Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395879/Gau-74512.inp" -scrdir="/scratch/webmo-1704971/395879/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 74514. 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 3-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ SCRF=(PCM,So lvent=Water) ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ------------------------------ C5H11Br 1-bromopentane (water) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 Br 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53942 B2 1.5371 B3 1.53861 B4 1.52927 B5 1.80191 B6 1.08812 B7 1.08812 B8 1.09167 B9 1.09167 B10 1.09324 B11 1.09324 B12 1.09276 B13 1.09276 B14 1.09223 B15 1.09186 B16 1.09186 A1 112.64261 A2 112.60231 A3 111.49898 A4 112.5063 A5 110.67602 A6 110.67602 A7 109.61514 A8 109.61514 A9 108.94109 A10 108.94109 A11 109.43109 A12 109.43109 A13 111.48186 A14 110.39223 A15 110.39223 D1 180. D2 180. D3 180. D4 -60.29951 D5 60.29951 D6 -59.22235 D7 59.22235 D8 -58.55524 D9 58.55524 D10 121.23843 D11 -121.23843 D12 180. D13 -59.78053 D14 59.78053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5394 estimate D2E/DX2 ! ! R2 R(1,15) 1.0922 estimate D2E/DX2 ! ! R3 R(1,16) 1.0919 estimate D2E/DX2 ! ! R4 R(1,17) 1.0919 estimate D2E/DX2 ! ! R5 R(2,3) 1.5371 estimate D2E/DX2 ! ! R6 R(2,13) 1.0928 estimate D2E/DX2 ! ! R7 R(2,14) 1.0928 estimate D2E/DX2 ! ! R8 R(3,4) 1.5386 estimate D2E/DX2 ! ! R9 R(3,11) 1.0932 estimate D2E/DX2 ! ! R10 R(3,12) 1.0932 estimate D2E/DX2 ! ! R11 R(4,5) 1.5293 estimate D2E/DX2 ! ! R12 R(4,9) 1.0917 estimate D2E/DX2 ! ! R13 R(4,10) 1.0917 estimate D2E/DX2 ! ! R14 R(5,6) 1.8019 estimate D2E/DX2 ! ! R15 R(5,7) 1.0881 estimate D2E/DX2 ! ! R16 R(5,8) 1.0881 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.4819 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.3922 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.3922 estimate D2E/DX2 ! ! A4 A(15,1,16) 108.1434 estimate D2E/DX2 ! ! A5 A(15,1,17) 108.1434 estimate D2E/DX2 ! ! A6 A(16,1,17) 108.182 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.6426 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4311 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4311 estimate D2E/DX2 ! ! A10 A(3,2,13) 108.8623 estimate D2E/DX2 ! ! A11 A(3,2,14) 108.8623 estimate D2E/DX2 ! ! A12 A(13,2,14) 107.4752 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.6023 estimate D2E/DX2 ! ! A14 A(2,3,11) 108.9411 estimate D2E/DX2 ! ! A15 A(2,3,12) 108.9411 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.316 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.316 estimate D2E/DX2 ! ! A18 A(11,3,12) 107.5977 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.499 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.6151 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.6151 estimate D2E/DX2 ! ! A22 A(5,4,9) 108.9927 estimate D2E/DX2 ! ! A23 A(5,4,10) 108.9927 estimate D2E/DX2 ! ! A24 A(9,4,10) 108.0555 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.5063 estimate D2E/DX2 ! ! A26 A(4,5,7) 110.676 estimate D2E/DX2 ! ! A27 A(4,5,8) 110.676 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.0433 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.0433 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.7173 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -58.7616 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 58.7616 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -59.7805 estimate D2E/DX2 ! ! D5 D(16,1,2,13) 61.4579 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 178.981 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 59.7805 estimate D2E/DX2 ! ! D8 D(17,1,2,13) -178.981 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -61.4579 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -58.5552 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 58.5552 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 58.438 estimate D2E/DX2 ! ! D14 D(13,2,3,11) 179.8828 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -63.0067 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -58.438 estimate D2E/DX2 ! ! D17 D(14,2,3,11) 63.0067 estimate D2E/DX2 ! ! D18 D(14,2,3,12) -179.8828 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -59.2223 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 59.2223 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 58.7688 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 179.5465 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -62.0088 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -58.7688 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 62.0088 estimate D2E/DX2 ! ! D27 D(12,3,4,10) -179.5465 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -60.2995 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 60.2995 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 58.8589 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 178.5594 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -60.8416 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -58.8589 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 60.8416 estimate D2E/DX2 ! ! D36 D(10,4,5,8) -178.5594 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= 92 maximum allowed number of steps= 102. 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 1.539424 3 6 0 1.418624 0.000000 2.131178 4 6 0 1.417542 0.000000 3.669786 5 6 0 2.840018 0.000000 4.231241 6 35 0 2.870429 0.000000 6.032899 7 1 0 3.382571 -0.884295 3.903116 8 1 0 3.382571 0.884295 3.903116 9 1 0 0.891086 0.883489 4.035889 10 1 0 0.891086 -0.883489 4.035889 11 1 0 1.953808 -0.882191 1.769933 12 1 0 1.953808 0.882191 1.769933 13 1 0 -0.534427 0.881110 1.902955 14 1 0 -0.534427 -0.881110 1.902955 15 1 0 -1.016355 0.000000 -0.399981 16 1 0 0.515106 0.884349 -0.380452 17 1 0 0.515106 -0.884349 -0.380452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539424 0.000000 3 C 2.560159 1.537097 0.000000 4 C 3.934050 2.558880 1.538609 0.000000 5 C 5.095989 3.913002 2.535868 1.529271 0.000000 6 Br 6.680960 5.332043 4.163072 2.774019 1.801915 7 H 5.240046 4.220286 2.789056 2.167432 1.088121 8 H 5.240046 4.220286 2.789056 2.167432 1.088121 9 H 4.226463 2.794088 2.164896 1.091669 2.148733 10 H 4.226463 2.794088 2.164896 1.091669 2.148733 11 H 2.779980 2.156099 1.093244 2.162241 2.760736 12 H 2.779980 2.156099 1.093244 2.162241 2.760736 13 H 2.164071 1.092759 2.154727 2.776370 4.193346 14 H 2.164071 1.092759 2.154727 2.776370 4.193346 15 H 1.092229 2.189582 3.512248 4.742031 6.026594 16 H 1.091857 2.175621 2.811886 4.242746 5.239752 17 H 1.091857 2.175621 2.811886 4.242746 5.239752 6 7 8 9 10 6 Br 0.000000 7 H 2.362254 0.000000 8 H 2.362254 1.768590 0.000000 9 H 2.947270 3.057808 2.495021 0.000000 10 H 2.947270 2.495021 3.057808 1.766978 0.000000 11 H 4.448745 2.567458 3.116458 3.062934 2.502787 12 H 4.448745 3.116458 2.567458 2.502787 3.062934 13 H 5.424559 4.739217 4.398128 2.565444 3.113729 14 H 5.424559 4.398128 4.739217 3.113729 2.565444 15 H 7.515919 6.216847 6.216847 4.908751 4.908751 16 H 6.889172 5.449717 5.154737 4.432317 4.771864 17 H 6.889172 5.154737 5.449717 4.771864 4.432317 11 12 13 14 15 11 H 0.000000 12 H 1.764382 0.000000 13 H 3.052580 2.491789 0.000000 14 H 2.491789 3.052580 1.762220 0.000000 15 H 3.782679 3.782679 2.512394 2.512394 0.000000 16 H 3.132839 2.587281 2.513061 3.071207 1.768567 17 H 2.587281 3.132839 3.071207 2.513061 1.768567 16 17 16 H 0.000000 17 H 1.768698 0.000000 Stoichiometry C5H11Br Framework group CS[SG(C5HBr),X(H10)] Deg. of freedom 26 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 -2.368245 3.733030 0.000000 2 6 0 -1.060856 2.920282 0.000000 3 6 0 -1.307268 1.403065 0.000000 4 6 0 0.000000 0.591666 0.000000 5 6 0 -0.274177 -0.912826 0.000000 6 35 0 1.239864 -1.889850 0.000000 7 1 0 -0.839289 -1.200366 0.884295 8 1 0 -0.839289 -1.200366 -0.884295 9 1 0 0.588867 0.845483 -0.883489 10 1 0 0.588867 0.845483 0.883489 11 1 0 -1.896617 1.139269 0.882191 12 1 0 -1.896617 1.139269 -0.882191 13 1 0 -0.469965 3.182227 -0.881110 14 1 0 -0.469965 3.182227 0.881110 15 1 0 -2.171347 4.807364 0.000000 16 1 0 -2.963305 3.496427 -0.884349 17 1 0 -2.963305 3.496427 0.884349 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8855069 0.5682631 0.5568473 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 87 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 87 symmetry adapted basis functions of A" symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 393.6027870635 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 393.5792665198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.368245 3.733030 -0.000000 2 C 2 1.9255 1.100 -1.060856 2.920282 -0.000000 3 C 3 1.9255 1.100 -1.307268 1.403065 -0.000000 4 C 4 1.9255 1.100 0.000000 0.591666 -0.000000 5 C 5 1.9255 1.100 -0.274177 -0.912826 0.000000 6 Br 6 2.0945 1.100 1.239864 -1.889850 0.000000 7 H 7 1.4430 1.100 -0.839289 -1.200366 0.884295 8 H 8 1.4430 1.100 -0.839289 -1.200366 -0.884295 9 H 9 1.4430 1.100 0.588867 0.845483 -0.883489 10 H 10 1.4430 1.100 0.588867 0.845483 0.883489 11 H 11 1.4430 1.100 -1.896617 1.139269 0.882191 12 H 12 1.4430 1.100 -1.896617 1.139269 -0.882191 13 H 13 1.4430 1.100 -0.469965 3.182227 -0.881110 14 H 14 1.4430 1.100 -0.469965 3.182227 0.881110 15 H 15 1.4430 1.100 -2.171347 4.807364 -0.000000 16 H 16 1.4430 1.100 -2.963305 3.496427 -0.884349 17 H 17 1.4430 1.100 -2.963305 3.496427 0.884349 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 1.03D-05 NBF= 167 87 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 167 87 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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') (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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (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 1-A'. 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. Inv3: Mode=1 IEnd= 6143283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1372 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 721 720. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.01839 SCF Done: E(RB3LYP) = -2771.38969547 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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') (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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (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 1-A'. Alpha occ. eigenvalues -- -482.81008 -62.46549 -56.28482 -56.28142 -56.28139 Alpha occ. eigenvalues -- -10.21132 -10.17269 -10.16506 -10.16375 -10.15558 Alpha occ. eigenvalues -- -8.68536 -6.51592 -6.50421 -6.50409 -2.62676 Alpha occ. eigenvalues -- -2.62303 -2.62292 -2.61361 -2.61359 -0.85391 Alpha occ. eigenvalues -- -0.79548 -0.73679 -0.66164 -0.60260 -0.58229 Alpha occ. eigenvalues -- -0.49357 -0.45476 -0.44277 -0.42608 -0.40279 Alpha occ. eigenvalues -- -0.40026 -0.37003 -0.35260 -0.33489 -0.33301 Alpha occ. eigenvalues -- -0.33057 -0.28066 -0.27913 Alpha virt. eigenvalues -- 0.00098 0.00921 0.01553 0.02561 0.02952 Alpha virt. eigenvalues -- 0.04351 0.04726 0.05123 0.05929 0.06986 Alpha virt. eigenvalues -- 0.07320 0.08058 0.08372 0.08642 0.09090 Alpha virt. eigenvalues -- 0.10654 0.11308 0.12314 0.13099 0.14035 Alpha virt. eigenvalues -- 0.15840 0.16448 0.17061 0.17448 0.18207 Alpha virt. eigenvalues -- 0.19080 0.19733 0.20305 0.20335 0.21272 Alpha virt. eigenvalues -- 0.22726 0.23599 0.23752 0.24661 0.26101 Alpha virt. eigenvalues -- 0.26618 0.27358 0.28951 0.29796 0.31554 Alpha virt. eigenvalues -- 0.32517 0.34496 0.35714 0.38275 0.39402 Alpha virt. eigenvalues -- 0.39689 0.41105 0.41357 0.42129 0.45956 Alpha virt. eigenvalues -- 0.46332 0.46683 0.49094 0.49848 0.52609 Alpha virt. eigenvalues -- 0.52990 0.55273 0.55708 0.58005 0.58538 Alpha virt. eigenvalues -- 0.58957 0.59571 0.62155 0.62757 0.63641 Alpha virt. eigenvalues -- 0.64479 0.65221 0.66958 0.69117 0.70020 Alpha virt. eigenvalues -- 0.70659 0.72346 0.73755 0.74827 0.75547 Alpha virt. eigenvalues -- 0.80571 0.81265 0.87052 0.88293 0.89131 Alpha virt. eigenvalues -- 0.89528 0.91245 0.92425 0.93373 0.95256 Alpha virt. eigenvalues -- 0.99343 1.02236 1.02691 1.02851 1.08166 Alpha virt. eigenvalues -- 1.11398 1.14166 1.20609 1.21960 1.24233 Alpha virt. eigenvalues -- 1.24793 1.25835 1.26464 1.30396 1.32402 Alpha virt. eigenvalues -- 1.37259 1.38529 1.40881 1.44902 1.47193 Alpha virt. eigenvalues -- 1.48877 1.64417 1.68516 1.69610 1.70254 Alpha virt. eigenvalues -- 1.74311 1.76285 1.76601 1.81672 1.83837 Alpha virt. eigenvalues -- 1.86288 1.87824 1.88774 1.91325 1.93078 Alpha virt. eigenvalues -- 1.97361 1.98325 2.03496 2.06908 2.08247 Alpha virt. eigenvalues -- 2.15659 2.16841 2.18222 2.18775 2.20194 Alpha virt. eigenvalues -- 2.22332 2.24130 2.27696 2.28725 2.30244 Alpha virt. eigenvalues -- 2.33546 2.34530 2.34957 2.36205 2.40480 Alpha virt. eigenvalues -- 2.41137 2.44131 2.46860 2.48237 2.48837 Alpha virt. eigenvalues -- 2.59865 2.63405 2.65951 2.69538 2.69559 Alpha virt. eigenvalues -- 2.70116 2.76534 2.77489 2.81194 2.84974 Alpha virt. eigenvalues -- 2.88193 2.92102 3.04083 3.05338 3.17115 Alpha virt. eigenvalues -- 3.21249 3.22128 3.25502 3.26388 3.29238 Alpha virt. eigenvalues -- 3.32376 3.34044 3.35355 3.40170 3.41728 Alpha virt. eigenvalues -- 3.42943 3.48008 3.50278 3.52667 3.56250 Alpha virt. eigenvalues -- 3.56540 3.57557 3.59171 3.60158 3.60711 Alpha virt. eigenvalues -- 3.63305 3.64570 3.66077 3.67374 3.70456 Alpha virt. eigenvalues -- 3.93474 4.00351 4.18562 4.21722 4.23546 Alpha virt. eigenvalues -- 4.24689 4.27122 4.34611 4.34790 4.39706 Alpha virt. eigenvalues -- 4.50755 4.53515 6.20443 6.22837 6.29918 Alpha virt. eigenvalues -- 6.34024 6.40811 6.90645 7.56449 7.60631 Alpha virt. eigenvalues -- 7.76130 23.85937 23.88514 23.94381 24.01424 Alpha virt. eigenvalues -- 24.06089 48.06985 289.77962 289.81959 290.01751 Alpha virt. eigenvalues -- 1020.89773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304609 0.061484 0.090511 -0.089888 -0.014888 0.000065 2 C 0.061484 5.375669 -0.151624 0.298458 -0.097262 -0.004593 3 C 0.090511 -0.151624 5.699827 -0.402712 0.200716 0.019098 4 C -0.089888 0.298458 -0.402712 5.816683 -0.117270 -0.082668 5 C -0.014888 -0.097262 0.200716 -0.117270 5.528059 0.224965 6 Br 0.000065 -0.004593 0.019098 -0.082668 0.224965 34.970520 7 H -0.000221 0.001147 -0.016804 -0.035786 0.426530 -0.052953 8 H -0.000221 0.001147 -0.016804 -0.035786 0.426530 -0.052953 9 H -0.000746 -0.003282 -0.069974 0.465237 -0.052872 0.002614 10 H -0.000746 -0.003282 -0.069974 0.465237 -0.052872 0.002614 11 H 0.000968 -0.067069 0.476013 -0.072971 -0.003660 0.000682 12 H 0.000968 -0.067069 0.476013 -0.072971 -0.003660 0.000682 13 H -0.032344 0.432051 -0.047468 -0.016001 0.000186 0.000231 14 H -0.032344 0.432051 -0.047468 -0.016001 0.000186 0.000231 15 H 0.399324 -0.044513 0.023629 -0.000076 0.000209 -0.000028 16 H 0.427075 -0.042416 -0.016005 -0.000008 0.000339 0.000031 17 H 0.427075 -0.042416 -0.016005 -0.000008 0.000339 0.000031 7 8 9 10 11 12 1 C -0.000221 -0.000221 -0.000746 -0.000746 0.000968 0.000968 2 C 0.001147 0.001147 -0.003282 -0.003282 -0.067069 -0.067069 3 C -0.016804 -0.016804 -0.069974 -0.069974 0.476013 0.476013 4 C -0.035786 -0.035786 0.465237 0.465237 -0.072971 -0.072971 5 C 0.426530 0.426530 -0.052872 -0.052872 -0.003660 -0.003660 6 Br -0.052953 -0.052953 0.002614 0.002614 0.000682 0.000682 7 H 0.554050 -0.041147 0.007626 -0.008475 0.003423 -0.000197 8 H -0.041147 0.554050 -0.008475 0.007626 -0.000197 0.003423 9 H 0.007626 -0.008475 0.577301 -0.042025 0.007980 -0.007433 10 H -0.008475 0.007626 -0.042025 0.577301 -0.007433 0.007980 11 H 0.003423 -0.000197 0.007980 -0.007433 0.594684 -0.045814 12 H -0.000197 0.003423 -0.007433 0.007980 -0.045814 0.594684 13 H -0.000034 0.000094 0.003759 -0.000274 0.008667 -0.008612 14 H 0.000094 -0.000034 -0.000274 0.003759 -0.008612 0.008667 15 H 0.000000 0.000000 -0.000006 -0.000006 -0.000181 -0.000181 16 H 0.000008 -0.000014 0.000063 -0.000009 -0.000271 0.003752 17 H -0.000014 0.000008 -0.000009 0.000063 0.003752 -0.000271 13 14 15 16 17 1 C -0.032344 -0.032344 0.399324 0.427075 0.427075 2 C 0.432051 0.432051 -0.044513 -0.042416 -0.042416 3 C -0.047468 -0.047468 0.023629 -0.016005 -0.016005 4 C -0.016001 -0.016001 -0.000076 -0.000008 -0.000008 5 C 0.000186 0.000186 0.000209 0.000339 0.000339 6 Br 0.000231 0.000231 -0.000028 0.000031 0.000031 7 H -0.000034 0.000094 0.000000 0.000008 -0.000014 8 H 0.000094 -0.000034 0.000000 -0.000014 0.000008 9 H 0.003759 -0.000274 -0.000006 0.000063 -0.000009 10 H -0.000274 0.003759 -0.000006 -0.000009 0.000063 11 H 0.008667 -0.008612 -0.000181 -0.000271 0.003752 12 H -0.008612 0.008667 -0.000181 0.003752 -0.000271 13 H 0.604384 -0.044312 -0.004834 -0.007353 0.007855 14 H -0.044312 0.604384 -0.004834 0.007855 -0.007353 15 H -0.004834 -0.004834 0.571367 -0.028958 -0.028958 16 H -0.007353 0.007855 -0.028958 0.573584 -0.035212 17 H 0.007855 -0.007353 -0.028958 -0.035212 0.573584 Mulliken charges: 1 1 C -0.540682 2 C -0.078481 3 C -0.130969 4 C -0.103471 5 C -0.465576 6 Br -0.028568 7 H 0.162752 8 H 0.162752 9 H 0.120516 10 H 0.120516 11 H 0.110039 12 H 0.110039 13 H 0.104005 14 H 0.104005 15 H 0.118044 16 H 0.117538 17 H 0.117538 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.187562 2 C 0.129529 3 C 0.089110 4 C 0.137562 5 C -0.140071 6 Br -0.028568 Electronic spatial extent (au): = 1899.8679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9413 Y= 1.5638 Z= 0.0000 Tot= 2.4928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6631 YY= -56.1373 ZZ= -51.8969 XY= 2.8120 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4307 YY= -1.9049 ZZ= 2.3355 XY= 2.8120 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.5686 YYY= -53.2220 ZZZ= 0.0000 XYY= 11.7849 XXY= -23.2339 XXZ= -0.0000 XZZ= 10.1271 YZZ= -18.4626 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -665.9357 YYYY= -1639.2746 ZZZZ= -95.6323 XXXY= 434.5412 XXXZ= 0.0000 YYYX= 442.5754 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -388.2346 XXZZ= -122.6939 YYZZ= -286.0669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 144.9629 N-N= 3.935792665198D+02 E-N=-7.397080920289D+03 KE= 2.767814615830D+03 Symmetry A' KE= 2.381404170221D+03 Symmetry A" KE= 3.864104456092D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122438 0.000000000 0.007110460 2 6 0.005168076 -0.000000000 -0.004651893 3 6 -0.006667779 -0.000000000 0.003614875 4 6 0.005603237 0.000000000 -0.008601405 5 6 -0.004559793 0.000000000 -0.068660117 6 35 0.001746833 0.000000000 0.078553363 7 1 0.000199901 0.000906560 -0.003669484 8 1 0.000199901 -0.000906560 -0.003669484 9 1 -0.001431247 0.000045808 0.000912439 10 1 -0.001431247 -0.000045808 0.000912439 11 1 0.001682263 -0.000128483 -0.000705434 12 1 0.001682263 0.000128483 -0.000705434 13 1 -0.001554956 0.000082559 0.000840587 14 1 -0.001554956 -0.000082559 0.000840587 15 1 0.000113002 0.000000000 