Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/726590/Gau-21275.inp" -scrdir="/scratch/webmo-13362/726590/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21276. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 8-Sep-2022 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ----------------------------------- C4H9Br 1-bromo-2-methylpropane (Cs) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 4 D2 0 H 5 B5 3 A4 4 D3 0 H 5 B6 3 A5 6 D4 0 H 5 B7 3 A6 6 D5 0 H 4 B8 3 A7 8 D6 0 H 4 B9 3 A8 9 D7 0 H 4 B10 3 A9 9 D8 0 H 3 B11 2 A10 4 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 Variables: B1 1.99178 B2 1.54041 B3 1.53361 B4 1.53361 B5 1.09318 B6 1.09161 B7 1.09488 B8 1.09318 B9 1.09488 B10 1.09161 B11 1.0917 B12 1.08676 B13 1.08676 A1 113.39215 A2 110.6991 A3 110.6991 A4 110.79069 A5 111.28003 A6 111.12961 A7 110.79069 A8 111.12961 A9 111.28003 A10 108.16087 A11 103.91049 A12 103.91049 D1 -117.85025 D2 -124.2995 D3 57.97071 D4 120.03595 D5 -119.52304 D6 -82.45347 D7 119.52304 D8 -120.03595 D9 117.85025 D10 122.80173 D11 -122.80173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9918 estimate D2E/DX2 ! ! R2 R(2,3) 1.5404 estimate D2E/DX2 ! ! R3 R(2,13) 1.0868 estimate D2E/DX2 ! ! R4 R(2,14) 1.0868 estimate D2E/DX2 ! ! R5 R(3,4) 1.5336 estimate D2E/DX2 ! ! R6 R(3,5) 1.5336 estimate D2E/DX2 ! ! R7 R(3,12) 1.0917 estimate D2E/DX2 ! ! R8 R(4,9) 1.0932 estimate D2E/DX2 ! ! R9 R(4,10) 1.0949 estimate D2E/DX2 ! ! R10 R(4,11) 1.0916 estimate D2E/DX2 ! ! R11 R(5,6) 1.0932 estimate D2E/DX2 ! ! R12 R(5,7) 1.0916 estimate D2E/DX2 ! ! R13 R(5,8) 1.0949 estimate D2E/DX2 ! ! A1 A(1,2,3) 113.3922 estimate D2E/DX2 ! ! A2 A(1,2,13) 103.9105 estimate D2E/DX2 ! ! A3 A(1,2,14) 103.9105 estimate D2E/DX2 ! ! A4 A(3,2,13) 112.7791 estimate D2E/DX2 ! ! A5 A(3,2,14) 112.7791 estimate D2E/DX2 ! ! A6 A(13,2,14) 109.3527 estimate D2E/DX2 ! ! A7 A(2,3,4) 110.6991 estimate D2E/DX2 ! ! A8 A(2,3,5) 110.6991 estimate D2E/DX2 ! ! A9 A(2,3,12) 108.1609 estimate D2E/DX2 ! ! A10 A(4,3,5) 111.6035 estimate D2E/DX2 ! ! A11 A(4,3,12) 107.7623 estimate D2E/DX2 ! ! A12 A(5,3,12) 107.7623 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.7907 estimate D2E/DX2 ! ! A14 A(3,4,10) 111.1296 estimate D2E/DX2 ! ! A15 A(3,4,11) 111.28 estimate D2E/DX2 ! ! A16 A(9,4,10) 107.5633 estimate D2E/DX2 ! ! A17 A(9,4,11) 107.8918 estimate D2E/DX2 ! ! A18 A(10,4,11) 108.0314 estimate D2E/DX2 ! ! A19 A(3,5,6) 110.7907 estimate D2E/DX2 ! ! A20 A(3,5,7) 111.28 estimate D2E/DX2 ! ! A21 A(3,5,8) 111.1296 estimate D2E/DX2 ! ! A22 A(6,5,7) 107.8918 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.5633 estimate D2E/DX2 ! ! A24 A(7,5,8) 108.0314 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -117.8502 estimate D2E/DX2 ! ! D2 D(1,2,3,5) 117.8502 estimate D2E/DX2 ! ! D3 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D4 D(13,2,3,4) 124.3913 estimate D2E/DX2 ! ! D5 D(13,2,3,5) 0.0918 estimate D2E/DX2 ! ! D6 D(13,2,3,12) -117.7585 estimate D2E/DX2 ! ! D7 D(14,2,3,4) -0.0918 estimate D2E/DX2 ! ! D8 D(14,2,3,5) -124.3913 estimate D2E/DX2 ! ! D9 D(14,2,3,12) 117.7585 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 178.2478 estimate D2E/DX2 ! ! D11 D(2,3,4,10) -62.2292 estimate D2E/DX2 ! ! D12 D(2,3,4,11) 58.2118 estimate D2E/DX2 ! ! D13 D(5,3,4,9) -57.9707 estimate D2E/DX2 ! ! D14 D(5,3,4,10) 61.5523 estimate D2E/DX2 ! ! D15 D(5,3,4,11) -178.0067 estimate D2E/DX2 ! ! D16 D(12,3,4,9) 60.1543 estimate D2E/DX2 ! ! D17 D(12,3,4,10) 179.6773 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -59.8817 estimate D2E/DX2 ! ! D19 D(2,3,5,6) -178.2478 estimate D2E/DX2 ! ! D20 D(2,3,5,7) -58.2118 estimate D2E/DX2 ! ! D21 D(2,3,5,8) 62.2292 estimate D2E/DX2 ! ! D22 D(4,3,5,6) 57.9707 estimate D2E/DX2 ! ! D23 D(4,3,5,7) 178.0067 estimate D2E/DX2 ! ! D24 D(4,3,5,8) -61.5523 estimate D2E/DX2 ! ! D25 D(12,3,5,6) -60.1543 estimate D2E/DX2 ! ! D26 D(12,3,5,7) 59.8817 estimate D2E/DX2 ! ! D27 D(12,3,5,8) -179.6773 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= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.991777 3 6 0 1.413804 0.000000 2.603355 4 6 0 1.645237 -1.268444 3.433681 5 6 0 1.645237 1.268444 3.433681 6 1 0 2.658769 1.284737 3.842982 7 1 0 1.513357 2.167490 2.828750 8 1 0 0.947849 1.321450 4.276061 9 1 0 2.658769 -1.284737 3.842982 10 1 0 0.947849 -1.321450 4.276061 11 1 0 1.513357 -2.167490 2.828750 12 1 0 2.137943 0.000000 1.786390 13 1 0 -0.571467 0.886684 2.253039 14 1 0 -0.571467 -0.886684 2.253039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991777 0.000000 3 C 2.962482 1.540413 0.000000 4 C 4.013218 2.528803 1.533608 0.000000 5 C 4.013218 2.528803 1.533608 2.536889 0.000000 6 H 4.846454 3.485192 2.176502 2.777321 1.093178 7 H 3.871703 2.772866 2.181450 3.491271 1.091612 8 H 4.574860 2.804033 2.182038 2.811318 1.094881 9 H 4.846454 3.485192 2.176502 1.093178 2.777321 10 H 4.574860 2.804033 2.182038 1.094881 2.811318 11 H 3.871703 2.772866 2.181450 1.091612 3.491271 12 H 2.786034 2.147786 1.091700 2.136651 2.136651 13 H 2.487764 1.086758 