Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509998/Gau-1179.inp" -scrdir="/scratch/webmo-13362/509998/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1180. 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 tertiary radical Cs -------------------------- 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 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 Br 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 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 1.49719 B2 1.49719 B3 1.09491 B4 1.10218 B5 1.09682 B6 1.43197 B7 2.16319 B8 1.08693 B9 1.08693 B10 1.09491 B11 1.09682 B12 1.10218 A1 118.4287 A2 112.10695 A3 110.37142 A4 111.45755 A5 119.92667 A6 108.39041 A7 116.49235 A8 116.49235 A9 112.10695 A10 111.45755 A11 110.37142 D1 168.29858 D2 -72.34834 D3 46.20198 D4 -165.0616 D5 82.41834 D6 -166.39888 D7 -28.76444 D8 -168.29858 D9 -46.20198 D10 72.34834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4972 estimate D2E/DX2 ! ! R2 R(1,11) 1.0949 estimate D2E/DX2 ! ! R3 R(1,12) 1.0968 estimate D2E/DX2 ! ! R4 R(1,13) 1.1022 estimate D2E/DX2 ! ! R5 R(2,3) 1.4972 estimate D2E/DX2 ! ! R6 R(2,7) 1.432 estimate D2E/DX2 ! ! R7 R(3,4) 1.0949 estimate D2E/DX2 ! ! R8 R(3,5) 1.1022 estimate D2E/DX2 ! ! R9 R(3,6) 1.0968 estimate D2E/DX2 ! ! R10 R(7,8) 2.1632 estimate D2E/DX2 ! ! R11 R(7,9) 1.0869 estimate D2E/DX2 ! ! R12 R(7,10) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,11) 112.1069 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.4576 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.3714 estimate D2E/DX2 ! ! A4 A(11,1,12) 108.6929 estimate D2E/DX2 ! ! A5 A(11,1,13) 107.1422 estimate D2E/DX2 ! ! A6 A(12,1,13) 106.8366 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4287 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.9267 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.9267 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.1069 estimate D2E/DX2 ! ! A11 A(2,3,5) 110.3714 estimate D2E/DX2 ! ! A12 A(2,3,6) 111.4576 estimate D2E/DX2 ! ! A13 A(4,3,5) 107.1422 estimate D2E/DX2 ! ! A14 A(4,3,6) 108.6929 estimate D2E/DX2 ! ! A15 A(5,3,6) 106.8366 estimate D2E/DX2 ! ! A16 A(2,7,8) 108.3904 estimate D2E/DX2 ! ! A17 A(2,7,9) 116.4923 estimate D2E/DX2 ! ! A18 A(2,7,10) 116.4923 estimate D2E/DX2 ! ! A19 A(8,7,9) 99.5641 estimate D2E/DX2 ! ! A20 A(8,7,10) 99.5641 estimate D2E/DX2 ! ! A21 A(9,7,10) 113.1321 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -168.2986 estimate D2E/DX2 ! ! D2 D(11,1,2,7) 26.6398 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -46.202 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 148.7364 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 72.3483 estimate D2E/DX2 ! ! D6 D(13,1,2,7) -92.7133 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 168.2986 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -72.3483 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 46.202 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -26.6398 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 92.7133 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -148.7364 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 82.4183 estimate D2E/DX2 ! ! D14 D(1,2,7,9) -166.3989 estimate D2E/DX2 ! ! D15 D(1,2,7,10) -28.7644 estimate D2E/DX2 ! ! D16 D(3,2,7,8) -82.4183 estimate D2E/DX2 ! ! D17 D(3,2,7,9) 28.7644 estimate D2E/DX2 ! ! D18 D(3,2,7,10) 166.3989 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= 61 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 1.497194 3 6 0 1.316648 0.000000 2.209956 4 1 0 1.206122 0.205736 3.279670 5 1 0 1.803212 -0.984600 2.117081 6 1 0 2.005837 0.736794 1.779654 7 6 0 -1.199097 -0.319916 2.211593 8 35 0 -1.376602 -2.473214 2.317347 9 1 0 -1.208306 -0.085607 3.272926 10 1 0 -2.136829 -0.085607 1.714428 11 1 0 -0.993335 0.205736 -0.412055 12 1 0 0.706511 0.736794 -0.401229 13 1 0 0.313311 -0.984600 -0.383675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497194 0.000000 3 C 2.572444 1.497194 0.000000 4 H 3.500471 2.162008 1.094912 0.000000 5 H 2.950092 2.145989 1.102183 1.767775 0.000000 6 H 2.780902 2.155466 1.096817 1.780904 1.765817 7 C 2.536005 1.431972 2.536005 2.683687 3.076458 8 Br 3.658131 2.946943 3.658131 3.843605 3.516717 9 H 3.489897 2.149548 2.740918 2.431952 3.348643 10 H 2.740918 2.149548 3.489897 3.702727 4.061310 11 H 1.094912 2.162008 3.500471 4.297261 3.953999 12 H 1.096817 2.155466 2.780902 3.752419 3.241579 13 H 1.102183 2.145989 2.950092 3.953999 2.910942 6 7 8 9 10 6 H 0.000000 7 C 3.402177 0.000000 8 Br 4.694056 2.163189 0.000000 9 H 3.638259 1.086929 2.577232 0.000000 10 H 4.224013 1.086929 2.577232 1.814131 0.000000 11 H 3.752419 2.683687 3.843605 3.702727 2.431952 12 H 2.538601 3.402177 4.694056 4.224013 3.638259 13 H 3.241579 3.076458 3.516717 4.061310 3.348643 11 12 13 11 H 0.000000 12 H 1.780904 0.000000 13 H 1.767775 1.765817 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 -1.324438 -1.561652 1.286222 2 6 0 -1.324438 -0.795346 0.000000 3 6 0 -1.324438 -1.561652 -1.286222 4 1 0 -1.530174 -0.919191 -2.148630 5 1 0 -0.339838 -2.027189 -1.455471 6 1 0 -2.061232 -2.373967 -1.269301 7 6 0 -1.004522 0.600432 -0.000000 8 35 0 1.148776 0.807053 -0.000000 9 1 0 -1.238831 1.151564 -0.907066 10 1 0 -1.238831 1.151564 0.907066 11 1 0 -1.530174 -0.919191 2.148630 12 1 0 -2.061232 -2.373967 1.269301 13 1 0 -0.339838 -2.027189 1.455471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7785385 1.4996609 1.3811574 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 310.4389943425 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= 7.53D-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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -2728.91259383 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -- -482.87149 -61.83377 -56.35485 -56.35086 -56.35072 Alpha occ. eigenvalues -- -10.23653 -10.22739 -10.19433 -10.19432 -8.54528 Alpha occ. eigenvalues -- -6.49930 -6.48669 -6.48630 -2.61450 -2.61131 Alpha occ. eigenvalues -- -2.61100 -2.60129 -2.60129 -0.83613 -0.74455 Alpha occ. eigenvalues -- -0.70927 -0.68059 -0.55421 -0.47636 -0.46525 Alpha occ. eigenvalues -- -0.45159 -0.40215 -0.39363 -0.38135 -0.36770 Alpha occ. eigenvalues -- -0.35509 -0.25972 -0.25657 -0.20150 Alpha virt. eigenvalues -- -0.00001 0.08030 0.12486 0.12621 0.14161 Alpha virt. eigenvalues -- 0.14848 0.16050 0.17217 0.19983 0.20619 Alpha virt. eigenvalues -- 0.28023 0.29606 0.30373 0.43414 0.45426 Alpha virt. eigenvalues -- 0.47503 0.48468 0.48847 0.50210 0.51309 Alpha virt. eigenvalues -- 0.51751 0.52908 0.53353 0.56858 0.61011 Alpha virt. eigenvalues -- 0.62981 0.65420 0.73205 0.74029 0.76213 Alpha virt. eigenvalues -- 0.76625 0.81048 0.85342 0.86285 0.87125 Alpha virt. eigenvalues -- 0.89682 0.91485 0.93277 0.94185 0.96232 Alpha virt. eigenvalues -- 1.02840 1.13797 1.20963 1.36456 1.37036 Alpha virt. eigenvalues -- 1.44491 1.45854 1.61653 1.70808 1.79695 Alpha virt. eigenvalues -- 1.81394 1.85818 1.96850 1.98056 2.02817 Alpha virt. eigenvalues -- 2.07290 2.10243 2.22187 2.23094 2.25305 Alpha virt. eigenvalues -- 2.27119 2.44798 2.45560 2.52441 2.76372 Alpha virt. eigenvalues -- 2.78696 4.08762 4.26470 4.27065 4.45496 Alpha virt. eigenvalues -- 8.64452 72.92087 Beta occ. eigenvalues -- -482.87068 -61.83327 -56.35314 -56.35047 -56.35036 Beta occ. eigenvalues -- -10.23718 -10.21653 -10.19498 -10.19497 -8.54398 Beta occ. eigenvalues -- -6.49603 -6.48600 -6.48565 -2.61216 -2.60942 Beta occ. eigenvalues -- -2.60913 -2.60084 -2.60084 -0.82093 -0.73759 Beta occ. eigenvalues -- -0.70737 -0.67252 -0.54193 -0.47350 -0.46055 Beta occ. eigenvalues -- -0.43582 -0.39705 -0.39242 -0.37722 -0.36413 Beta occ. eigenvalues -- -0.33924 -0.25482 -0.25222 Beta virt. eigenvalues -- -0.09633 0.02361 0.08267 0.12530 0.12696 Beta virt. eigenvalues -- 0.14393 0.15018 0.16741 0.17555 0.20643 Beta virt. eigenvalues -- 0.21580 0.28587 0.30069 0.30817 0.43952 Beta virt. eigenvalues -- 0.46731 0.48112 0.49190 0.49268 0.51014 Beta virt. eigenvalues -- 0.51888 0.52147 0.53642 0.54329 0.57591 Beta virt. eigenvalues -- 0.61792 0.63231 0.65977 0.73719 0.75567 Beta virt. eigenvalues -- 0.76429 0.77242 0.82225 0.85381 0.87237 Beta virt. eigenvalues -- 0.87573 0.89877 0.91696 0.93595 0.94497 Beta virt. eigenvalues -- 0.96491 1.03561 1.14195 1.22377 1.36995 Beta virt. eigenvalues -- 1.38787 1.45747 1.46473 1.62028 1.70600 Beta virt. eigenvalues -- 1.80035 1.81955 1.86816 1.98424 1.98543 Beta virt. eigenvalues -- 2.03154 2.08648 2.11390 2.22357 2.24179 Beta virt. eigenvalues -- 2.25325 2.27359 2.46184 2.47073 2.54984 Beta virt. eigenvalues -- 2.76952 2.79248 4.09707 4.26458 4.27022 Beta virt. eigenvalues -- 4.47217 8.64768 