0.000143238 16 1 0.000341033 0.000293680 -0.001132369 17 1 0.000341033 -0.000293680 -0.001132369 ------------------------------------------------------------------- Cartesian Forces: Max 0.078553363 RMS 0.014832985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078572339 RMS 0.008761492 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00255 0.00275 0.00379 0.03484 Eigenvalues --- 0.03497 0.03656 0.04783 0.04792 0.04862 Eigenvalues --- 0.05416 0.05425 0.05548 0.05806 0.08073 Eigenvalues --- 0.08239 0.08249 0.12013 0.12145 0.12152 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21940 0.21943 0.21948 0.22298 0.24022 Eigenvalues --- 0.28570 0.28643 0.28778 0.29491 0.34440 Eigenvalues --- 0.34440 0.34496 0.34496 0.34556 0.34599 Eigenvalues --- 0.34599 0.34621 0.34621 0.35031 0.35031 RFO step: Lambda=-2.40819316D-02 EMin= 2.44450029D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.02400802 RMS(Int)= 0.01052064 Iteration 2 RMS(Cart)= 0.01007313 RMS(Int)= 0.00008518 Iteration 3 RMS(Cart)= 0.00001544 RMS(Int)= 0.00008497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008497 ClnCor: largest displacement from symmetrization is 7.57D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90909 -0.00499 0.00000 -0.01599 -0.01599 2.89310 R2 2.06401 -0.00016 0.00000 -0.00043 -0.00043 2.06359 R3 2.06331 0.00079 0.00000 0.00213 0.00213 2.06544 R4 2.06331 0.00079 0.00000 0.00213 0.00213 2.06544 R5 2.90469 -0.00353 0.00000 -0.01123 -0.01123 2.89346 R6 2.06502 0.00111 0.00000 0.00298 0.00298 2.06799 R7 2.06502 0.00111 0.00000 0.00298 0.00298 2.06799 R8 2.90755 -0.00422 0.00000 -0.01350 -0.01350 2.89405 R9 2.06593 0.00116 0.00000 0.00313 0.00313 2.06906 R10 2.06593 0.00116 0.00000 0.00313 0.00313 2.06906 R11 2.88990 -0.00131 0.00000 -0.00408 -0.00408 2.88583 R12 2.06295 0.00103 0.00000 0.00277 0.00277 2.06573 R13 2.06295 0.00103 0.00000 0.00277 0.00277 2.06573 R14 3.40513 0.07857 0.00000 0.29532 0.29532 3.70044 R15 2.05625 0.00047 0.00000 0.00124 0.00124 2.05750 R16 2.05625 0.00047 0.00000 0.00124 0.00124 2.05750 A1 1.94573 -0.00058 0.00000 -0.00352 -0.00352 1.94221 A2 1.92671 0.00115 0.00000 0.00639 0.00638 1.93309 A3 1.92671 0.00115 0.00000 0.00639 0.00638 1.93309 A4 1.88746 -0.00038 0.00000 -0.00240 -0.00240 1.88506 A5 1.88746 -0.00038 0.00000 -0.00240 -0.00240 1.88506 A6 1.88813 -0.00104 0.00000 -0.00486 -0.00489 1.88325 A7 1.96598 -0.00099 0.00000 -0.00235 -0.00235 1.96364 A8 1.90993 0.00036 0.00000 0.00185 0.00185 1.91178 A9 1.90993 0.00036 0.00000 0.00185 0.00185 1.91178 A10 1.90001 0.00057 0.00000 0.00380 0.00380 1.90381 A11 1.90001 0.00057 0.00000 0.00380 0.00380 1.90381 A12 1.87580 -0.00089 0.00000 -0.00934 -0.00934 1.86646 A13 1.96528 -0.00058 0.00000 -0.00056 -0.00056 1.96472 A14 1.90138 0.00056 0.00000 0.00436 0.00436 1.90574 A15 1.90138 0.00056 0.00000 0.00436 0.00436 1.90574 A16 1.90792 0.00014 0.00000 0.00043 0.00043 1.90835 A17 1.90792 0.00014 0.00000 0.00043 0.00043 1.90835 A18 1.87793 -0.00082 0.00000 -0.00947 -0.00948 1.86846 A19 1.94602 0.00027 0.00000 0.00313 0.00312 1.94914 A20 1.91315 0.00006 0.00000 0.00112 0.00112 1.91426 A21 1.91315 0.00006 0.00000 0.00112 0.00112 1.91426 A22 1.90228 0.00013 0.00000 0.00187 0.00186 1.90414 A23 1.90228 0.00013 0.00000 0.00187 0.00186 1.90414 A24 1.88592 -0.00069 0.00000 -0.00952 -0.00952 1.87641 A25 1.96361 0.00277 0.00000 0.01678 0.01683 1.98043 A26 1.93166 -0.00241 0.00000 -0.01581 -0.01606 1.91560 A27 1.93166 -0.00241 0.00000 -0.01581 -0.01606 1.91560 A28 1.86826 0.00127 0.00000 0.01640 0.01645 1.88470 A29 1.86826 0.00127 0.00000 0.01640 0.01645 1.88470 A30 1.89748 -0.00034 0.00000 -0.01708 -0.01763 1.87984 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02558 0.00032 0.00000 0.00457 0.00457 -1.02101 D3 1.02558 -0.00032 0.00000 -0.00457 -0.00457 1.02101 D4 -1.04337 -0.00008 0.00000 -0.00106 -0.00107 -1.04444 D5 1.07264 0.00024 0.00000 0.00351 0.00350 1.07615 D6 3.12381 -0.00041 0.00000 -0.00563 -0.00564 3.11817 D7 1.04337 0.00008 0.00000 0.00106 0.00107 1.04444 D8 -3.12381 0.00041 0.00000 0.00563 0.00564 -3.11817 D9 -1.07264 -0.00024 0.00000 -0.00351 -0.00350 -1.07615 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02198 0.00018 0.00000 0.00322 0.00322 -1.01876 D12 1.02198 -0.00018 0.00000 -0.00322 -0.00322 1.01876 D13 1.01994 -0.00021 0.00000 -0.00346 -0.00346 1.01647 D14 3.13955 -0.00003 0.00000 -0.00024 -0.00024 3.13931 D15 -1.09967 -0.00039 0.00000 -0.00668 -0.00668 -1.10636 D16 -1.01994 0.00021 0.00000 0.00346 0.00346 -1.01647 D17 1.09967 0.00039 0.00000 0.00668 0.00668 1.10636 D18 -3.13955 0.00003 0.00000 0.00024 0.00024 -3.13931 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.03362 0.00038 0.00000 0.00513 0.00513 -1.02850 D21 1.03362 -0.00038 0.00000 -0.00513 -0.00513 1.02850 D22 1.02571 -0.00042 0.00000 -0.00547 -0.00547 1.02024 D23 3.13368 -0.00004 0.00000 -0.00034 -0.00034 3.13334 D24 -1.08226 -0.00080 0.00000 -0.01060 -0.01060 -1.09285 D25 -1.02571 0.00042 0.00000 0.00547 0.00547 -1.02024 D26 1.08226 0.00080 0.00000 0.01060 0.01060 1.09285 D27 -3.13368 0.00004 0.00000 0.00034 0.00034 -3.13334 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.05242 0.00181 0.00000 0.02120 0.02103 -1.03139 D30 1.05242 -0.00181 0.00000 -0.02120 -0.02103 1.03139 D31 1.02728 -0.00034 0.00000 -0.00466 -0.00466 1.02262 D32 3.11645 0.00147 0.00000 0.01654 0.01638 3.13283 D33 -1.06189 -0.00215 0.00000 -0.02585 -0.02569 -1.08758 D34 -1.02728 0.00034 0.00000 0.00466 0.00466 -1.02262 D35 1.06189 0.00215 0.00000 0.02585 0.02569 1.08758 D36 -3.11645 -0.00147 0.00000 -0.01654 -0.01638 -3.13283 Item Value Threshold Converged? Maximum Force 0.078572 0.000450 NO RMS Force 0.008761 0.000300 NO Maximum Displacement 0.270281 0.001800 NO RMS Displacement 0.033325 0.001200 NO Predicted change in Energy=-1.316174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002942 0.000000 0.005823 2 6 0 0.001989 0.000000 1.536784 3 6 0 1.416139 0.000000 2.123815 4 6 0 1.416836 0.000000 3.655280 5 6 0 2.836205 0.000000 4.218723 6 35 0 2.898364 0.000000 6.175926 7 1 0 3.372449 -0.879203 3.865331 8 1 0 3.372449 0.879203 3.865331 9 1 0 0.885779 0.881611 4.023637 10 1 0 0.885779 -0.881611 4.023637 11 1 0 1.956455 -0.880453 1.760958 12 1 0 1.956455 0.880453 1.760958 13 1 0 -0.537113 0.879349 1.902412 14 1 0 -0.537113 -0.879349 1.902412 15 1 0 -1.014357 0.000000 -0.391133 16 1 0 0.516643 0.883694 -0.381232 17 1 0 0.516643 -0.883694 -0.381232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530961 0.000000 3 C 2.546176 1.531152 0.000000 4 C 3.913774 2.547512 1.531465 0.000000 5 C 5.076997 3.901997 2.530855 1.527114 0.000000 6 Br 6.815690 5.469061 4.314695 2.923796 1.958190 7 H 5.198305 4.189885 2.762793 2.154424 1.088780 8 H 5.198305 4.189885 2.762793 2.154424 1.088780 9 H 4.207073 2.782581 2.160519 1.093136 2.149293 10 H 4.207073 2.782581 2.160519 1.093136 2.149293 11 H 2.769821 2.155317 1.094899 2.157508 2.754953 12 H 2.769821 2.155317 1.094899 2.157508 2.754953 13 H 2.159158 1.094335 2.153478 2.768341 4.185430 14 H 2.159158 1.094335 2.153478 2.768341 4.185430 15 H 1.092003 2.179408 3.497467 4.720609 6.006463 16 H 1.092984 2.173607 2.804508 4.229029 5.226937 17 H 1.092984 2.173607 2.804508 4.229029 5.226937 6 7 8 9 10 6 Br 0.000000 7 H 2.517261 0.000000 8 H 2.517261 1.758405 0.000000 9 H 3.075725 3.051075 2.491706 0.000000 10 H 3.075725 2.491706 3.051075 1.763222 0.000000 11 H 4.599383 2.536420 3.087039 3.061198 2.503211 12 H 4.599383 3.087039 2.536420 2.503211 3.061198 13 H 5.553258 4.714895 4.374669 2.554255 3.102450 14 H 5.553258 4.374669 4.714895 3.102450 2.554255 15 H 7.644321 6.175318 6.175318 4.886506 4.886506 16 H 7.032057 5.412646 5.117514 4.420309 4.759772 17 H 7.032057 5.117514 5.412646 4.759772 4.420309 11 12 13 14 15 11 H 0.000000 12 H 1.760906 0.000000 13 H 3.055290 2.497577 0.000000 14 H 2.497577 3.055290 1.758698 0.000000 15 H 3.772588 3.772588 2.502272 2.502272 0.000000 16 H 3.126380 2.581095 2.515045 3.071441 1.767759 17 H 2.581095 3.126380 3.071441 2.515045 1.767759 16 17 16 H 0.000000 17 H 1.767387 0.000000 Stoichiometry C5H11Br Framework group CS[SG(C5HBr),X(H10)] Deg. of freedom 26 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 -2.062382 3.972022 0.000000 2 6 0 -0.839489 3.050950 0.000000 3 6 0 -1.222302 1.568425 0.000000 4 6 0 -0.000000 0.645731 0.000000 5 6 0 -0.404788 -0.826757 0.000000 6 35 0 1.120415 -2.054871 0.000000 7 1 0 -1.009824 -1.042108 0.879203 8 1 0 -1.009824 -1.042108 -0.879203 9 1 0 0.613860 0.847930 -0.881611 10 1 0 0.613860 0.847930 0.881611 11 1 0 -1.837346 1.355522 0.880453 12 1 0 -1.837346 1.355522 -0.880453 13 1 0 -0.222963 3.261214 -0.879349 14 1 0 -0.222963 3.261214 0.879349 15 1 0 -1.766767 5.023252 0.000000 16 1 0 -2.680720 3.794940 -0.883694 17 1 0 -2.680720 3.794940 0.883694 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6596295 0.5413664 0.5306601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 87 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 87 symmetry adapted basis functions of A" symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.2473798164 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 383.2240970180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.062382 3.972022 -0.000000 2 C 2 1.9255 1.100 -0.839489 3.050950 -0.000000 3 C 3 1.9255 1.100 -1.222302 1.568425 -0.000000 4 C 4 1.9255 1.100 0.000000 0.645731 -0.000000 5 C 5 1.9255 1.100 -0.404788 -0.826757 0.000000 6 Br 6 2.0945 1.100 1.120415 -2.054871 0.000000 7 H 7 1.4430 1.100 -1.009824 -1.042108 0.879203 8 H 8 1.4430 1.100 -1.009824 -1.042108 -0.879203 9 H 9 1.4430 1.100 0.613860 0.847930 -0.881611 10 H 10 1.4430 1.100 0.613860 0.847930 0.881611 11 H 11 1.4430 1.100 -1.837346 1.355522 0.880453 12 H 12 1.4430 1.100 -1.837346 1.355522 -0.880453 13 H 13 1.4430 1.100 -0.222963 3.261214 -0.879349 14 H 14 1.4430 1.100 -0.222963 3.261214 0.879349 15 H 15 1.4430 1.100 -1.766767 5.023252 -0.000000 16 H 16 1.4430 1.100 -2.680720 3.794940 -0.883694 17 H 17 1.4430 1.100 -2.680720 3.794940 0.883694 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 1.01D-05 NBF= 167 87 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 167 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395879/Gau-74514.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999106 0.000000 0.000000 0.042277 Ang= 4.85 deg. Initial guess orbital symmetries: 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') (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') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 6324912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 891 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1108 321. Error on total polarization charges = 0.01859 SCF Done: E(RB3LYP) = -2771.40074626 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023397 0.000000000 0.002365600 2 6 0.001860277 0.000000000 -0.001637805 3 6 -0.000288392 -0.000000000 0.001600540 4 6 0.001855472 0.000000000 0.006616661 5 6 -0.004604153 0.000000000 -0.023478197 6 35 0.000361991 -0.000000000 0.004151176 7 1 0.001312010 -0.000862560 0.005906648 8 1 0.001312010 0.000862560 0.005906648 9 1 -0.001013306 -0.000353115 0.000040575 10 1 -0.001013306 0.000353115 0.000040575 11 1 0.000668524 0.000201356 -0.000593595 12 1 0.000668524 -0.000201356 -0.000593595 13 1 -0.000587054 -0.000228163 0.000455085 14 1 -0.000587054 0.000228163 0.000455085 15 1 -0.000025290 -0.000000000 -0.000249021 16 1 0.000028176 -0.000014689 -0.000493189 17 1 0.000028176 0.000014689 -0.000493189 ------------------------------------------------------------------- Cartesian Forces: Max 0.023478197 RMS 0.003788132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005337174 RMS 0.001522188 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-02 DEPred=-1.32D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1681D-01 Trust test= 8.40D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00255 0.00275 0.00379 0.03475 Eigenvalues --- 0.03478 0.03617 0.04766 0.04776 0.04844 Eigenvalues --- 0.05308 0.05422 0.05487 0.06177 0.08120 Eigenvalues --- 0.08248 0.08256 0.12050 0.12152 0.12157 Eigenvalues --- 0.15638 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.21442 0.21919 0.21925 0.22275 0.25929 Eigenvalues --- 0.28552 0.28633 0.28771 0.30005 0.34437 Eigenvalues --- 0.34440 0.34493 0.34496 0.34557 0.34598 Eigenvalues --- 0.34599 0.34619 0.34621 0.35031 0.35048 RFO step: Lambda=-1.68582645D-03 EMin= 2.44450029D-03 Quartic linear search produced a step of 0.04483. Iteration 1 RMS(Cart)= 0.01058721 RMS(Int)= 0.00051877 Iteration 2 RMS(Cart)= 0.00037030 RMS(Int)= 0.00039536 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00039536 ClnCor: largest displacement from symmetrization is 3.24D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89310 -0.00113 -0.00072 -0.00472 -0.00544 2.88766 R2 2.06359 0.00011 -0.00002 0.00033 0.00031 2.06390 R3 2.06544 0.00018 0.00010 0.00061 0.00070 2.06615 R4 2.06544 0.00018 0.00010 0.00061 0.00070 2.06615 R5 2.89346 -0.00084 -0.00050 -0.00346 -0.00396 2.88949 R6 2.06799 0.00026 0.00013 0.00089 0.00102 2.06901 R7 2.06799 0.00026 0.00013 0.00089 0.00102 2.06901 R8 2.89405 -0.00082 -0.00061 -0.00348 -0.00408 2.88997 R9 2.06906 0.00036 0.00014 0.00122 0.00136 2.07042 R10 2.06906 0.00036 0.00014 0.00122 0.00136 2.07042 R11 2.88583 -0.00428 -0.00018 -0.01522 -0.01541 2.87042 R12 2.06573 0.00022 0.00012 0.00077 0.00089 2.06662 R13 2.06573 0.00022 0.00012 0.00077 0.00089 2.06662 R14 3.70044 0.00416 0.01324 0.02981 0.04305 3.74349 R15 2.05750 -0.00057 0.00006 -0.00166 -0.00160 2.05589 R16 2.05750 -0.00057 0.00006 -0.00166 -0.00160 2.05589 A1 1.94221 0.00010 -0.00016 0.00030 0.00014 1.94235 A2 1.93309 0.00051 0.00029 0.00368 0.00396 1.93705 A3 1.93309 0.00051 0.00029 0.00368 0.00396 1.93705 A4 1.88506 -0.00034 -0.00011 -0.00250 -0.00260 1.88246 A5 1.88506 -0.00034 -0.00011 -0.00250 -0.00260 1.88246 A6 1.88325 -0.00050 -0.00022 -0.00307 -0.00330 1.87995 A7 1.96364 0.00008 -0.00011 0.00221 0.00209 1.96573 A8 1.91178 0.00010 0.00008 0.00175 0.00183 1.91361 A9 1.91178 0.00010 0.00008 0.00175 0.00183 1.91361 A10 1.90381 0.00004 0.00017 0.00117 0.00134 1.90515 A11 1.90381 0.00004 0.00017 0.00117 0.00134 1.90515 A12 1.86646 -0.00038 -0.00042 -0.00864 -0.00905 1.85741 A13 1.96472 -0.00074 -0.00003 -0.00175 -0.00178 1.96294 A14 1.90574 0.00025 0.00020 0.00182 0.00201 1.90775 A15 1.90574 0.00025 0.00020 0.00182 0.00201 1.90775 A16 1.90835 0.00040 0.00002 0.00336 0.00337 1.91173 A17 1.90835 0.00040 0.00002 0.00336 0.00337 1.91173 A18 1.86846 -0.00056 -0.00042 -0.00900 -0.00942 1.85903 A19 1.94914 -0.00358 0.00014 -0.01619 -0.01601 1.93313 A20 1.91426 0.00085 0.00005 0.00192 0.00201 1.91627 A21 1.91426 0.00085 0.00005 0.00192 0.00201 1.91627 A22 1.90414 0.00150 0.00008 0.00997 0.01003 1.91417 A23 1.90414 0.00150 0.00008 0.00997 0.01003 1.91417 A24 1.87641 -0.00103 -0.00043 -0.00718 -0.00766 1.86875 A25 1.98043 -0.00280 0.00075 -0.02395 -0.02281 1.95762 A26 1.91560 0.00534 -0.00072 0.03988 0.03795 1.95355 A27 1.91560 0.00534 -0.00072 0.03988 0.03795 1.95355 A28 1.88470 -0.00345 0.00074 -0.04071 -0.03962 1.84509 A29 1.88470 -0.00345 0.00074 -0.04071 -0.03962 1.84509 A30 1.87984 -0.00118 -0.00079 0.02596 0.02268 1.90252 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02101 0.00017 0.00020 0.00421 0.00441 -1.01660 D3 1.02101 -0.00017 -0.00020 -0.00421 -0.00441 1.01660 D4 -1.04444 -0.00002 -0.00005 -0.00048 -0.00053 -1.04497 D5 1.07615 0.00015 0.00016 0.00372 0.00388 1.08003 D6 3.11817 -0.00019 -0.00025 -0.00469 -0.00494 3.11322 D7 1.04444 0.00002 0.00005 0.00048 0.00053 1.04497 D8 -3.11817 0.00019 0.00025 0.00469 0.00494 -3.11322 D9 -1.07615 -0.00015 -0.00016 -0.00372 -0.00388 -1.08003 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01876 0.00019 0.00014 0.00437 0.00452 -1.01424 D12 1.01876 -0.00019 -0.00014 -0.00437 -0.00452 1.01424 D13 1.01647 -0.00021 -0.00016 -0.00451 -0.00467 1.01181 D14 3.13931 -0.00001 -0.00001 -0.00014 -0.00015 3.13916 D15 -1.10636 -0.00040 -0.00030 -0.00889 -0.00919 -1.11555 D16 -1.01647 0.00021 0.00016 0.00451 0.00467 -1.01181 D17 1.10636 0.00040 0.00030 0.00889 0.00919 1.11555 D18 -3.13931 0.00001 0.00001 0.00014 0.00015 -3.13916 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.02850 0.00012 0.00023 0.00323 0.00347 -1.02503 D21 1.02850 -0.00012 -0.00023 -0.00323 -0.00347 1.02503 D22 1.02024 -0.00011 -0.00025 -0.00350 -0.00375 1.01650 D23 3.13334 0.00001 -0.00002 -0.00027 -0.00028 3.13306 D24 -1.09285 -0.00024 -0.00048 -0.00673 -0.00721 -1.10007 D25 -1.02024 0.00011 0.00025 0.00350 0.00375 -1.01650 D26 1.09285 0.00024 0.00048 0.00673 0.00721 1.10007 D27 -3.13334 -0.00001 0.00002 0.00027 0.00028 -3.13306 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.03139 -0.00248 0.00094 -0.03977 -0.03956 -1.07095 D30 1.03139 0.00248 -0.00094 0.03977 0.03956 1.07095 D31 1.02262 0.00023 -0.00021 0.00134 0.00116 1.02379 D32 3.13283 -0.00225 0.00073 -0.03843 -0.03839 3.09443 D33 -1.08758 0.00272 -0.00115 0.04111 0.04072 -1.04686 D34 -1.02262 -0.00023 0.00021 -0.00134 -0.00116 -1.02379 D35 1.08758 -0.00272 0.00115 -0.04111 -0.04072 1.04686 D36 -3.13283 0.00225 -0.00073 0.03843 0.03839 -3.09443 Item Value Threshold Converged? Maximum Force 0.005337 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.051750 0.001800 NO RMS Displacement 0.010427 0.001200 NO Predicted change in Energy=-8.929893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001135 0.000000 0.009041 2 6 0 0.004240 0.000000 1.537120 3 6 0 1.416783 0.000000 2.122551 4 6 0 1.415618 0.000000 3.651855 5 6 0 2.835548 0.000000 4.191338 6 35 0 2.882565 0.000000 6.171750 7 1 0 3.387170 -0.885736 3.883477 8 1 0 3.387170 0.885736 3.883477 9 1 0 0.881211 0.879508 4.021790 10 1 0 0.881211 -0.879508 4.021790 11 1 0 1.960547 -0.877952 1.756630 12 1 0 1.960547 0.877952 1.756630 13 1 0 -0.537673 0.876824 1.906255 14 1 0 -0.537673 -0.876824 1.906255 15 1 0 -1.017310 0.000000 -0.385417 16 1 0 0.512728 0.882932 -0.383557 17 1 0 0.512728 -0.882932 -0.383557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528082 0.000000 3 C 2.543814 1.529055 0.000000 4 C 3.907794 2.542458 1.529304 0.000000 5 C 5.052277 3.880873 2.508539 1.518961 0.000000 6 Br 6.803060 5.455690 4.306335 2.915785 1.980970 7 H 5.221209 4.211192 2.787079 2.173751 1.087931 8 H 5.221209 4.211192 2.787079 2.173751 1.087931 9 H 4.201218 2.777805 2.160435 1.093608 2.149817 10 H 4.201218 2.777805 2.160435 1.093608 2.149817 11 H 2.768423 2.155486 1.095617 2.158616 2.732074 12 H 2.768423 2.155486 1.095617 2.158616 2.732074 13 H 2.158369 1.094875 2.153022 2.762478 4.167618 14 H 2.158369 1.094875 2.153022 2.762478 4.167618 15 H 1.092166 2.177088 3.494956 4.713672 5.982575 16 H 1.093357 2.174196 2.806683 4.228396 5.206220 17 H 1.093357 2.174196 2.806683 4.228396 5.206220 6 7 8 9 10 6 Br 0.000000 7 H 2.505064 0.000000 8 H 2.505064 1.771472 0.000000 9 H 3.066150 3.068395 2.509780 0.000000 10 H 3.066150 2.509780 3.068395 1.759017 0.000000 11 H 4.595019 2.561014 3.109555 3.063427 2.509167 12 H 4.595019 3.109555 2.561014 2.509167 3.063427 13 H 5.537264 4.735020 4.394755 2.547298 3.094095 14 H 5.537264 4.394755 4.735020 3.094095 2.547298 15 H 7.629251 6.197373 6.197373 4.878668 4.878668 16 H 7.026219 5.440422 5.144901 4.420733 4.759103 17 H 7.026219 5.144901 5.440422 4.759103 4.420733 11 12 13 14 15 11 H 0.000000 12 H 1.755905 0.000000 13 H 3.056588 2.502696 0.000000 14 H 2.502696 3.056588 1.753649 0.000000 15 H 3.771843 3.771843 2.500127 2.500127 0.000000 16 H 3.126867 2.583913 2.519250 3.072999 1.766519 17 H 2.583913 3.126867 3.072999 2.519250 1.766519 16 17 16 H 0.000000 17 H 1.765864 0.000000 Stoichiometry C5H11Br Framework group CS[SG(C5HBr),X(H10)] Deg. of freedom 26 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 -2.039593 3.974140 -0.000000 2 6 0 -0.826210 3.045304 -0.000000 3 6 0 -1.216947 1.567017 -0.000000 4 6 0 0.000000 0.640836 -0.000000 5 6 0 -0.431757 -0.815471 0.000000 6 35 0 1.114742 -2.053446 0.000000 7 1 0 -1.011005 -1.067536 0.885736 8 1 0 -1.011005 -1.067536 -0.885736 9 1 0 0.618179 0.841578 -0.879508 10 1 0 0.618179 0.841578 0.879508 11 1 0 -1.837605 1.356399 0.877952 12 1 0 -1.837605 1.356399 -0.877952 13 1 0 -0.204117 3.252501 -0.876824 14 1 0 -0.204117 3.252501 0.876824 15 1 0 -1.735891 5.023231 -0.000000 16 1 0 -2.661965 3.805279 -0.882932 17 1 0 -2.661965 3.805279 0.882932 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4850493 0.5435867 0.5325546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 87 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 87 symmetry adapted basis functions of A" symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 383.2033184441 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 383.1800192866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.039593 3.974140 -0.000000 2 C 2 1.9255 1.100 -0.826210 3.045304 -0.000000 3 C 3 1.9255 1.100 -1.216947 1.567017 -0.000000 4 C 4 1.9255 1.100 -0.000000 0.640836 -0.000000 5 C 5 1.9255 1.100 -0.431757 -0.815471 0.000000 6 Br 6 2.0945 1.100 1.114742 -2.053446 0.000000 7 H 7 1.4430 1.100 -1.011005 -1.067536 0.885736 8 H 8 1.4430 1.100 -1.011005 -1.067536 -0.885736 9 H 9 1.4430 1.100 0.618179 0.841578 -0.879508 10 H 10 1.4430 1.100 0.618179 0.841578 0.879508 11 H 11 1.4430 1.100 -1.837605 1.356399 0.877952 12 H 12 1.4430 1.100 -1.837605 1.356399 -0.877952 13 H 13 1.4430 1.100 -0.204117 3.252501 -0.876824 14 H 14 1.4430 1.100 -0.204117 3.252501 0.876824 15 H 15 1.4430 1.100 -1.735891 5.023231 -0.000000 16 H 16 1.4430 1.100 -2.661965 3.805279 -0.882932 17 H 17 1.4430 1.100 -2.661965 3.805279 0.882932 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 1.00D-05 NBF= 167 87 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 167 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395879/Gau-74514.