2.202325 3.309422 2.540361 14 H 2.487764 1.086758 2.202325 2.540361 3.309422 6 7 8 9 10 6 H 0.000000 7 H 1.766320 0.000000 8 H 1.765263 1.769263 0.000000 9 H 2.569475 3.776044 3.147542 0.000000 10 H 3.147542 3.819321 2.642901 1.765263 0.000000 11 H 3.776044 4.334979 3.819321 1.766320 1.769263 12 H 2.480198 2.484881 3.059578 2.480198 3.059578 13 H 3.622263 2.513642 2.567091 4.204452 3.358094 14 H 4.204452 3.742448 3.358094 3.622263 2.567091 11 12 13 14 11 H 0.000000 12 H 2.484881 0.000000 13 H 3.742448 2.888749 0.000000 14 H 2.513642 2.888749 1.773369 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.176147 -1.529376 0.000000 2 6 0 -0.710922 0.389267 0.000000 3 6 0 0.486768 1.357983 -0.000000 4 6 0 0.486768 2.219959 1.268444 5 6 0 0.486768 2.219959 -1.268444 6 1 0 1.353191 2.886356 -1.284737 7 1 0 0.522149 1.601831 -2.167490 8 1 0 -0.411186 2.844166 -1.321450 9 1 0 1.353191 2.886356 1.284737 10 1 0 -0.411186 2.844166 1.321450 11 1 0 0.522149 1.601831 2.167490 12 1 0 1.403665 0.765440 -0.000000 13 1 0 -1.331552 0.487503 -0.886684 14 1 0 -1.331552 0.487503 0.886684 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8505604 1.3069705 1.1865044 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7839420138 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04492281 A.U. after 11 cycles NFock= 11 Conv=0.87D-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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.80281 -62.45722 -56.27697 -56.27313 -56.27310 Alpha occ. eigenvalues -- -10.22730 -10.19234 -10.16975 -10.16974 -8.67583 Alpha occ. eigenvalues -- -6.50671 -6.49441 -6.49429 -2.61696 -2.61349 Alpha occ. eigenvalues -- -2.61340 -2.60361 -2.60361 -0.83565 -0.77590 Alpha occ. eigenvalues -- -0.69926 -0.67088 -0.58302 -0.47033 -0.46872 Alpha occ. eigenvalues -- -0.45339 -0.40478 -0.39510 -0.38765 -0.35724 Alpha occ. eigenvalues -- -0.35167 -0.33789 -0.27757 -0.27696 Alpha virt. eigenvalues -- -0.02714 0.00282 0.02092 0.02386 0.02492 Alpha virt. eigenvalues -- 0.04707 0.05168 0.05834 0.06327 0.06339 Alpha virt. eigenvalues -- 0.07524 0.07977 0.08795 0.09215 0.09600 Alpha virt. eigenvalues -- 0.10945 0.11622 0.13549 0.14167 0.15500 Alpha virt. eigenvalues -- 0.17040 0.17402 0.18289 0.18997 0.20261 Alpha virt. eigenvalues -- 0.21715 0.21761 0.23972 0.25408 0.26278 Alpha virt. eigenvalues -- 0.26471 0.27639 0.32002 0.34144 0.34442 Alpha virt. eigenvalues -- 0.36559 0.37438 0.38470 0.39099 0.40040 Alpha virt. eigenvalues -- 0.40876 0.43593 0.44850 0.45279 0.45309 Alpha virt. eigenvalues -- 0.49226 0.50046 0.51116 0.53195 0.56007 Alpha virt. eigenvalues -- 0.57348 0.58647 0.59859 0.60342 0.61808 Alpha virt. eigenvalues -- 0.62417 0.63959 0.64594 0.67052 0.69328 Alpha virt. eigenvalues -- 0.72204 0.72395 0.73145 0.74185 0.78850 Alpha virt. eigenvalues -- 0.82261 0.85247 0.89306 0.91667 0.92452 Alpha virt. eigenvalues -- 0.99319 1.03193 1.05891 1.08410 1.10037 Alpha virt. eigenvalues -- 1.12977 1.16412 1.19144 1.19776 1.24088 Alpha virt. eigenvalues -- 1.25140 1.30995 1.31181 1.33205 1.37368 Alpha virt. eigenvalues -- 1.41460 1.46106 1.46446 1.46746 1.62285 Alpha virt. eigenvalues -- 1.70817 1.74094 1.77758 1.84162 1.85217 Alpha virt. eigenvalues -- 1.85857 1.86859 1.90132 1.91584 1.91932 Alpha virt. eigenvalues -- 1.94015 1.97334 1.99660 2.02221 2.04103 Alpha virt. eigenvalues -- 2.06518 2.12600 2.16031 2.16694 2.22924 Alpha virt. eigenvalues -- 2.24133 2.24952 2.26400 2.27933 2.28701 Alpha virt. eigenvalues -- 2.33228 2.34912 2.38071 2.38480 2.39923 Alpha virt. eigenvalues -- 2.44515 2.51582 2.63246 2.67306 2.69082 Alpha virt. eigenvalues -- 2.69131 2.71955 2.75061 2.80809 2.86248 Alpha virt. eigenvalues -- 2.90769 2.95435 3.04230 3.04461 3.08788 Alpha virt. eigenvalues -- 3.22147 3.22860 3.28394 3.29017 3.36114 Alpha virt. eigenvalues -- 3.39452 3.40340 3.43834 3.46920 3.50930 Alpha virt. eigenvalues -- 3.58267 3.58661 3.60150 3.62163 3.65054 Alpha virt. eigenvalues -- 3.68080 3.69005 3.76098 3.81442 3.89319 Alpha virt. eigenvalues -- 4.19012 4.21673 4.23631 4.24025 4.26178 Alpha virt. eigenvalues -- 4.32540 4.45176 4.54409 6.22360 6.22403 Alpha virt. eigenvalues -- 6.30514 6.30596 6.35068 6.79564 7.58633 Alpha virt. eigenvalues -- 7.58829 7.73232 23.82057 23.92273 23.99908 Alpha virt. eigenvalues -- 24.02299 48.00865 289.79490 289.79743 289.97889 Alpha virt. eigenvalues -- 1020.81820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.972608 0.221598 -0.012717 -0.005562 -0.005562 -0.000909 2 C 0.221598 5.239467 0.124488 -0.013079 -0.013079 0.019513 3 C -0.012717 0.124488 4.893950 0.277040 0.277040 -0.042442 4 C -0.005562 -0.013079 0.277040 5.145923 -0.104829 -0.012308 5 C -0.005562 -0.013079 0.277040 -0.104829 5.145923 0.412998 6 H -0.000909 0.019513 -0.042442 -0.012308 0.412998 0.565918 7 H 0.000460 -0.007445 -0.034455 0.019137 0.402997 -0.024583 8 H 0.001076 -0.024933 -0.008394 -0.021483 0.424632 -0.031973 9 H -0.000909 0.019513 -0.042442 0.412998 -0.012308 0.002705 10 H 0.001076 -0.024933 -0.008394 0.424632 -0.021483 -0.000260 11 H 0.000460 -0.007445 -0.034455 0.402997 0.019137 0.000066 12 H -0.000945 -0.054748 0.465955 -0.052386 -0.052386 -0.006495 13 H -0.042451 0.432887 -0.069637 -0.010630 0.018260 0.000482 14 H -0.042451 0.432887 -0.069637 0.018260 -0.010630 -0.000442 7 8 9 10 11 12 1 Br 0.000460 0.001076 -0.000909 0.001076 0.000460 -0.000945 2 C -0.007445 -0.024933 0.019513 -0.024933 -0.007445 -0.054748 3 C -0.034455 -0.008394 -0.042442 -0.008394 -0.034455 0.465955 4 C 0.019137 -0.021483 0.412998 0.424632 0.402997 -0.052386 5 C 0.402997 0.424632 -0.012308 -0.021483 0.019137 -0.052386 6 H -0.024583 -0.031973 0.002705 -0.000260 0.000066 -0.006495 7 H 0.556180 -0.032387 0.000066 -0.000257 -0.000365 -0.006539 8 H -0.032387 0.561799 -0.000260 0.003812 -0.000257 0.007862 9 H 0.000066 -0.000260 0.565918 -0.031973 -0.024583 -0.006495 10 H -0.000257 0.003812 -0.031973 0.561799 -0.032387 0.007862 11 H -0.000365 -0.000257 -0.024583 -0.032387 0.556180 -0.006539 12 H -0.006539 0.007862 -0.006495 0.007862 -0.006539 0.603232 13 H 0.000031 0.001455 -0.000442 0.000521 0.000286 0.004203 14 H 0.000286 0.000521 0.000482 0.001455 0.000031 0.004203 13 14 1 Br -0.042451 -0.042451 2 C 0.432887 0.432887 3 C -0.069637 -0.069637 4 C -0.010630 0.018260 5 C 0.018260 -0.010630 6 H 0.000482 -0.000442 7 H 0.000031 0.000286 8 H 0.001455 0.000521 9 H -0.000442 0.000482 10 H 0.000521 0.001455 11 H 0.000286 0.000031 12 H 0.004203 0.004203 13 H 0.559757 -0.038874 14 H -0.038874 0.559757 Mulliken charges: 1 1 Br -0.085769 2 C -0.344693 3 C 0.284099 4 C -0.480709 5 C -0.480709 6 H 0.117728 7 H 0.126874 8 H 0.118530 9 H 0.117728 10 H 0.118530 11 H 0.126874 12 H 0.093216 13 H 0.144151 14 H 0.144151 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.085769 2 C -0.056391 3 C 0.377315 4 C -0.117578 5 C -0.117578 Electronic spatial extent (au): = 986.9063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1927 Y= 2.2751 Z= -0.0000 Tot= 2.2833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2688 YY= -46.9220 ZZ= -46.3158 XY= -0.5889 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9001 YY= -0.7532 ZZ= -0.1469 XY= -0.5889 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4955 YYY= -49.7036 ZZZ= -0.0000 XYY= 1.3263 XXY= -12.5346 XXZ= -0.0000 XZZ= -2.8410 YZZ= -15.7249 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.7670 YYYY= -857.1970 ZZZZ= -240.3469 XXXY= -69.6241 XXXZ= -0.0000 YYYX= -73.2030 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -164.6600 XXZZ= -63.0086 YYZZ= -193.1980 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -24.6874 N-N= 3.217839420138D+02 E-N=-7.162337112969D+03 KE= 2.728427245755D+03 Symmetry A' KE= 2.308626379501D+03 Symmetry A" KE= 4.198008662536D+02 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 35 0.000023373 -0.000000000 -0.000070783 2 6 -0.000213490 0.000000000 0.000056030 3 6 -0.000077808 -0.000000000 -0.000250164 4 6 0.000409351 0.000620398 0.001097986 5 6 0.000409351 -0.000620398 0.001097986 6 1 -0.000388448 0.000037105 -0.000239977 7 1 -0.000098090 0.000456481 -0.000386479 8 1 0.000142580 0.000037048 -0.000306949 9 1 -0.000388448 -0.000037105 -0.000239977 10 1 0.000142580 -0.000037048 -0.000306949 11 1 -0.000098090 -0.000456481 -0.000386479 12 1 -0.000010004 -0.000000000 -0.000039506 13 1 0.000073572 -0.000398032 -0.000012370 14 1 0.000073572 0.000398032 -0.000012370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097986 RMS 0.000357068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000601883 RMS 0.000168061 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00321 0.00321 0.03476 0.04755 Eigenvalues --- 0.04774 0.05184 0.05228 0.05446 0.05446 Eigenvalues --- 0.05516 0.05516 0.14413 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16692 0.16883 0.22162 0.28482 Eigenvalues --- 0.29093 0.29093 0.34255 0.34255 0.34448 Eigenvalues --- 0.34448 0.34617 0.34627 0.34627 0.35190 Eigenvalues --- 0.35190 Eigenvectors required to have negative eigenvalues: D3 D6 D4 D1 D9 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D7 D5 D2 D8 D24 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-6.69374973D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117620 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 7.54D-03 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76391 0.00007 0.00000 0.00049 0.00049 3.76440 R2 2.91096 0.00005 0.00000 0.00019 0.00019 2.91115 R3 2.05367 -0.00037 0.00000 -0.00104 -0.00052 2.05315 R4 2.05367 -0.00037 0.00000 -0.00104 -0.00052 2.05315 R5 2.89810 0.00003 0.00000 0.00009 -0.00030 2.89780 R6 2.89810 0.00003 0.00000 0.00009 -0.00030 2.89780 R7 2.06301 0.00002 0.00000 0.00007 0.00007 2.06308 R8 2.06581 -0.00045 0.00000 -0.00131 -0.00106 2.06475 R9 2.06902 -0.00032 0.00000 -0.00095 0.00065 2.06968 R10 2.06285 0.00060 0.00000 0.00174 0.00073 2.06358 R11 2.06581 -0.00045 0.00000 -0.00131 -0.00106 2.06475 R12 2.06285 0.00060 0.00000 0.00174 0.00073 2.06358 R13 2.06902 -0.00032 0.00000 -0.00095 0.00065 2.06968 A1 1.97907 -0.00007 0.00000 -0.00001 -0.00001 1.97906 A2 1.81358 0.00002 