72.92278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135281 0.393231 -0.067311 0.004715 -0.000836 -0.004570 2 C 0.393231 4.874058 0.393231 -0.027547 -0.036762 -0.031949 3 C -0.067311 0.393231 5.135281 0.368031 0.361659 0.366810 4 H 0.004715 -0.027547 0.368031 0.550983 -0.028326 -0.027284 5 H -0.000836 -0.036762 0.361659 -0.028326 0.549734 -0.032690 6 H -0.004570 -0.031949 0.366810 -0.027284 -0.032690 0.562628 7 C -0.057624 0.463872 -0.057624 -0.005829 -0.002376 0.004421 8 Br -0.000851 -0.062092 -0.000851 -0.000405 0.004963 -0.000040 9 H 0.005702 -0.030890 -0.008807 0.005584 0.000005 0.000024 10 H -0.008807 -0.030890 0.005702 0.000026 -0.000128 -0.000148 11 H 0.368031 -0.027547 0.004715 -0.000167 -0.000110 0.000026 12 H 0.366810 -0.031949 -0.004570 0.000026 -0.000456 0.004545 13 H 0.361659 -0.036762 -0.000836 -0.000110 0.002799 -0.000456 7 8 9 10 11 12 1 C -0.057624 -0.000851 0.005702 -0.008807 0.368031 0.366810 2 C 0.463872 -0.062092 -0.030890 -0.030890 -0.027547 -0.031949 3 C -0.057624 -0.000851 -0.008807 0.005702 0.004715 -0.004570 4 H -0.005829 -0.000405 0.005584 0.000026 -0.000167 0.000026 5 H -0.002376 0.004963 0.000005 -0.000128 -0.000110 -0.000456 6 H 0.004421 -0.000040 0.000024 -0.000148 0.000026 0.004545 7 C 5.120872 0.157831 0.365205 0.365205 -0.005829 0.004421 8 Br 0.157831 35.203826 -0.034790 -0.034790 -0.000405 -0.000040 9 H 0.365205 -0.034790 0.539735 -0.033185 0.000026 -0.000148 10 H 0.365205 -0.034790 -0.033185 0.539735 0.005584 0.000024 11 H -0.005829 -0.000405 0.000026 0.005584 0.550983 -0.027284 12 H 0.004421 -0.000040 -0.000148 0.000024 -0.027284 0.562628 13 H -0.002376 0.004963 -0.000128 0.000005 -0.028326 -0.032690 13 1 C 0.361659 2 C -0.036762 3 C -0.000836 4 H -0.000110 5 H 0.002799 6 H -0.000456 7 C -0.002376 8 Br 0.004963 9 H -0.000128 10 H 0.000005 11 H -0.028326 12 H -0.032690 13 H 0.549734 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.060402 -0.015401 0.001730 0.000037 -0.000676 0.001045 2 C -0.015401 0.866844 -0.015401 -0.003762 -0.022434 -0.009883 3 C 0.001730 -0.015401 -0.060402 0.004549 0.002694 0.007170 4 H 0.000037 -0.003762 0.004549 0.007172 -0.005907 0.002491 5 H -0.000676 -0.022434 0.002694 -0.005907 0.082564 -0.011307 6 H 0.001045 -0.009883 0.007170 0.002491 -0.011307 0.025229 7 C -0.000569 0.046500 -0.000569 0.000885 -0.001924 0.000015 8 Br -0.001064 -0.047386 -0.001064 -0.000826 0.004661 -0.000275 9 H 0.000060 -0.004558 0.000914 0.000531 -0.000440 0.000122 10 H 0.000914 -0.004558 0.000060 0.000053 -0.000089 0.000031 11 H 0.004549 -0.003762 0.000037 0.000011 -0.000100 0.000084 12 H 0.007170 -0.009883 0.001045 0.000084 -0.000967 0.001750 13 H 0.002694 -0.022434 -0.000676 -0.000100 0.003399 -0.000967 7 8 9 10 11 12 1 C -0.000569 -0.001064 0.000060 0.000914 0.004549 0.007170 2 C 0.046500 -0.047386 -0.004558 -0.004558 -0.003762 -0.009883 3 C -0.000569 -0.001064 0.000914 0.000060 0.000037 0.001045 4 H 0.000885 -0.000826 0.000531 0.000053 0.000011 0.000084 5 H -0.001924 0.004661 -0.000440 -0.000089 -0.000100 -0.000967 6 H 0.000015 -0.000275 0.000122 0.000031 0.000084 0.001750 7 C -0.058775 -0.071734 0.007472 0.007472 0.000885 0.000015 8 Br -0.071734 0.418631 -0.008612 -0.008612 -0.000826 -0.000275 9 H 0.007472 -0.008612 0.008306 0.001471 0.000053 0.000031 10 H 0.007472 -0.008612 0.001471 0.008306 0.000531 0.000122 11 H 0.000885 -0.000826 0.000053 0.000531 0.007172 0.002491 12 H 0.000015 -0.000275 0.000031 0.000122 0.002491 0.025229 13 H -0.001924 0.004661 -0.000089 -0.000440 -0.005907 -0.011307 13 1 C 0.002694 2 C -0.022434 3 C -0.000676 4 H -0.000100 5 H 0.003399 6 H -0.000967 7 C -0.001924 8 Br 0.004661 9 H -0.000089 10 H -0.000440 11 H -0.005907 12 H -0.011307 13 H 0.082564 Mulliken charges and spin densities: 1 2 1 C -0.495430 -0.059913 2 C 0.191995 0.753883 3 C -0.495430 -0.059913 4 H 0.160302 0.005216 5 H 0.182524 0.049473 6 H 0.158683 0.015506 7 C -0.350170 -0.072249 8 Br -0.237318 0.287279 9 H 0.191668 0.005262 10 H 0.191668 0.005262 11 H 0.160302 0.005216 12 H 0.158683 0.015506 13 H 0.182524 0.049473 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.006079 0.010282 2 C 0.191995 0.753883 3 C 0.006079 0.010282 7 C 0.033165 -0.061725 8 Br -0.237318 0.287279 Electronic spatial extent (au): = 883.8212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8545 Y= -1.4317 Z= -0.0000 Tot= 3.1934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2912 YY= -42.9313 ZZ= -43.2021 XY= -0.7848 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8163 YY= 0.5436 ZZ= 0.2728 XY= -0.7848 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.1010 YYY= 18.8276 ZZZ= -0.0000 XYY= 6.0936 XXY= 6.5605 XXZ= -0.0000 XZZ= 7.9169 YZZ= 7.8111 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.4788 YYYY= -399.5999 ZZZZ= -227.5631 XXXY= -139.1940 XXXZ= 0.0000 YYYX= -142.5589 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -134.6926 XXZZ= -112.3537 YYZZ= -104.4898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -51.0314 N-N= 3.104389943425D+02 E-N=-7.118551675848D+03 KE= 2.711652362742D+03 Symmetry A' KE= 2.291363249179D+03 Symmetry A" KE= 4.202891135635D+02 Symmetry A' SP= 1.000000000000D+00 Symmetry A" SP=-8.429970046672D-15 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01883 -21.16493 -7.55217 -7.05986 2 C(13) 0.09460 106.34996 37.94831 35.47453 3 C(13) -0.01883 -21.16493 -7.55217 -7.05986 4 H(1) 0.00274 12.26129 4.37513 4.08993 5 H(1) 0.02153 96.21934 34.33345 32.09532 6 H(1) 0.00781 34.92309 12.46143 11.64909 7 C(13) 0.01772 19.92361 7.10924 6.64580 8 Br(79) 0.16710 187.77665 67.00338 62.63555 9 H(1) 0.00326 14.54949 5.19162 4.85319 10 H(1) 0.00326 14.54949 5.19162 4.85319 11 H(1) 0.00274 12.26129 4.37513 4.08993 12 H(1) 0.00781 34.92309 12.46143 11.64909 13 H(1) 0.02153 96.21934 34.33345 32.09532 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001439 -0.003626 0.005065 2 Atom 0.804744 -0.385565 -0.419179 3 Atom -0.001439 -0.003626 0.005065 4 Atom -0.005647 -0.007533 0.013180 5 Atom -0.002508 0.000013 0.002494 6 Atom -0.005271 0.005157 0.000115 7 Atom -0.039284 0.036732 0.002551 8 Atom 2.755179 -1.191330 -1.563849 9 Atom -0.003019 0.010970 -0.007952 10 Atom -0.003019 0.010970 -0.007952 11 Atom -0.005647 -0.007533 0.013180 12 Atom -0.005271 0.005157 0.000115 13 Atom -0.002508 0.000013 0.002494 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002304 0.002196 -0.011504 2 Atom -0.203667 0.000000 0.000000 3 Atom -0.002304 -0.002196 0.011504 4 Atom 0.000500 0.001107 0.002467 5 Atom -0.004128 -0.004095 0.008723 6 Atom 0.004119 0.003398 0.009559 7 Atom -0.004265 -0.000000 0.000000 8 Atom 1.314736 -0.000000 -0.000000 9 Atom 0.000517 0.002040 -0.008080 10 Atom 0.000517 -0.002040 0.008080 11 Atom 0.000500 -0.001107 -0.002467 12 Atom 0.004119 -0.003398 -0.009559 13 Atom -0.004128 0.004095 -0.008723 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0116 -1.559 -0.556 -0.520 0.0659 0.8255 0.5605 1 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 0.9771 0.0605 -0.2040 Bcc 0.0137 1.833 0.654 0.611 0.2024 -0.5611 0.8026 Baa -0.4194 -56.286 -20.084 -18.775 0.1641 0.9864 -0.0000 2 C(13) Bbb -0.4192 -56.250 -20.071 -18.763 0.0000 0.0000 1.0000 Bcc 0.8386 112.536 40.156 37.538 0.9864 -0.1641 0.0000 Baa -0.0116 -1.559 -0.556 -0.520 0.0659 0.8255 -0.5605 3 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 0.9771 0.0605 0.2040 Bcc 0.0137 1.833 0.654 0.611 -0.2024 0.5611 0.8026 Baa -0.0079 -4.207 -1.501 -1.403 -0.1668 0.9803 -0.1060 4 H(1) Bbb -0.0057 -3.017 -1.077 -1.006 0.9841 0.1589 -0.0787 Bcc 0.0135 7.224 2.578 2.410 0.0603 0.1175 0.9912 Baa -0.0076 -4.063 -1.450 -1.355 0.1339 0.7765 -0.6158 5 H(1) Bbb -0.0047 -2.516 -0.898 -0.839 0.9217 0.1307 0.3653 Bcc 0.0123 6.580 2.348 2.195 -0.3641 0.6164 0.6982 Baa -0.0073 -3.897 -1.390 -1.300 -0.2847 -0.5225 0.8037 6 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 0.9207 -0.3825 0.0775 Bcc 0.0140 7.470 2.665 2.492 0.2669 0.7620 0.5900 Baa -0.0395 -5.303 -1.892 -1.769 0.9984 0.0558 0.0000 7 C(13) Bbb 0.0026 0.342 0.122 0.114 -0.0000 -0.0000 1.0000 Bcc 0.0370 4.961 1.770 1.655 -0.0558 0.9984 0.0000 Baa -1.5892 -213.172 -76.065 -71.107 -0.2897 0.9571 0.0000 8 Br(79) Bbb -1.5638 -209.770 -74.851 -69.972 0.0000 -0.0000 1.0000 Bcc 3.1531 422.942 150.916 141.078 0.9571 0.2897 -0.0000 Baa -0.0115 -6.110 -2.180 -2.038 -0.2409 0.3339 0.9113 9 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.9705 0.0956 0.2215 Bcc 0.0140 7.445 2.657 2.483 -0.0132 0.9377 -0.3471 Baa -0.0115 -6.110 -2.180 -2.038 0.2409 -0.3339 0.9113 10 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.9705 0.0956 -0.2215 Bcc 0.0140 7.445 2.657 2.483 -0.0132 0.9377 0.3471 Baa -0.0079 -4.207 -1.501 -1.403 -0.1668 0.9803 0.1060 11 H(1) Bbb -0.0057 -3.017 -1.077 -1.006 0.9841 