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.001736 Ang= 0.20 deg. Initial guess orbital symmetries: 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') (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') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 6359808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1044 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1100 117. Error on total polarization charges = 0.01865 SCF Done: E(RB3LYP) = -2771.40185516 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263769 -0.000000000 0.000379642 2 6 0.000435134 -0.000000000 -0.000789510 3 6 -0.000390532 -0.000000000 -0.000622895 4 6 0.002067586 0.000000000 0.003272298 5 6 -0.001897148 0.000000000 -0.008575557 6 35 0.000326310 -0.000000000 0.002420541 7 1 -0.000307874 0.000042316 0.002160637 8 1 -0.000307874 -0.000042316 0.002160637 9 1 0.000236794 -0.000147958 -0.000100911 10 1 0.000236794 0.000147958 -0.000100911 11 1 0.000017203 0.000050995 -0.000027114 12 1 0.000017203 -0.000050995 -0.000027114 13 1 -0.000061414 0.000023366 0.000096551 14 1 -0.000061414 -0.000023366 0.000096551 15 1 -0.000043408 0.000000000 -0.000206246 16 1 -0.000001796 -0.000010353 -0.000068300 17 1 -0.000001796 0.000010353 -0.000068300 ------------------------------------------------------------------- Cartesian Forces: Max 0.008575557 RMS 0.001464945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696010 RMS 0.000572446 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-03 DEPred=-8.93D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4853D-01 4.2367D-01 Trust test= 1.24D+00 RLast= 1.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00255 0.00275 0.00379 0.03443 Eigenvalues --- 0.03465 0.03681 0.04338 0.04758 0.04836 Eigenvalues --- 0.04886 0.05405 0.05421 0.05448 0.08015 Eigenvalues --- 0.08261 0.08287 0.11952 0.12161 0.12181 Eigenvalues --- 0.14494 0.16000 0.16000 0.16006 0.16014 Eigenvalues --- 0.21395 0.21900 0.22086 0.22222 0.25898 Eigenvalues --- 0.28566 0.28754 0.29201 0.30056 0.34440 Eigenvalues --- 0.34446 0.34491 0.34496 0.34557 0.34598 Eigenvalues --- 0.34599 0.34621 0.34659 0.35031 0.35109 RFO step: Lambda=-1.16213709D-04 EMin= 2.44450029D-03 Quartic linear search produced a step of 0.47563. Iteration 1 RMS(Cart)= 0.00859775 RMS(Int)= 0.00032352 Iteration 2 RMS(Cart)= 0.00013485 RMS(Int)= 0.00029793 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00029793 ClnCor: largest displacement from symmetrization is 1.12D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88766 -0.00004 -0.00259 0.00123 -0.00135 2.88630 R2 2.06390 0.00011 0.00015 0.00037 0.00051 2.06441 R3 2.06615 0.00002 0.00033 -0.00012 0.00022 2.06636 R4 2.06615 0.00002 0.00033 -0.00012 0.00022 2.06636 R5 2.88949 0.00021 -0.00189 0.00215 0.00027 2.88976 R6 2.06901 0.00008 0.00049 0.00008 0.00057 2.06958 R7 2.06901 0.00008 0.00049 0.00008 0.00057 2.06958 R8 2.88997 0.00124 -0.00194 0.00747 0.00552 2.89549 R9 2.07042 -0.00002 0.00065 -0.00049 0.00016 2.07057 R10 2.07042 -0.00002 0.00065 -0.00049 0.00016 2.07057 R11 2.87042 -0.00270 -0.00733 -0.00808 -0.01540 2.85502 R12 2.06662 -0.00027 0.00042 -0.00139 -0.00097 2.06565 R13 2.06662 -0.00027 0.00042 -0.00139 -0.00097 2.06565 R14 3.74349 0.00243 0.02048 0.01042 0.03089 3.77438 R15 2.05589 -0.00080 -0.00076 -0.00278 -0.00354 2.05235 R16 2.05589 -0.00080 -0.00076 -0.00278 -0.00354 2.05235 A1 1.94235 0.00023 0.00007 0.00217 0.00224 1.94459 A2 1.93705 0.00004 0.00189 -0.00098 0.00091 1.93796 A3 1.93705 0.00004 0.00189 -0.00098 0.00091 1.93796 A4 1.88246 -0.00013 -0.00124 -0.00012 -0.00136 1.88109 A5 1.88246 -0.00013 -0.00124 -0.00012 -0.00136 1.88109 A6 1.87995 -0.00007 -0.00157 0.00000 -0.00157 1.87837 A7 1.96573 0.00048 0.00100 0.00306 0.00405 1.96978 A8 1.91361 -0.00011 0.00087 -0.00069 0.00018 1.91379 A9 1.91361 -0.00011 0.00087 -0.00069 0.00018 1.91379 A10 1.90515 -0.00016 0.00064 -0.00139 -0.00076 1.90439 A11 1.90515 -0.00016 0.00064 -0.00139 -0.00076 1.90439 A12 1.85741 0.00004 -0.00431 0.00097 -0.00334 1.85407 A13 1.96294 0.00048 -0.00085 0.00450 0.00365 1.96659 A14 1.90775 -0.00014 0.00096 -0.00131 -0.00035 1.90740 A15 1.90775 -0.00014 0.00096 -0.00131 -0.00035 1.90740 A16 1.91173 -0.00013 0.00161 -0.00170 -0.00010 1.91163 A17 1.91173 -0.00013 0.00161 -0.00170 -0.00010 1.91163 A18 1.85903 0.00004 -0.00448 0.00135 -0.00313 1.85591 A19 1.93313 0.00029 -0.00762 0.00795 0.00035 1.93347 A20 1.91627 -0.00007 0.00096 -0.00094 0.00004 1.91631 A21 1.91627 -0.00007 0.00096 -0.00094 0.00004 1.91631 A22 1.91417 -0.00013 0.00477 -0.00498 -0.00022 1.91394 A23 1.91417 -0.00013 0.00477 -0.00498 -0.00022 1.91394 A24 1.86875 0.00011 -0.00364 0.00368 0.00001 1.86876 A25 1.95762 -0.00023 -0.01085 0.00132 -0.00924 1.94839 A26 1.95355 0.00113 0.01805 -0.00039 0.01668 1.97023 A27 1.95355 0.00113 0.01805 -0.00039 0.01668 1.97023 A28 1.84509 -0.00116 -0.01884 -0.00510 -0.02367 1.82141 A29 1.84509 -0.00116 -0.01884 -0.00510 -0.02367 1.82141 A30 1.90252 0.00004 0.01079 0.00942 0.01835 1.92087 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01660 0.00004 0.00210 -0.00019 0.00191 -1.01469 D3 1.01660 -0.00004 -0.00210 0.00019 -0.00191 1.01469 D4 -1.04497 0.00002 -0.00025 0.00064 0.00039 -1.04458 D5 1.08003 0.00006 0.00185 0.00046 0.00230 1.08233 D6 3.11322 -0.00002 -0.00235 0.00083 -0.00152 3.11170 D7 1.04497 -0.00002 0.00025 -0.00064 -0.00039 1.04458 D8 -3.11322 0.00002 0.00235 -0.00083 0.00152 -3.11170 D9 -1.08003 -0.00006 -0.00185 -0.00046 -0.00230 -1.08233 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01424 0.00005 0.00215 -0.00008 0.00207 -1.01216 D12 1.01424 -0.00005 -0.00215 0.00008 -0.00207 1.01216 D13 1.01181 -0.00007 -0.00222 -0.00019 -0.00241 1.00939 D14 3.13916 -0.00001 -0.00007 -0.00027 -0.00034 3.13882 D15 -1.11555 -0.00012 -0.00437 -0.00012 -0.00449 -1.12003 D16 -1.01181 0.00007 0.00222 0.00019 0.00241 -1.00939 D17 1.11555 0.00012 0.00437 0.00012 0.00449 1.12003 D18 -3.13916 0.00001 0.00007 0.00027 0.00034 -3.13882 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.02503 -0.00002 0.00165 -0.00168 -0.00003 -1.02506 D21 1.02503 0.00002 -0.00165 0.00168 0.00003 1.02506 D22 1.01650 -0.00005 -0.00178 -0.00016 -0.00194 1.01456 D23 3.13306 -0.00007 -0.00013 -0.00184 -0.00197 3.13109 D24 -1.10007 -0.00002 -0.00343 0.00152 -0.00191 -1.10198 D25 -1.01650 0.00005 0.00178 0.00016 0.00194 -1.01456 D26 1.10007 0.00002 0.00343 -0.00152 0.00191 1.10198 D27 -3.13306 0.00007 0.00013 0.00184 0.00197 -3.13109 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.07095 -0.00086 -0.01881 -0.00587 -0.02521 -1.09616 D30 1.07095 0.00086 0.01881 0.00587 0.02521 1.09616 D31 1.02379 -0.00001 0.00055 -0.00069 -0.00012 1.02366 D32 3.09443 -0.00087 -0.01826 -0.00656 -0.02533 3.06910 D33 -1.04686 0.00085 0.01937 0.00518 0.02508 -1.02177 D34 -1.02379 0.00001 -0.00055 0.00069 0.00012 -1.02366 D35 1.04686 -0.00085 -0.01937 -0.00518 -0.02508 1.02177 D36 -3.09443 0.00087 0.01826 0.00656 0.02533 -3.06910 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.036570 0.001800 NO RMS Displacement 0.008562 0.001200 NO Predicted change in Energy=-1.723337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005128 -0.000000 0.006126 2 6 0 0.004601 -0.000000 1.533461 3 6 0 1.417441 -0.000000 2.118545 4 6 0 1.422301 -0.000000 3.650765 5 6 0 2.836527 0.000000 4.182281 6 35 0 2.872651 0.000000 6.179271 7 1 0 3.392765 -0.889959 3.902829 8 1 0 3.392765 0.889959 3.902829 9 1 0 0.889636 0.879102 4.022665 10 1 0 0.889636 -0.879102 4.022665 11 1 0 1.961525 -0.876992 1.750558 12 1 0 1.961525 0.876992 1.750558 13 1 0 -0.537495 0.875970 1.905240 14 1 0 -0.537495 -0.875970 1.905240 15 1 0 -1.024651 -0.000000 -0.386292 16 1 0 0.504971 0.882518 -0.389656 17 1 0 0.504971 -0.882518 -0.389656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527366 0.000000 3 C 2.546766 1.529196 0.000000 4 C 3.914198 2.548106 1.532227 0.000000 5 C 5.051264 3.877634 2.504558 1.510809 0.000000 6 Br 6.810972 5.459786 4.313599 2.914938 1.997317 7 H 5.246141 4.229135 2.806706 2.176762 1.086057 8 H 5.246141 4.229135 2.806706 2.176762 1.086057 9 H 4.207850 2.784285 2.162653 1.093097 2.142121 10 H 4.207850 2.784285 2.162653 1.093097 2.142121 11 H 2.771259 2.155411 1.095699 2.161172 2.729106 12 H 2.771259 2.155411 1.095699 2.161172 2.729106 13 H 2.158095 1.095177 2.152812 2.766763 4.163684 14 H 2.158095 1.095177 2.152812 2.766763 4.163684 15 H 1.092437 2.178259 3.498288 4.720741 5.981684 16 H 1.093473 2.174302 2.811141 4.236193 5.207456 17 H 1.093473 2.174302 2.811141 4.236193 5.207456 6 7 8 9 10 6 Br 0.000000 7 H 2.498947 0.000000 8 H 2.498947 1.779918 0.000000 9 H 3.058778 3.067506 2.506019 0.000000 10 H 3.058778 2.506019 3.067506 1.758203 0.000000 11 H 4.605733 2.584742 3.130948 3.065172 2.512254 12 H 4.605733 3.130948 2.584742 2.512254 3.065172 13 H 5.537487 4.749296 4.408798 2.553468 3.098462 14 H 5.537487 4.408798 4.749296 3.098462 2.553468 15 H 7.635154 6.221105 6.221105 4.886329 4.886329 16 H 7.038150 5.468680 5.173475 4.429058 4.766534 17 H 7.038150 5.173475 5.468680 4.766534 4.429058 11 12 13 14 15 11 H 0.000000 12 H 1.753984 0.000000 13 H 3.056453 2.503803 0.000000 14 H 2.503803 3.056453 1.751940 0.000000 15 H 3.775246 3.775246 2.501152 2.501152 0.000000 16 H 3.130166 2.588840 2.520581 3.073364 1.765954 17 H 2.588840 3.130166 3.073364 2.520581 1.765954 16 17 16 H 0.000000 17 H 1.765036 0.000000 Stoichiometry C5H11Br Framework group CS[SG(C5HBr),X(H10)] Deg. of freedom 26 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 -1.984973 4.007608 0.000000 2 6 0 -0.789723 3.056699 0.000000 3 6 0 -1.202098 1.584155 0.000000 4 6 0 -0.000000 0.634059 0.000000 5 6 0 -0.455362 -0.806493 0.000000 6 35 0 1.092972 -2.068212 0.000000 7 1 0 -1.018676 -1.071392 0.889959 8 1 0 -1.018676 -1.071392 -0.889959 9 1 0 0.621466 0.823324 -0.879102 10 1 0 0.621466 0.823324 0.879102 11 1 0 -1.827539 1.383493 0.876992 12 1 0 -1.827539 1.383493 -0.876992 13 1 0 -0.162527 3.253457 -0.875970 14 1 0 -0.162527 3.253457 0.875970 15 1 0 -1.663971 5.051819 0.000000 16 1 0 -2.611286 3.850841 -0.882518 17 1 0 -2.611286 3.850841 0.882518 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4155833 0.5424247 0.5313518 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 87 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 87 symmetry adapted basis functions of A" symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 382.6931756234 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 382.6699019550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.984973 4.007608 0.000000 2 C 2 1.9255 1.100 -0.789723 3.056699 0.000000 3 C 3 1.9255 1.100 -1.202098 1.584155 0.000000 4 C 4 1.9255 1.100 -0.000000 0.634059 0.000000 5 C 5 1.9255 1.100 -0.455362 -0.806493 0.000000 6 Br 6 2.0945 1.100 1.092972 -2.068212 0.000000 7 H 7 1.4430 1.100 -1.018676 -1.071392 0.889959 8 H 8 1.4430 1.100 -1.018676 -1.071392 -0.889959 9 H 9 1.4430 1.100 0.621466 0.823324 -0.879102 10 H 10 1.4430 1.100 0.621466 0.823324 0.879102 11 H 11 1.4430 1.100 -1.827539 1.383493 0.876992 12 H 12 1.4430 1.100 -1.827539 1.383493 -0.876992 13 H 13 1.4430 1.100 -0.162527 3.253457 -0.875970 14 H 14 1.4430 1.100 -0.162527 3.253457 0.875970 15 H 15 1.4430 1.100 -1.663971 5.051819 0.000000 16 H 16 1.4430 1.100 -2.611286 3.850841 -0.882518 17 H 17 1.4430 1.100 -2.611286 3.850841 0.882518 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 1.00D-05 NBF= 167 87 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 167 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395879/Gau-74514.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 -0.000000 0.006304 Ang= 0.72 deg. Initial guess orbital symmetries: 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') (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') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 6307500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 905 50. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 937 116. Error on total polarization charges = 0.01870 SCF Done: E(RB3LYP) = -2771.40203803 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188370 -0.000000000 -0.000225240 2 6 -0.000403616 0.000000000 0.000503415 3 6 0.000165817 0.000000000 -0.000744016 4 6 -0.000324522 -0.000000000 0.000332794 5 6 0.000331760 -0.000000000 -0.000485041 6 35 0.000000116 0.000000000 0.000688736 7 1 0.000023085 0.000037076 -0.000042124 8 1 0.000023085 -0.000037076 -0.000042124 9 1 -0.000014224 0.000087521 -0.000225855 10 1 -0.000014224 -0.000087521 -0.000225855 11 1 -0.000086299 -0.000056427 0.000173032 12 1 -0.000086299 0.000056427 0.000173032 13 1 0.000083692 0.000046100 -0.000057932 14 1 0.000083692 -0.000046100 -0.000057932 15 1 0.000029319 0.000000000 0.000143137 16 1 0.000000124 0.000013121 0.000045986 17 1 0.000000124 -0.000013121 0.000045986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744016 RMS 0.000215866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689161 RMS 0.000121015 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-04 DEPred=-1.72D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5694D-01 Trust test= 1.06D+00 RLast= 8.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00255 0.00275 0.00379 0.03415 Eigenvalues --- 0.03440 0.03680 0.04052 0.04748 0.04783 Eigenvalues --- 0.04862 0.05386 0.05440 0.05489 0.08041 Eigenvalues --- 0.08318 0.08333 0.11954 0.12191 0.12214 Eigenvalues --- 0.14134 0.16000 0.16000 0.16004 0.16028 Eigenvalues --- 0.21033 0.21898 0.22104 0.22152 0.25811 Eigenvalues --- 0.28564 0.28742 0.29324 0.30002 0.34440 Eigenvalues --- 0.34452 0.34494 0.34496 0.34562 0.34598 Eigenvalues --- 0.34599 0.34621 0.34662 0.35031 0.35071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.12642510D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03122 -0.03122 Iteration 1 RMS(Cart)= 0.00148211 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 ClnCor: largest displacement from symmetrization is 1.11D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88630 -0.00001 -0.00004 -0.00008 -0.00012 2.88618 R2 2.06441 -0.00008 0.00002 -0.00023 -0.00022 2.06419 R3 2.06636 -0.00001 0.00001 -0.00001 -0.00000 2.06636 R4 2.06636 -0.00001 0.00001 -0.00001 -0.00000 2.06636 R5 2.88976 -0.00014 0.00001 -0.00053 -0.00052 2.88924 R6 2.06958 -0.00002 0.00002 -0.00007 -0.00005 2.06954 R7 2.06958 -0.00002 0.00002 -0.00007 -0.00005 2.06954 R8 2.89549 0.00000 0.00017 -0.00007 0.00010 2.89559 R9 2.07057 -0.00006 0.00000 -0.00015 -0.00015 2.07042 R10 2.07057 -0.00006 0.00000 -0.00015 -0.00015 2.07042 R11 2.85502 0.00039 -0.00048 0.00130 0.00082 2.85583 R12 2.06565 0.00000 -0.00003 0.00002 -0.00001 2.06564 R13 2.06565 0.00000 -0.00003 0.00002 -0.00001 2.06564 R14 3.77438 0.00069 0.00096 0.00303 0.00399 3.77838 R15 2.05235 -0.00001 -0.00011 -0.00002 -0.00013 2.05222 R16 2.05235 -0.00001 -0.00011 -0.00002 -0.00013 2.05222 A1 1.94459 -0.00016 0.00007 -0.00114 -0.00107 1.94352 A2 1.93796 -0.00003 0.00003 -0.00007 -0.00004 1.93792 A3 1.93796 -0.00003 0.00003 -0.00007 -0.00004 1.93792 A4 1.88109 0.00009 -0.00004 0.00043 0.00039 1.88148 A5 1.88109 0.00009 -0.00004 0.00043 0.00039 1.88148 A6 1.87837 0.00005 -0.00005 0.00050 0.00045 1.87882 A7 1.96978 -0.00030 0.00013 -0.00185 -0.00172 1.96806 A8 1.91379 0.00008 0.00001 0.00015 0.00016 1.91395 A9 1.91379 0.00008 0.00001 0.00015 0.00016 1.91395 A10 1.90439 0.00008 -0.00002 0.00016 0.00013 1.90452 A11 1.90439 0.00008 -0.00002 0.00016 0.00013 1.90452 A12 1.85407 0.00001 -0.00010 0.00143 0.00133 1.85540 A13 1.96659 -0.00029 0.00011 -0.00195 -0.00184 1.96475 A14 1.90740 0.00012 -0.00001 0.00072 0.00071 1.90811 A15 1.90740 0.00012 -0.00001 0.00072 0.00071 1.90811 A16 1.91163 0.00001 -0.00000 -0.00066 -0.00066 1.91097 A17 1.91163 0.00001 -0.00000 -0.00066 -0.00066 1.91097 A18 1.85591 0.00005 -0.00010 0.00205 0.00196 1.85786 A19 1.93347 0.00015 0.00001 0.00023 0.00024 1.93371 A20 1.91631 -0.00018 0.00000 -0.00186 -0.00186 1.91445 A21 1.91631 -0.00018 0.00000 -0.00186 -0.00186 1.91445 A22 1.91394 0.00005 -0.00001 0.00109 0.00108 1.91502 A23 1.91394 0.00005 -0.00001 0.00109 0.00108 1.91502 A24 1.86876 0.00010 0.00000 0.00135 0.00135 1.87011 A25 1.94839 -0.00003 -0.00029 -0.00025 -0.00054 1.94785 A26 1.97023 0.00001 0.00052 0.00034 0.00084 1.97107 A27 1.97023 0.00001 0.00052 0.00034 0.00084 1.97107 A28 1.82141 0.00002 -0.00074 -0.00007 -0.00080 1.82061 A29 1.82141 0.00002 -0.00074 -0.00007 -0.00080 1.82061 A30 1.92087 -0.00004 0.00057 -0.00036 0.00019 1.92106 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01469 -0.00005 0.00006 -0.00095 -0.00089 -1.01558 D3 1.01469 0.00005 -0.00006 0.00095 0.00089 1.01558 D4 -1.04458 -0.00001 0.00001 -0.00027 -0.00025 -1.04483 D5 1.08233 -0.00006 0.00007 -0.00122 -0.00115 1.08118 D6 3.11170 0.00004 -0.00005 0.00069 0.00064 3.11234 D7 1.04458 0.00001 -0.00001 0.00027 0.00025 1.04483 D8 -3.11170 -0.00004 0.00005 -0.00069 -0.00064 -3.11234 D9 -1.08233 0.00006 -0.00007 0.00122 0.00115 -1.08118 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01216 -0.00010 0.00006 -0.00164 -0.00157 -1.01374 D12 1.01216 0.00010 -0.00006 0.00164 0.00157 1.01374 D13 1.00939 0.00005 -0.00008 0.00094 0.00087 1.01026 D14 3.13882 -0.00005 -0.00001 -0.00069 -0.00070 3.13812 D15 -1.12003 0.00015 -0.00014 0.00258 0.00244 -1.11760 D16 -1.00939 -0.00005 0.00008 -0.00094 -0.00087 -1.01026 D17 1.12003 -0.00015 0.00014 -0.00258 -0.00244 1.11760 D18 -3.13882 0.00005 0.00001 0.00069 0.00070 -3.13812 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.02506 0.00004 -0.00000 0.00028 0.00028 -1.02478 D21 1.02506 -0.00004 0.00000 -0.00028 -0.00028 1.02478 D22 1.01456 0.00003 -0.00006 0.00086 0.00080 1.01536 D23 3.13109 0.00007 -0.00006 0.00115 0.00108 3.13217 D24 -1.10198 -0.00001 -0.00006 0.00058 0.00052 -1.10146 D25 -1.01456 -0.00003 0.00006 -0.00086 -0.00080 -1.01536 D26 1.10198 0.00001 0.00006 -0.00058 -0.00052 1.10146 D27 -3.13109 -0.00007 0.00006 -0.00115 -0.00108 -3.13217 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.09616 0.00002 -0.00079 -0.00003 -0.00083 -1.09698 D30 1.09616 -0.00002 0.00079 0.00003 0.00083 1.09698 D31 1.02366 0.00009 -0.00000 0.00146 0.00145 1.02512 D32 3.06910 0.00011 -0.00079 0.00143 0.00063 3.06973 D33 -1.02177 0.00007 0.00078 0.00149 0.00228 -1.01949 D34 -1.02366 -0.00009 0.00000 -0.00146 -0.00145 -1.02512 D35 1.02177 -0.00007 -0.00078 -0.00149 -0.00228 1.01949 D36 -3.06910 -0.00011 0.00079 -0.00143 -0.00063 -3.06973 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.006487 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-4.064316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005090 -0.000000 0.007094 2 6 0 0.004424 -0.000000 1.534365 3 6 0 1.417932 -0.000000 2.117108 4 6 0 1.422400 -0.000000 3.649382 5 6 0 2.836766 0.000000 4.181756 6 35 0 2.870858 0.000000 6.180897 7 1 0 3.393583 -0.889963 3.903737 8 1 0 3.393583 0.889963 3.903737 9 1 0 0.889035 0.879534 4.019232 10 1 0 0.889035 -0.879534 4.019232 11 1 0 1.961496 -0.877572 1.749967 12 1 0 1.961496 0.877572 1.749967 13 1 0 -0.536899 0.876387 1.906215 14 1 0 -0.536899 -0.876387 1.906215 15 1 0 -1.024870 -0.000000 -0.384335 16 1 0 0.504848 0.882661 -0.388571 17 1 0 0.504848 -0.882661 -0.388571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527301 0.000000 3 C 2.545025 1.528919 0.000000 4 C 3.912032 2.546361 1.532281 0.000000 5 C 5.050144 3.876963 2.505167 1.511242 0.000000 6 Br 6.810794 5.459551 4.315712 2.916607 1.999431 7 H 5.246602 4.229935 2.808429 2.177680 1.085990 8 H 5.246602 4.229935 2.808429 2.177680 1.085990 9 H 4.203605 2.780410 2.161339 1.093091 2.143280 10 H 4.203605 2.780410 2.161339 1.093091 2.143280 11 H 2.770415 2.155631 1.095622 2.160679 2.729438 12 H 2.770415 2.155631 1.095622 2.160679 2.729438 13 H 2.158133 1.095151 2.152647 2.765056 4.162662 14 H 2.158133 1.095151 2.152647 2.765056 4.162662 15 H 1.092322 2.177350 3.496354 4.718051 5.980085 16 H 1.093471 2.174212 2.809135 4.233918 5.206229 17 H 1.093471 2.174212 2.809135 4.233918 5.206229 6 7 8 9 10 6 Br 0.000000 7 H 2.500147 0.000000 8 H 2.500147 1.779926 0.000000 9 H 3.061698 3.068749 2.507231 0.000000 10 H 3.061698 2.507231 3.068749 1.759069 0.000000 11 H 4.607625 2.586455 3.132695 3.063847 2.509928 12 H 4.607625 3.132695 2.586455 2.509928 3.063847 13 H 5.536583 4.749607 4.408963 2.549144 3.095381 14 H 5.536583 4.408963 4.749607 3.095381 2.549144 15 H 7.634065 6.221118 6.221118 4.881394 4.881394 16 H 7.038110 5.469085 5.173852 4.424515 4.762527 17 H 7.038110 5.173852 5.469085 4.762527 4.424515 11 12 13 14 15 11 H 0.000000 12 H 1.755143 0.000000 13 H 3.056592 2.503276 0.000000 14 H 2.503276 3.056592 1.752773 0.000000 15 H 3.774090 3.774090 2.500558 2.500558 0.000000 16 H 3.129471 2.587507 2.520182 3.073358 1.766110 17 H 2.587507 3.129471 3.073358 2.520182 1.766110 16 17 16 H 0.000000 17 H 1.765323 0.000000 Stoichiometry C5H11Br Framework group CS[SG(C5HBr),X(H10)] Deg. of freedom 26 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 -1.971855 4.013357 0.000000 2 6 0 -0.779694 3.058685 0.000000 3 6 0 -1.199216 1.588449 0.000000 4 6 0 0.000000 0.634633 0.000000 5 6 0 -0.459566 -0.805038 -0.000000 6 35 0 1.087508 -2.071642 -0.000000 7 1 0 -1.022994 -1.069404 0.889963 8 1 0 -1.022994 -1.069404 -0.889963 9 1 0 0.620918 0.823649 -0.879534 10 1 0 0.620918 0.823649 0.879534 11 1 0 -1.824335 1.389752 0.877572 12 1 0 -1.824335 1.389752 -0.877572 13 1 0 -0.152270 3.252704 -0.876387 14 1 0 -0.152270 3.252704 0.876387 15 1 0 -1.646446 5.056082 0.000000 16 1 0 -2.598495 3.858728 -0.882661 17 1 0 -2.598495 3.858728 0.882661 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3919056 0.5423658 0.5312693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 87 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 87 symmetry adapted basis functions of A" symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 382.6039901820 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 382.5807155128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.971855 4.013357 0.000000 2 C 2 1.9255 1.100 -0.779694 3.058685 0.000000 3 C 3 1.9255 1.100 -1.199216 1.588449 0.000000 4 C 4 1.9255 1.100 0.000000 0.634633 0.000000 5 C 5 1.9255 1.100 -0.459566 -0.805038 -0.000000 6 Br 6 2.0945 1.100 1.087508 -2.071642 -0.000000 7 H 7 1.4430 1.100 -1.022994 -1.069404 0.889963 8 H 8 1.4430 1.100 -1.022994 -1.069404 -0.889963 9 H 9 1.4430 1.100 0.620918 0.823649 -0.879534 10 H 10 1.4430 1.100 0.620918 0.823649 0.879534 11 H 11 1.4430 1.100 -1.824335 1.389752 0.877572 12 H 12 1.4430 1.100 -1.824335 1.389752 -0.877572 13 H 13 1.4430 1.100 -0.152270 3.252704 -0.876387 14 H 14 1.4430 1.100 -0.152270 3.252704 0.876387 15 H 15 1.4430 1.100 -1.646446 5.056082 0.000000 16 H 16 1.4430 1.100 -2.598495 3.858728 -0.882661 17 H 17 1.4430 1.100 -2.598495 3.858728 0.882661 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 1.00D-05 NBF= 167 87 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 167 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395879/Gau-74514.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001495 Ang= 0.17 deg. Initial guess orbital symmetries: 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') (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') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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. Inv3: Mode=1 IEnd= 6324912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 128 100. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1113 96. Error on total polarization charges = 0.01871 SCF Done: E(RB3LYP) = -2771.40204276 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015320 -0.000000000 -0.000193633 2 6 -0.000117797 0.000000000 0.000183635 3 6 0.000173527 0.000000000 -0.000266132 4 6 -0.000057442 -0.000000000 0.000224217 5 6 -0.000007218 -0.000000000 -0.000047008 6 35 -0.000005497 -0.000000000 0.000227848 7 1 -0.000017033 -0.000004268 -0.000061677 8 1 -0.000017033 0.000004268 -0.000061677 9 1 0.000054619 0.000009566 -0.000022659 10 1 0.000054619 -0.000009566 -0.000022659 11 1 -0.000048833 0.000013110 0.000023251 12 1 -0.000048833 -0.000013110 0.000023251 13 1 0.000039455 -0.000011238 -0.000032376 14 1 0.000039455 0.000011238 -0.000032376 15 1 -0.000008568 0.000000000 -0.000011461 16 1 -0.000009052 -0.000009484 0.000034728 17 1 -0.000009052 0.000009484 0.000034728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266132 RMS 0.000079713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238896 RMS 0.000046836 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.73D-06 DEPred=-4.06D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.61D-03 DXNew= 8.4853D-01 2.8834D-02 Trust test= 1.16D+00 RLast= 9.61D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00244 0.00255 0.00275 0.00379 0.03427 Eigenvalues --- 0.03453 0.03682 0.04039 0.04427 0.04756 Eigenvalues --- 0.04848 0.05393 0.05453 0.05491 0.08082 Eigenvalues --- 0.08310 0.08394 0.11954 0.12175 0.12201 Eigenvalues --- 0.13630 0.15851 0.16000 0.16000 0.16175 Eigenvalues --- 0.19745 0.21370 0.22033 0.22273 0.24979 Eigenvalues --- 0.28272 0.28612 0.28824 0.32698 0.34394 Eigenvalues --- 0.34440 0.34494 0.34496 0.34577 0.34599 Eigenvalues --- 0.34618 0.34621 0.35031 0.35043 0.35118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-9.13289167D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22093 -0.22403 0.00310 Iteration 1 RMS(Cart)= 0.00046643 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 1.49D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88618 0.00014 -0.00002 0.00053 0.00051 2.88669 R2 2.06419 0.00001 -0.00005 0.00007 0.00002 2.06421 R3 2.06636 -0.00002 -0.00000 -0.00007 -0.00008 2.06629 R4 2.06636 -0.00002 -0.00000 -0.00007 -0.00008 2.06629 R5 2.88924 0.00008 -0.00012 0.00035 0.00024 2.88947 R6 2.06954 -0.00004 -0.00001 -0.00012 -0.00013 2.06941 R7 2.06954 -0.00004 -0.00001 -0.00012 -0.00013 2.06941 R8 2.89559 0.00024 0.00001 0.00092 0.00092 2.89651 R9 2.07042 -0.00004 -0.00003 -0.00011 -0.00015 2.07028 R10 2.07042 -0.00004 -0.00003 -0.00011 -0.00015 2.07028 R11 2.85583 -0.00003 0.00023 -0.00033 -0.00010 2.85573 R12 2.06564 -0.00003 0.00000 -0.00008 -0.00008 2.06556 R13 2.06564 -0.00003 0.00000 -0.00008 -0.00008 2.06556 R14 3.77838 0.00023 0.00079 0.00069 0.00148 3.77985 R15 2.05222 0.00001 -0.00002 0.00003 0.00002 2.05224 R16 2.05222 0.00001 -0.00002 0.00003 0.00002 2.05224 A1 1.94352 0.00003 -0.00024 0.00037 0.00013 1.94365 A2 1.93792 -0.00004 -0.00001 -0.00025 -0.00026 1.93766 A3 1.93792 -0.00004 -0.00001 -0.00025 -0.00026 1.93766 A4 1.88148 0.00001 0.00009 0.00003 0.00012 1.88160 A5 1.88148 0.00001 0.00009 0.00003 0.00012 1.88160 A6 1.87882 0.00003 0.00010 0.00006 0.00017 1.87899 A7 1.96806 0.00003 -0.00039 0.00030 -0.00009 1.96797 A8 1.91395 -0.00002 0.00003 -0.00015 -0.00012 1.91383 A9 1.91395 -0.00002 0.00003 -0.00015 -0.00012 1.91383 A10 1.90452 -0.00001 0.00003 -0.00008 -0.00005 1.90447 A11 1.90452 -0.00001 0.00003 -0.00008 -0.00005 1.90447 A12 1.85540 0.00002 0.00030 0.00016 0.00047 1.85586 A13 1.96475 -0.00004 -0.00042 -0.00010 -0.00051 1.96424 A14 1.90811 0.00000 0.00016 -0.00017 -0.00001 1.90809 A15 1.90811 0.00000 0.00016 -0.00017 -0.00001 1.90809 A16 1.91097 0.00001 -0.00015 0.00015 0.00000 1.91097 A17 1.91097 0.00001 -0.00015 0.00015 0.00000 1.91097 A18 1.85786 0.00001 0.00044 0.00016 0.00060 1.85846 A19 1.93371 0.00007 0.00005 0.00011 0.00016 1.93387 A20 1.91445 -0.00002 -0.00041 0.00014 -0.00027 1.91418 A21 1.91445 -0.00002 -0.00041 0.00014 -0.00027 1.91418 A22 1.91502 -0.00004 0.00024 -0.00036 -0.00012 1.91490 A23 1.91502 -0.00004 0.00024 -0.00036 -0.00012 1.91490 A24 1.87011 0.00004 0.00030 0.00033 0.00063 1.87074 A25 1.94785 0.00001 -0.00009 -0.00001 -0.00010 1.94775 A26 1.97107 -0.00005 0.00013 -0.00021 -0.00007 1.97100 A27 1.97107 -0.00005 0.00013 -0.00021 -0.00007 1.97100 A28 1.82061 0.00004 -0.00010 0.00021 0.00010 1.82072 A29 1.82061 0.00004 -0.00010 0.00021 0.00010 1.82072 A30 1.92106 0.00003 -0.00001 0.00007 0.00006 1.92112 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01558 -0.00000 -0.00020 -0.00001 -0.00021 -1.01579 D3 1.01558 0.00000 0.00020 0.00001 0.00021 1.01579 D4 -1.04483 0.00000 -0.00006 0.00012 0.00006 -1.04477 D5 1.08118 -0.00000 -0.00026 0.00011 -0.00015 1.08104 D6 3.11234 0.00001 0.00015 0.00013 0.00028 3.11262 D7 1.04483 -0.00000 0.00006 -0.00012 -0.00006 1.04477 D8 -3.11234 -0.00001 -0.00015 -0.00013 -0.00028 -3.11262 D9 -1.08118 0.00000 0.00026 -0.00011 0.00015 -1.08104 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01374 -0.00001 -0.00035 0.00000 -0.00035 -1.01409 D12 1.01374 0.00001 0.00035 -0.00000 0.00035 1.01409 D13 1.01026 0.00001 0.00020 0.00005 0.00025 1.01051 D14 3.13812 -0.00000 -0.00015 0.00005 -0.00010 3.13801 D15 -1.11760 0.00002 0.00055 0.00005 0.00060 -1.11699 D16 -1.01026 -0.00001 -0.00020 -0.00005 -0.00025 -1.01051 D17 1.11760 -0.00002 -0.00055 -0.00005 -0.00060 1.11699 D18 -3.13812 0.00000 0.00015 -0.00005 0.00010 -3.13801 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.02478 -0.00001 0.00006 -0.00029 -0.00022 -1.02500 D21 1.02478 0.00001 -0.00006 0.00029 0.00022 1.02500 D22 1.01536 0.00001 0.00018 0.00018 0.00036 1.01572 D23 3.13217 0.00000 0.00025 -0.00011 0.00014 3.13231 D24 -1.10146 0.00003 0.00012 0.00047 0.00059 -1.10087 D25 -1.01536 -0.00001 -0.00018 -0.00018 -0.00036 -1.01572 D26 1.10146 -0.00003 -0.00012 -0.00047 -0.00059 1.10087 D27 -3.13217 -0.00000 -0.00025 0.00011 -0.00014 -3.13231 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.09698 0.00002 -0.00010 0.00012 0.00002 -1.09696 D30 1.09698 -0.00002 0.00010 -0.00012 -0.00002 1.09696 D31 1.02512 0.00000 0.00032 -0.00001 0.00031 1.02543 D32 3.06973 0.00003 0.00022 0.00011 0.00033 3.07006 D33 -1.01949 -0.00002 0.00043 -0.00013 0.00029 -1.01920 D34 -1.02512 -0.00000 -0.00032 0.00001 -0.00031 -1.02543 D35 1.01949 0.00002 -0.00043 0.00013 -0.00029 1.01920 D36 -3.06973 -0.00003 -0.00022 -0.00011 -0.00033 -3.07006 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002149 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-4.566365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005535 0.000000 0.006869 2 6 0 0.004473 0.000000 1.534405 3 6 0 1.418336 -0.000000 2.116613 4 6 0 1.422650 -0.000000 3.649375 5 6 0 2.836826 -0.000000 4.182100 6 35 0 2.870215 -0.000000 6.182034 7 1 0 3.393663 -0.889988 3.904170 8 1 0 3.393663 0.889988 3.904170 9 1 0 0.889414 0.879705 4.018880 10 1 0 0.889414 -0.879705 4.018880 11 1 0 1.961581 -0.877707 1.749552 12 1 0 1.961581 0.877707 1.749552 13 1 0 -0.536534 0.876484 1.906281 14 1 0 -0.536534 -0.876484 1.906281 15 1 0 -1.025400 0.000000 -0.384366 16 1 0 0.504366 0.882684 -0.388683 17 1 0 0.504366 -0.882684 -0.388683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527569 0.000000 3 C 2.545276 1.529044 0.000000 4 C 3.912488 2.546433 1.532768 0.000000 5 C 5.050897 3.877178 2.505663 1.511187 0.000000 6 Br 6.811945 5.460121 4.316897 2.917157 2.000213 7 H 5.247435 4.230185 2.808799 2.177588 1.085998 8 H 5.247435 4.230185 2.808799 2.177588 1.085998 9 H 4.203694 2.780219 2.161541 1.093049 2.143113 10 H 4.203694 2.780219 2.161541 1.093049 2.143113 11 H 2.770714 2.155673 1.095544 2.161051 2.730149 12 H 2.770714 2.155673 1.095544 2.161051 2.730149 13 H 2.158228 1.095082 2.152669 2.764960 4.162587 14 H 2.158228 1.095082 2.152669 2.764960 4.162587 15 H 1.092332 2.177687 3.496675 4.718475 5.980752 16 H 1.093431 2.174233 2.809088 4.234180 5.206875 17 H 1.093431 2.174233 2.809088 4.234180 5.206875 6 7 8 9 10 6 Br 0.000000 7 H 2.500948 0.000000 8 H 2.500948 1.779977 0.000000 9 H 3.062137 3.068588 2.506896 0.000000 10 H 3.062137 2.506896 3.068588 1.759409 0.000000 11 H 4.609000 2.587158 3.133366 3.063966 2.509860 12 H 4.609000 3.133366 2.587158 2.509860 3.063966 13 H 5.536806 4.749572 4.408876 2.548806 3.095255 14 H 5.536806 4.408876 4.749572 3.095255 2.548806 15 H 7.635012 6.221875 6.221875 4.881492 4.881492 16 H 7.039224 5.469824 5.174617 4.424351 4.762445 17 H 7.039224 5.174617 5.469824 4.762445 4.424351 11 12 13 14 15 11 H 0.000000 12 H 1.755414 0.000000 13 H 3.056522 2.503027 0.000000 14 H 2.503027 3.056522 1.752968 0.000000 15 H 3.774391 3.774391 2.500855 2.500855 0.000000 16 H 3.129616 2.587575 2.519994 3.073272 1.766164 17 H 2.587575 3.129616 3.073272 2.519994 1.766164 16 17 16 H 0.000000 17 H 1.765367 0.000000 Stoichiometry C5H11Br Framework group CS[SG(C5HBr),X(H10)] Deg. of freedom 26 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 -1.967821 4.016137 0.000000 2 6 0 -0.776825 3.059583 0.000000 3 6 0 -1.198628 1.589870 0.000000 4 6 0 -0.000000 0.634533 0.000000 5 6 0 -0.460779 -0.804692 -0.000000 6 35 0 1.085939 -2.072963 -0.000000 7 1 0 -1.024444 -1.068501 0.889988 8 1 0 -1.024444 -1.068501 -0.889988 9 1 0 0.620779 0.822970 -0.879705 10 1 0 0.620779 0.822970 0.879705 11 1 0 -1.823708 1.392071 0.877707 12 1 0 -1.823708 1.392071 -0.877707 13 1 0 -0.149362 3.252638 -0.876484 14 1 0 -0.149362 3.252638 0.876484 15 1 0 -1.641044 5.058444 0.000000 16 1 0 -2.594522 3.862165 -0.882684 17 1 0 -2.594522 3.862165 0.882684 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3858639 0.5421901 0.5310943 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 87 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 87 symmetry adapted basis functions of A" symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 382.5406339302 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 382.5173616978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.967821 4.016137 0.000000 2 C 2 1.9255 1.100 -0.776825 3.059583 0.000000 3 C 3 1.9255 1.100 -1.198628 1.589870 0.000000 4 C 4 1.9255 1.100 -0.000000 0.634533 0.000000 5 C 5 1.9255 1.100 -0.460779 -0.804692 -0.000000 6 Br 6 2.0945 1.100 1.085939 -2.072963 -0.000000 7 H 7 1.4430 1.100 -1.024444 -1.068501 0.889988 8 H 8 1.4430 1.100 -1.024444 -1.068501 -0.889988 9 H 9 1.4430 1.100 0.620779 0.822970 -0.879705 10 H 10 1.4430 1.100 0.620779 0.822970 0.879705 11 H 11 1.4430 1.100 -1.823708 1.392071 0.877707 12 H 12 1.4430 1.100 -1.823708 1.392071 -0.877707 13 H 13 1.4430 1.100 -0.149362 3.252638 -0.876484 14 H 14 1.4430 1.100 -0.149362 3.252638 0.876484 15 H 15 1.4430 1.100 -1.641044 5.058444 0.000000 16 H 16 1.4430 1.100 -2.594522 3.862165 -0.882684 17 H 17 1.4430 1.100 -2.594522 3.862165 0.882684 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 1.00D-05 NBF= 167 87 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 167 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395879/Gau-74514.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000476 Ang= 0.05 deg. Initial guess orbital symmetries: 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') (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') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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. Inv3: Mode=1 IEnd= 6307500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 902 49. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 901 20. Error on total polarization charges = 0.01871 SCF Done: E(RB3LYP) = -2771.40204334 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0014 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005793 0.000000000 -0.000040776 2 6 -0.000027506 -0.000000000 0.000028438 3 6 0.000042494 0.000000000 -0.000032817 4 6 -0.000009640 -0.000000000 0.000031861 5 6 -0.000003598 0.000000000 0.000017414 6 35 0.000000060 -0.000000000 0.000017149 7 1 -0.000006281 -0.000002393 -0.000016164 8 1 -0.000006281 0.000002393 -0.000016164 9 1 0.000013086 -0.000006846 -0.000004594 10 1 0.000013086 0.000006846 -0.000004594 11 1 -0.000007450 0.000008288 0.000007011 12 1 -0.000007450 -0.000008288 0.000007011 13 1 0.000005251 -0.000004177 -0.000006373 14 1 0.000005251 0.000004177 -0.000006373 15 1 -0.000000473 0.000000000 0.000003249 16 1 -0.000002378 0.000000360 0.000007861 17 1 -0.000002378 -0.000000360 0.000007861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042494 RMS 0.000013733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027449 RMS 0.000007776 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.77D-07 DEPred=-4.57D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00255 0.00275 0.00379 0.03428 Eigenvalues --- 0.03457 0.03682 0.04173 0.04212 0.04757 Eigenvalues --- 0.04847 0.05393 0.05457 0.05492 0.08127 Eigenvalues --- 0.08292 0.08403 0.11954 0.12171 0.12199 Eigenvalues --- 0.13539 0.15589 0.16000 0.16000 0.16175 Eigenvalues --- 0.18554 0.21369 0.22093 0.22293 0.24550 Eigenvalues --- 0.27818 0.28697 0.28773 0.31768 0.34165 Eigenvalues --- 0.34440 0.34484 0.34496 0.34578 0.34599 Eigenvalues --- 0.34621 0.34647 0.34743 0.35031 0.35049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.96535068D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16084 -0.17204 0.00758 0.00361 Iteration 1 RMS(Cart)= 0.00005848 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 9.98D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88669 0.00002 0.00009 0.00001 0.00010 2.88679 R2 2.06421 -0.00000 0.00000 -0.00001 -0.00001 2.06420 R3 2.06629 -0.00000 -0.00001 0.00000 -0.00001 2.06627 R4 2.06629 -0.00000 -0.00001 0.00000 -0.00001 2.06627 R5 2.88947 0.00003 0.00004 0.00005 0.00010 2.88957 R6 2.06941 -0.00001 -0.00002 -0.00001 -0.00003 2.06937 R7 2.06941 -0.00001 -0.00002 -0.00001 -0.00003 2.06937 R8 2.89651 0.00003 0.00013 -0.00002 0.00011 2.89662 R9 2.07028 -0.00001 -0.00002 -0.00002 -0.00005 2.07023 R10 2.07028 -0.00001 -0.00002 -0.00002 -0.00005 2.07023 R11 2.85573 -0.00002 0.00003 -0.00007 -0.00004 2.85569 R12 2.06556 -0.00001 -0.00001 -0.00003 -0.00004 2.06552 R13 2.06556 -0.00001 -0.00001 -0.00003 -0.00004 2.06552 R14 3.77985 0.00002 0.00008 -0.00002 0.00006 3.77992 R15 2.05224 0.00000 0.00002 -0.00001 0.00001 2.05225 R16 2.05224 0.00000 0.00002 -0.00001 0.00001 2.05225 A1 1.94365 0.00000 0.00002 -0.00004 -0.00001 1.94364 A2 1.93766 -0.00001 -0.00004 -0.00002 -0.00006 1.93760 A3 1.93766 -0.00001 -0.00004 -0.00002 -0.00006 1.93760 A4 1.88160 0.00000 0.00002 0.00002 0.00004 1.88164 A5 1.88160 0.00000 0.00002 0.00002 0.00004 1.88164 A6 1.87899 0.00001 0.00003 0.00004 0.00007 1.87906 A7 1.96797 0.00001 -0.00001 0.00001 0.00000 1.96798 A8 1.91383 -0.00000 -0.00002 -0.00002 -0.00004 1.91379 A9 1.91383 -0.00000 -0.00002 -0.00002 -0.00004 1.91379 A10 1.90447 -0.00000 -0.00001 0.00001 0.00001 1.90448 A11 1.90447 -0.00000 -0.00001 0.00001 0.00001 1.90448 A12 1.85586 0.00000 0.00007 -0.00000 0.00007 1.85593 A13 1.96424 -0.00000 -0.00008 0.00001 -0.00006 1.96417 A14 1.90809 0.00000 -0.00001 0.00003 0.00002 1.90812 A15 1.90809 0.00000 -0.00001 0.00003 0.00002 1.90812 A16 1.91097 -0.00000 0.00001 -0.00003 -0.00002 1.91095 A17 1.91097 -0.00000 0.00001 -0.00003 -0.00002 1.91095 A18 1.85846 0.00000 0.00009 -0.00001 0.00007 1.85854 A19 1.93387 -0.00000 0.00002 -0.00006 -0.00004 1.93383 A20 1.91418 0.00000 -0.00002 0.00001 -0.00001 1.91417 A21 1.91418 0.00000 -0.00002 0.00001 -0.00001 1.91417 A22 1.91490 -0.00000 -0.00003 0.00001 -0.00002 1.91489 A23 1.91490 -0.00000 -0.00003 0.00001 -0.00002 1.91489 A24 1.87074 0.00000 0.00009 0.00001 0.00010 1.87084 A25 1.94775 0.00001 0.00002 0.00002 0.00004 1.94779 A26 1.97100 -0.00002 -0.00008 -0.00003 -0.00011 1.97089 A27 1.97100 -0.00002 -0.00008 -0.00003 -0.00011 1.97089 A28 1.82072 0.00001 0.00011 0.00001 0.00012 1.82083 A29 1.82072 0.00001 0.00011 0.00001 0.00012 1.82083 A30 1.92112 0.00001 -0.00006 0.00004 -0.00001 1.92111 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01579 0.00000 -0.00003 0.00001 -0.00002 -1.01581 D3 1.01579 -0.00000 0.00003 -0.00001 0.00002 1.01581 D4 -1.04477 0.00000 0.00001 -0.00001 -0.00000 -1.04477 D5 1.08104 0.00000 -0.00002 -0.00000 -0.00002 1.08102 D6 3.11262 -0.00000 0.00004 -0.00003 0.00002 3.11263 D7 1.04477 -0.00000 -0.00001 0.00001 0.00000 1.04477 D8 -3.11262 0.00000 -0.00004 0.00003 -0.00002 -3.11263 D9 -1.08104 -0.00000 0.00002 0.00000 0.00002 -1.08102 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01409 -0.00000 -0.00005 -0.00001 -0.00006 -1.01415 D12 1.01409 0.00000 0.00005 0.00001 0.00006 1.01415 D13 1.01051 0.00000 0.00004 0.00000 0.00004 1.01055 D14 3.13801 -0.00000 -0.00001 -0.00001 -0.00001 3.13800 D15 -1.11699 0.00000 0.00009 0.00002 0.00010 -1.11689 D16 -1.01051 -0.00000 -0.00004 -0.00000 -0.00004 -1.01055 D17 1.11699 -0.00000 -0.00009 -0.00002 -0.00010 1.11689 D18 -3.13801 0.00000 0.00001 0.00001 0.00001 -3.13800 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.02500 -0.00000 -0.00004 -0.00002 -0.00006 -1.02506 D21 1.02500 0.00000 0.00004 0.00002 0.00006 1.02506 D22 1.01572 0.00000 0.00006 -0.00003 0.00003 1.01575 D23 3.13231 -0.00000 0.00002 -0.00004 -0.00003 3.13229 D24 -1.10087 0.00000 0.00010 -0.00001 0.00009 -1.10078 D25 -1.01572 -0.00000 -0.00006 0.00003 -0.00003 -1.01575 D26 1.10087 -0.00000 -0.00010 0.00001 -0.00009 1.10078 D27 -3.13231 0.00000 -0.00002 0.00004 0.00003 -3.13229 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.09696 0.00001 0.00010 -0.00000 0.00010 -1.09686 D30 1.09696 -0.00001 -0.00010 0.00000 -0.00010 1.09686 D31 1.02543 0.00000 0.00003 0.00002 0.00005 1.02548 D32 3.07006 0.00001 0.00014 0.00002 0.00015 3.07021 D33 -1.01920 -0.00001 -0.00007 0.00002 -0.00005 -1.01925 D34 -1.02543 -0.00000 -0.00003 -0.00002 -0.00005 -1.02548 D35 1.01920 0.00001 0.00007 -0.00002 0.00005 1.01925 D36 -3.07006 -0.00001 -0.00014 -0.00002 -0.00015 -3.07021 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.366864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.529 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5112 -DE/DX = 0.0 ! ! R12 R(4,9) 1.093 -DE/DX = 0.0 ! ! R13 R(4,10) 1.093 -DE/DX = 0.0 ! ! R14 R(5,6) 2.0002 -DE/DX = 0.0 ! ! R15 R(5,7) 1.086 -DE/DX = 0.0 ! ! R16 R(5,8) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3629 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0197 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0197 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.808 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.808 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6583 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7565 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.6542 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.6542 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.1181 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1181 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.3332 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5424 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.3258 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3258 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4906 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.4906 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.4821 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8028 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.6745 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.6745 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.7159 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.7159 -DE/DX = 0.0 ! ! A24 A(9,4,10) 107.1853 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.598 -DE/DX = 0.0 ! ! A26 A(4,5,7) 112.9302 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.9302 -DE/DX = 0.0 ! ! A28 A(6,5,7) 104.3194 -DE/DX = 0.0 ! ! A29 A(6,5,8) 104.3194 -DE/DX = 0.0 ! ! A30 A(7,5,8) 110.0719 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.2005 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.2005 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -59.8607 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.9388 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.3398 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.8607 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.3398 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.9388 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.103 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 58.103 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.898 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.795 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -63.999 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.898 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 63.999 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -179.795 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -58.7283 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 58.7283 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 58.1965 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 179.4682 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -63.0752 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -58.1965 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 63.0752 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -179.4682 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -62.8513 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 62.8513 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 58.7527 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 175.9014 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -58.396 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.7527 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 58.396 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -175.9014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005535 0.000000 0.006869 2 6 0 0.004473 0.000000 1.534405 3 6 0 1.418336 -0.000000 2.116613 4 6 0 1.422650 0.000000 3.649375 5 6 0 2.836826 -0.000000 4.182100 6 35 0 2.870215 0.000000 6.182034 7 1 0 3.393663 -0.889988 3.904170 8 1 0 3.393663 0.889988 3.904170 9 1 0 0.889414 0.879705 4.018880 10 1 0 0.889414 -0.879705 4.018880 11 1 0 1.961581 -0.877707 1.749552 12 1 0 1.961581 0.877707 1.749552 13 1 0 -0.536534 0.876484 1.906281 14 1 0 -0.536534 -0.876484 1.906281 15 1 0 -1.025400 0.000000 -0.384366 16 1 0 0.504366 0.882684 -0.388683 17 1 0 0.504366 -0.882684 -0.388683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527569 0.000000 3 C 2.545276 1.529044 0.000000 4 C 3.912488 2.546433 1.532768 0.000000 5 C 5.050897 3.877178 2.505663 1.511187 0.000000 6 Br 6.811945 5.460121 4.316897 2.917157 2.000213 7 H 5.247435 4.230185 2.808799 2.177588 1.085998 8 H 5.247435 4.230185 2.808799 2.177588 1.085998 9 H 4.203694 2.780219 2.161541 1.093049 2.143113 10 H 4.203694 2.780219 2.161541 1.093049 2.143113 11 H 2.770714 2.155673 1.095544 2.161051 2.730149 12 H 2.770714 2.155673 1.095544 2.161051 2.730149 13 H 2.158228 1.095082 2.152669 2.764960 4.162587 14 H 2.158228 1.095082 2.152669 2.764960 4.162587 15 H 1.092332 2.177687 3.496675 4.718475 5.980752 16 H 1.093431 2.174233 2.809088 4.234180 5.206875 17 H 1.093431 2.174233 2.809088 4.234180 5.206875 6 7 8 9 10 6 Br 0.000000 7 H 2.500948 0.000000 8 H 2.500948 1.779977 0.000000 9 H 3.062137 3.068588 2.506896 0.000000 10 H 3.062137 2.506896 3.068588 1.759409 0.000000 11 H 4.609000 2.587158 3.133366 3.063966 2.509860 12 H 4.609000 3.133366 2.587158 2.509860 3.063966 13 H 5.536806 4.749572 4.408876 2.548806 3.095255 14 H 5.536806 4.408876 4.749572 3.095255 2.548806 15 H 7.635012 6.221875 6.221875 4.881492 4.881492 16 H 7.039224 5.469824 5.174617 4.424351 4.762445 17 H 7.039224 5.174617 5.469824 4.762445 4.424351 11 12 13 14 15 11 H 0.000000 12 H 1.755414 0.000000 13 H 3.056522 2.503027 0.000000 14 H 2.503027 3.056522 1.752968 0.000000 15 H 3.774391 3.774391 2.500855 2.500855 0.000000 16 H 3.129616 2.587575 2.519994 3.073272 1.766164 17 H 2.587575 3.129616 3.073272 2.519994 1.766164 16 17 16 H 0.000000 17 H 1.765367 0.000000 Stoichiometry C5H11Br Framework group CS[SG(C5HBr),X(H10)] Deg. of freedom 26 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 -1.967821 4.016137 0.000000 2 6 0 -0.776825 3.059583 0.000000 3 6 0 -1.198628 1.589870 0.000000 4 6 0 -0.000000 0.634533 0.000000 5 6 0 -0.460779 -0.804692 -0.000000 6 35 0 1.085939 -2.072963 -0.000000 7 1 0 -1.024444 -1.068501 0.889988 8 1 0 -1.024444 -1.068501 -0.889988 9 1 0 0.620779 0.822970 -0.879705 10 1 0 0.620779 0.822970 0.879705 11 1 0 -1.823708 1.392071 0.877707 12 1 0 -1.823708 1.392071 -0.877707 13 1 0 -0.149362 3.252638 -0.876484 14 1 0 -0.149362 3.252638 0.876484 15 1 0 -1.641044 5.058444 0.000000 16 1 0 -2.594522 3.862165 -0.882684 17 1 0 -2.594522 3.862165 0.882684 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3858639 0.5421901 0.5310943 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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') (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') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (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 1-A'. Alpha occ. eigenvalues -- -482.80807 -62.46254 -56.28211 -56.27853 -56.27850 Alpha occ. eigenvalues -- -10.22600 -10.17606 -10.16810 -10.16479 -10.15592 Alpha occ. eigenvalues -- -8.68117 -6.51151 -6.50003 -6.49995 -2.62188 Alpha occ. eigenvalues -- -2.61862 -2.61854 -2.60943 -2.60942 -0.82957 Alpha occ. eigenvalues -- -0.79086 -0.74076 -0.66965 -0.60566 -0.58440 Alpha occ. eigenvalues -- -0.49374 -0.45332 -0.44022 -0.42868 -0.39824 Alpha occ. eigenvalues -- -0.39228 -0.37047 -0.35129 -0.33801 -0.32986 Alpha occ. eigenvalues -- -0.32968 -0.28532 -0.28478 Alpha virt. eigenvalues -- -0.02402 0.00400 0.01500 0.02453 0.03034 Alpha virt. eigenvalues -- 0.04109 0.04623 0.05194 0.05793 0.06849 Alpha virt. eigenvalues -- 0.06992 0.07422 0.07934 0.08470 0.08843 Alpha virt. eigenvalues -- 0.10707 0.10948 0.12166 0.12699 0.14092 Alpha virt. eigenvalues -- 0.15767 0.16251 0.17230 0.17397 0.18121 Alpha virt. eigenvalues -- 0.18960 0.19643 0.19998 0.20796 0.21410 Alpha virt. eigenvalues -- 0.22569 0.23740 0.23750 0.24507 0.26174 Alpha virt. eigenvalues -- 0.26665 0.27712 0.29298 0.29734 0.31230 Alpha virt. eigenvalues -- 0.32751 0.34783 0.35004 0.37658 0.38963 Alpha virt. eigenvalues -- 0.39492 0.40837 0.40854 0.41903 0.45535 Alpha virt. eigenvalues -- 0.45623 0.46573 0.48775 0.49240 0.52468 Alpha virt. eigenvalues -- 0.52536 0.54235 0.55483 0.57162 0.58029 Alpha virt. eigenvalues -- 0.58914 0.58999 0.61766 0.62532 0.63418 Alpha virt. eigenvalues -- 0.63842 0.64872 0.65962 0.69307 0.69406 Alpha virt. eigenvalues -- 0.70215 0.72347 0.73634 0.74514 0.75256 Alpha virt. eigenvalues -- 0.78718 0.78940 0.85904 0.87770 0.88254 Alpha virt. eigenvalues -- 0.88744 0.90240 0.91380 0.92676 0.95192 Alpha virt. eigenvalues -- 0.99447 1.02315 1.02710 1.03268 1.07952 Alpha virt. eigenvalues -- 1.11652 1.15148 1.20601 1.21859 1.24804 Alpha virt. eigenvalues -- 1.25218 1.27069 1.27072 1.29187 1.32592 Alpha virt. eigenvalues -- 1.37042 1.38109 1.41309 1.45025 1.47342 Alpha virt. eigenvalues -- 1.49427 1.62696 1.68501 1.70514 1.70985 Alpha virt. eigenvalues -- 1.74453 1.75993 1.80607 1.81565 1.84108 Alpha virt. eigenvalues -- 1.86178 1.86991 1.88062 1.91331 1.93960 Alpha virt. eigenvalues -- 1.96265 1.98860 2.04791 2.05755 2.06718 Alpha virt. eigenvalues -- 2.13960 2.15700 2.17725 2.17791 2.20376 Alpha virt. eigenvalues -- 2.20445 2.23836 2.26751 2.27583 2.29624 Alpha virt. eigenvalues -- 2.31368 2.34753 2.35078 2.36411 2.40619 Alpha virt. eigenvalues -- 2.41255 2.44144 2.47205 2.47628 2.48674 Alpha virt. eigenvalues -- 2.59349 2.62858 2.65297 2.69208 2.69228 Alpha virt. eigenvalues -- 2.69542 2.76285 2.77861 2.81556 2.85636 Alpha virt. eigenvalues -- 2.87473 2.90947 3.02720 3.05174 3.06714 Alpha virt. eigenvalues -- 3.19192 3.21174 3.25185 3.26059 3.28771 Alpha virt. eigenvalues -- 3.31950 3.33750 3.34242 3.39471 3.40220 Alpha virt. eigenvalues -- 3.42989 3.45807 3.47738 3.51745 3.55023 Alpha virt. eigenvalues -- 3.55920 3.57603 3.58859 3.59532 3.60987 Alpha virt. eigenvalues -- 3.63584 3.63940 3.66209 3.67146 3.73059 Alpha virt. eigenvalues -- 3.92902 4.01924 4.17502 4.21323 4.23444 Alpha virt. eigenvalues -- 4.24795 4.25725 4.33220 4.36724 4.43127 Alpha virt. eigenvalues -- 4.52473 4.55735 6.20348 6.22509 6.26972 Alpha virt. eigenvalues -- 6.30848 6.35981 6.79710 7.56588 7.60097 Alpha virt. eigenvalues -- 7.72921 23.85565 23.88707 23.94135 24.01548 Alpha virt. eigenvalues -- 24.06009 48.01646 289.77593 289.81074 289.97417 Alpha virt. eigenvalues -- 1020.82942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.318780 0.053724 0.092266 -0.090097 -0.019914 0.000694 2 C 0.053724 5.388946 -0.154091 0.293855 -0.093190 -0.005197 3 C 0.092266 -0.154091 5.692388 -0.382195 0.172090 0.014903 4 C -0.090097 0.293855 -0.382195 5.766274 -0.099059 -0.045124 5 C -0.019914 -0.093190 0.172090 -0.099059 5.439022 0.222077 6 Br 0.000694 -0.005197 0.014903 -0.045124 0.222077 35.037716 7 H 0.000009 0.000541 -0.014744 -0.035118 0.424970 -0.039256 8 H 0.000009 0.000541 -0.014744 -0.035118 0.424970 -0.039256 9 H -0.000471 -0.004215 -0.065228 0.459984 -0.048834 -0.000961 10 H -0.000471 -0.004215 -0.065228 0.459984 -0.048834 -0.000961 11 H 0.001253 -0.068011 0.477448 -0.073192 -0.002505 0.000330 12 H 0.001253 -0.068011 0.477448 -0.073192 -0.002505 0.000330 13 H -0.032520 0.431939 -0.047179 -0.015582 0.000451 0.000170 14 H -0.032520 0.431939 -0.047179 -0.015582 0.000451 0.000170 15 H 0.399415 -0.045359 0.024014 0.000055 0.000200 -0.000020 16 H 0.427000 -0.042124 -0.016133 -0.000017 0.000439 0.000018 17 H 0.427000 -0.042124 -0.016133 -0.000017 0.000439 0.000018 7 8 9 10 11 12 1 C 0.000009 0.000009 -0.000471 -0.000471 0.001253 0.001253 2 C 0.000541 0.000541 -0.004215 -0.004215 -0.068011 -0.068011 3 C -0.014744 -0.014744 -0.065228 -0.065228 0.477448 0.477448 4 C -0.035118 -0.035118 0.459984 0.459984 -0.073192 -0.073192 5 C 0.424970 0.424970 -0.048834 -0.048834 -0.002505 -0.002505 6 Br -0.039256 -0.039256 -0.000961 -0.000961 0.000330 0.000330 7 H 0.530155 -0.037237 0.007128 -0.007929 0.003188 -0.000230 8 H -0.037237 0.530155 -0.007929 0.007128 -0.000230 0.003188 9 H 0.007128 -0.007929 0.574801 -0.042447 0.007952 -0.007677 10 H -0.007929 0.007128 -0.042447 0.574801 -0.007677 0.007952 11 H 0.003188 -0.000230 0.007952 -0.007677 0.591341 -0.046943 12 H -0.000230 0.003188 -0.007677 0.007952 -0.046943 0.591341 13 H -0.000029 0.000085 0.003890 -0.000330 0.008652 -0.008703 14 H 0.000085 -0.000029 -0.000330 0.003890 -0.008703 0.008652 15 H 0.000000 0.000000 -0.000008 -0.000008 -0.000179 -0.000179 16 H 0.000007 -0.000014 0.000066 -0.000011 -0.000289 0.003757 17 H -0.000014 0.000007 -0.000011 0.000066 0.003757 -0.000289 13 14 15 16 17 1 C -0.032520 -0.032520 0.399415 0.427000 0.427000 2 C 0.431939 0.431939 -0.045359 -0.042124 -0.042124 3 C -0.047179 -0.047179 0.024014 -0.016133 -0.016133 4 C -0.015582 -0.015582 0.000055 -0.000017 -0.000017 5 C 0.000451 0.000451 0.000200 0.000439 0.000439 6 Br 0.000170 0.000170 -0.000020 0.000018 0.000018 7 H -0.000029 0.000085 0.000000 0.000007 -0.000014 8 H 0.000085 -0.000029 0.000000 -0.000014 0.000007 9 H 0.003890 -0.000330 -0.000008 0.000066 -0.000011 10 H -0.000330 0.003890 -0.000008 -0.000011 0.000066 11 H 0.008652 -0.008703 -0.000179 -0.000289 0.003757 12 H -0.008703 0.008652 -0.000179 0.003757 -0.000289 13 H 0.603752 -0.045523 -0.005031 -0.007564 0.007959 14 H -0.045523 0.603752 -0.005031 0.007959 -0.007564 15 H -0.005031 -0.005031 0.571128 -0.028916 -0.028916 16 H -0.007564 0.007959 -0.028916 0.573297 -0.035843 17 H 0.007959 -0.007564 -0.028916 -0.035843 0.573297 Mulliken charges: 1 1 C -0.545410 2 C -0.074946 3 C -0.127704 4 C -0.115858 5 C -0.370268 6 Br -0.145651 7 H 0.168473 8 H 0.168473 9 H 0.124290 10 H 0.124290 11 H 0.113807 12 H 0.113807 13 H 0.105565 14 H 0.105565 15 H 0.118835 16 H 0.118366 17 H 0.118366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.189844 2 C 0.136183 3 C 0.099911 4 C 0.132722 5 C -0.033321 6 Br -0.145651 Electronic spatial extent (au): = 1979.8958 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1990 Y= 2.3588 Z= 0.0000 Tot= 3.2248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9095 YY= -57.3166 ZZ= -52.1328 XY= 2.9309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5435 YY= -2.8636 ZZ= 2.3201 XY= 2.9309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.7913 YYY= -53.2542 ZZZ= 0.0000 XYY= 10.1613 XXY= -24.1915 XXZ= 0.0000 XZZ= 8.2373 YZZ= -19.3920 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.5954 YYYY= -1882.1556 ZZZZ= -96.1639 XXXY= 390.5650 XXXZ= -0.0000 YYYX= 400.6841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -399.9920 XXZZ= -97.7744 YYZZ= -326.8250 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 131.1153 N-N= 3.825173616978D+02 E-N=-7.374936470237D+03 KE= 2.767581475934D+03 Symmetry A' KE= 2.381206522128D+03 Symmetry A" KE= 3.863749538061D+02 B after Tr= -0.070241 0.000000 -0.082047 Rot= 0.999989 -0.000000 -0.004614 -0.000000 Ang= -0.53 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 Br,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52756889 B2=1.52904372 B3=1.5327679 B4=1.5111874 B5=2.00021278 B6=1.08599813 B7=1.08599813 B8=1.09304859 B9=1.09304859 B10=1.09554445 B11=1.09554445 B12=1.0950822 B13=1.0950822 B14=1.09233153 B15=1.09343105 B16=1.09343105 A1=112.75652937 A2=112.5423905 A3=110.80283352 A4=111.59804136 A5=112.93015612 A6=112.93015612 A7=109.67447346 A8=109.67447346 A9=109.3257678 A10=109.3257678 A11=109.65421874 A12=109.65421874 A13=111.36293276 A14=111.01974082 A15=111.01974082 D1=180. D2=180. D3=180. D4=-62.85131896 D5=62.85131896 D6=-58.72828375 D7=58.72828375 D8=-58.10304235 D9=58.10304235 D10=121.79949951 D11=-121.79949951 D12=180. D13=-59.86073439 D14=59.86073439 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C5H11Br1\ESSELMAN\03-Se p-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ SC RF=(PCM,Solvent=Water)\\C5H11Br 1-bromopentane (water)\\0,1\C,-0.00553 52913,0.,0.0068691434\C,0.0044732569,0.,1.5344052455\C,1.4183364089,0. ,2.1166128434\C,1.4226504769,0.,3.6493746768\C,2.8368257055,0.,4.18209 95349\Br,2.8702148254,0.,6.182033617\H,3.3936628582,-0.8899883296,3.90 41695327\H,3.3936628582,0.8899883296,3.9041695327\H,0.8894142087,0.879 7045826,4.0188799512\H,0.8894142087,-0.8797045826,4.0188799512\H,1.961 5806883,-0.8777069255,1.7495517552\H,1.9615806883,0.8777069255,1.74955 17552\H,-0.5365343558,0.8764840084,1.9062809847\H,-0.5365343558,-0.876 4840084,1.9062809847\H,-1.0253997942,0.,-0.3843655336\H,0.5043663985,0 .8826837487,-0.3886825249\H,0.5043663985,-0.8826837487,-0.3886825249\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-2771.4020433\RMSD=1.998e-09\RM SF=1.373e-05\Dipole=-0.1900314,0.,-1.2544278\Quadrupole=0.9694357,1.72 4974,-2.6944097,0.,-1.7310273,0.\PG=CS [SG(C5H1Br1),X(H10)]\\@ The archive entry for this job was punched. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 21 minutes 52.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 25.6 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 17:05:44 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=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-1704971/395879/Gau-74514.chk" ------------------------------ C5H11Br 1-bromopentane (water) ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0055352913,0.,0.0068691434 C,0,0.0044732569,0.,1.5344052455 C,0,1.4183364089,0.,2.1166128434 C,0,1.4226504769,0.,3.6493746768 C,0,2.8368257055,0.,4.1820995349 Br,0,2.8702148254,0.,6.182033617 H,0,3.3936628582,-0.8899883296,3.9041695327 H,0,3.3936628582,0.8899883296,3.9041695327 H,0,0.8894142087,0.8797045826,4.0188799512 H,0,0.8894142087,-0.8797045826,4.0188799512 H,0,1.9615806883,-0.8777069255,1.7495517552 H,0,1.9615806883,0.8777069255,1.7495517552 H,0,-0.5365343558,0.8764840084,1.9062809847 H,0,-0.5365343558,-0.8764840084,1.9062809847 H,0,-1.0253997942,0.,-0.3843655336 H,0,0.5043663985,0.8826837487,-0.3886825249 H,0,0.5043663985,-0.8826837487,-0.3886825249 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0923 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.529 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0951 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5328 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5112 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.093 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.093 calculate D2E/DX2 analytically ! ! R14 R(5,6) 2.0002 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.086 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.3629 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.0197 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.0197 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.808 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.808 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.6583 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7565 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.6542 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.6542 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.1181 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.1181 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.3332 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5424 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 109.3258 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.3258 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.4906 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.4906 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 106.4821 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.8028 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.6745 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 109.6745 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.7159 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.7159 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 107.1853 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.598 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 112.9302 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.9302 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 104.3194 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 104.3194 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 110.0719 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -58.2005 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 58.2005 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -59.8607 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) 61.9388 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 178.3398 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 59.8607 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -178.3398 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -61.9388 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -58.103 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 58.103 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 57.898 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) 179.795 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -63.999 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -57.898 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) 63.999 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) -179.795 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -58.7283 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 58.7283 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 58.1965 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) 179.4682 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -63.0752 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -58.1965 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 63.0752 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) -179.4682 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -62.8513 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 62.8513 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 58.7527 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 175.9014 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -58.396 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -58.7527 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 58.396 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) -175.9014 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 -0.005535 0.000000 0.006869 2 6 0 0.004473 0.000000 1.534405 3 6 0 1.418336 0.000000 2.116613 4 6 0 1.422650 0.000000 3.649375 5 6 0 2.836826 -0.000000 4.182100 6 35 0 2.870215 -0.000000 6.182034 7 1 0 3.393663 -0.889988 3.904170 8 1 0 3.393663 0.889988 3.904170 9 1 0 0.889414 0.879705 4.018880 10 1 0 0.889414 -0.879705 4.018880 11 1 0 1.961581 -0.877707 1.749552 12 1 0 1.961581 0.877707 1.749552 13 1 0 -0.536534 0.876484 1.906281 14 1 0 -0.536534 -0.876484 1.906281 15 1 0 -1.025400 0.000000 -0.384366 16 1 0 0.504366 0.882684 -0.388683 17 1 0 0.504366 -0.882684 -0.388683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527569 0.000000 3 C 2.545276 1.529044 0.000000 4 C 3.912488 2.546433 1.532768 0.000000 5 C 5.050897 3.877178 2.505663 1.511187 0.000000 6 Br 6.811945 5.460121 4.316897 2.917157 2.000213 7 H 5.247435 4.230185 2.808799 2.177588 1.085998 8 H 5.247435 4.230185 2.808799 2.177588 1.085998 9 H 4.203694 2.780219 2.161541 1.093049 2.143113 10 H 4.203694 2.780219 2.161541 1.093049 2.143113 11 H 2.770714 2.155673 1.095544 2.161051 2.730149 12 H 2.770714 2.155673 1.095544 2.161051 2.730149 13 H 2.158228 1.095082 2.152669 2.764960 4.162587 14 H 2.158228 1.095082 2.152669 2.764960 4.162587 15 H 1.092332 2.177687 3.496675 4.718475 5.980752 16 H 1.093431 2.174233 2.809088 4.234180 5.206875 17 H 1.093431 2.174233 2.809088 4.234180 5.206875 6 7 8 9 10 6 Br 0.000000 7 H 2.500948 0.000000 8 H 2.500948 1.779977 0.000000 9 H 3.062137 3.068588 2.506896 0.000000 10 H 3.062137 2.506896 3.068588 1.759409 0.000000 11 H 4.609000 2.587158 3.133366 3.063966 2.509860 12 H 4.609000 3.133366 2.587158 2.509860 3.063966 13 H 5.536806 4.749572 4.408876 2.548806 3.095255 14 H 5.536806 4.408876 4.749572 3.095255 2.548806 15 H 7.635012 6.221875 6.221875 4.881492 4.881492 16 H 7.039224 5.469824 5.174617 4.424351 4.762445 17 H 7.039224 5.174617 5.469824 4.762445 4.424351 11 12 13 14 15 11 H 0.000000 12 H 1.755414 0.000000 13 H 3.056522 2.503027 0.000000 14 H 2.503027 3.056522 1.752968 0.000000 15 H 3.774391 3.774391 2.500855 2.500855 0.000000 16 H 3.129616 2.587575 2.519994 3.073272 1.766164 17 H 2.587575 3.129616 3.073272 2.519994 1.766164 16 17 16 H 0.000000 17 H 1.765367 0.000000 Stoichiometry C5H11Br Framework group CS[SG(C5HBr),X(H10)] Deg. of freedom 26 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 -1.967821 4.016137 -0.000000 2 6 0 -0.776825 3.059583 -0.000000 3 6 0 -1.198628 1.589870 -0.000000 4 6 0 0.000000 0.634533 -0.000000 5 6 0 -0.460779 -0.804692 0.000000 6 35 0 1.085939 -2.072963 0.000000 7 1 0 -1.024444 -1.068501 0.889988 8 1 0 -1.024444 -1.068501 -0.889988 9 1 0 0.620779 0.822970 -0.879705 10 1 0 0.620779 0.822970 0.879705 11 1 0 -1.823708 1.392071 0.877707 12 1 0 -1.823708 1.392071 -0.877707 13 1 0 -0.149362 3.252638 -0.876484 14 1 0 -0.149362 3.252638 0.876484 15 1 0 -1.641044 5.058444 -0.000000 16 1 0 -2.594522 3.862165 -0.882684 17 1 0 -2.594522 3.862165 0.882684 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3858639 0.5421901 0.5310943 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 181 symmetry adapted cartesian basis functions of A' symmetry. There are 87 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 87 symmetry adapted basis functions of A" symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 382.5406339302 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. Nuclear repulsion after empirical dispersion term = 382.5173616978 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.967821 4.016137 -0.000000 2 C 2 1.9255 1.100 -0.776825 3.059583 -0.000000 3 C 3 1.9255 1.100 -1.198628 1.589870 -0.000000 4 C 4 1.9255 1.100 0.000000 0.634533 -0.000000 5 C 5 1.9255 1.100 -0.460779 -0.804692 0.000000 6 Br 6 2.0945 1.100 1.085939 -2.072963 0.000000 7 H 7 1.4430 1.100 -1.024444 -1.068501 0.889988 8 H 8 1.4430 1.100 -1.024444 -1.068501 -0.889988 9 H 9 1.4430 1.100 0.620779 0.822970 -0.879705 10 H 10 1.4430 1.100 0.620779 0.822970 0.879705 11 H 11 1.4430 1.100 -1.823708 1.392071 0.877707 12 H 12 1.4430 1.100 -1.823708 1.392071 -0.877707 13 H 13 1.4430 1.100 -0.149362 3.252638 -0.876484 14 H 14 1.4430 1.100 -0.149362 3.252638 0.876484 15 H 15 1.4430 1.100 -1.641044 5.058444 -0.000000 16 H 16 1.4430 1.100 -2.594522 3.862165 -0.882684 17 H 17 1.4430 1.100 -2.594522 3.862165 0.882684 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 1.00D-05 NBF= 167 87 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 167 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395879/Gau-74514.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (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') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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. Inv3: Mode=1 IEnd= 6307500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1308. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 894 168. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1165. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 901 20. Error on total polarization charges = 0.01871 SCF Done: E(RB3LYP) = -2771.40204334 A.U. after 1 cycles NFock= 1 Conv=0.65D-09 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 254 NBasis= 254 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 254 NOA= 38 NOB= 38 NVA= 216 NVB= 216 **** Warning!!: The largest alpha MO coefficient is 0.72373381D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=789468912. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.10D-14 2.56D-09 XBig12= 6.46D+01 3.35D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.10D-14 2.56D-09 XBig12= 6.21D+00 7.50D-01. 39 vectors produced by pass 2 Test12= 2.10D-14 2.56D-09 XBig12= 1.53D-01 6.95D-02. 39 vectors produced by pass 3 Test12= 2.10D-14 2.56D-09 XBig12= 1.52D-03 9.29D-03. 39 vectors produced by pass 4 Test12= 2.10D-14 2.56D-09 XBig12= 5.06D-06 2.27D-04. 28 vectors produced by pass 5 Test12= 2.10D-14 2.56D-09 XBig12= 7.36D-09 9.06D-06. 10 vectors produced by pass 6 Test12= 2.10D-14 2.56D-09 XBig12= 1.02D-11 3.02D-07. 3 vectors produced by pass 7 Test12= 2.10D-14 2.56D-09 XBig12= 1.74D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 236 with 39 vectors. Isotropic polarizability for W= 0.000000 111.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (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') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (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 1-A'. Alpha occ. eigenvalues -- -482.80807 -62.46254 -56.28211 -56.27853 -56.27850 Alpha occ. eigenvalues -- -10.22600 -10.17606 -10.16810 -10.16479 -10.15592 Alpha occ. eigenvalues -- -8.68117 -6.51151 -6.50003 -6.49995 -2.62188 Alpha occ. eigenvalues -- -2.61862 -2.61854 -2.60943 -2.60942 -0.82957 Alpha occ. eigenvalues -- -0.79086 -0.74076 -0.66965 -0.60566 -0.58440 Alpha occ. eigenvalues -- -0.49374 -0.45332 -0.44022 -0.42868 -0.39824 Alpha occ. eigenvalues -- -0.39228 -0.37047 -0.35129 -0.33801 -0.32986 Alpha occ. eigenvalues -- -0.32968 -0.28532 -0.28478 Alpha virt. eigenvalues -- -0.02402 0.00400 0.01500 0.02453 0.03034 Alpha virt. eigenvalues -- 0.04109 0.04623 0.05194 0.05793 0.06849 Alpha virt. eigenvalues -- 0.06992 0.07422 0.07934 0.08470 0.08843 Alpha virt. eigenvalues -- 0.10707 0.10948 0.12166 0.12699 0.14092 Alpha virt. eigenvalues -- 0.15767 0.16251 0.17230 0.17397 0.18121 Alpha virt. eigenvalues -- 0.18960 0.19643 0.19998 0.20796 0.21410 Alpha virt. eigenvalues -- 0.22569 0.23740 0.23750 0.24507 0.26174 Alpha virt. eigenvalues -- 0.26665 0.27712 0.29298 0.29734 0.31230 Alpha virt. eigenvalues -- 0.32751 0.34783 0.35004 0.37658 0.38963 Alpha virt. eigenvalues -- 0.39492 0.40837 0.40854 0.41903 0.45535 Alpha virt. eigenvalues -- 0.45623 0.46573 0.48775 0.49240 0.52468 Alpha virt. eigenvalues -- 0.52536 0.54235 0.55483 0.57162 0.58029 Alpha virt. eigenvalues -- 0.58914 0.58999 0.61766 0.62532 0.63418 Alpha virt. eigenvalues -- 0.63842 0.64872 0.65962 0.69307 0.69406 Alpha virt. eigenvalues -- 0.70215 0.72347 0.73634 0.74514 0.75256 Alpha virt. eigenvalues -- 0.78718 0.78940 0.85904 0.87770 0.88254 Alpha virt. eigenvalues -- 0.88744 0.90240 0.91380 0.92676 0.95192 Alpha virt. eigenvalues -- 0.99447 1.02315 1.02710 1.03268 1.07952 Alpha virt. eigenvalues -- 1.11652 1.15148 1.20601 1.21859 1.24804 Alpha virt. eigenvalues -- 1.25218 1.27069 1.27072 1.29187 1.32592 Alpha virt. eigenvalues -- 1.37042 1.38109 1.41309 1.45025 1.47342 Alpha virt. eigenvalues -- 1.49427 1.62696 1.68501 1.70514 1.70985 Alpha virt. eigenvalues -- 1.74453 1.75993 1.80607 1.81565 1.84108 Alpha virt. eigenvalues -- 1.86178 1.86991 1.88062 1.91331 1.93960 Alpha virt. eigenvalues -- 1.96265 1.98860 2.04791 2.05755 2.06718 Alpha virt. eigenvalues -- 2.13960 2.15700 2.17725 2.17791 2.20376 Alpha virt. eigenvalues -- 2.20445 2.23836 2.26751 2.27583 2.29624 Alpha virt. eigenvalues -- 2.31368 2.34753 2.35078 2.36411 2.40619 Alpha virt. eigenvalues -- 2.41255 2.44144 2.47205 2.47628 2.48674 Alpha virt. eigenvalues -- 2.59349 2.62858 2.65297 2.69208 2.69228 Alpha virt. eigenvalues -- 2.69542 2.76285 2.77861 2.81556 2.85636 Alpha virt. eigenvalues -- 2.87473 2.90947 3.02720 3.05174 