0.00000 0.00052 -0.00090 1.81268 A3 1.81358 0.00002 0.00000 0.00052 -0.00090 1.81268 A4 1.96837 0.00009 0.00000 0.00034 0.00018 1.96855 A5 1.96837 0.00009 0.00000 0.00034 0.00018 1.96855 A6 1.90856 -0.00017 0.00000 -0.00177 0.00133 1.90990 A7 1.93206 0.00007 0.00000 0.00036 0.00036 1.93242 A8 1.93206 0.00007 0.00000 0.00036 0.00036 1.93242 A9 1.88776 -0.00006 0.00000 -0.00021 -0.00021 1.88755 A10 1.94785 -0.00014 0.00000 -0.00092 -0.00046 1.94739 A11 1.88081 0.00003 0.00000 0.00021 -0.00003 1.88077 A12 1.88081 0.00003 0.00000 0.00021 -0.00003 1.88077 A13 1.93366 0.00004 0.00000 0.00046 0.00078 1.93444 A14 1.93958 0.00003 0.00000 0.00038 -0.00006 1.93952 A15 1.94220 -0.00013 0.00000 -0.00123 -0.00007 1.94213 A16 1.87733 0.00005 0.00000 0.00105 -0.00017 1.87717 A17 1.88307 0.00002 0.00000 -0.00022 0.00029 1.88335 A18 1.88550 0.00001 0.00000 -0.00040 -0.00079 1.88471 A19 1.93366 0.00004 0.00000 0.00046 0.00078 1.93444 A20 1.94220 -0.00013 0.00000 -0.00123 -0.00007 1.94213 A21 1.93958 0.00003 0.00000 0.00038 -0.00006 1.93952 A22 1.88307 0.00002 0.00000 -0.00022 0.00029 1.88335 A23 1.87733 0.00005 0.00000 0.00105 -0.00017 1.87717 A24 1.88550 0.00001 0.00000 -0.00040 -0.00079 1.88471 D1 -2.05687 -0.00004 0.00000 0.00183 -0.00004 -2.05691 D2 2.05687 0.00004 0.00000 0.00250 0.00004 2.05691 D3 -0.00000 0.00000 0.00000 0.00216 0.00000 0.00000 D4 2.17104 -0.00009 0.00000 0.00091 0.00101 2.17204 D5 0.00160 -0.00000 0.00000 0.00158 0.00108 0.00268 D6 -2.05527 -0.00005 0.00000 0.00124 0.00104 -2.05423 D7 -0.00160 0.00000 0.00000 0.00274 -0.00108 -0.00268 D8 -2.17104 0.00009 0.00000 0.00342 -0.00101 -2.17204 D9 2.05527 0.00005 0.00000 0.00308 -0.00104 2.05423 D10 3.11101 -0.00006 0.00000 -0.00074 0.00013 3.11114 D11 -1.08610 0.00004 0.00000 0.00114 0.00039 -1.08571 D12 1.01599 -0.00002 0.00000 0.00005 -0.00070 1.01529 D13 -1.01178 -0.00003 0.00000 -0.00067 0.00053 -1.01125 D14 1.07429 0.00007 0.00000 0.00120 0.00079 1.07508 D15 -3.10680 0.00001 0.00000 0.00012 -0.00031 -3.10711 D16 1.04989 -0.00005 0.00000 -0.00082 0.00020 1.05009 D17 3.13596 0.00005 0.00000 0.00106 0.00047 3.13643 D18 -1.04513 -0.00001 0.00000 -0.00003 -0.00063 -1.04576 D19 -3.11101 0.00006 0.00000 0.00074 -0.00013 -3.11114 D20 -1.01599 0.00002 0.00000 -0.00005 0.00070 -1.01529 D21 1.08610 -0.00004 0.00000 -0.00114 -0.00039 1.08571 D22 1.01178 0.00003 0.00000 0.00067 -0.00053 1.01125 D23 3.10680 -0.00001 0.00000 -0.00012 0.00031 3.10711 D24 -1.07429 -0.00007 0.00000 -0.00120 -0.00079 -1.07508 D25 -1.04989 0.00005 0.00000 0.00082 -0.00020 -1.05009 D26 1.04513 0.00001 0.00000 0.00003 0.00063 1.04576 D27 -3.13596 -0.00005 0.00000 -0.00106 -0.00047 -3.13643 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.002228 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-2.081566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000241 0.000000 -0.000352 2 6 0 0.000004 0.000000 1.991684 3 6 0 1.413832 0.000000 2.603460 4 6 0 1.645637 -1.268117 3.433892 5 6 0 1.645637 1.268117 3.433892 6 1 0 2.658470 1.284740 3.843409 7 1 0 1.513215 2.167582 2.829008 8 1 0 0.947799 1.321340 4.276335 9 1 0 2.658470 -1.284740 3.843409 10 1 0 0.947799 -1.321340 4.276335 11 1 0 1.513215 -2.167582 2.829008 12 1 0 2.137915 -0.000000 1.786399 13 1 0 -0.571134 0.886879 2.251860 14 1 0 -0.571134 -0.886879 2.251860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.992036 0.000000 3 C 2.962782 1.540513 0.000000 4 C 4.013662 2.529069 1.533451 0.000000 5 C 4.013662 2.529069 1.533451 2.536234 0.000000 6 H 4.846776 3.485238 2.176500 2.776799 1.092617 7 H 3.872051 2.772964 2.181550 3.491053 1.091997 8 H 4.575354 2.804263 2.182118 2.811045 1.095226 9 H 4.846776 3.485238 2.176500 1.092617 2.776799 10 H 4.575354 2.804263 2.182118 1.095226 2.811045 11 H 3.872051 2.772964 2.181550 1.091997 3.491053 12 H 2.786059 2.147744 1.091735 2.136514 2.136514 13 H 2.487063 1.086482 2.202332 3.309876 2.540987 14 H 2.487063 1.086482 2.202332 2.540987 3.309876 6 7 8 9 10 6 H 0.000000 7 H 1.766361 0.000000 8 H 1.764981 1.769343 0.000000 9 H 2.569479 3.776128 3.147296 0.000000 10 H 3.147296 3.819297 2.642681 1.764981 0.000000 11 H 3.776128 4.335164 3.819297 1.766361 1.769343 12 H 2.480489 2.485095 3.059754 2.480489 3.059754 13 H 3.622383 2.513525 2.567959 4.204675 3.358852 14 H 4.204675 3.742638 3.358852 3.622383 2.567959 11 12 13 14 11 H 0.000000 12 H 2.485095 0.000000 13 H 3.742638 2.888278 0.000000 14 H 2.513525 2.888278 1.773757 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.175462 -1.529626 -0.000000 2 6 0 -0.711267 0.388999 0.000000 3 6 0 0.486022 1.358370 0.000000 4 6 0 0.486022 2.220548 1.268117 5 6 0 0.486022 2.220548 -1.268117 6 1 0 1.351460 2.887296 -1.284740 7 1 0 0.521105 1.602333 -2.167582 8 1 0 -0.412619 2.844352 -1.321340 9 1 0 1.351460 2.887296 1.284740 10 1 0 -0.412619 2.844352 1.321340 11 1 0 0.521105 1.602333 2.167582 12 1 0 1.403118 0.766069 0.000000 13 1 0 -1.331326 0.486040 -0.886879 14 1 0 -1.331326 0.486040 0.886879 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8524641 1.3066478 1.1862872 