0.1589 0.0787 Bcc 0.0135 7.224 2.578 2.410 -0.0603 -0.1175 0.9912 Baa -0.0073 -3.897 -1.390 -1.300 0.2847 0.5225 0.8037 12 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 0.9207 -0.3825 -0.0775 Bcc 0.0140 7.470 2.665 2.492 0.2669 0.7620 -0.5900 Baa -0.0076 -4.063 -1.450 -1.355 0.1339 0.7765 0.6158 13 H(1) Bbb -0.0047 -2.516 -0.898 -0.839 0.9217 0.1307 -0.3653 Bcc 0.0123 6.580 2.348 2.195 0.3641 -0.6164 0.6982 --------------------------------------------------------------------------------- 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 -0.000014829 -0.000016905 -0.000000556 2 6 0.000035484 -0.000002376 -0.000021141 3 6 -0.000006571 -0.000016905 0.000013306 4 1 0.000002843 0.000002250 -0.000004681 5 1 -0.000010828 0.000007059 0.000000266 6 1 0.000004898 0.000009074 -0.000002605 7 6 -0.000011232 0.000012002 0.000006692 8 35 -0.000003254 -0.000015402 0.000001939 9 1 -0.000006688 0.000001410 -0.000009846 10 1 0.000005474 0.000001410 0.000010569 11 1 0.000005470 0.000002250 -0.000000272 12 1 0.000004623 0.000009074 -0.000003067 13 1 -0.000005388 0.000007059 0.000009395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035484 RMS 0.000010388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017685 RMS 0.000006435 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00803 0.00803 0.01190 0.01666 0.06524 Eigenvalues --- 0.07051 0.07051 0.07335 0.07335 0.08079 Eigenvalues --- 0.09693 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22159 Eigenvalues --- 0.24173 0.24239 0.32673 0.32673 0.33442 Eigenvalues --- 0.33442 0.34037 0.34037 0.34251 0.34251 Eigenvalues --- 0.35170 0.35170 0.40707 RFO step: Lambda=-1.08555347D-08 EMin= 8.03061081D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.03D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82929 -0.00001 0.00000 -0.00002 -0.00002 2.82927 R2 2.06908 -0.00000 0.00000 -0.00001 -0.00001 2.06907 R3 2.07268 0.00001 0.00000 0.00003 0.00003 2.07271 R4 2.08282 -0.00001 0.00000 -0.00003 -0.00003 2.08279 R5 2.82929 -0.00001 0.00000 -0.00002 -0.00002 2.82927 R6 2.70603 0.00002 0.00000 0.00004 0.00004 2.70608 R7 2.06908 -0.00000 0.00000 -0.00001 -0.00001 2.06907 R8 2.08282 -0.00001 0.00000 -0.00003 -0.00003 2.08279 R9 2.07268 0.00001 0.00000 0.00003 0.00003 2.07271 R10 4.08784 0.00002 0.00000 0.00017 0.00017 4.08801 R11 2.05400 -0.00001 0.00000 -0.00003 -0.00003 2.05397 R12 2.05400 -0.00001 0.00000 -0.00003 -0.00003 2.05397 A1 1.95664 0.00000 0.00000 0.00002 0.00002 1.95665 A2 1.94530 -0.00000 0.00000 -0.00001 -0.00001 1.94529 A3 1.92634 -0.00001 0.00000 -0.00004 -0.00004 1.92630 A4 1.89705 -0.00000 0.00000 -0.00003 -0.00003 1.89702 A5 1.86998 0.00000 0.00000 0.00002 0.00002 1.87000 A6 1.86465 0.00001 0.00000 0.00004 0.00004 1.86469 A7 2.06697 0.00002 0.00000 0.00007 0.00007 2.06704 A8 2.09312 -0.00001 0.00000 -0.00003 -0.00003 2.09309 A9 2.09312 -0.00001 0.00000 -0.00003 -0.00003 2.09309 A10 1.95664 0.00000 0.00000 0.00002 0.00002 1.95665 A11 1.92634 -0.00001 0.00000 -0.00004 -0.00004 1.92630 A12 1.94530 -0.00000 0.00000 -0.00001 -0.00001 1.94529 A13 1.86998 0.00000 0.00000 0.00002 0.00002 1.87000 A14 1.89705 -0.00000 0.00000 -0.00003 -0.00003 1.89702 A15 1.86465 0.00001 0.00000 0.00004 0.00004 1.86469 A16 1.89177 0.00000 0.00000 0.00002 0.00002 1.89179 A17 2.03317 0.00000 0.00000 0.00002 0.00002 2.03320 A18 2.03317 0.00000 0.00000 0.00002 0.00002 2.03320 A19 1.73772 -0.00000 0.00000 0.00001 0.00001 1.73773 A20 1.73772 -0.00000 0.00000 0.00001 0.00001 1.73773 A21 1.97453 -0.00001 0.00000 -0.00007 -0.00007 1.97446 D1 -2.93736 0.00000 0.00000 0.00012 0.00012 -2.93725 D2 0.46495 0.00000 0.00000 0.00004 0.00004 0.46499 D3 -0.80638 -0.00000 0.00000 0.00009 0.00009 -0.80629 D4 2.59594 -0.00000 0.00000 0.00001 0.00001 2.59595 D5 1.26272 0.00000 0.00000 0.00011 0.00011 1.26283 D6 -1.61815 0.00000 0.00000 0.00003 0.00003 -1.61812 D7 2.93736 -0.00000 0.00000 -0.00012 -0.00012 2.93725 D8 -1.26272 -0.00000 0.00000 -0.00011 -0.00011 -1.26283 D9 0.80638 0.00000 0.00000 -0.00009 -0.00009 0.80629 D10 -0.46495 -0.00000 0.00000 -0.00004 -0.00004 -0.46499 D11 1.61815 -0.00000 0.00000 -0.00003 -0.00003 1.61812 D12 -2.59594 0.00000 0.00000 -0.00001 -0.00001 -2.59595 D13 1.43847 0.00000 0.00000 0.00005 0.00005 1.43852 D14 -2.90421 0.00000 0.00000 0.00008 0.00008 -2.90413 D15 -0.50203 -0.00000 0.00000 0.00002 0.00002 -0.50202 D16 -1.43847 -0.00000 0.00000 -0.00005 -0.00005 -1.43852 D17 0.50203 0.00000 0.00000 -0.00002 -0.00002 0.50202 D18 2.90421 -0.00000 0.00000 -0.00008 -0.00008 2.90413 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-5.427766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4972 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4972 -DE/DX = 0.0 ! ! R6 R(2,7) 1.432 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(7,8) 2.1632 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,11) 112.1069 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.4576 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.3714 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.6929 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.1422 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.8366 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4287 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9267 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.9267 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.1069 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.3714 -DE/DX = 0.0 ! ! A12 A(2,3,6) 111.4576 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.1422 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.6929 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.8366 -DE/DX = 0.0 ! ! A16 A(2,7,8) 108.3904 -DE/DX = 0.0 ! ! A17 A(2,7,9) 116.4923 -DE/DX = 0.0 ! ! A18 A(2,7,10) 116.4923 -DE/DX = 0.0 ! ! A19 A(8,7,9) 99.5641 -DE/DX = 0.0 ! ! A20 A(8,7,10) 99.5641 -DE/DX = 0.0 ! ! A21 A(9,7,10) 113.1321 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -168.2986 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 26.6398 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -46.202 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 148.7364 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 72.3483 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -92.7133 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 168.2986 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -72.3483 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 46.202 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -26.6398 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 92.7133 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -148.7364 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 82.4183 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -166.3989 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) -28.7644 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -82.4183 -DE/DX = 0.0 ! ! D17 D(3,2,7,9) 28.7644 -DE/DX = 0.0 ! ! D18 D(3,2,7,10) 166.3989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.497194 3 6 0 1.316648 0.000000 2.209956 4 1 0 1.206122 0.205736 3.279670 5 1 0 1.803212 -0.984600 2.117081 6 1 0 2.005837 0.736794 1.779654 7 6 0 -1.199097 -0.319916 2.211593 8 35 0 -1.376602 -2.473214 2.317347 9 1 0 -1.208306 -0.085607 3.272926 10 1 0 -2.136829 -0.085607 1.714428 11 1 0 -0.993336 0.205736 -0.412055 12 1 0 0.706511 0.736794 -0.401229 13 1 0 0.313311 -0.984600 -0.383675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497194 0.000000 3 C 2.572444 1.497194 0.000000 4 H 3.500471 2.162008 1.094912 0.000000 5 H 2.950092 2.145989 1.102183 1.767775 0.000000 6 H 2.780902 2.155466 1.096817 1.780904 1.765817 7 C 2.536005 1.431972 2.536005 2.683687 3.076458 8 Br 3.658131 2.946943 3.658131 3.843605 3.516717 9 H 3.489897 2.149548 2.740918 2.431952 3.348643 10 H 2.740918 2.149548 3.489897 3.702727 4.061310 11 H 1.094912 2.162008 3.500471 4.297261 3.953999 12 H 1.096817 2.155466 2.780902 3.752419 3.241579 13 H 1.102183 2.145989 2.950092 3.953999 2.910942 6 7 8 9 10 6 H 0.000000 7 C 3.402177 0.000000 8 Br 4.694056 2.163189 0.000000 9 H 3.638259 1.086929 2.577232 0.000000 10 H 4.224013 1.086929 2.577232 1.814131 0.000000 11 H 3.752419 2.683687 3.843605 3.702727 2.431952 12 H 2.538601 3.402177 4.694056 4.224013 3.638259 13 H 3.241579 3.076458 3.516717 4.061310 3.348643 11 12 13 11 H 0.000000 12 H 1.780904 0.000000 13 H 1.767775 1.765817 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 -1.324438 -1.561652 1.286222 2 6 0 -1.324438 -0.795346 0.000000 3 6 0 -1.324438 -1.561652 -1.286222 4 1 0 -1.530174 -0.919191 -2.148630 5 1 0 -0.339838 -2.027189 -1.455471 6 1 0 -2.061232 -2.373967 -1.269301 7 6 0 -1.004522 0.600432 0.000000 8 35 0 1.148776 0.807053 -0.000000 9 1 0 -1.238831 1.151564 -0.907066 10 1 0 -1.238831 1.151564 0.907066 11 1 0 -1.530174 -0.919191 2.148630 12 1 0 -2.061232 -2.373967 1.269301 13 1 0 -0.339838 -2.027189 1.455471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7785385 1.4996609 1.3811574 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 Br,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,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=1.49719434 B2=1.49719434 B3=1.09491198 B4=1.10218285 B5=1.09681688 B6=1.43197202 B7=2.16318918 B8=1.08692911 B9=1.08692911 B10=1.09491198 B11=1.09681688 B12=1.10218285 A1=118.42869686 A2=112.10694845 A3=110.37142254 A4=111.4575502 A5=119.92666789 A6=108.3904132 A7=116.49234638 A8=116.49234638 A9=112.10694845 A10=111.4575502 A11=110.37142254 D1=168.29858178 D2=-72.34833649 D3=46.20198422 D4=-165.06160386 D5=82.41833837 D6=-166.39888041 D7=-28.76444286 D8=-168.29858178 D9=-46.20198422 D10=72.34833649 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\UB3LYP\6-31G(d)\C4H8Br1(2)\BESSELMAN\26-Jul -2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8Br tertiary radical Cs\\0,2\C,0.,0.,0.