769 R2 2.07671 0.00002 0.00000 0.00052 0.00052 2.07722 R3 2.06463 0.00004 0.00000 -0.00021 -0.00021 2.06442 R4 2.06520 0.00005 0.00000 -0.00010 -0.00010 2.06510 R5 2.69872 0.00007 0.00000 -0.01827 -0.01827 2.68045 R6 2.87135 0.00010 0.00000 -0.00366 -0.00366 2.86769 R7 4.21869 0.00041 0.00000 0.09145 0.09145 4.31014 R8 2.05086 0.00001 0.00000 -0.00008 -0.00008 2.05078 R9 2.05086 0.00001 0.00000 -0.00008 -0.00008 2.05078 R10 2.07671 0.00002 0.00000 0.00052 0.00052 2.07722 R11 2.06520 0.00005 0.00000 -0.00010 -0.00010 2.06510 R12 2.06463 0.00004 0.00000 -0.00021 -0.00021 2.06442 A1 1.90061 0.00001 0.00000 -0.00095 -0.00095 1.89966 A2 1.94082 -0.00000 0.00000 0.00046 0.00046 1.94127 A3 1.94517 -0.00001 0.00000 0.00108 0.00108 1.94624 A4 1.88987 -0.00000 0.00000 -0.00131 -0.00131 1.88856 A5 1.89119 0.00001 0.00000 0.00021 0.00021 1.89141 A6 1.89476 -0.00000 0.00000 0.00044 0.00044 1.89520 A7 2.03503 0.00005 0.00000 0.01427 0.01373 2.04876 A8 2.00228 -0.00008 0.00000 0.00742 0.00681 2.00909 A9 1.79254 0.00003 0.00000 -0.01247 -0.01233 1.78021 A10 2.03503 0.00005 0.00000 0.01427 0.01373 2.04876 A11 1.74220 -0.00008 0.00000 -0.02892 -0.02872 1.71348 A12 1.79254 0.00003 0.00000 -0.01247 -0.01233 1.78021 A13 2.10745 -0.00015 0.00000 0.00040 0.00035 2.10780 A14 2.10745 -0.00015 0.00000 0.00040 0.00035 2.10780 A15 2.05478 0.00030 0.00000 0.00197 0.00192 2.05670 A16 1.90061 0.00001 0.00000 -0.00095 -0.00095 1.89966 A17 1.94517 -0.00001 0.00000 0.00108 0.00108 1.94624 A18 1.94082 -0.00000 0.00000 0.00046 0.00046 1.94127 A19 1.89119 0.00001 0.00000 0.00021 0.00021 1.89141 A20 1.88987 -0.00000 0.00000 -0.00131 -0.00131 1.88856 A21 1.89476 -0.00000 0.00000 0.00044 0.00044 1.89520 D1 1.30995 0.00004 0.00000 0.04519 0.04523 1.35518 D2 -1.15840 0.00000 0.00000 -0.00973 -0.00976 -1.16816 D3 -3.08890 -0.00002 0.00000 0.00906 0.00905 -3.07985 D4 -2.89218 0.00004 0.00000 0.04325 0.04329 -2.84889 D5 0.92266 0.00000 0.00000 -0.01167 -0.01170 0.91096 D6 -1.00784 -0.00002 0.00000 0.00712 0.00711 -1.00073 D7 -0.77541 0.00003 0.00000 0.04487 0.04492 -0.73050 D8 3.03943 -0.00001 0.00000 -0.01005 -0.01008 3.02935 D9 1.10893 -0.00003 0.00000 0.00874 0.00873 1.11766 D10 0.43293 -0.00001 0.00000 -0.03591 -0.03604 0.39688 D11 -2.88856 0.00002 0.00000 -0.01741 -0.01754 -2.90610 D12 2.88856 -0.00002 0.00000 0.01741 0.01754 2.90610 D13 -0.43293 0.00001 0.00000 0.03591 0.03604 -0.39688 D14 -1.48085 -0.00001 0.00000 -0.00925 -0.00925 -1.49010 D15 1.48085 0.00001 0.00000 0.00925 0.00925 1.49010 D16 1.15840 -0.00000 0.00000 0.00973 0.00976 1.16816 D17 -3.03943 0.00001 0.00000 0.01005 0.01008 -3.02935 D18 -0.92266 -0.00000 0.00000 0.01167 0.01170 -0.91096 D19 -1.30995 -0.00004 0.00000 -0.04519 -0.04523 -1.35518 D20 0.77541 -0.00003 0.00000 -0.04487 -0.04492 0.73050 D21 2.89218 -0.00004 0.00000 -0.04325 -0.04329 2.84889 D22 3.08890 0.00002 0.00000 -0.00906 -0.00905 3.07985 D23 -1.10893 0.00003 0.00000 -0.00874 -0.00873 -1.11766 D24 1.00784 0.00002 0.00000 -0.00712 -0.00711 1.00073 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.041094 0.001800 NO RMS Displacement 0.014390 0.001200 NO Predicted change in Energy=-2.336070D-05 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5175 -DE/DX = 0.0001 ! ! R2 R(1,11) 1.0992 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0928 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.4184 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.5175 -DE/DX = 0.0001 ! ! R7 R(2,10) 2.2808 -DE/DX = 0.0004 ! ! R8 R(3,4) 1.0852 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0852 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0992 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0928 -DE/DX = 0.0001 ! ! R12 R(6,9) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,11) 108.8426 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.2267 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.5115 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.2066 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.3697 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.587 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.385 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.1125 -DE/DX = -0.0001 ! ! A9 A(1,2,10) 101.9985 -DE/DX = 0.0 ! ! A10 A(3,2,6) 117.385 -DE/DX = 0.0 ! ! A11 A(3,2,10) 98.1752 -DE/DX = -0.0001 ! ! A12 A(6,2,10) 101.9985 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7681 -DE/DX = -0.0002 ! ! A14 A(2,3,5) 120.7681 -DE/DX = -0.0002 ! ! A15 A(4,3,5) 117.8403 -DE/DX = 0.0003 ! ! A16 A(2,6,7) 108.8426 -DE/DX = 0.0 ! ! A17 A(2,6,8) 111.5115 -DE/DX = 0.0 ! ! A18 A(2,6,9) 111.2267 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.3697 -DE/DX = 0.0 ! ! A20 A(7,6,9) 108.2066 -DE/DX = 0.0 ! ! A21 A(8,6,9) 108.587 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 77.646 -DE/DX = 0.0 ! ! D2 D(11,1,2,6) -66.9307 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -176.4624 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -163.2292 -DE/DX = 0.0 ! ! D5 D(12,1,2,6) 52.1941 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -57.3376 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -41.8544 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) 173.5689 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) 64.0372 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 22.7397 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -166.5073 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 166.5073 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) -22.7397 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -85.3765 -DE/DX = 0.0 ! ! D15 D(10,2,3,5) 85.3765 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) 66.9307 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) -173.5689 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -52.1941 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -77.646 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) 41.8544 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 163.2292 -DE/DX = 0.0 ! ! D22 D(10,2,6,7) 176.4624 -DE/DX = 0.0 ! ! D23 D(10,2,6,8) -64.0372 -DE/DX = 0.0 ! ! D24 D(10,2,6,9) 57.3376 -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 0.118654D+01 0.301588D+01 0.100599D+02 x 0.625617D+00 0.159016D+01 0.530420D+01 y -0.950989D+00 -0.241717D+01 -0.806282D+01 z -0.334815D+00 -0.851014D+00 -0.283868D+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 0.634169D+02 0.939741D+01 0.104560D+02 aniso 0.246725D+02 0.365609D+01 0.406794D+01 xx 0.669496D+02 0.992090D+01 0.110385D+02 yx -0.114097D+02 -0.169074D+01 -0.188121D+01 yy 0.679656D+02 0.100715D+02 0.112060D+02 zx -0.176159D+01 -0.261041D+00 -0.290447D+00 zy 0.451515D+01 0.669077D+00 0.744448D+00 zz 0.553355D+02 0.819987D+01 0.912359D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.02484866 -0.03370896 0.03329865 6 1.53761820 2.33118989 -0.56955455 6 4.18525022 2.23562855 -0.05571984 1 5.18072825 0.44312000 -0.01150733 1 5.30736414 3.95170656 -0.01150733 6 0.19927607 4.79899429 0.03329865 1 -0.03969725 4.94934608 2.09072365 1 1.29041476 6.42795253 -0.61552410 1 -1.66909860 4.86841649 -0.84251354 35 1.62262391 2.32812177 -4.78738805 1 -0.22434206 -0.16644138 2.09072365 1 -1.84366923 0.03174502 -0.84251354 1 0.99571272 -1.73709134 -0.61552410 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.118654D+01 0.301588D+01 0.100599D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.118654D+01 0.301588D+01 0.100599D+02 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 0.634169D+02 0.939741D+01 0.104560D+02 aniso 0.246725D+02 0.365609D+01 0.406794D+01 xx 0.580553D+02 0.860291D+01 0.957203D+01 yx -0.171564D+00 -0.254231D-01 -0.282870D-01 yy 0.533081D+02 0.789945D+01 0.878932D+01 zx 0.421029D+01 0.623900D+00 0.694183D+00 zy -0.151963D+00 -0.225185D-01 -0.250552D-01 zz 0.788872D+02 0.116899D+02 0.130067D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\UB3LYP\6-31G(d)\C4H8Br1(2)\BESSELMAN\26-Jul -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G( d) Freq\\C4H8Br\\0,2\C,0.0254682778,-0.0008877659,-0.0123358913\C,0.07 17523081,-0.1058336979,1.5027817098\C,1.3290705549,0.1632442279,2.1242 536437\H,2.0666040941,0.7914429511,1.6351568446\H,1.5071533763,-0.1129 457121,3.1585701629\C,-0.7451153356,-1.2465865592,2.0860032517\H,-0.29 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WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 7 minutes 41.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 38.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 07:17:25 2020.