3.06714 Alpha virt. eigenvalues -- 3.19192 3.21174 3.25185 3.26059 3.28771 Alpha virt. eigenvalues -- 3.31950 3.33750 3.34242 3.39471 3.40220 Alpha virt. eigenvalues -- 3.42989 3.45807 3.47738 3.51745 3.55023 Alpha virt. eigenvalues -- 3.55920 3.57603 3.58859 3.59532 3.60987 Alpha virt. eigenvalues -- 3.63584 3.63940 3.66209 3.67146 3.73059 Alpha virt. eigenvalues -- 3.92902 4.01924 4.17502 4.21323 4.23444 Alpha virt. eigenvalues -- 4.24795 4.25725 4.33220 4.36724 4.43127 Alpha virt. eigenvalues -- 4.52473 4.55735 6.20348 6.22509 6.26972 Alpha virt. eigenvalues -- 6.30848 6.35981 6.79710 7.56588 7.60097 Alpha virt. eigenvalues -- 7.72921 23.85565 23.88707 23.94135 24.01548 Alpha virt. eigenvalues -- 24.06010 48.01646 289.77593 289.81074 289.97417 Alpha virt. eigenvalues -- 1020.82942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.318779 0.053724 0.092266 -0.090097 -0.019914 0.000694 2 C 0.053724 5.388946 -0.154091 0.293855 -0.093190 -0.005197 3 C 0.092266 -0.154091 5.692388 -0.382195 0.172090 0.014903 4 C -0.090097 0.293855 -0.382195 5.766274 -0.099059 -0.045124 5 C -0.019914 -0.093190 0.172090 -0.099059 5.439022 0.222077 6 Br 0.000694 -0.005197 0.014903 -0.045124 0.222077 35.037716 7 H 0.000009 0.000541 -0.014744 -0.035118 0.424970 -0.039256 8 H 0.000009 0.000541 -0.014744 -0.035118 0.424970 -0.039256 9 H -0.000471 -0.004215 -0.065228 0.459984 -0.048834 -0.000961 10 H -0.000471 -0.004215 -0.065228 0.459984 -0.048834 -0.000961 11 H 0.001253 -0.068011 0.477448 -0.073192 -0.002505 0.000330 12 H 0.001253 -0.068011 0.477448 -0.073192 -0.002505 0.000330 13 H -0.032520 0.431939 -0.047179 -0.015582 0.000451 0.000170 14 H -0.032520 0.431939 -0.047179 -0.015582 0.000451 0.000170 15 H 0.399415 -0.045359 0.024014 0.000055 0.000200 -0.000020 16 H 0.427000 -0.042124 -0.016133 -0.000017 0.000439 0.000018 17 H 0.427000 -0.042124 -0.016133 -0.000017 0.000439 0.000018 7 8 9 10 11 12 1 C 0.000009 0.000009 -0.000471 -0.000471 0.001253 0.001253 2 C 0.000541 0.000541 -0.004215 -0.004215 -0.068011 -0.068011 3 C -0.014744 -0.014744 -0.065228 -0.065228 0.477448 0.477448 4 C -0.035118 -0.035118 0.459984 0.459984 -0.073192 -0.073192 5 C 0.424970 0.424970 -0.048834 -0.048834 -0.002505 -0.002505 6 Br -0.039256 -0.039256 -0.000961 -0.000961 0.000330 0.000330 7 H 0.530155 -0.037237 0.007128 -0.007929 0.003188 -0.000230 8 H -0.037237 0.530155 -0.007929 0.007128 -0.000230 0.003188 9 H 0.007128 -0.007929 0.574801 -0.042447 0.007952 -0.007677 10 H -0.007929 0.007128 -0.042447 0.574801 -0.007677 0.007952 11 H 0.003188 -0.000230 0.007952 -0.007677 0.591341 -0.046943 12 H -0.000230 0.003188 -0.007677 0.007952 -0.046943 0.591341 13 H -0.000029 0.000085 0.003890 -0.000330 0.008652 -0.008703 14 H 0.000085 -0.000029 -0.000330 0.003890 -0.008703 0.008652 15 H 0.000000 0.000000 -0.000008 -0.000008 -0.000179 -0.000179 16 H 0.000007 -0.000014 0.000066 -0.000011 -0.000289 0.003757 17 H -0.000014 0.000007 -0.000011 0.000066 0.003757 -0.000289 13 14 15 16 17 1 C -0.032520 -0.032520 0.399415 0.427000 0.427000 2 C 0.431939 0.431939 -0.045359 -0.042124 -0.042124 3 C -0.047179 -0.047179 0.024014 -0.016133 -0.016133 4 C -0.015582 -0.015582 0.000055 -0.000017 -0.000017 5 C 0.000451 0.000451 0.000200 0.000439 0.000439 6 Br 0.000170 0.000170 -0.000020 0.000018 0.000018 7 H -0.000029 0.000085 0.000000 0.000007 -0.000014 8 H 0.000085 -0.000029 0.000000 -0.000014 0.000007 9 H 0.003890 -0.000330 -0.000008 0.000066 -0.000011 10 H -0.000330 0.003890 -0.000008 -0.000011 0.000066 11 H 0.008652 -0.008703 -0.000179 -0.000289 0.003757 12 H -0.008703 0.008652 -0.000179 0.003757 -0.000289 13 H 0.603752 -0.045523 -0.005031 -0.007564 0.007959 14 H -0.045523 0.603752 -0.005031 0.007959 -0.007564 15 H -0.005031 -0.005031 0.571128 -0.028916 -0.028916 16 H -0.007564 0.007959 -0.028916 0.573297 -0.035843 17 H 0.007959 -0.007564 -0.028916 -0.035843 0.573297 Mulliken charges: 1 1 C -0.545410 2 C -0.074946 3 C -0.127705 4 C -0.115858 5 C -0.370268 6 Br -0.145651 7 H 0.168473 8 H 0.168473 9 H 0.124290 10 H 0.124290 11 H 0.113808 12 H 0.113808 13 H 0.105565 14 H 0.105565 15 H 0.118835 16 H 0.118366 17 H 0.118366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.189844 2 C 0.136183 3 C 0.099910 4 C 0.132722 5 C -0.033321 6 Br -0.145651 APT charges: 1 1 C 0.088715 2 C 0.158062 3 C 0.135611 4 C 0.015763 5 C 0.522812 6 Br -0.444988 7 H -0.036297 8 H -0.036297 9 H -0.025698 10 H -0.025698 11 H -0.053810 12 H -0.053810 13 H -0.062885 14 H -0.062885 15 H -0.048500 16 H -0.035047 17 H -0.035047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029879 2 C 0.032292 3 C 0.027991 4 C -0.035633 5 C 0.450219 6 Br -0.444988 Electronic spatial extent (au): = 1979.8958 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1990 Y= 2.3588 Z= 0.0000 Tot= 3.2248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9095 YY= -57.3166 ZZ= -52.1328 XY= 2.9309 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5435 YY= -2.8636 ZZ= 2.3201 XY= 2.9309 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.7913 YYY= -53.2542 ZZZ= 0.0000 XYY= 10.1613 XXY= -24.1915 XXZ= -0.0000 XZZ= 8.2373 YZZ= -19.3920 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.5954 YYYY= -1882.1557 ZZZZ= -96.1639 XXXY= 390.5650 XXXZ= 0.0000 YYYX= 400.6841 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -399.9920 XXZZ= -97.7744 YYZZ= -326.8250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 131.1153 N-N= 3.825173616978D+02 E-N=-7.374936467049D+03 KE= 2.767581474382D+03 Symmetry A' KE= 2.381206521105D+03 Symmetry A" KE= 3.863749532772D+02 Exact polarizability: 112.704 -17.040 125.965 -0.000 0.000 95.198 Approx polarizability: 123.317 -14.278 124.405 -0.000 0.000 106.958 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.1398 -0.0131 -0.0093 -0.0064 1.3741 5.2741 Low frequencies --- 61.4102 99.3356 104.2564 Diagonal vibrational polarizability: 5.5870373 9.8865142 13.7450813 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 -- 61.3865 99.3310 104.2563 Red. masses -- 3.0146 1.7339 3.8487 Frc consts -- 0.0067 0.0101 0.0246 IR Inten -- 1.4688 0.5087 1.5262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 -0.00 -0.00 -0.01 0.22 0.10 -0.00 2 6 0.00 -0.00 -0.08 -0.00 0.00 -0.11 0.04 -0.13 0.00 3 6 -0.00 -0.00 -0.12 0.00 0.00 0.12 -0.17 -0.07 0.00 4 6 -0.00 -0.00 -0.21 0.00 0.00 0.15 -0.22 -0.13 0.00 5 6 -0.00 -0.00 -0.18 0.00 0.00 -0.14 -0.14 -0.15 -0.00 6 35 0.00 0.00 0.06 -0.00 -0.00 -0.00 0.04 0.07 -0.00 7 1 -0.08 0.06 -0.21 -0.18 -0.12 -0.29 -0.11 -0.21 0.00 8 1 0.08 -0.06 -0.21 0.18 0.12 -0.29 -0.11 -0.21 -0.00 9 1 -0.05 -0.00 -0.25 0.11 0.12 0.25 -0.21 -0.12 0.00 10 1 0.05 0.00 -0.25 -0.11 -0.12 0.25 -0.21 -0.12 -0.00 11 1 0.06 -0.03 -0.08 0.07 0.10 0.19 -0.18 -0.01 0.00 12 1 -0.06 0.03 -0.08 -0.07 -0.10 0.19 -0.18 -0.01 -0.00 13 1 -0.18 0.07 -0.19 -0.15 -0.10 -0.24 0.08 -0.24 0.00 14 1 0.18 -0.07 -0.19 0.15 0.10 -0.24 0.08 -0.24 -0.00 15 1 0.00 -0.00 0.25 -0.00 -0.00 -0.25 0.43 0.03 -0.00 16 1 -0.20 0.06 0.38 -0.18 -0.14 0.14 0.19 0.22 -0.00 17 1 0.20 -0.06 0.38 0.18 0.14 0.14 0.19 0.22 0.00 4 5 6 A" A' A" Frequencies -- 145.6686 210.4873 244.4294 Red. masses -- 2.1910 5.1379 1.1097 Frc consts -- 0.0274 0.1341 0.0391 IR Inten -- 0.3880 2.8312 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 0.02 -0.32 -0.00 -0.00 -0.00 0.02 2 6 -0.00 0.00 0.11 0.16 -0.12 0.00 -0.00 0.00 -0.08 3 6 0.00 0.00 0.20 0.19 -0.10 0.00 0.00 -0.00 0.04 4 6 0.00 0.00 -0.17 0.10 -0.13 0.00 0.00 -0.00 0.03 5 6 0.00 0.00 -0.13 -0.06 -0.05 0.00 -0.00 -0.00 -0.00 6 35 -0.00 -0.00 0.02 -0.07 0.13 -0.00 -0.00 0.00 -0.00 7 1 -0.04 0.04 -0.14 -0.09 0.00 0.00 -0.02 -0.02 -0.02 8 1 0.04 -0.04 -0.14 -0.09 0.00 -0.00 0.02 0.02 -0.02 9 1 -0.22 0.05 -0.31 0.12 -0.20 -0.00 0.01 0.01 0.03 10 1 0.22 -0.05 -0.31 0.12 -0.20 0.00 -0.01 -0.01 0.03 11 1 0.24 -0.03 0.36 0.18 -0.08 -0.00 0.07 0.07 0.10 12 1 -0.24 0.03 0.36 0.18 -0.08 0.00 -0.07 -0.07 0.10 13 1 0.07 -0.08 0.15 0.14 -0.07 -0.01 -0.08 -0.02 -0.15 14 1 -0.07 0.08 0.15 0.14 -0.07 0.01 0.08 0.02 -0.15 15 1 -0.00 -0.00 -0.09 -0.19 -0.25 -0.00 0.00 -0.00 0.59 16 1 0.14 -0.04 -0.19 0.05 -0.45 0.00 0.24 0.41 -0.22 17 1 -0.14 0.04 -0.19 0.05 -0.45 -0.00 -0.24 -0.41 -0.22 7 8 9 A' A' A' Frequencies -- 325.0848 433.2026 612.6842 Red. masses -- 3.2487 3.1244 4.8402 Frc consts -- 0.2023 0.3455 1.0705 IR Inten -- 1.3849 7.9758 71.5651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.00 -0.09 0.21 -0.00 -0.01 0.01 -0.00 2 6 0.12 0.21 -0.00 -0.14 0.05 0.00 0.07 0.09 0.00 3 6 0.08 0.19 -0.00 0.16 -0.09 -0.00 -0.09 0.06 0.00 4 6 -0.13 -0.10 0.00 0.15 -0.18 -0.00 -0.09 -0.04 -0.00 5 6 -0.19 -0.13 0.00 -0.02 -0.16 0.00 0.45 -0.29 0.00 6 35 0.04 -0.02 -0.00 -0.01 0.03 -0.00 -0.06 0.03 -0.00 7 1 -0.14 -0.19 0.01 -0.04 -0.12 0.00 0.38 -0.30 -0.05 8 1 -0.14 -0.19 -0.01 -0.04 -0.12 -0.00 0.38 -0.30 0.05 9 1 -0.09 -0.21 0.01 0.18 -0.29 -0.00 -0.09 0.11 0.02 10 1 -0.09 -0.21 -0.01 0.18 -0.29 0.00 -0.09 0.11 -0.02 11 1 0.04 0.30 -0.01 0.18 -0.19 -0.01 -0.12 0.16 0.00 12 1 0.04 0.30 0.01 0.18 -0.19 0.01 -0.12 0.16 -0.00 13 1 0.08 0.28 -0.01 -0.14 0.13 0.01 0.06 0.07 -0.01 14 1 0.08 0.28 0.01 -0.14 0.13 -0.01 0.06 0.07 0.01 15 1 -0.37 0.06 -0.00 0.16 0.13 -0.00 -0.19 0.07 -0.00 16 1 -0.05 -0.20 0.00 -0.12 0.37 -0.01 0.01 -0.10 0.01 17 1 -0.05 -0.20 -0.00 -0.12 0.37 0.01 0.01 -0.10 -0.01 10 11 12 A" A" A" Frequencies -- 739.2184 758.9875 837.6378 Red. masses -- 1.0630 1.1101 1.1942 Frc consts -- 0.3422 0.3768 0.4937 IR Inten -- 9.8179 0.4443 2.4365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 2 6 0.00 0.00 -0.04 -0.00 -0.00 0.05 0.00 -0.00 -0.05 3 6 -0.00 -0.00 -0.05 0.00 0.00 0.01 -0.00 0.00 0.08 4 6 0.00 0.00 -0.03 -0.00 0.00 -0.05 -0.00 -0.00 0.02 5 6 0.00 0.00 -0.01 -0.00 0.00 -0.06 0.00 -0.00 -0.08 6 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.11 0.09 0.08 0.31 0.19 0.19 0.31 0.08 0.13 8 1 -0.11 -0.09 0.08 -0.31 -0.19 0.19 -0.31 -0.08 0.13 9 1 0.28 0.04 0.18 0.28 0.19 0.19 -0.14 0.20 -0.04 10 1 -0.28 -0.04 0.18 -0.28 -0.19 0.19 0.14 -0.20 -0.04 11 1 0.35 0.13 0.23 -0.01 -0.14 -0.03 -0.30 0.01 -0.14 12 1 -0.35 -0.13 0.23 0.01 0.14 -0.03 0.30 -0.01 -0.14 13 1 0.29 0.14 0.20 -0.28 -0.07 -0.17 0.23 -0.13 0.09 14 1 -0.29 -0.14 0.20 0.28 0.07 -0.17 -0.23 0.13 0.09 15 1 -0.00 -0.00 0.05 0.00 0.00 -0.08 0.00 -0.00 0.16 16 1 -0.13 0.06 0.07 0.16 -0.10 -0.09 -0.26 0.18 0.12 17 1 0.13 -0.06 0.07 -0.16 0.10 -0.09 0.26 -0.18 0.12 13 14 15 A' A" A' Frequencies -- 901.3296 961.4052 1008.3186 Red. masses -- 1.9119 1.2064 3.9203 Frc consts -- 0.9151 0.6570 2.3484 IR Inten -- 2.1880 0.0301 0.1538 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.15 -0.00 0.00 -0.00 0.06 0.20 -0.08 -0.00 2 6 -0.13 -0.05 -0.00 -0.00 0.00 -0.03 -0.19 0.13 0.00 3 6 0.10 0.14 0.00 -0.00 0.00 -0.04 -0.23 0.14 0.00 4 6 -0.05 0.05 -0.00 0.00 -0.00 0.08 0.28 -0.04 -0.00 5 6 0.01 -0.05 0.00 0.00 -0.00 -0.07 -0.06 -0.10 0.00 6 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.10 -0.01 0.29 -0.12 0.07 -0.10 -0.00 0.01 8 1 0.02 -0.10 0.01 -0.29 0.12 0.07 -0.10 -0.00 -0.01 9 1 -0.02 0.02 0.01 -0.26 0.05 -0.10 0.30 -0.15 -0.01 10 1 -0.02 0.02 -0.01 0.26 -0.05 -0.10 0.30 -0.15 0.01 11 1 0.07 0.20 -0.01 0.02 0.31 0.04 -0.20 0.04 0.00 12 1 0.07 0.20 0.01 -0.02 -0.31 0.04 -0.20 0.04 -0.00 13 1 -0.18 0.14 0.00 -0.01 0.32 0.03 -0.17 0.01 -0.00 14 1 -0.18 0.14 -0.00 0.01 -0.32 0.03 -0.17 0.01 0.00 15 1 0.67 -0.35 0.00 0.00 -0.00 -0.15 -0.11 0.01 0.00 16 1 -0.00 0.25 -0.04 0.24 -0.16 -0.09 0.23 -0.34 0.02 17 1 -0.00 0.25 0.04 -0.24 0.16 -0.09 0.23 -0.34 -0.02 16 17 18 A' A' A" Frequencies -- 1045.2882 1056.9127 1073.6815 Red. masses -- 2.7725 2.5888 1.0912 Frc consts -- 1.7848 1.7038 0.7411 IR Inten -- 11.6773 1.4230 1.9042 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 0.13 -0.08 0.00 -0.00 0.00 0.03 2 6 -0.04 -0.02 -0.00 -0.07 0.23 -0.00 0.00 -0.00 -0.05 3 6 0.10 -0.03 0.00 0.04 -0.20 0.00 -0.00 0.00 0.04 4 6 0.01 0.29 0.00 -0.12 -0.01 -0.00 0.00 -0.00 -0.03 5 6 -0.10 -0.22 0.00 0.02 0.06 0.00 -0.00 0.00 0.04 6 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.10 -0.31 -0.02 0.03 0.04 -0.00 -0.31 0.45 -0.01 8 1 -0.10 -0.31 0.02 0.03 0.04 0.00 0.31 -0.45 -0.01 9 1 0.00 0.36 0.01 -0.15 0.05 -0.01 -0.01 0.29 0.03 10 1 0.00 0.36 -0.01 -0.15 0.05 0.01 0.01 -0.29 0.03 11 1 0.18 -0.25 0.01 0.06 -0.34 -0.01 -0.17 0.19 -0.04 12 1 0.18 -0.25 -0.01 0.06 -0.34 0.01 0.17 -0.19 -0.04 13 1 0.01 -0.13 0.01 -0.14 0.46 0.00 0.06 0.16 0.04 14 1 0.01 -0.13 -0.01 -0.14 0.46 -0.00 -0.06 -0.16 0.04 15 1 -0.26 0.13 -0.00 0.12 -0.07 -0.00 0.00 0.00 -0.07 16 1 0.05 -0.17 0.03 0.16 -0.11 -0.01 0.11 -0.07 -0.04 17 1 0.05 -0.17 -0.03 0.16 -0.11 0.01 -0.11 0.07 -0.04 19 20 21 A' A" A' Frequencies -- 1126.5970 1219.9841 1229.3466 Red. masses -- 2.2448 1.6258 1.1972 Frc consts -- 1.6787 1.4257 1.0660 IR Inten -- 4.5986 0.0612 59.7474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 -0.00 -0.00 -0.10 0.02 0.02 -0.00 2 6 0.17 0.07 -0.00 0.00 0.00 0.14 -0.04 -0.03 0.00 3 6 -0.14 -0.10 0.00 -0.00 -0.00 -0.12 0.05 -0.01 -0.00 4 6 0.13 0.05 -0.00 0.00 0.00 0.10 -0.02 -0.05 0.00 5 6 -0.06 -0.10 -0.00 -0.00 0.00 -0.03 0.03 -0.09 -0.00 6 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 7 1 -0.15 0.06 -0.00 -0.05 0.33 0.04 -0.32 0.52 -0.03 8 1 -0.15 0.06 0.00 0.05 -0.33 0.04 -0.32 0.52 0.03 9 1 0.04 0.27 -0.01 -0.25 0.10 -0.06 -0.10 0.25 0.00 10 1 0.04 0.27 0.01 0.25 -0.10 -0.06 -0.10 0.25 -0.00 11 1 -0.15 0.03 0.02 0.21 0.17 0.07 -0.02 0.18 -0.00 12 1 -0.15 0.03 -0.02 -0.21 -0.17 0.07 -0.02 0.18 0.00 13 1 0.09 0.28 -0.01 -0.29 -0.03 -0.08 -0.05 0.03 0.00 14 1 0.09 0.28 0.01 0.29 0.03 -0.08 -0.05 0.03 -0.00 15 1 0.40 -0.22 -0.00 0.00 -0.00 0.19 -0.09 0.05 0.00 16 1 -0.11 0.34 -0.06 -0.27 0.13 0.08 0.02 -0.08 0.02 17 1 -0.11 0.34 0.06 0.27 -0.13 0.08 0.02 -0.08 -0.02 22 23 24 A" A' A" Frequencies -- 1285.7188 1300.4234 1326.5732 Red. masses -- 1.2780 1.2837 1.1294 Frc consts -- 1.2447 1.2790 1.1710 IR Inten -- 0.1142 24.7435 0.0956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 0.04 0.04 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.06 -0.02 -0.07 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.03 0.03 -0.08 0.00 0.00 -0.00 -0.08 4 6 -0.00 0.00 0.10 0.06 -0.05 -0.00 0.00 0.00 -0.01 5 6 0.00 -0.00 -0.06 -0.05 0.05 -0.00 -0.00 -0.00 0.06 6 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.36 0.05 0.19 -0.27 0.04 -0.03 -0.22 -0.03 8 1 0.00 -0.36 0.05 0.19 -0.27 -0.04 0.03 0.22 -0.03 9 1 -0.14 -0.24 -0.05 -0.09 0.29 -0.03 -0.14 0.52 0.00 10 1 0.14 0.24 -0.05 -0.09 0.29 0.03 0.14 -0.52 0.00 11 1 0.15 -0.27 0.02 -0.11 0.41 0.01 0.16 -0.04 0.02 12 1 -0.15 0.27 0.02 -0.11 0.41 -0.01 -0.16 0.04 0.02 13 1 0.21 -0.30 0.02 -0.12 0.26 0.00 0.10 -0.33 -0.00 14 1 -0.21 0.30 0.02 -0.12 0.26 -0.00 -0.10 0.33 -0.00 15 1 -0.00 0.00 -0.13 -0.13 0.09 0.00 -0.00 0.00 -0.06 16 1 0.18 -0.07 -0.05 -0.01 -0.09 0.05 0.09 -0.04 -0.02 17 1 -0.18 0.07 -0.05 -0.01 -0.09 -0.05 -0.09 0.04 -0.02 25 26 27 A" A' A' Frequencies -- 1334.0829 1363.2195 1394.1655 Red. masses -- 1.0536 1.3894 1.5395 Frc consts -- 1.1049 1.5212 1.7630 IR Inten -- 0.4406 18.4352 0.2937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.03 -0.03 -0.00 -0.01 0.05 0.00 2 6 -0.00 0.00 0.04 -0.03 0.11 -0.00 0.05 -0.12 -0.00 3 6 0.00 0.00 -0.02 0.03 0.04 -0.00 -0.05 0.14 0.00 4 6 0.00 -0.00 -0.04 0.04 -0.12 0.00 0.02 -0.07 -0.00 5 6 -0.00 0.00 -0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 6 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 0.01 0.01 -0.00 0.11 -0.09 0.05 0.02 -0.01 0.01 8 1 -0.01 -0.01 -0.00 0.11 -0.09 -0.05 0.02 -0.01 -0.01 9 1 0.13 -0.19 0.01 -0.20 0.45 -0.04 -0.11 0.20 -0.03 10 1 -0.13 0.19 0.01 -0.20 0.45 0.04 -0.11 0.20 0.03 11 1 -0.13 0.51 0.00 0.06 -0.10 -0.01 0.13 -0.47 -0.01 12 1 0.13 -0.51 0.00 0.06 -0.10 0.01 0.13 -0.47 0.01 13 1 0.05 -0.40 -0.01 0.13 -0.41 -0.00 -0.10 0.38 0.00 14 1 -0.05 0.40 -0.01 0.13 -0.41 0.00 -0.10 0.38 -0.00 15 1 0.00 -0.00 0.00 0.14 -0.08 -0.00 0.07 0.01 0.00 16 1 0.06 -0.05 -0.01 0.06 0.03 -0.07 0.01 -0.15 0.02 17 1 -0.06 0.05 -0.01 0.06 0.03 0.07 0.01 -0.15 -0.02 28 29 30 A' A' A' Frequencies -- 1408.0174 1475.5431 1475.8404 Red. masses -- 1.2366 1.0627 1.1074 Frc consts -- 1.4444 1.3633 1.4211 IR Inten -- 2.5138 1.1246 2.5251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 2 6 0.01 0.00 -0.00 -0.04 -0.00 0.00 0.00 -0.00 0.00 3 6 0.01 -0.03 0.00 0.05 0.01 0.00 -0.01 -0.00 -0.00 4 6 -0.00 0.02 0.00 -0.01 -0.00 0.00 0.02 0.03 0.00 5 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.06 -0.07 0.00 6 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.01 0.00 -0.01 0.10 0.05 0.09 0.43 0.29 0.39 8 1 -0.01 0.00 0.01 0.10 0.05 -0.09 0.43 0.29 -0.39 9 1 0.04 -0.06 0.01 0.11 0.03 0.09 -0.17 -0.12 -0.15 10 1 0.04 -0.06 -0.01 0.11 0.03 -0.09 -0.17 -0.12 0.15 11 1 -0.04 0.09 -0.00 -0.33 -0.09 -0.27 0.07 0.02 0.06 12 1 -0.04 0.09 0.00 -0.33 -0.09 0.27 0.07 0.02 -0.06 13 1 0.00 -0.02 -0.01 0.34 0.08 0.28 -0.03 0.00 -0.02 14 1 0.00 -0.02 0.01 0.34 0.08 -0.28 -0.03 0.00 0.02 15 1 0.54 -0.13 0.00 0.13 -0.04 -0.00 0.00 0.00 -0.00 16 1 0.32 -0.42 -0.20 -0.16 -0.09 0.14 0.01 -0.00 -0.00 17 1 0.32 -0.42 0.20 -0.16 -0.09 -0.14 0.01 -0.00 0.00 31 32 33 A' A" A' Frequencies -- 1484.6812 1489.1908 1496.9801 Red. masses -- 1.0682 1.0396 1.0847 Frc consts -- 1.3873 1.3583 1.4322 IR Inten -- 1.8186 10.5600 0.2026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.00 -0.00 -0.05 0.02 0.02 0.00 2 6 0.03 -0.01 0.00 0.00 0.00 -0.02 0.04 0.03 0.00 3 6 0.04 0.02 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 4 6 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.02 -0.00 5 6 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 6 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.11 0.06 0.10 -0.00 0.00 0.00 0.10 0.05 0.08 8 1 0.11 0.06 -0.10 0.00 -0.00 0.00 0.10 0.05 -0.08 9 1 0.24 0.10 0.20 -0.00 0.00 -0.00 0.31 0.13 0.27 10 1 0.24 0.10 -0.20 0.00 -0.00 -0.00 0.31 0.13 -0.27 11 1 -0.24 -0.09 -0.21 0.01 -0.03 -0.00 0.10 0.02 0.09 12 1 -0.24 -0.09 0.21 -0.01 0.03 -0.00 0.10 0.02 -0.09 13 1 -0.20 -0.01 -0.15 0.04 -0.01 0.00 -0.20 -0.10 -0.19 14 1 -0.20 -0.01 0.15 -0.04 0.01 0.00 -0.20 -0.10 0.19 15 1 -0.25 0.06 -0.00 -0.00 0.00 0.70 0.24 -0.05 -0.00 16 1 0.28 0.17 -0.23 0.02 -0.50 0.05 -0.28 -0.16 0.24 17 1 0.28 0.17 0.23 -0.02 0.50 0.05 -0.28 -0.16 -0.24 34 35 36 A' A' A' Frequencies -- 1508.1001 3002.8175 3010.9003 Red. masses -- 1.0980 1.0569 1.0591 Frc consts -- 1.4713 5.6150 5.6570 IR Inten -- 18.6249 5.5900 70.8674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 2 6 -0.05 -0.02 -0.00 -0.03 -0.01 0.00 0.06 0.02 -0.00 3 6 -0.05 -0.01 0.00 0.06 0.02 -0.00 0.03 0.01 0.00 4 6 -0.04 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 5 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.06 0.03 0.06 0.01 0.00 -0.01 0.00 -0.00 -0.00 8 1 0.06 0.03 -0.06 0.01 0.00 0.01 0.00 -0.00 0.00 9 1 0.25 0.10 0.22 0.03 0.01 -0.05 0.06 0.02 -0.09 10 1 0.25 0.10 -0.22 0.03 0.01 0.05 0.06 0.02 0.09 11 1 0.30 0.08 0.26 -0.34 -0.11 0.50 -0.17 -0.05 0.25 12 1 0.30 0.08 -0.26 -0.34 -0.11 -0.50 -0.17 -0.05 -0.25 13 1 0.27 0.11 0.25 0.18 0.06 -0.27 -0.34 -0.10 0.50 14 1 0.27 0.11 -0.25 0.18 0.06 0.27 -0.34 -0.10 -0.50 15 1 -0.12 0.03 0.00 -0.03 -0.08 0.00 0.00 0.01 0.00 16 1 0.16 0.08 -0.13 0.03 0.01 0.04 0.06 0.02 0.09 17 1 0.16 0.08 0.13 0.03 0.01 -0.04 0.06 0.02 -0.09 37 38 39 A' A" A' Frequencies -- 3017.4536 3023.2891 3033.2039 Red. masses -- 1.0357 1.1006 1.0584 Frc consts -- 5.5560 5.9269 5.7375 IR Inten -- 67.4960 0.2820 45.0313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.06 0.01 0.00 -0.00 3 6 -0.01 -0.00 -0.00 0.00 0.00 -0.07 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.02 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.04 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.04 9 1 -0.01 -0.00 0.01 0.06 0.02 -0.08 -0.38 -0.12 0.57 10 1 -0.01 -0.00 -0.01 -0.06 -0.02 -0.08 -0.38 -0.12 -0.57 11 1 0.06 0.02 -0.09 -0.29 -0.09 0.40 -0.05 -0.02 0.08 12 1 0.06 0.02 0.09 0.29 0.09 0.40 -0.05 -0.02 -0.08 13 1 0.02 0.01 -0.04 0.27 0.08 -0.37 -0.04 -0.01 0.05 14 1 0.02 0.01 0.04 -0.27 -0.08 -0.37 -0.04 -0.01 -0.05 15 1 -0.16 -0.47 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 16 1 0.33 0.09 0.49 0.06 0.02 0.08 0.01 0.00 0.01 17 1 0.33 0.09 -0.49 -0.06 -0.02 0.08 0.01 0.00 -0.01 40 41 42 A" A" A" Frequencies -- 3043.5614 3071.7770 3075.9500 Red. masses -- 1.1046 1.1052 1.1033 Frc consts -- 6.0285 6.1441 6.1505 IR Inten -- 33.5688 11.2172 155.