\C,0.,0.,1.497194336\C,1.3166480363,0.00000 00014,2.2099557466\H,1.2061218518,0.2057355365,3.2796702401\H,1.803211 8852,-0.9845998872,2.1170809718\H,2.0058374696,0.7367938779,1.77965354 32\C,-1.1990967796,-0.3199155909,2.211592542\Br,-1.3766024102,-2.47321 42728,2.3173468963\H,-1.208306421,-0.0856073229,3.2729264699\H,-2.1368 290936,-0.0856073239,1.7144279498\H,-0.9933355015,0.2057355343,-0.4120 55478\H,0.7065109436,0.7367938766,-0.401228548\H,0.3133109141,-0.98459 98887,-0.383674828\\Version=ES64L-G16RevC.01\State=2-A'\HF=-2728.91259 38\S2=0.758546\S2-1=0.\S2A=0.750034\RMSD=7.910e-09\RMSF=1.039e-05\Dipo le=0.4838891,1.1230622,-0.2882916\Quadrupole=0.3513874,-0.6069306,0.25 55432,-0.5012397,-0.0885242,0.2986287\PG=CS [SG(C2Br1),X(C2H8)]\\@ The archive entry for this job was punched. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 20.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:00:30 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-13362/509998/Gau-1180.chk" -------------------------- C4H8Br tertiary radical Cs -------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.497194336 C,0,1.3166480363,0.0000000014,2.2099557466 H,0,1.2061218518,0.2057355365,3.2796702401 H,0,1.8032118852,-0.9845998872,2.1170809718 H,0,2.0058374696,0.7367938779,1.7796535432 C,0,-1.1990967796,-0.3199155909,2.211592542 Br,0,-1.3766024102,-2.4732142728,2.3173468963 H,0,-1.208306421,-0.0856073229,3.2729264699 H,0,-2.1368290936,-0.0856073239,1.7144279498 H,0,-0.9933355015,0.2057355343,-0.412055478 H,0,0.7065109436,0.7367938766,-0.401228548 H,0,0.3133109141,-0.9845998887,-0.383674828 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4972 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1022 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4972 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.432 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0949 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0968 calculate D2E/DX2 analytically ! ! R10 R(7,8) 2.1632 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 112.1069 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.4576 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.3714 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 108.6929 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.1422 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 106.8366 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4287 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.9267 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.9267 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.1069 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.3714 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 111.4576 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.1422 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.6929 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.8366 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 108.3904 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 116.4923 calculate D2E/DX2 analytically ! ! A18 A(2,7,10) 116.4923 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 99.5641 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 99.5641 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 113.1321 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -168.2986 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) 26.6398 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -46.202 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 148.7364 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 72.3483 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) -92.7133 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 168.2986 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -72.3483 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 46.202 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -26.6398 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 92.7133 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -148.7364 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 82.4183 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -166.3989 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) -28.7644 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) -82.4183 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,9) 28.7644 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,10) 166.3989 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.497194 3 6 0 1.316648 0.000000 2.209956 4 1 0 1.206122 0.205736 3.279670 5 1 0 1.803212 -0.984600 2.117081 6 1 0 2.005837 0.736794 1.779654 7 6 0 -1.199097 -0.319916 2.211593 8 35 0 -1.376602 -2.473214 2.317347 9 1 0 -1.208306 -0.085607 3.272926 10 1 0 -2.136829 -0.085607 1.714428 11 1 0 -0.993336 0.205736 -0.412055 12 1 0 0.706511 0.736794 -0.401229 13 1 0 0.313311 -0.984600 -0.383675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497194 0.000000 3 C 2.572444 1.497194 0.000000 4 H 3.500471 2.162008 1.094912 0.000000 5 H 2.950092 2.145989 1.102183 1.767775 0.000000 6 H 2.780902 2.155466 1.096817 1.780904 1.765817 7 C 2.536005 1.431972 2.536005 2.683687 3.076458 8 Br 3.658131 2.946943 3.658131 3.843605 3.516717 9 H 3.489897 2.149548 2.740918 2.431952 3.348643 10 H 2.740918 2.149548 3.489897 3.702727 4.061310 11 H 1.094912 2.162008 3.500471 4.297261 3.953999 12 H 1.096817 2.155466 2.780902 3.752419 3.241579 13 H 1.102183 2.145989 2.950092 3.953999 2.910942 6 7 8 9 10 6 H 0.000000 7 C 3.402177 0.000000 8 Br 4.694056 2.163189 0.000000 9 H 3.638259 1.086929 2.577232 0.000000 10 H 4.224013 1.086929 2.577232 1.814131 0.000000 11 H 3.752419 2.683687 3.843605 3.702727 2.431952 12 H 2.538601 3.402177 4.694056 4.224013 3.638259 13 H 3.241579 3.076458 3.516717 4.061310 3.348643 11 12 13 11 H 0.000000 12 H 1.780904 0.000000 13 H 1.767775 1.765817 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 -1.324438 -1.561652 1.286222 2 6 0 -1.324438 -0.795346 -0.000000 3 6 0 -1.324438 -1.561652 -1.286222 4 1 0 -1.530174 -0.919191 -2.148630 5 1 0 -0.339838 -2.027189 -1.455471 6 1 0 -2.061232 -2.373967 -1.269301 7 6 0 -1.004522 0.600432 -0.000000 8 35 0 1.148776 0.807053 0.000000 9 1 0 -1.238831 1.151564 -0.907066 10 1 0 -1.238831 1.151564 0.907066 11 1 0 -1.530174 -0.919191 2.148630 12 1 0 -2.061232 -2.373967 1.269301 13 1 0 -0.339838 -2.027189 1.455471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7785385 1.4996609 1.3811574 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 310.4389943425 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= 7.53D-04 NBF= 67 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/509998/Gau-1180.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 = 0.7585 S= 0.5043 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) = -2728.91259383 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 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 0.19683542D+02 **** Warning!!: The largest beta MO coefficient is 0.19683541D+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=27340888. 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= 1.65D+02 6.80D+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= 2.54D+01 7.89D-01. 27 vectors produced by pass 2 Test12= 1.80D-14 3.70D-09 XBig12= 1.25D+00 2.01D-01. 27 vectors produced by pass 3 Test12= 1.80D-14 3.70D-09 XBig12= 2.93D-02 3.40D-02. 27 vectors produced by pass 4 Test12= 1.80D-14 3.70D-09 XBig12= 3.53D-04 2.78D-03. 27 vectors produced by pass 5 Test12= 1.80D-14 3.70D-09 XBig12= 1.65D-06 1.79D-04. 19 vectors produced by pass 6 Test12= 1.80D-14 3.70D-09 XBig12= 5.93D-09 1.05D-05. 