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7705648332 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000238 Ang= -0.03 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04492321 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0013 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 35 0.000061737 -0.000000000 -0.000077520 2 6 0.000060806 -0.000000000 -0.000133628 3 6 0.000010708 -0.000000000 -0.000302272 4 6 -0.000200821 0.000265244 0.001026667 5 6 -0.000200821 -0.000265244 0.001026667 6 1 -0.000061666 0.000010104 -0.000160000 7 1 -0.000023104 0.000271288 -0.000268289 8 1 0.000271054 -0.000001715 -0.000448436 9 1 -0.000061666 -0.000010104 -0.000160000 10 1 0.000271054 0.000001715 -0.000448436 11 1 -0.000023104 -0.000271288 -0.000268289 12 1 -0.000014640 -0.000000000 -0.000028139 13 1 -0.000044768 -0.000322538 0.000120837 14 1 -0.000044768 0.000322538 0.000120837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026667 RMS 0.000292565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517373 RMS 0.000136138 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00231 0.00321 0.00331 0.03511 0.04431 Eigenvalues --- 0.04774 0.04889 0.05184 0.05366 0.05446 Eigenvalues --- 0.05515 0.05516 0.14178 0.15783 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16141 0.16878 0.16883 0.22132 0.28557 Eigenvalues --- 0.29004 0.29093 0.33469 0.34255 0.34345 Eigenvalues --- 0.34448 0.34579 0.34625 0.34627 0.35120 Eigenvalues --- 0.35190 Eigenvectors required to have negative eigenvalues: D8 D9 D7 D2 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D1 D5 D6 D4 D17 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-5.85372434D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146219 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 9.10D-03 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76440 0.00008 0.00000 0.00006 0.00005 3.76445 R2 2.91115 -0.00004 0.00000 -0.00001 -0.00001 2.91114 R3 2.05315 -0.00021 0.00000 -0.00053 0.00010 2.05325 R4 2.05315 -0.00021 0.00000 -0.00053 0.00010 2.05325 R5 2.89780 0.00009 0.00000 0.00038 -0.00009 2.89771 R6 2.89780 0.00009 0.00000 0.00038 -0.00009 2.89771 R7 2.06308 0.00001 0.00000 0.00000 0.00000 2.06308 R8 2.06475 -0.00012 0.00000 -0.00026 0.00004 2.06478 R9 2.06968 -0.00052 0.00000 -0.00159 0.00034 2.07002 R10 2.06358 0.00037 0.00000 0.00102 -0.00020 2.06338 R11 2.06475 -0.00012 0.00000 -0.00026 0.00004 2.06478 R12 2.06358 0.00037 0.00000 0.00102 -0.00020 2.06338 R13 2.06968 -0.00052 0.00000 -0.00159 0.00034 2.07002 A1 1.97906 -0.00014 0.00000 -0.00002 -0.00002 1.97904 A2 1.81268 0.00009 0.00000 0.00139 -0.00034 1.81234 A3 1.81268 0.00009 0.00000 0.00139 -0.00034 1.81234 A4 1.96855 0.00008 0.00000 0.00017 -0.00002 1.96853 A5 1.96855 0.00008 0.00000 0.00017 -0.00002 1.96853 A6 1.90990 -0.00023 0.00000 -0.00302 0.00073 1.91062 A7 1.93242 0.00002 0.00000 0.00001 0.00000 1.93243 A8 1.93242 0.00002 0.00000 0.00001 0.00000 1.93243 A9 1.88755 -0.00002 0.00000 -0.00001 -0.00001 1.88755 A10 1.94739 -0.00005 0.00000 -0.00047 0.00010 1.94749 A11 1.88077 0.00002 0.00000 0.00024 -0.00005 1.88072 A12 1.88077 0.00002 0.00000 0.00024 -0.00005 1.88072 A13 1.93444 -0.00005 0.00000 -0.00029 0.00009 1.93453 A14 1.93952 0.00002 0.00000 0.00043 -0.00010 1.93942 A15 1.94213 -0.00011 0.00000 -0.00115 0.00025 1.94238 A16 1.87717 0.00009 0.00000 0.00122 -0.00025 1.87692 A17 1.88335 0.00002 0.00000 -0.00049 0.00013 1.88348 A18 1.88471 0.00003 0.00000 0.00034 -0.00014 1.88457 A19 1.93444 -0.00005 0.00000 -0.00029 0.00009 1.93453 A20 1.94213 -0.00011 0.00000 -0.00115 0.00025 1.94238 A21 1.93952 0.00002 0.00000 0.00043 -0.00010 1.93942 A22 1.88335 0.00002 0.00000 -0.00049 0.00013 1.88348 A23 1.87717 0.00009 0.00000 0.00122 -0.00025 1.87692 A24 1.88471 0.00003 0.00000 0.00034 -0.00014 1.88457 D1 -2.05691 -0.00002 0.00000 0.00232 0.00006 -2.05685 D2 2.05691 0.00002 0.00000 0.00291 -0.00006 2.05685 D3 -0.00000 0.00000 0.00000 0.00261 0.00000 0.00000 D4 2.17204 -0.00011 0.00000 0.00041 0.00053 2.17258 D5 0.00268 -0.00006 0.00000 0.00100 0.00041 0.00309 D6 -2.05423 -0.00009 0.00000 0.00071 0.00047 -2.05376 D7 -0.00268 0.00006 0.00000 0.00422 -0.00041 -0.00309 D8 -2.17204 0.00011 0.00000 0.00481 -0.00053 -2.17258 D9 2.05423 0.00009 0.00000 0.00451 -0.00047 2.05376 D10 3.11114 -0.00006 0.00000 -0.00080 0.00025 3.11140 D11 -1.08571 0.00004 0.00000 0.00083 -0.00006 -1.08577 D12 1.01529 0.00002 0.00000 0.00078 -0.00013 1.01515 D13 -1.01125 -0.00006 0.00000 -0.00112 0.00033 -1.01092 D14 1.07508 0.00003 0.00000 0.00051 0.00001 1.07509 D15 -3.10711 0.00002 0.00000 0.00046 -0.00006 -3.10717 D16 1.05009 -0.00005 0.00000 -0.00094 0.00029 1.05038 D17 3.13643 0.00004 0.00000 0.00069 -0.00003 3.13640 D18 -1.04576 0.00002 0.00000 0.00063 -0.00010 -1.04586 D19 -3.11114 0.00006 0.00000 0.00080 -0.00025 -3.11140 D20 -1.01529 -0.00002 0.00000 -0.00078 0.00013 -1.01515 D21 1.08571 -0.00004 0.00000 -0.00083 0.00006 1.08577 D22 1.01125 0.00006 0.00000 0.00112 -0.00033 1.01092 D23 3.10711 -0.00002 0.00000 -0.00046 0.00006 