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.04 -0.00 -0.00 -0.08 2 6 -0.00 -0.00 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.03 3 6 -0.00 -0.00 -0.06 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 4 6 0.00 0.00 0.03 -0.00 -0.00 -0.08 0.00 0.00 -0.03 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 6 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.01 -0.00 0.01 0.04 0.02 -0.07 0.02 0.01 -0.03 8 1 0.01 0.00 0.01 -0.04 -0.02 -0.07 -0.02 -0.01 -0.03 9 1 0.12 0.04 -0.17 -0.35 -0.11 0.49 -0.14 -0.04 0.20 10 1 -0.12 -0.04 -0.17 0.35 0.11 0.49 0.14 0.04 0.20 11 1 -0.25 -0.08 0.34 -0.10 -0.03 0.14 -0.09 -0.03 0.12 12 1 0.25 0.08 0.34 0.10 0.03 0.14 0.09 0.03 0.12 13 1 -0.27 -0.09 0.37 0.01 -0.00 -0.01 -0.14 -0.04 0.19 14 1 0.27 0.09 0.37 -0.01 0.00 -0.01 0.14 0.04 0.19 15 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 16 1 -0.12 -0.04 -0.17 -0.17 -0.05 -0.24 0.34 0.09 0.47 17 1 0.12 0.04 -0.17 0.17 0.05 -0.24 -0.34 -0.09 0.47 43 44 45 A' A' A" Frequencies -- 3080.7022 3100.9771 3165.7312 Red. masses -- 1.1012 1.0561 1.1122 Frc consts -- 6.1576 5.9837 6.5675 IR Inten -- 65.7409 19.5457 7.8130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.01 -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 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 -0.00 -0.00 0.00 0.06 0.03 -0.00 -0.00 -0.00 -0.10 6 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.00 -0.35 -0.17 0.59 -0.36 -0.18 0.57 8 1 0.00 0.00 0.00 -0.35 -0.17 -0.59 0.36 0.18 0.57 9 1 0.00 0.00 -0.01 -0.02 -0.01 0.03 -0.05 -0.02 0.07 10 1 0.00 0.00 0.01 -0.02 -0.01 -0.03 0.05 0.02 0.07 11 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 12 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 13 1 0.04 0.01 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 0.04 0.01 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.26 0.82 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 0.19 0.04 0.29 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.19 0.04 -0.29 -0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 35 and mass 78.91834 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 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 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 150.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 125.452404 3328.613270 3398.156031 X -0.425234 0.905083 0.000000 Y 0.905083 0.425234 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.69041 0.02602 0.02549 Rotational constants (GHZ): 14.38586 0.54219 0.53109 Zero-point vibrational energy 395749.4 (Joules/Mol) 94.58638 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.32 142.92 150.00 209.58 302.84 (Kelvin) 351.68 467.72 623.28 881.52 1063.57 1092.01 1205.17 1296.81 1383.25 1450.75 1503.94 1520.66 1544.79 1620.92 1755.28 1768.76 1849.86 1871.02 1908.64 1919.45 1961.37 2005.89 2025.82 2122.98 2123.41 2136.13 2142.61 2153.82 2169.82 4320.38 4332.01 4341.44 4349.84 4364.10 4379.01 4419.60 4425.61 4432.44 4461.61 4554.78 Zero-point correction= 0.150733 (Hartree/Particle) Thermal correction to Energy= 0.158978 Thermal correction to Enthalpy= 0.159922 Thermal correction to Gibbs Free Energy= 0.116385 Sum of electronic and zero-point Energies= -2771.251310 Sum of electronic and thermal Energies= -2771.243066 Sum of electronic and thermal Enthalpies= -2771.242121 Sum of electronic and thermal Free Energies= -2771.285658 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.760 27.678 91.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.927 Rotational 0.889 2.981 28.741 Vibrational 97.983 21.717 21.963 Vibration 1 0.597 1.973 4.412 Vibration 2 0.604 1.950 3.467 Vibration 3 0.605 1.946 3.373 Vibration 4 0.617 1.907 2.728 Vibration 5 0.643 1.825 2.039 Vibration 6 0.660 1.772 1.770 Vibration 7 0.709 1.625 1.284 Vibration 8 0.794 1.398 0.848 Vibration 9 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.292845D-53 -53.533362 -123.265121 Total V=0 0.629422D+16 15.798942 36.378409 Vib (Bot) 0.951021D-67 -67.021810 -154.323421 Vib (Bot) 1 0.336342D+01 0.526782 1.212959 Vib (Bot) 2 0.206636D+01 0.315207 0.725790 Vib (Bot) 3 0.196684D+01 0.293768 0.676427 Vib (Bot) 4 0.139370D+01 0.144170 0.331964 Vib (Bot) 5 0.943417D+00 -0.025296 -0.058247 Vib (Bot) 6 0.800566D+00 -0.096603 -0.222437 Vib (Bot) 7 0.576489D+00 -0.239209 -0.550800 Vib (Bot) 8 0.401203D+00 -0.396636 -0.913287 Vib (Bot) 9 0.240529D+00 -0.618833 -1.424915 Vib (V=0) 0.204406D+03 2.310494 5.320109 Vib (V=0) 1 0.390039D+01 0.591108 1.361075 Vib (V=0) 2 0.262600D+01 0.419294 0.965460 Vib (V=0) 3 0.252940D+01 0.403017 0.927980 Vib (V=0) 4 0.198068D+01 0.296814 0.683439 Vib (V=0) 5 0.156772D+01 0.195270 0.449625 Vib (V=0) 6 0.144388D+01 0.159530 0.367332 Vib (V=0) 7 0.126311D+01 0.101442 0.233578 Vib (V=0) 8 0.114106D+01 0.057310 0.131962 Vib (V=0) 9 0.105485D+01 0.023189 0.053395 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722121D+08 7.858610 18.095118 Rotational 0.426421D+06 5.629838 12.963182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005792 -0.000000000 -0.000040772 2 6 -0.000027517 -0.000000000 0.000028422 3 6 0.000042489 0.000000000 -0.000032813 4 6 -0.000009635 0.000000000 0.000031877 5 6 -0.000003592 0.000000000 0.000017400 6 35 0.000000059 0.000000000 0.000017151 7 1 -0.000006284 -0.000002389 -0.000016161 8 1 -0.000006284 0.000002389 -0.000016161 9 1 0.000013087 -0.000006848 -0.000004597 10 1 0.000013087 0.000006848 -0.000004597 11 1 -0.000007447 0.000008285 0.000007009 12 1 -0.000007447 -0.000008285 0.000007009 13 1 0.000005254 -0.000004179 -0.000006373 14 1 0.000005254 0.000004179 -0.000006373 15 1 -0.000000469 -0.000000000 0.000003252 16 1 -0.000002379 0.000000358 0.000007862 17 1 -0.000002379 -0.000000358 0.000007862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042489 RMS 0.000013732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027454 RMS 0.000007776 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 --- 0.00181 0.00223 0.00277 0.00303 0.03208 Eigenvalues --- 0.03573 0.03693 0.03815 0.03890 0.03939 Eigenvalues --- 0.03963 0.04503 0.04510 0.05432 0.06749 Eigenvalues --- 0.07016 0.07169 0.09451 0.10858 0.10989 Eigenvalues --- 0.12024 0.12855 0.13323 0.14698 0.14777 Eigenvalues --- 0.15765 0.16508 0.17496 0.20364 0.22631 Eigenvalues --- 0.27017 0.28204 0.29485 0.30874 0.31970 Eigenvalues --- 0.32129 0.32721 0.32813 0.32927 0.33039 Eigenvalues --- 0.33342 0.33778 0.34106 0.34491 0.35061 Angle between quadratic step and forces= 42.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007192 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.83D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88669 0.00002 0.00000 0.00011 0.00011 2.88680 R2 2.06421 -0.00000 0.00000 -0.00001 -0.00001 2.06420 R3 2.06629 -0.00000 0.00000 -0.00001 -0.00001 2.06627 R4 2.06629 -0.00000 0.00000 -0.00001 -0.00001 2.06627 R5 2.88947 0.00003 0.00000 0.00009 0.00009 2.88956 R6 2.06941 -0.00001 0.00000 -0.00003 -0.00003 2.06937 R7 2.06941 -0.00001 0.00000 -0.00003 -0.00003 2.06937 R8 2.89651 0.00003 0.00000 0.00013 0.00013 2.89664 R9 2.07028 -0.00001 0.00000 -0.00005 -0.00005 2.07023 R10 2.07028 -0.00001 0.00000 -0.00005 -0.00005 2.07023 R11 2.85573 -0.00002 0.00000 -0.00004 -0.00004 2.85570 R12 2.06556 -0.00001 0.00000 -0.00004 -0.00004 2.06552 R13 2.06556 -0.00001 0.00000 -0.00004 -0.00004 2.06552 R14 3.77985 0.00002 0.00000 0.00004 0.00004 3.77990 R15 2.05224 0.00000 0.00000 0.00001 0.00001 2.05225 R16 2.05224 0.00000 0.00000 0.00001 0.00001 2.05225 A1 1.94365 0.00000 0.00000 -0.00003 -0.00003 1.94362 A2 1.93766 -0.00001 0.00000 -0.00006 -0.00006 1.93760 A3 1.93766 -0.00001 0.00000 -0.00006 -0.00006 1.93760 A4 1.88160 0.00000 0.00000 0.00005 0.00005 1.88165 A5 1.88160 0.00000 0.00000 0.00005 0.00005 1.88165 A6 1.87899 0.00001 0.00000 0.00007 0.00007 1.87907 A7 1.96797 0.00001 0.00000 0.00001 0.00001 1.96798 A8 1.91383 -0.00000 0.00000 -0.00004 -0.00004 1.91379 A9 1.91383 -0.00000 0.00000 -0.00004 -0.00004 1.91379 A10 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A11 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A12 1.85586 0.00000 0.00000 0.00007 0.00007 1.85594 A13 1.96424 -0.00000 0.00000 -0.00005 -0.00005 1.96418 A14 1.90809 0.00000 0.00000 0.00002 0.00002 1.90811 A15 1.90809 0.00000 0.00000 0.00002 0.00002 1.90811 A16 1.91097 -0.00000 0.00000 -0.00002 -0.00002 1.91095 A17 1.91097 -0.00000 0.00000 -0.00002 -0.00002 1.91095 A18 1.85846 0.00000 0.00000 0.00008 0.00008 1.85854 A19 1.93387 -0.00000 0.00000 -0.00007 -0.00007 1.93380 A20 1.91418 0.00000 0.00000 -0.00001 -0.00001 1.91417 A21 1.91418 0.00000 0.00000 -0.00001 -0.00001 1.91417 A22 1.91490 -0.00000 0.00000 -0.00000 -0.00000 1.91490 A23 1.91490 -0.00000 0.00000 -0.00000 -0.00000 1.91490 A24 1.87074 0.00000 0.00000 0.00010 0.00010 1.87083 A25 1.94775 0.00001 0.00000 0.00006 0.00006 1.94782 A26 1.97100 -0.00002 0.00000 -0.00013 -0.00013 1.97088 A27 1.97100 -0.00002 0.00000 -0.00013 -0.00013 1.97088 A28 1.82072 0.00001 0.00000 0.00012 0.00012 1.82083 A29 1.82072 0.00001 0.00000 0.00012 0.00012 1.82083 A30 1.92112 0.00001 0.00000 -0.00001 -0.00001 1.92111 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01579 0.00000 0.00000 -0.00002 -0.00002 -1.01581 D3 1.01579 -0.00000 0.00000 0.00002 0.00002 1.01581 D4 -1.04477 0.00000 0.00000 -0.00000 -0.00000 -1.04477 D5 1.08104 0.00000 0.00000 -0.00003 -0.00003 1.08101 D6 3.11262 -0.00000 0.00000 0.00002 0.00002 3.11263 D7 1.04477 -0.00000 0.00000 0.00000 0.00000 1.04477 D8 -3.11262 0.00000 0.00000 -0.00002 -0.00002 -3.11263 D9 -1.08104 -0.00000 0.00000 0.00003 0.00003 -1.08101 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01409 -0.00000 0.00000 -0.00005 -0.00005 -1.01414 D12 1.01409 0.00000 0.00000 0.00005 0.00005 1.01414 D13 1.01051 0.00000 0.00000 0.00004 0.00004 1.01055 D14 3.13801 -0.00000 0.00000 -0.00001 -0.00001 3.13800 D15 -1.11699 0.00000 0.00000 0.00010 0.00010 -1.11689 D16 -1.01051 -0.00000 0.00000 -0.00004 -0.00004 -1.01055 D17 1.11699 -0.00000 0.00000 -0.00010 -0.00010 1.11689 D18 -3.13801 0.00000 0.00000 0.00001 0.00001 -3.13800 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.02500 -0.00000 0.00000 -0.00006 -0.00006 -1.02506 D21 1.02500 0.00000 0.00000 0.00006 0.00006 1.02506 D22 1.01572 0.00000 0.00000 0.00003 0.00003 1.01575 D23 3.13231 -0.00000 0.00000 -0.00002 -0.00002 3.13229 D24 -1.10087 0.00000 0.00000 0.00009 0.00009 -1.10078 D25 -1.01572 -0.00000 0.00000 -0.00003 -0.00003 -1.01575 D26 1.10087 -0.00000 0.00000 -0.00009 -0.00009 1.10078 D27 -3.13231 0.00000 0.00000 0.00002 0.00002 -3.13229 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.09696 0.00001 0.00000 0.00011 0.00011 -1.09685 D30 1.09696 -0.00001 0.00000 -0.00011 -0.00011 1.09685 D31 1.02543 0.00000 0.00000 0.00006 0.00006 1.02548 D32 3.07006 0.00001 0.00000 0.00016 0.00016 3.07022 D33 -1.01920 -0.00001 0.00000 -0.00005 -0.00005 -1.01925 D34 -1.02543 -0.00000 0.00000 -0.00006 -0.00006 -1.02548 D35 1.01920 0.00001 0.00000 0.00005 0.00005 1.01925 D36 -3.07006 -0.00001 0.00000 -0.00016 -0.00016 -3.07022 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.455068D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.529 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5112 -DE/DX = 0.0 ! ! R12 R(4,9) 1.093 -DE/DX = 0.0 ! ! R13 R(4,10) 1.093 -DE/DX = 0.0 ! ! R14 R(5,6) 2.0002 -DE/DX = 0.0 ! ! R15 R(5,7) 1.086 -DE/DX = 0.0 ! ! R16 R(5,8) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3629 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0197 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0197 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.808 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.808 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6583 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7565 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.6542 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.6542 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.1181 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1181 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.3332 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5424 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.3258 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3258 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4906 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.4906 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.4821 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8028 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.6745 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.6745 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.7159 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.7159 -DE/DX = 0.0 ! ! A24 A(9,4,10) 107.1853 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.598 -DE/DX = 0.0 ! ! A26 A(4,5,7) 112.9302 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.9302 -DE/DX = 0.0 ! ! A28 A(6,5,7) 104.3194 -DE/DX = 0.0 ! ! A29 A(6,5,8) 104.3194 -DE/DX = 0.0 ! ! A30 A(7,5,8) 110.0719 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.2005 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.2005 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -59.8607 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.9388 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.3398 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.8607 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.3398 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.9388 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.103 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 58.103 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.898 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 179.795 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -63.999 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.898 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 63.999 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -179.795 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -58.7283 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 58.7283 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 58.1965 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 179.4682 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -63.0752 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -58.1965 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 63.0752 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -179.4682 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -62.8513 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 62.8513 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 58.7527 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 175.9014 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -58.396 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.7527 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 58.396 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -175.9014 -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 0.126874D+01 0.322482D+01 0.107568D+02 x -0.190032D+00 -0.483012D+00 -0.161115D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.125443D+01 -0.318844D+01 -0.106355D+02 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 0.111289D+03 0.164913D+02 0.183491D+02 aniso 0.398189D+02 0.590054D+01 0.656524D+01 xx 0.104261D+03 0.154499D+02 0.171904D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.951977D+02 0.141068D+02 0.156960D+02 zx 0.103494D+02 0.153363D+01 0.170639D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.134408D+03 0.199172D+02 0.221609D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01228645 -0.00000000 -0.01126765 6 -0.42594418 0.00000000 -2.86816250 6 2.05094072 -0.00000000 -4.35614784 6 1.62516426 -0.00000000 -7.22119472 6 4.11663797 -0.00000000 -8.61681441 35 3.61295595 -0.00000000 -12.36295953 1 5.23570348 1.68183420 -8.25513616 1 5.23570348 -1.68183420 -8.25513616 1 0.52427515 -1.66240073 -7.76065307 1 0.52427515 1.66240073 -7.76065307 1 3.16983707 1.65862571 -3.82408893 1 3.16983707 -1.65862571 -3.82408893 1 -1.54202428 -1.65631473 -3.40985022 1 -1.54202428 1.65631473 -3.40985022 1 -1.80707425 0.00000000 1.00838380 1 1.05237637 -1.66803054 0.58346070 1 1.05237637 1.66803054 0.58346070 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126874D+01 0.322482D+01 0.107568D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.126874D+01 0.322482D+01 0.107568D+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 0.111289D+03 0.164913D+02 0.183491D+02 aniso 0.398189D+02 0.590054D+01 0.656524D+01 xx 0.101872D+03 0.150959D+02 0.167965D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.951977D+02 0.141068D+02 0.156960D+02 zx -0.542065D+01 -0.803257D+00 -0.893744D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.136797D+03 0.202712D+02 0.225548D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C5H11Br1\ESSELMAN\03-Se p-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C5H11Br 1-bromopentane (water)\\0,1\C,-0.0055352913,0., 0.0068691434\C,0.0044732569,0.,1.5344052455\C,1.4183364089,0.,2.116612 8434\C,1.4226504769,0.,3.6493746768\C,2.8368257055,0.,4.1820995349\Br, 2.8702148254,0.,6.182033617\H,3.3936628582,-0.8899883296,3.9041695327\ 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SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 19 minutes 58.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 16.1 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 17:07:00 2026.