4 vectors produced by pass 7 Test12= 1.80D-14 3.70D-09 XBig12= 1.64D-11 4.61D-07. 3 vectors produced by pass 8 Test12= 1.80D-14 3.70D-09 XBig12= 6.43D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 188 with 27 vectors. Isotropic polarizability for W= 0.000000 63.73 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 -- -482.87149 -61.83377 -56.35485 -56.35086 -56.35072 Alpha occ. eigenvalues -- -10.23653 -10.22739 -10.19433 -10.19432 -8.54528 Alpha occ. eigenvalues -- -6.49930 -6.48669 -6.48630 -2.61450 -2.61131 Alpha occ. eigenvalues -- -2.61100 -2.60129 -2.60129 -0.83613 -0.74455 Alpha occ. eigenvalues -- -0.70927 -0.68059 -0.55421 -0.47636 -0.46525 Alpha occ. eigenvalues -- -0.45159 -0.40215 -0.39363 -0.38135 -0.36770 Alpha occ. eigenvalues -- -0.35509 -0.25972 -0.25657 -0.20150 Alpha virt. eigenvalues -- -0.00001 0.08030 0.12486 0.12621 0.14161 Alpha virt. eigenvalues -- 0.14848 0.16050 0.17217 0.19983 0.20619 Alpha virt. eigenvalues -- 0.28023 0.29606 0.30373 0.43414 0.45426 Alpha virt. eigenvalues -- 0.47503 0.48468 0.48847 0.50210 0.51309 Alpha virt. eigenvalues -- 0.51751 0.52908 0.53353 0.56858 0.61011 Alpha virt. eigenvalues -- 0.62981 0.65420 0.73205 0.74029 0.76213 Alpha virt. eigenvalues -- 0.76625 0.81048 0.85342 0.86285 0.87125 Alpha virt. eigenvalues -- 0.89682 0.91485 0.93277 0.94185 0.96232 Alpha virt. eigenvalues -- 1.02840 1.13797 1.20963 1.36456 1.37036 Alpha virt. eigenvalues -- 1.44491 1.45854 1.61653 1.70808 1.79695 Alpha virt. eigenvalues -- 1.81394 1.85818 1.96850 1.98056 2.02817 Alpha virt. eigenvalues -- 2.07290 2.10243 2.22187 2.23094 2.25305 Alpha virt. eigenvalues -- 2.27119 2.44798 2.45560 2.52441 2.76372 Alpha virt. eigenvalues -- 2.78696 4.08762 4.26470 4.27065 4.45496 Alpha virt. eigenvalues -- 8.64452 72.92087 Beta occ. eigenvalues -- -482.87068 -61.83327 -56.35314 -56.35047 -56.35036 Beta occ. eigenvalues -- -10.23718 -10.21653 -10.19498 -10.19497 -8.54398 Beta occ. eigenvalues -- -6.49603 -6.48600 -6.48565 -2.61216 -2.60942 Beta occ. eigenvalues -- -2.60913 -2.60084 -2.60084 -0.82093 -0.73759 Beta occ. eigenvalues -- -0.70737 -0.67252 -0.54193 -0.47350 -0.46055 Beta occ. eigenvalues -- -0.43582 -0.39705 -0.39242 -0.37722 -0.36413 Beta occ. eigenvalues -- -0.33924 -0.25482 -0.25222 Beta virt. eigenvalues -- -0.09633 0.02361 0.08267 0.12530 0.12696 Beta virt. eigenvalues -- 0.14393 0.15018 0.16741 0.17555 0.20643 Beta virt. eigenvalues -- 0.21580 0.28587 0.30069 0.30817 0.43952 Beta virt. eigenvalues -- 0.46731 0.48112 0.49190 0.49268 0.51014 Beta virt. eigenvalues -- 0.51888 0.52147 0.53642 0.54329 0.57591 Beta virt. eigenvalues -- 0.61792 0.63231 0.65977 0.73719 0.75567 Beta virt. eigenvalues -- 0.76429 0.77242 0.82225 0.85381 0.87237 Beta virt. eigenvalues -- 0.87573 0.89877 0.91696 0.93595 0.94497 Beta virt. eigenvalues -- 0.96491 1.03561 1.14195 1.22377 1.36995 Beta virt. eigenvalues -- 1.38787 1.45747 1.46473 1.62028 1.70600 Beta virt. eigenvalues -- 1.80035 1.81955 1.86816 1.98424 1.98543 Beta virt. eigenvalues -- 2.03154 2.08648 2.11389 2.22357 2.24179 Beta virt. eigenvalues -- 2.25325 2.27359 2.46184 2.47073 2.54984 Beta virt. eigenvalues -- 2.76952 2.79248 4.09707 4.26458 4.27022 Beta virt. eigenvalues -- 4.47217 8.64768 72.92278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135281 0.393231 -0.067311 0.004715 -0.000836 -0.004570 2 C 0.393231 4.874058 0.393231 -0.027547 -0.036762 -0.031949 3 C -0.067311 0.393231 5.135281 0.368031 0.361659 0.366810 4 H 0.004715 -0.027547 0.368031 0.550983 -0.028326 -0.027284 5 H -0.000836 -0.036762 0.361659 -0.028326 0.549735 -0.032690 6 H -0.004570 -0.031949 0.366810 -0.027284 -0.032690 0.562628 7 C -0.057624 0.463872 -0.057624 -0.005829 -0.002376 0.004421 8 Br -0.000851 -0.062092 -0.000851 -0.000405 0.004963 -0.000040 9 H 0.005702 -0.030890 -0.008807 0.005584 0.000005 0.000024 10 H -0.008807 -0.030890 0.005702 0.000026 -0.000128 -0.000148 11 H 0.368031 -0.027547 0.004715 -0.000167 -0.000110 0.000026 12 H 0.366810 -0.031949 -0.004570 0.000026 -0.000456 0.004545 13 H 0.361659 -0.036762 -0.000836 -0.000110 0.002799 -0.000456 7 8 9 10 11 12 1 C -0.057624 -0.000851 0.005702 -0.008807 0.368031 0.366810 2 C 0.463872 -0.062092 -0.030890 -0.030890 -0.027547 -0.031949 3 C -0.057624 -0.000851 -0.008807 0.005702 0.004715 -0.004570 4 H -0.005829 -0.000405 0.005584 0.000026 -0.000167 0.000026 5 H -0.002376 0.004963 0.000005 -0.000128 -0.000110 -0.000456 6 H 0.004421 -0.000040 0.000024 -0.000148 0.000026 0.004545 7 C 5.120872 0.157831 0.365205 0.365205 -0.005829 0.004421 8 Br 0.157831 35.203826 -0.034790 -0.034790 -0.000405 -0.000040 9 H 0.365205 -0.034790 0.539735 -0.033185 0.000026 -0.000148 10 H 0.365205 -0.034790 -0.033185 0.539735 0.005584 0.000024 11 H -0.005829 -0.000405 0.000026 0.005584 0.550983 -0.027284 12 H 0.004421 -0.000040 -0.000148 0.000024 -0.027284 0.562628 13 H -0.002376 0.004963 -0.000128 0.000005 -0.028326 -0.032690 13 1 C 0.361659 2 C -0.036762 3 C -0.000836 4 H -0.000110 5 H 0.002799 6 H -0.000456 7 C -0.002376 8 Br 0.004963 9 H -0.000128 10 H 0.000005 11 H -0.028326 12 H -0.032690 13 H 0.549735 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.060401 -0.015401 0.001730 0.000037 -0.000676 0.001045 2 C -0.015401 0.866844 -0.015401 -0.003762 -0.022434 -0.009883 3 C 0.001730 -0.015401 -0.060401 0.004549 0.002694 0.007170 4 H 0.000037 -0.003762 0.004549 0.007172 -0.005907 0.002491 5 H -0.000676 -0.022434 0.002694 -0.005907 0.082564 -0.011307 6 H 0.001045 -0.009883 0.007170 0.002491 -0.011307 0.025229 7 C -0.000569 0.046500 -0.000569 0.000885 -0.001924 0.000015 8 Br -0.001064 -0.047386 -0.001064 -0.000826 0.004661 -0.000275 9 H 0.000060 -0.004558 0.000914 0.000531 -0.000440 0.000122 10 H 0.000914 -0.004558 0.000060 0.000053 -0.000089 0.000031 11 H 0.004549 -0.003762 0.000037 0.000011 -0.000100 0.000084 12 H 0.007170 -0.009883 0.001045 0.000084 -0.000967 0.001750 13 H 0.002694 -0.022434 -0.000676 -0.000100 0.003399 -0.000967 7 8 9 10 11 12 1 C -0.000569 -0.001064 0.000060 0.000914 0.004549 0.007170 2 C 0.046500 -0.047386 -0.004558 -0.004558 -0.003762 -0.009883 3 C -0.000569 -0.001064 0.000914 0.000060 0.000037 0.001045 4 H 0.000885 -0.000826 0.000531 0.000053 0.000011 0.000084 5 H -0.001924 0.004661 -0.000440 -0.000089 -0.000100 -0.000967 6 H 0.000015 -0.000275 0.000122 0.000031 0.000084 0.001750 7 C -0.058775 -0.071734 0.007472 0.007472 0.000885 0.000015 8 Br -0.071734 0.418631 -0.008612 -0.008612 -0.000826 -0.000275 9 H 0.007472 -0.008612 0.008306 0.001471 0.000053 0.000031 10 H 0.007472 -0.008612 0.001471 0.008306 0.000531 0.000122 11 H 0.000885 -0.000826 0.000053 0.000531 0.007172 0.002491 12 H 0.000015 -0.000275 0.000031 0.000122 0.002491 0.025229 13 H -0.001924 0.004661 -0.000089 -0.000440 -0.005907 -0.011307 13 1 C 0.002694 2 C -0.022434 3 C -0.000676 4 H -0.000100 5 H 0.003399 6 H -0.000967 7 C -0.001924 8 Br 0.004661 9 H -0.000089 10 H -0.000440 11 H -0.005907 12 H -0.011307 13 H 0.082564 Mulliken charges and spin densities: 1 2 1 C -0.495430 -0.059913 2 C 0.191995 0.753883 3 C -0.495430 -0.059913 4 H 0.160302 0.005216 5 H 0.182524 0.049473 6 H 0.158683 0.015506 7 C -0.350171 -0.072249 8 Br -0.237318 0.287280 9 H 0.191668 0.005262 10 H 0.191668 0.005262 11 H 0.160302 0.005216 12 H 0.158683 0.015506 13 H 0.182524 0.049473 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.006079 0.010282 2 C 0.191995 0.753883 3 C 0.006079 0.010282 7 C 0.033165 -0.061726 8 Br -0.237318 0.287280 APT charges: 1 1 C 0.041089 2 C 0.013084 3 C 0.041089 4 H -0.011478 5 H -0.001924 6 H -0.011207 7 C 0.420675 8 Br -0.446613 9 H -0.010054 10 H -0.010054 11 H -0.011478 12 H -0.011207 13 H -0.001924 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016480 2 C 0.013084 3 C 0.016480 7 C 0.400568 8 Br -0.446613 Electronic spatial extent (au): = 883.8212 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8545 Y= -1.4317 Z= 0.0000 Tot= 3.1934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2912 YY= -42.9313 ZZ= -43.2021 XY= -0.7848 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8163 YY= 0.5436 ZZ= 0.2728 XY= -0.7848 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.1010 YYY= 18.8277 ZZZ= -0.0000 XYY= 6.0936 XXY= 6.5605 XXZ= 0.0000 XZZ= 7.9169 YZZ= 7.8111 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.4788 YYYY= -399.5999 ZZZZ= -227.5631 XXXY= -139.1940 XXXZ= -0.0000 YYYX= -142.5589 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -134.6926 XXZZ= -112.3537 YYZZ= -104.4898 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -51.0314 N-N= 3.104389943425D+02 E-N=-7.118551681663D+03 KE= 2.711652364640D+03 Symmetry A' KE= 2.291363250559D+03 Symmetry A" KE= 4.202891140815D+02 Symmetry A' SP= 