3.10717 D24 -1.07508 -0.00003 0.00000 -0.00051 -0.00001 -1.07509 D25 -1.05009 0.00005 0.00000 0.00094 -0.00029 -1.05038 D26 1.04576 -0.00002 0.00000 -0.00063 0.00010 1.04586 D27 -3.13643 -0.00004 0.00000 -0.00069 0.00003 -3.13640 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy= 1.428488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000920 0.000000 -0.000626 2 6 0 0.000236 0.000000 1.991435 3 6 0 1.413932 0.000000 2.603502 4 6 0 1.645595 -1.268120 3.433883 5 6 0 1.645595 1.268120 3.433883 6 1 0 2.658260 1.284703 3.843871 7 1 0 1.513260 2.167623 2.829226 8 1 0 0.947470 1.321297 4.276327 9 1 0 2.658260 -1.284703 3.843871 10 1 0 0.947470 -1.321297 4.276327 11 1 0 1.513260 -2.167623 2.829226 12 1 0 2.138179 -0.000000 1.786585 13 1 0 -0.570798 0.887149 2.251137 14 1 0 -0.570798 -0.887149 2.251137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.992061 0.000000 3 C 2.962783 1.540507 0.000000 4 C 4.013594 2.529030 1.533404 0.000000 5 C 4.013594 2.529030 1.533404 2.536240 0.000000 6 H 4.846862 3.485265 2.176540 2.776775 1.092636 7 H 3.872186 2.773036 2.181606 3.491053 1.091892 8 H 4.575381 2.804249 2.182145 2.811080 1.095408 9 H 4.846862 3.485265 2.176540 1.092636 2.776775 10 H 4.575381 2.804249 2.182145 1.095408 2.811080 11 H 3.872186 2.773036 2.181606 1.091892 3.491053 12 H 2.786036 2.147735 1.091736 2.136436 2.136436 13 H 2.486832 1.086535 2.202350 3.310056 2.540949 14 H 2.486832 1.086535 2.202350 2.540949 3.310056 6 7 8 9 10 6 H 0.000000 7 H 1.766373 0.000000 8 H 1.764981 1.769318 0.000000 9 H 2.569405 3.776119 3.147229 0.000000 10 H 3.147229 3.819264 2.642593 1.764981 0.000000 11 H 3.776119 4.335246 3.819264 1.766373 1.769318 12 H 2.480599 2.485199 3.059809 2.480599 3.059809 13 H 3.622383 2.513383 2.568076 4.204825 3.359132 14 H 4.204825 3.742876 3.359132 3.622383 2.568076 11 12 13 14 11 H 0.000000 12 H 2.485199 0.000000 13 H 3.742876 2.888147 0.000000 14 H 2.513383 2.888147 1.774299 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.175350 -1.529628 0.000000 2 6 0 -0.711322 0.388976 -0.000000 3 6 0 0.485898 1.358423 -0.000000 4 6 0 0.485898 2.220513 1.268120 5 6 0 0.485898 2.220513 -1.268120 6 1 0 1.351141 2.887547 -1.284703 7 1 0 0.520916 1.602536 -2.167623 8 1 0 -0.412932 2.844368 -1.321297 9 1 0 1.351141 2.887547 1.284703 10 1 0 -0.412932 2.844368 1.321297 11 1 0 0.520916 1.602536 2.167623 12 1 0 1.403030 0.766175 0.000000 13 1 0 -1.331139 0.485676 -0.887149 14 1 0 -1.331139 0.485676 0.887149 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8524624 1.3066716 1.1863008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7715539093 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04492179 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0013 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 35 0.000073407 -0.000000000 -0.000104621 2 6 0.000063865 -0.000000000 -0.000172818 3 6 0.000027697 -0.000000000 -0.000348579 4 6 -0.000265913 0.000306088 0.001211302 5 6 -0.000265913 -0.000306088 0.001211302 6 1 -0.000065308 0.000011166 -0.000182439 7 1 -0.000022048 0.000312274 -0.000319273 8 1 0.000332556 -0.000006851 -0.000530669 9 1 -0.000065308 -0.000011166 -0.000182439 10 1 0.000332556 0.000006851 -0.000530669 11 1 -0.000022048 -0.000312274 -0.000319273 12 1 -0.000015621 -0.000000000 -0.000034670 13 1 -0.000053961 -0.000394040 0.000151423 14 1 -0.000053961 0.000394040 0.000151423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211302 RMS 0.000347071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620047 RMS 0.000162183 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00333 0.03511 0.04555 Eigenvalues --- 0.04774 0.04801 0.05184 0.05228 0.05446 Eigenvalues --- 0.05516 0.05524 0.14306 0.15751 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16153 0.16883 0.16883 0.22050 0.28536 Eigenvalues --- 0.28924 0.29093 0.33557 0.33938 0.34255 Eigenvalues --- 0.34448 0.34526 0.34627 0.34627 0.35190 Eigenvalues --- 0.35210 Eigenvectors required to have negative eigenvalues: D8 D9 D7 D2 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D1 D5 D6 D4 D22 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-9.34401731D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198990 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 1.25D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76445 0.00011 0.00000 -0.00053 -0.00054 3.76391 R2 2.91114 -0.00004 0.00000 -0.00020 -0.00020 2.91094 R3 2.05325 -0.00026 0.00000 -0.00056 0.00030 2.05356 R4 2.05325 -0.00026 0.00000 -0.00056 0.00030 2.05356 R5 2.89771 0.00010 0.00000 0.00062 -0.00002 2.89770 R6 2.89771 0.00010 0.00000 0.00062 -0.00002 2.89770 R7 2.06308 0.00002 0.00000 -0.00004 -0.00004 2.06305 R8 2.06478 -0.00013 0.00000 -0.00040 0.00000 2.06479 R9 2.07002 -0.00062 0.00000 -0.00206 0.00059 2.07061 R10 2.06338 0.00044 0.00000 0.00139 -0.00028 2.06310 R11 2.06478 -0.00013 0.00000 -0.00040 0.00000 2.06479 R12 2.06338 0.00044 0.00000 0.00139 -0.00028 2.06310 R13 2.07002 -0.00062 0.00000 -0.00206 0.00059 2.07061 A1 1.97904 -0.00016 0.00000 -0.00010 -0.00010 