1.000000000000D+00 Symmetry A" SP= 1.035849466098D-14 Exact polarizability: 71.170 16.955 66.015 0.000 0.000 53.999 Approx polarizability: 114.075 22.523 91.294 -0.000 -0.000 73.538 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01883 -21.16490 -7.55216 -7.05985 2 C(13) 0.09460 106.34997 37.94831 35.47453 3 C(13) -0.01883 -21.16490 -7.55216 -7.05985 4 H(1) 0.00274 12.26126 4.37512 4.08992 5 H(1) 0.02153 96.21932 34.33345 32.09531 6 H(1) 0.00781 34.92305 12.46141 11.64907 7 C(13) 0.01772 19.92355 7.10922 6.64578 8 Br(79) 0.16710 187.77646 67.00331 62.63548 9 H(1) 0.00326 14.54947 5.19161 4.85318 10 H(1) 0.00326 14.54947 5.19161 4.85318 11 H(1) 0.00274 12.26126 4.37512 4.08992 12 H(1) 0.00781 34.92305 12.46141 11.64907 13 H(1) 0.02153 96.21932 34.33345 32.09531 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001439 -0.003626 0.005065 2 Atom 0.804744 -0.385565 -0.419179 3 Atom -0.001439 -0.003626 0.005065 4 Atom -0.005647 -0.007533 0.013180 5 Atom -0.002508 0.000013 0.002494 6 Atom -0.005271 0.005157 0.000115 7 Atom -0.039284 0.036733 0.002551 8 Atom 2.755181 -1.191331 -1.563850 9 Atom -0.003019 0.010970 -0.007952 10 Atom -0.003019 0.010970 -0.007952 11 Atom -0.005647 -0.007533 0.013180 12 Atom -0.005271 0.005157 0.000115 13 Atom -0.002508 0.000013 0.002494 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002304 0.002196 -0.011504 2 Atom -0.203667 -0.000000 0.000000 3 Atom -0.002304 -0.002196 0.011504 4 Atom 0.000500 0.001107 0.002467 5 Atom -0.004128 -0.004095 0.008723 6 Atom 0.004119 0.003398 0.009559 7 Atom -0.004265 -0.000000 0.000000 8 Atom 1.314737 0.000000 -0.000000 9 Atom 0.000517 0.002040 -0.008080 10 Atom 0.000517 -0.002040 0.008080 11 Atom 0.000500 -0.001107 -0.002467 12 Atom 0.004119 -0.003398 -0.009559 13 Atom -0.004128 0.004095 -0.008723 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0116 -1.559 -0.556 -0.520 0.0659 0.8255 0.5605 1 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 0.9771 0.0605 -0.2040 Bcc 0.0137 1.833 0.654 0.611 0.2024 -0.5611 0.8026 Baa -0.4194 -56.286 -20.084 -18.775 0.1641 0.9864 -0.0000 2 C(13) Bbb -0.4192 -56.250 -20.071 -18.763 0.0000 0.0000 1.0000 Bcc 0.8386 112.536 40.156 37.538 0.9864 -0.1641 -0.0000 Baa -0.0116 -1.559 -0.556 -0.520 0.0659 0.8255 -0.5605 3 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 0.9771 0.0605 0.2040 Bcc 0.0137 1.833 0.654 0.611 -0.2024 0.5611 0.8026 Baa -0.0079 -4.207 -1.501 -1.403 -0.1668 0.9803 -0.1060 4 H(1) Bbb -0.0057 -3.017 -1.077 -1.006 0.9841 0.1589 -0.0787 Bcc 0.0135 7.224 2.578 2.410 0.0603 0.1175 0.9912 Baa -0.0076 -4.063 -1.450 -1.355 0.1339 0.7765 -0.6158 5 H(1) Bbb -0.0047 -2.516 -0.898 -0.839 0.9217 0.1307 0.3653 Bcc 0.0123 6.580 2.348 2.195 -0.3641 0.6164 0.6982 Baa -0.0073 -3.897 -1.390 -1.300 -0.2847 -0.5225 0.8037 6 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 0.9207 -0.3825 0.0775 Bcc 0.0140 7.470 2.665 2.492 0.2669 0.7620 0.5900 Baa -0.0395 -5.304 -1.892 -1.769 0.9984 0.0558 0.0000 7 C(13) Bbb 0.0026 0.342 0.122 0.114 -0.0000 -0.0000 1.0000 Bcc 0.0370 4.961 1.770 1.655 -0.0558 0.9984 0.0000 Baa -1.5892 -213.172 -76.065 -71.107 -0.2897 0.9571 0.0000 8 Br(79) Bbb -1.5638 -209.771 -74.851 -69.972 0.0000 -0.0000 1.0000 Bcc 3.1531 422.943 150.916 141.079 0.9571 0.2897 0.0000 Baa -0.0115 -6.110 -2.180 -2.038 -0.2409 0.3339 0.9113 9 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.9705 0.0956 0.2215 Bcc 0.0140 7.445 2.657 2.483 -0.0132 0.9377 -0.3471 Baa -0.0115 -6.110 -2.180 -2.038 0.2409 -0.3339 0.9113 10 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.9705 0.0956 -0.2215 Bcc 0.0140 7.445 2.657 2.483 -0.0132 0.9377 0.3471 Baa -0.0079 -4.207 -1.501 -1.403 -0.1668 0.9803 0.1060 11 H(1) Bbb -0.0057 -3.017 -1.077 -1.006 0.9841 0.1589 0.0787 Bcc 0.0135 7.224 2.578 2.410 -0.0603 -0.1175 0.9912 Baa -0.0073 -3.897 -1.390 -1.300 0.2847 0.5225 0.8037 12 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 0.9207 -0.3825 -0.0775 Bcc 0.0140 7.470 2.665 2.492 0.2669 0.7620 -0.5900 Baa -0.0076 -4.063 -1.450 -1.355 0.1339 0.7765 0.6158 13 H(1) Bbb -0.0047 -2.516 -0.898 -0.839 0.9217 0.1307 -0.3653 Bcc 0.0123 6.580 2.348 2.195 0.3641 -0.6164 0.6982 --------------------------------------------------------------------------------- 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 --- -4.4818 -0.0197 -0.0051 -0.0023 5.0377 5.6040 Low frequencies --- 83.0475 88.8695 90.7965 Diagonal vibrational polarizability: 31.9401750 19.9208130 3.3830108 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 -- 83.0431 88.8674 90.7960 Red. masses -- 1.6983 1.3306 1.3731 Frc consts -- 0.0069 0.0062 0.0067 IR Inten -- 0.2974 5.7990 0.5476 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.02 0.06 0.05 0.01 -0.09 -0.04 0.01 2 6 0.00 -0.00 -0.05 -0.02 0.04 0.00 0.00 -0.00 0.03 3 6 -0.14 -0.04 -0.02 0.06 0.05 -0.01 0.09 0.04 0.01 4 1 0.11 -0.02 -0.06 -0.28 0.00 0.03 0.47 0.12 -0.02 5 1 -0.29 -0.38 0.07 0.21 0.42 -0.16 -0.01 -0.25 0.23 6 1 -0.41 0.19 -0.03 0.35 -0.20 0.08 -0.15 0.25 -0.18 7 6 -0.00 -0.00 -0.09 0.01 0.04 0.00 -0.00 -0.00 0.09 8 35 0.00 0.00 0.03 -0.02 -0.04 -0.00 0.00 0.00 -0.03 9 1 0.03 -0.03 -0.12 -0.00 0.04 0.00 -0.03 0.04 0.13 10 1 -0.03 0.03 -0.12 -0.00 0.04 -0.00 0.03 -0.04 0.13 11 1 -0.11 0.02 -0.06 -0.28 0.00 -0.03 -0.47 -0.12 -0.02 12 1 0.41 -0.19 -0.03 0.35 -0.20 -0.08 0.15 -0.25 -0.18 13 1 0.29 0.38 0.07 0.21 0.42 0.16 0.01 0.25 0.23 4 5 6 A' A' A' Frequencies -- 143.1382 257.3860 372.4452 Red. masses -- 2.2859 6.9657 2.3475 Frc consts -- 0.0276 0.2719 0.1919 IR Inten -- 1.7740 59.1600 11.2689 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 -0.01 -0.03 0.02 0.03 0.00 0.10 0.15 2 6 0.03 0.08 0.00 0.20 -0.03 0.00 0.13 -0.13 0.00 3 6 0.15 0.07 0.01 -0.03 0.02 -0.03 0.00 0.10 -0.15 4 1 0.50 0.10 -0.05 -0.07 0.10 0.03 -0.02 0.36 0.05 5 1 0.07 -0.18 0.26 -0.14 -0.13 -0.25 -0.06 0.06 -0.38 6 1 -0.05 0.24 -0.15 -0.16 0.14 0.01 -0.08 0.17 -0.31 7 6 -0.05 0.09 0.00 0.63 0.00 -0.00 -0.11 -0.12 -0.00 8 35 -0.06 -0.05 -0.00 -0.12 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.05 0.09 -0.00 0.33 -0.03 0.05 -0.09 -0.13 -0.01 10 1 -0.05 0.09 0.00 0.33 -0.03 -0.05 -0.09 -0.13 0.01 11 1 0.50 0.10 0.05 -0.07 0.10 -0.03 -0.02 0.36 -0.05 12 1 -0.05 0.24 0.15 -0.16 0.14 -0.01 -0.08 0.17 0.31 13 1 0.07 -0.18 -0.26 -0.14 -0.13 0.25 -0.06 0.06 0.38 7 8 9 A" A' A' Frequencies -- 412.6417 446.9899 786.3629 Red. masses -- 2.0029 2.7910 3.6125 Frc consts -- 0.2009 0.3285 1.3161 IR Inten -- 0.0003 11.6398 11.0970 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.14 -0.06 -0.01 -0.03 -0.07 0.01 -0.14 0.24 2 6 0.00 0.00 -0.12 0.34 0.06 0.00 -0.05 0.05 -0.00 3 6 -0.01 -0.14 -0.06 -0.01 -0.03 0.07 0.01 -0.14 -0.24 4 1 -0.05 -0.27 -0.15 -0.26 -0.12 0.06 -0.03 -0.21 -0.29 5 1 -0.01 -0.15 -0.01 -0.14 -0.18 -0.22 -0.02 -0.17 -0.26 6 1 0.00 -0.15 0.09 -0.10 0.06 0.44 -0.02 -0.12 -0.21 7 6 0.00 0.00 0.18 -0.14 0.12 -0.00 0.00 0.28 0.00 8 35 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 9 1 -0.11 0.34 0.42 -0.13 0.09 -0.02 -0.03 0.31 0.02 10 1 0.11 -0.34 0.42 -0.13 0.09 0.02 -0.03 0.31 -0.02 11 1 0.05 0.27 -0.15 -0.26 -0.12 -0.06 -0.03 -0.21 0.29 12 1 -0.00 0.15 0.09 -0.10 0.06 -0.44 -0.02 -0.12 0.21 13 1 0.01 0.15 -0.01 -0.14 -0.18 0.22 -0.02 -0.17 0.26 10 11 12 A" A" A" Frequencies -- 863.1534 954.0857 997.6996 Red. masses -- 1.2860 1.2386 1.4109 Frc consts -- 0.5645 0.6643 0.8275 IR Inten -- 0.9323 0.5306 0.2484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.08 -0.06 -0.01 -0.06 -0.11 0.02 2 6 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.00 0.00 -0.07 3 6 0.03 -0.02 -0.04 -0.08 0.06 -0.01 0.06 0.11 0.02 4 1 -0.09 -0.05 -0.03 0.15 -0.22 -0.27 -0.14 -0.21 -0.17 5 1 -0.05 -0.13 -0.16 0.07 0.17 0.49 -0.08 -0.18 0.00 6 1 -0.05 0.05 0.11 0.15 -0.14 0.02 -0.04 0.20 0.55 7 6 -0.00 -0.00 0.14 -0.00 0.00 0.04 0.00 -0.00 -0.04 8 35 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.54 -0.31 -0.17 0.14 -0.10 -0.06 -0.08 0.08 0.03 10 1 -0.54 0.31 -0.17 -0.14 0.10 -0.06 0.08 -0.08 0.03 11 1 0.09 0.05 -0.03 -0.15 0.22 -0.27 0.14 0.21 -0.17 12 1 0.05 -0.05 0.11 -0.15 0.14 0.02 0.04 -0.20 0.55 13 1 0.05 0.13 -0.16 -0.07 -0.17 0.49 0.08 0.18 0.00 13 14 15 A' A" A' Frequencies -- 1043.2915 1065.3458 1071.3220 Red. masses -- 1.6016 1.2183 1.5796 Frc consts -- 1.0271 0.8147 1.0682 IR Inten -- 20.7578 1.6813 3.1305 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.10 0.01 -0.02 0.06 -0.11 -0.01 0.00 2 6 -0.04 -0.08 -0.00 -0.00 0.00 -0.09 0.16 -0.01 -0.00 3 6 0.01 -0.07 0.10 -0.01 0.02 0.06 -0.11 -0.01 -0.00 4 1 0.00 0.34 0.40 0.02 0.12 0.13 0.25 -0.02 -0.09 5 1 0.01 0.05 -0.21 0.01 0.07 0.03 0.10 0.28 0.36 6 1 -0.07 -0.01 -0.29 -0.00 0.01 -0.03 0.15 -0.24 -0.30 7 6 0.02 0.13 -0.00 0.00 -0.00 -0.06 0.01 0.04 -0.00 8 35 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.21 0.12 0.04 0.50 0.44 0.09 -0.13 -0.01 0.00 10 1 -0.21 0.12 -0.04 -0.50 -0.44 0.09 -0.13 -0.01 -0.00 11 1 0.00 0.34 -0.40 -0.02 -0.12 0.13 0.25 -0.02 0.09 12 1 -0.07 -0.01 0.29 0.00 -0.01 -0.03 0.15 -0.24 0.30 13 1 0.01 0.05 0.21 -0.01 -0.07 0.03 0.10 0.28 -0.36 16 17 18 A' A" A' Frequencies -- 1119.6443 1331.0084 1361.5138 Red. masses -- 1.1020 2.4817 2.5795 Frc consts -- 0.8139 2.5904 2.8172 IR Inten -- 13.0383 4.0917 1.1172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.09 0.01 -0.10 -0.00 2 6 0.03 0.00 0.00 -0.00 0.00 0.33 0.02 0.33 -0.00 3 6 -0.01 -0.03 0.01 0.01 0.01 -0.09 0.01 -0.10 0.00 4 1 0.02 0.08 0.09 -0.06 -0.27 -0.28 0.03 0.04 0.08 5 1 0.02 0.05 -0.01 -0.09 -0.19 -0.06 0.08 0.18 -0.24 6 1 -0.00 -0.03 -0.11 0.09 -0.08 -0.09 -0.18 0.07 -0.28 7 6 -0.07 -0.01 -0.00 0.00 0.00 -0.10 0.00 -0.10 -0.00 8 35 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.65 0.19 -0.05 0.20 0.39 0.10 -0.04 -0.42 -0.16 10 1 0.65 0.19 0.05 -0.20 -0.39 0.10 -0.04 -0.42 0.16 11 1 0.02 0.08 -0.09 0.06 0.27 -0.28 0.03 0.04 -0.08 12 1 -0.00 -0.03 0.11 -0.09 0.08 -0.09 -0.18 0.07 0.28 13 1 0.02 0.05 0.01 0.09 0.19 -0.06 0.08 0.18 0.24 19 20 21 A" A' A" Frequencies -- 1427.4471 1436.8115 1498.3320 Red. masses -- 1.3091 1.2009 1.0689 Frc consts -- 1.5716 1.4607 1.4139 IR Inten -- 11.1456 7.7449 0.0211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.09 0.01 -0.05 0.07 0.04 0.02 -0.01 2 6 0.00 0.00 0.06 0.01 -0.00 -0.00 0.00 0.00 0.03 3 6 0.02 -0.05 -0.09 0.01 -0.05 -0.07 -0.04 -0.02 -0.01 4 1 -0.17 0.24 0.18 -0.12 0.25 0.19 0.48 0.09 -0.06 5 1 0.18 0.17 0.38 0.19 0.21 0.35 0.04 0.21 -0.28 6 1 -0.21 0.18 0.28 -0.22 0.17 0.29 0.01 -0.03 0.36 7 6 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.01 8 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.02 0.05 0.01 -0.03 0.07 0.05 0.02 0.03 0.01 10 1 -0.02 -0.05 0.01 -0.03 0.07 -0.05 -0.02 -0.03 0.01 11 1 0.17 -0.24 0.18 -0.12 0.25 -0.19 -0.48 -0.09 -0.06 12 1 0.21 -0.18 0.28 -0.22 0.17 -0.29 -0.01 0.03 0.36 13 1 -0.18 -0.17 0.38 0.19 0.21 -0.35 -0.04 -0.21 -0.28 22 23 24 A" A' A' Frequencies -- 1501.0348 1508.1441 1525.4001 Red. masses -- 1.0500 1.0646 1.0775 Frc consts -- 1.3939 1.4267 1.4772 IR Inten -- 2.5152 11.9632 12.9751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.03 -0.02 -0.00 -0.02 0.00 0.04 2 6 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.04 -0.00 3 6 0.01 -0.02 0.04 -0.03 -0.02 0.00 -0.02 0.00 -0.04 4 1 -0.04 -0.30 -0.18 0.45 0.05 -0.06 0.13 0.32 0.18 5 1 0.15 0.34 -0.11 0.03 0.19 -0.31 -0.12 -0.25 0.04 6 1 -0.33 0.30 -0.16 -0.00 -0.02 0.29 0.28 -0.27 0.22 7 6 -0.00 -0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.03 -0.00 8 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.01 0.01 0.00 -0.05 0.20 0.16 0.04 -0.21 -0.15 10 1 -0.01 -0.01 0.00 -0.05 0.20 -0.16 0.04 -0.21 0.15 11 1 0.04 0.30 -0.18 0.45 0.05 0.06 0.13 0.32 -0.18 12 1 0.33 -0.30 -0.16 -0.00 -0.02 -0.29 0.28 -0.27 -0.22 13 1 -0.15 -0.34 -0.11 0.03 0.19 0.31 -0.12 -0.25 -0.04 25 26 27 A' A" A' Frequencies -- 1536.8229 3004.6979 3009.8167 Red. masses -- 1.3091 1.0495 1.0512 Frc consts -- 1.8217 5.5828 5.6109 IR Inten -- 0.5790 7.4009 13.4741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.03 -0.02 0.02 -0.03 0.02 -0.02 2 6 -0.02 -0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 0.00 0.01 -0.03 0.02 0.02 -0.03 0.02 0.02 4 1 0.15 -0.09 -0.11 -0.05 0.12 -0.15 -0.04 0.12 -0.15 5 1 0.09 0.23 -0.09 0.57 -0.27 -0.09 0.58 -0.27 -0.09 6 1 -0.15 0.14 0.15 -0.16 -0.16 0.01 -0.15 -0.15 0.01 7 6 -0.01 0.13 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 35 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.12 -0.41 -0.35 0.00 -0.00 0.00 0.00 -0.00 0.01 10 1 0.12 -0.41 0.35 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 1 0.15 -0.09 0.11 0.05 -0.12 -0.15 -0.04 0.12 0.15 12 1 -0.15 0.14 -0.15 0.16 0.16 0.01 -0.15 -0.15 -0.01 13 1 0.09 0.23 0.09 -0.57 0.27 -0.09 0.58 -0.27 0.09 28 29 30 A" A' A" Frequencies -- 3073.9754 3077.2362 3121.8293 Red. masses -- 1.0837 1.0821 1.1016 Frc consts -- 6.0332 6.0371 6.3254 IR Inten -- 6.9997 37.5552 17.1894 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.02 -0.05 -0.01 0.02 -0.01 -0.05 -0.04 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.06 -0.01 -0.02 -0.05 -0.01 -0.02 0.01 0.05 -0.04 4 1 0.05 -0.18 0.24 0.05 -0.20 0.26 0.12 -0.36 0.48 5 1 0.24 -0.12 -0.04 0.23 -0.12 -0.04 0.06 -0.01 -0.02 6 1 0.38 0.43 -0.02 0.37 0.42 -0.01 -0.24 -0.25 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 11 1 -0.05 0.18 0.24 0.05 -0.20 -0.26 -0.12 0.36 0.48 12 1 -0.38 -0.43 -0.02 0.37 0.42 0.01 0.24 0.25 0.00 13 1 -0.24 0.12 -0.04 0.23 -0.12 0.04 -0.06 0.01 -0.02 31 32 33 A' A' A" Frequencies -- 3123.8175 3152.4786 3231.3881 Red. masses -- 1.1018 1.0564 1.1155 Frc consts -- 6.3347 6.1857 6.8630 IR Inten -- 19.7303 6.7739 3.7092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.04 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 0.01 0.05 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.12 -0.35 0.47 0.01 -0.02 0.03 0.00 -0.01 0.01 5 1 0.05 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 -0.25 -0.27 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.02 0.06 -0.00 0.00 -0.00 -0.10 8 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.02 -0.04 0.14 -0.35 0.60 0.14 -0.36 0.59 10 1 -0.01 0.02 0.04 0.14 -0.35 -0.60 -0.14 0.36 0.59 11 1 0.12 -0.35 -0.47 0.01 -0.02 -0.03 -0.00 0.01 0.01 12 1 -0.25 -0.27 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 13 1 0.05 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 -- 312.317934 1203.432896 1306.687594 X 0.766574 0.000000 -0.642156 Y 0.642156 0.000000 0.766574 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27733 0.07197 0.06629 Rotational constants (GHZ): 5.77854 1.49966 1.38116 Zero-point vibrational energy 285416.8 (Joules/Mol) 68.21626 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.48 127.86 130.64 205.94 370.32 (Kelvin) 535.87 593.70 643.12 1131.40 1241.89 1372.72 1435.47 1501.06 1532.80 1541.39 1610.92 1915.02 1958.91 2053.78 2067.25 2155.77 2159.65 2169.88 2194.71 2211.15 4323.09 4330.45 4422.77 4427.46 4491.62 4494.48 4535.71 4649.25 Zero-point correction= 0.108710 (Hartree/Particle) Thermal correction to Energy= 0.116242 Thermal correction to Enthalpy= 0.117186 Thermal correction to Gibbs Free Energy= 0.074874 Sum of electronic and zero-point Energies= -2728.803884 Sum of electronic and thermal Energies= -2728.796352 Sum of electronic and thermal Enthalpies= -2728.795408 Sum of electronic and thermal Free Energies= -2728.837720 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.943 23.884 89.052 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 27.687 Vibrational 71.165 17.923 19.376 Vibration 1 0.600 1.961 3.818 Vibration 2 0.602 1.957 3.685 Vibration 3 0.602 1.956 3.643 Vibration 4 0.616 1.910 2.761 Vibration 5 0.667 1.750 1.679 Vibration 6 0.744 1.529 1.070 Vibration 7 0.776 1.443 0.917 Vibration 8 0.806 1.368 0.805 Q Log10(Q) Ln(Q) Total Bot 0.363269D-34 -34.439772 -79.300504 Total V=0 0.365675D+16 15.563096 35.835352 Vib (Bot) 0.117461D-47 -47.930105 -110.363145 Vib (Bot) 1 0.247877D+01 0.394235 0.907761 Vib (Bot) 2 0.231407D+01 0.364376 0.839006 Vib (Bot) 3 0.226416D+01 0.354906 0.817202 Vib (Bot) 4 0.141934D+01 0.152086 0.350191 Vib (Bot) 5 0.755597D+00 -0.121710 -0.280247 Vib (Bot) 6 0.488003D+00 -0.311578 -0.717434 Vib (Bot) 7 0.427905D+00 -0.368652 -0.848853 Vib (Bot) 8 0.384584D+00 -0.415009 -0.955593 Vib (V=0) 0.118239D+03 2.072762 4.772712 Vib (V=0) 1 0.302869D+01 0.481255 1.108131 Vib (V=0) 2 0.286747D+01 0.457499 1.053429 Vib (V=0) 3 0.281871D+01 0.450050 1.036278 Vib (V=0) 4 0.200483D+01 0.302078 0.695561 Vib (V=0) 5 0.140605D+01 0.148001 0.340784 Vib (V=0) 6 0.119868D+01 0.078701 0.181217 Vib (V=0) 7 0.115811D+01 0.063748 0.146786 Vib (V=0) 8 0.113080D+01 0.053385 0.122923 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616400D+08 7.789863 17.936821 Rotational 0.250865D+06 5.399441 12.432672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014844 -0.000016885 -0.000000560 2 6 0.000035494 -0.000002385 -0.000021147 3 6 -0.000006574 -0.000016885 0.000013321 4 1 0.000002844 0.000002248 -0.000004687 5 1 -0.000010821 0.000007045 0.000000263 6 1 0.000004897 0.000009072 -0.000002606 7 6 -0.000011247 0.000012029 0.000006701 8 35 -0.000003254 -0.000015411 0.000001938 9 1 -0.000006687 0.000001405 -0.000009846 10 1 0.000005476 0.000001405 0.000010568 11 1 0.000005476 0.000002248 -0.000000270 12 1 0.000004623 0.000009072 -0.000003066 13 1 -0.000005383 0.000007045 0.000009391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035494 RMS 0.000010389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017697 RMS 0.000006435 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 --- 0.00052 0.00072 0.00663 0.00883 0.01763 Eigenvalues --- 0.05626 0.05680 0.05754 0.05947 0.06101 Eigenvalues --- 0.08442 0.12380 0.12531 0.12731 0.13110 Eigenvalues --- 0.13810 0.13920 0.14248 0.14481 0.14669 Eigenvalues --- 0.18575 0.19393 0.31297 0.31599 0.32807 Eigenvalues --- 0.33183 0.33862 0.33920 0.34663 0.34869 Eigenvalues --- 0.35980 0.36054 0.39054 Angle between quadratic step and forces= 80.