1.97895 A2 1.81234 0.00011 0.00000 0.00185 -0.00052 1.81182 A3 1.81234 0.00011 0.00000 0.00185 -0.00052 1.81182 A4 1.96853 0.00010 0.00000 0.00026 -0.00001 1.96852 A5 1.96853 0.00010 0.00000 0.00026 -0.00001 1.96852 A6 1.91062 -0.00028 0.00000 -0.00403 0.00110 1.91173 A7 1.93243 0.00002 0.00000 -0.00004 -0.00005 1.93238 A8 1.93243 0.00002 0.00000 -0.00004 -0.00005 1.93238 A9 1.88755 -0.00002 0.00000 -0.00001 -0.00001 1.88754 A10 1.94749 -0.00007 0.00000 -0.00048 0.00029 1.94778 A11 1.88072 0.00003 0.00000 0.00031 -0.00010 1.88062 A12 1.88072 0.00003 0.00000 0.00031 -0.00010 1.88062 A13 1.93453 -0.00005 0.00000 -0.00047 0.00005 1.93459 A14 1.93942 0.00003 0.00000 0.00054 -0.00018 1.93924 A15 1.94238 -0.00013 0.00000 -0.00144 0.00047 1.94285 A16 1.87692 0.00010 0.00000 0.00191 -0.00011 1.87681 A17 1.88348 0.00002 0.00000 -0.00082 0.00002 1.88350 A18 1.88457 0.00004 0.00000 0.00037 -0.00028 1.88429 A19 1.93453 -0.00005 0.00000 -0.00047 0.00005 1.93459 A20 1.94238 -0.00013 0.00000 -0.00144 0.00047 1.94285 A21 1.93942 0.00003 0.00000 0.00054 -0.00018 1.93924 A22 1.88348 0.00002 0.00000 -0.00082 0.00002 1.88350 A23 1.87692 0.00010 0.00000 0.00191 -0.00011 1.87681 A24 1.88457 0.00004 0.00000 0.00037 -0.00028 1.88429 D1 -2.05685 -0.00003 0.00000 0.00323 0.00015 -2.05670 D2 2.05685 0.00003 0.00000 0.00392 -0.00015 2.05670 D3 -0.00000 -0.00000 0.00000 0.00358 0.00000 0.00000 D4 2.17258 -0.00013 0.00000 0.00073 0.00089 2.17347 D5 0.00309 -0.00008 0.00000 0.00141 0.00059 0.00368 D6 -2.05376 -0.00011 0.00000 0.00107 0.00074 -2.05302 D7 -0.00309 0.00008 0.00000 0.00574 -0.00059 -0.00368 D8 -2.17258 0.00013 0.00000 0.00643 -0.00089 -2.17347 D9 2.05376 0.00011 0.00000 0.00609 -0.00074 2.05302 D10 3.11140 -0.00007 0.00000 -0.00165 -0.00021 3.11118 D11 -1.08577 0.00004 0.00000 0.00080 -0.00043 -1.08620 D12 1.01515 0.00003 0.00000 0.00066 -0.00059 1.01456 D13 -1.01092 -0.00007 0.00000 -0.00208 -0.00010 -1.01102 D14 1.07509 0.00004 0.00000 0.00037 -0.00032 1.07478 D15 -3.10717 0.00002 0.00000 0.00022 -0.00048 -3.10764 D16 1.05038 -0.00006 0.00000 -0.00180 -0.00012 1.05026 D17 3.13640 0.00004 0.00000 0.00065 -0.00033 3.13607 D18 -1.04586 0.00003 0.00000 0.00051 -0.00050 -1.04636 D19 -3.11140 0.00007 0.00000 0.00165 0.00021 -3.11118 D20 -1.01515 -0.00003 0.00000 -0.00066 0.00059 -1.01456 D21 1.08577 -0.00004 0.00000 -0.00080 0.00043 1.08620 D22 1.01092 0.00007 0.00000 0.00208 0.00010 1.01102 D23 3.10717 -0.00002 0.00000 -0.00022 0.00048 3.10764 D24 -1.07509 -0.00004 0.00000 -0.00037 0.00032 -1.07478 D25 -1.05038 0.00006 0.00000 0.00180 0.00012 -1.05026 D26 1.04586 -0.00003 0.00000 -0.00051 0.00050 1.04636 D27 -3.13640 -0.00004 0.00000 -0.00065 0.00033 -3.13607 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.002493 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy= 2.834010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.002239 0.000000 -0.000673 2 6 0 0.000689 0.000000 1.991100 3 6 0 1.414080 0.000000 2.603603 4 6 0 1.645469 -1.268237 3.433866 5 6 0 1.645469 1.268237 3.433866 6 1 0 2.658046 1.285018 3.844067 7 1 0 1.512915 2.167829 2.829657 8 1 0 0.947047 1.321189 4.276483 9 1 0 2.658046 -1.285018 3.844067 10 1 0 0.947047 -1.321189 4.276483 11 1 0 1.512915 -2.167829 2.829657 12 1 0 2.138585 -0.000000 1.786941 13 1 0 -0.570251 0.887625 2.250049 14 1 0 -0.570251 -0.887625 2.250049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991773 0.000000 3 C 2.962355 1.540401 0.000000 4 C 4.013064 2.528894 1.533396 0.000000 5 C 4.013064 2.528894 1.533396 2.536474 0.000000 6 H 4.846298 3.485156 2.176574 2.777172 1.092639 7 H 3.872001 2.772993 2.181823 3.491302 1.091744 8 H 4.575178 2.804302 2.182243 2.811213 1.095719 9 H 4.846298 3.485156 2.176574 1.092639 2.777172 10 H 4.575178 2.804302 2.182243 1.095719 2.811213 11 H 3.872001 2.772993 2.181823 1.091744 3.491302 12 H 2.785594 2.147623 1.091717 2.136341 2.136341 13 H 2.486236 1.086695 2.202374 3.310375 2.540808 14 H 2.486236 1.086695 2.202374 2.540808 3.310375 6 7 8 9 10 6 H 0.000000 7 H 1.766270 0.000000 8 H 1.765166 1.769269 0.000000 9 H 2.570035 3.776573 3.147509 0.000000 10 H 3.147509 3.819261 2.642377 1.765166 0.000000 11 H 3.776573 4.335658 3.819261 1.766270 1.769269 12 H 2.480500 2.485599 3.059922 2.480500 3.059922 13 H 3.622254 2.512857 2.568386 4.205137 3.359686 14 H 4.205137 3.743171 3.359686 3.622254 2.568386 11 12 13 14 11 H 0.000000 12 H 2.485599 0.000000 13 H 3.743171 2.887931 0.000000 14 H 2.512857 2.887931 1.775251 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.175170 -1.529411 -0.000000 2 6 0 -0.711382 0.388827 0.000000 3 6 0 0.485689 1.358289 0.000000 4 6 0 0.485689 2.220193 1.268237 5 6 0 0.485689 2.220193 -1.268237 6 1 0 1.350971 2.887175 -1.285018 7 1 0 0.520209 1.602578 -2.167829 8 1 0 -0.413305 2.844376 -1.321189 9 1 0 1.350971 2.887175 1.285018 10 1 0 -0.413305 2.844376 1.321189 11 1 0 0.520209 1.602578 2.167829 12 1 0 1.402842 0.766110 -0.000000 13 1 0 -1.330881 0.484994 -0.887625 14 1 0 -1.330881 0.484994 0.887625 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8515446 