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040604 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.16D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82929 -0.00001 0.00000 -0.00002 -0.00002 2.82927 R2 2.06908 -0.00000 0.00000 -0.00001 -0.00001 2.06907 R3 2.07268 0.00001 0.00000 0.00002 0.00002 2.07270 R4 2.08282 -0.00001 0.00000 -0.00003 -0.00003 2.08279 R5 2.82929 -0.00001 0.00000 -0.00002 -0.00002 2.82927 R6 2.70603 0.00002 0.00000 0.00001 0.00001 2.70605 R7 2.06908 -0.00000 0.00000 -0.00001 -0.00001 2.06907 R8 2.08282 -0.00001 0.00000 -0.00003 -0.00003 2.08279 R9 2.07268 0.00001 0.00000 0.00002 0.00002 2.07270 R10 4.08784 0.00002 0.00000 0.00030 0.00030 4.08814 R11 2.05400 -0.00001 0.00000 -0.00003 -0.00003 2.05397 R12 2.05400 -0.00001 0.00000 -0.00003 -0.00003 2.05397 A1 1.95664 0.00000 0.00000 -0.00000 -0.00000 1.95663 A2 1.94530 -0.00000 0.00000 0.00001 0.00001 1.94531 A3 1.92634 -0.00001 0.00000 -0.00006 -0.00006 1.92629 A4 1.89705 -0.00000 0.00000 -0.00002 -0.00002 1.89703 A5 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A6 1.86465 0.00001 0.00000 0.00007 0.00007 1.86472 A7 2.06697 0.00002 0.00000 0.00013 0.00013 2.06710 A8 2.09312 -0.00001 0.00000 -0.00007 -0.00007 2.09305 A9 2.09312 -0.00001 0.00000 -0.00007 -0.00007 2.09305 A10 1.95664 0.00000 0.00000 -0.00000 -0.00000 1.95663 A11 1.92634 -0.00001 0.00000 -0.00006 -0.00006 1.92629 A12 1.94530 -0.00000 0.00000 0.00001 0.00001 1.94531 A13 1.86998 0.00000 0.00000 0.00000 0.00000 1.86999 A14 1.89705 -0.00000 0.00000 -0.00002 -0.00002 1.89703 A15 1.86465 0.00001 0.00000 0.00007 0.00007 1.86472 A16 1.89177 0.00000 0.00000 -0.00003 -0.00003 1.89174 A17 2.03317 0.00000 0.00000 0.00007 0.00007 2.03324 A18 2.03317 0.00000 0.00000 0.00007 0.00007 2.03324 A19 1.73772 -0.00000 0.00000 -0.00005 -0.00005 1.73767 A20 1.73772 -0.00000 0.00000 -0.00005 -0.00005 1.73767 A21 1.97453 -0.00001 0.00000 -0.00005 -0.00005 1.97448 D1 -2.93736 0.00000 0.00000 0.00061 0.00061 -2.93675 D2 0.46495 0.00000 0.00000 0.00061 0.00061 0.46557 D3 -0.80638 -0.00000 0.00000 0.00059 0.00059 -0.80579 D4 2.59594 -0.00000 0.00000 0.00059 0.00059 2.59653 D5 1.26272 0.00000 0.00000 0.00065 0.00065 1.26337 D6 -1.61815 0.00000 0.00000 0.00065 0.00065 -1.61750 D7 2.93736 -0.00000 0.00000 -0.00061 -0.00061 2.93675 D8 -1.26272 -0.00000 0.00000 -0.00065 -0.00065 -1.26337 D9 0.80638 0.00000 0.00000 -0.00059 -0.00059 0.80579 D10 -0.46495 -0.00000 0.00000 -0.00061 -0.00061 -0.46557 D11 1.61815 -0.00000 0.00000 -0.00065 -0.00065 1.61750 D12 -2.59594 0.00000 0.00000 -0.00059 -0.00059 -2.59653 D13 1.43847 0.00000 0.00000 0.00002 0.00002 1.43849 D14 -2.90421 0.00000 0.00000 -0.00003 -0.00003 -2.90424 D15 -0.50203 -0.00000 0.00000 0.00006 0.00006 -0.50197 D16 -1.43847 -0.00000 0.00000 -0.00002 -0.00002 -1.43849 D17 0.50203 0.00000 0.00000 -0.00006 -0.00006 0.50197 D18 2.90421 -0.00000 0.00000 0.00003 0.00003 2.90424 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-8.604497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4972 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4972 -DE/DX = 0.0 ! ! R6 R(2,7) 1.432 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(7,8) 2.1632 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,11) 112.1069 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.4576 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.3714 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.6929 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.1422 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.8366 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4287 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9267 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.9267 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.1069 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.3714 -DE/DX = 0.0 ! ! A12 A(2,3,6) 111.4576 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.1422 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.6929 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.8366 -DE/DX = 0.0 ! ! A16 A(2,7,8) 108.3904 -DE/DX = 0.0 ! ! A17 A(2,7,9) 116.4923 -DE/DX = 0.0 ! ! A18 A(2,7,10) 116.4923 -DE/DX = 0.0 ! ! A19 A(8,7,9) 99.5641 -DE/DX = 0.0 ! ! A20 A(8,7,10) 99.5641 -DE/DX = 0.0 ! ! A21 A(9,7,10) 113.1321 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -168.2986 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 26.6398 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -46.202 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 148.7364 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 72.3483 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -92.7133 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 168.2986 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -72.3483 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 46.202 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -26.6398 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 92.7133 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -148.7364 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 82.4183 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -166.3989 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) -28.7644 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -82.4183 -DE/DX = 0.0 ! ! D17 D(3,2,7,9) 28.7644 -DE/DX = 0.0 ! ! D18 D(3,2,7,10) 166.3989 -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 0.125640D+01 0.319344D+01 0.106522D+02 x 0.483889D+00 0.122992D+01 0.410258D+01 y 0.112306D+01 0.285454D+01 0.952172D+01 z -0.288291D+00 -0.732763D+00 -0.244424D+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 0.637282D+02 0.944354D+01 0.105074D+02 aniso 0.330962D+02 0.490436D+01 0.545683D+01 xx 0.628672D+02 0.931596D+01 0.103654D+02 yx 0.145662D+02 0.215849D+01 0.240164D+01 yy 0.711703D+02 0.105464D+02 0.117344D+02 zx -0.528340D+01 -0.782919D+00 -0.871115D+00 zy -0.867826D+01 -0.128599D+01 -0.143085D+01 zz 0.571469D+02 0.846830D+01 0.942226D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 1.08967293 -2.52903367 -0.64920564 6 3.79634438 -3.03630878 0.00000000 1 4.28236266 -5.03785290 -0.19676135 1 5.05829232 -1.97053978 -1.26877049 1 4.23853764 -2.43223240 1.93276326 6 -0.21367446 -4.15862930 -2.37208949 35 0.70775279 -3.00655439 -6.18444980 1 0.41948599 -6.11130910 -2.44321316 1 -2.25776088 -3.97005231 -2.44321316 1 -2.05942142 0.03429356 -0.19676135 1 0.49213706 0.56413143 1.93276326 1 0.76240076 1.46530585 -1.26877049 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.125640D+01 0.319344D+01 0.106522D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.125640D+01 0.319344D+01 0.106522D+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 0.637282D+02 0.944354D+01 0.105074D+02 aniso 0.330962D+02 0.490436D+01 0.545683D+01 xx 0.537895D+02 0.797079D+01 0.886870D+01 yx -0.262131D+00 -0.388438D-01 -0.432196D-01 yy 0.536714D+02 0.795329D+01 0.884923D+01 zx 0.504297D+01 0.747291D+00 0.831473D+00 zy 0.630530D+01 0.934350D+00 0.103960D+01 zz 0.837235D+02 0.124065D+02 0.138041D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\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 tertiary radical Cs\\0,2\C,0.,0.,0.\C,0.,0.,1.49719433 6\C,1.3166480363,0.0000000014,2.2099557466\H,1.2061218518,0.2057355365 ,3.2796702401\H,1.8032118852,-0.9845998872,2.1170809718\H,2.0058374696 ,0.7367938779,1.7796535432\C,-1.1990967796,-0.3199155909,2.211592542\B 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690,-0.00394541,0.01063270,0.00452814,-0.02621806,0.08459166,0.0811690 4\\0.00001484,0.00001689,0.00000056,-0.00003549,0.00000239,0.00002115, 0.00000657,0.00001689,-0.00001332,-0.00000284,-0.00000225,0.00000469,0 .00001082,-0.00000704,-0.00000026,-0.00000490,-0.00000907,0.00000261,0 .00001125,-0.00001203,-0.00000670,0.00000325,0.00001541,-0.00000194,0. 00000669,-0.00000140,0.00000985,-0.00000548,-0.00000140,-0.00001057,-0 .00000548,-0.00000225,0.00000027,-0.00000462,-0.00000907,0.00000307,0. 00000538,-0.00000704,-0.00000939\\\@ The archive entry for this job was punched. Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 7 minutes 28.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 10:01:08 2020.