1.3070462 1.1865720 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7969261096 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000048 Ang= -0.01 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04491894 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0013 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 35 0.000085971 -0.000000000 -0.000244291 2 6 -0.000024844 -0.000000000 -0.000179111 3 6 0.000061093 -0.000000000 -0.000381943 4 6 -0.000376739 0.000392031 0.001483625 5 6 -0.000376739 -0.000392031 0.001483625 6 1 -0.000066008 0.000009446 -0.000183403 7 1 -0.000027393 0.000357983 -0.000408339 8 1 0.000455742 -0.000017964 -0.000663040 9 1 -0.000066008 -0.000009446 -0.000183403 10 1 0.000455742 0.000017964 -0.000663040 11 1 -0.000027393 -0.000357983 -0.000408339 12 1 -0.000007271 -0.000000000 -0.000052097 13 1 -0.000043076 -0.000549108 0.000199878 14 1 -0.000043076 0.000549108 0.000199878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483625 RMS 0.000433564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800893 RMS 0.000208656 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00336 0.03503 0.04187 Eigenvalues --- 0.04774 0.04786 0.05171 0.05184 0.05446 Eigenvalues --- 0.05516 0.05598 0.14622 0.15734 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16064 Eigenvalues --- 0.16157 0.16883 0.17023 0.22013 0.28574 Eigenvalues --- 0.28946 0.29093 0.33462 0.33752 0.34255 Eigenvalues --- 0.34448 0.34523 0.34623 0.34627 0.35190 Eigenvalues --- 0.35219 Eigenvectors required to have negative eigenvalues: D7 D9 D8 D1 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D2 D4 D6 D5 D16 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-1.53254310D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260907 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 1.61D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76391 0.00024 0.00000 -0.00043 -0.00046 3.76345 R2 2.91094 0.00003 0.00000 -0.00008 -0.00008 2.91086 R3 2.05356 -0.00038 0.00000 -0.00087 0.00025 2.05380 R4 2.05356 -0.00038 0.00000 -0.00087 0.00025 2.05380 R5 2.89770 0.00009 0.00000 0.00068 -0.00013 2.89756 R6 2.89770 0.00009 0.00000 0.00068 -0.00013 2.89756 R7 2.06305 0.00003 0.00000 0.00000 0.00000 2.06305 R8 2.06479 -0.00013 0.00000 -0.00038 0.00014 2.06493 R9 2.07061 -0.00080 0.00000 -0.00272 0.00070 2.07131 R10 2.06310 0.00052 0.00000 0.00168 -0.00048 2.06262 R11 2.06479 -0.00013 0.00000 -0.00038 0.00014 2.06493 R12 2.06310 0.00052 0.00000 0.00168 -0.00048 2.06262 R13 2.07061 -0.00080 0.00000 -0.00272 0.00070 2.07131 A1 1.97895 -0.00017 0.00000 -0.00010 -0.00009 1.97885 A2 1.81182 0.00015 0.00000 0.00242 -0.00063 1.81119 A3 1.81182 0.00015 0.00000 0.00242 -0.00063 1.81119 A4 1.96852 0.00011 0.00000 0.00038 0.00003 1.96855 A5 1.96852 0.00011 0.00000 0.00038 0.00003 1.96855 A6 1.91173 -0.00035 0.00000 -0.00538 0.00123 1.91296 A7 1.93238 0.00004 0.00000 -0.00017 -0.00017 1.93220 A8 1.93238 0.00004 0.00000 -0.00017 -0.00017 1.93220 A9 1.88754 -0.00004 0.00000 -0.00014 -0.00014 1.88741 A10 1.94778 -0.00012 0.00000 -0.00058 0.00042 1.94819 A11 1.88062 0.00004 0.00000 0.00055 0.00003 1.88065 A12 1.88062 0.00004 0.00000 0.00055 0.00003 1.88065 A13 1.93459 -0.00005 0.00000 -0.00068 -0.00001 1.93458 A14 1.93924 0.00005 0.00000 0.00084 -0.00008 1.93916 A15 1.94285 -0.00020 0.00000 -0.00191 0.00055 1.94340 A16 1.87681 0.00009 0.00000 0.00201 -0.00059 1.87622 A17 1.88350 0.00005 0.00000 -0.00098 0.00011 1.88361 A18 1.88429 0.00007 0.00000 0.00083 -0.00001 1.88428 A19 1.93459 -0.00005 0.00000 -0.00068 -0.00001 1.93458 A20 1.94285 -0.00020 0.00000 -0.00191 0.00055 1.94340 A21 1.93924 0.00005 0.00000 0.00084 -0.00008 1.93916 A22 1.88350 0.00005 0.00000 -0.00098 0.00011 1.88361 A23 1.87681 0.00009 0.00000 0.00201 -0.00059 1.87622 A24 1.88429 0.00007 0.00000 0.00083 -0.00001 1.88428 D1 -2.05670 -0.00005 0.00000 0.00412 0.00014 -2.05655 D2 2.05670 0.00005 0.00000 0.00510 -0.00014 2.05655 D3 0.00000 -0.00000 0.00000 0.00461 -0.00000 0.00000 D4 2.17347 -0.00019 0.00000 0.00079 0.00100 2.17447 D5 0.00368 -0.00010 0.00000 0.00177 0.00071 0.00439 D6 -2.05302 -0.00015 0.00000 0.00128 0.00086 -2.05216 D7 -0.00368 0.00010 0.00000 0.00745 -0.00071 -0.00439 D8 -2.17347 0.00019 0.00000 0.00843 -0.00100 -2.17447 D9 2.05302 0.00015 0.00000 0.00794 -0.00086 2.05216 D10 3.11118 -0.00007 0.00000 -0.00116 0.00069 3.11188 D11 -1.08620 0.00004 0.00000 0.00147 -0.00011 -1.08631 D12 1.01456 0.00003 0.00000 0.00181 0.00020 1.01476 D13 -1.01102 -0.00007 0.00000 -0.00191 0.00064 -1.01038 D14 1.07478 0.00004 0.00000 0.00072 -0.00016 1.07462 D15 -3.10764 0.00004 0.00000 0.00105 0.00015 -3.10750 D16 1.05026 -0.00007 0.00000 -0.00123 0.00094 1.05120 D17 3.13607 0.00004 0.00000 0.00140 0.00013 3.13620 D18 -1.04636 0.00003 0.00000 0.00173 0.00044 -1.04591 D19 -3.11118 0.00007 0.00000 0.00116 -0.00069 -3.11188 D20 -1.01456 -0.00003 0.00000 -0.00181 -0.00020 -1.01476 D21 1.08620 -0.00004 0.00000 -0.00147 0.00011 1.08631 D22 1.01102 0.00007 0.00000 0.00191 -0.00064 1.01038 D23 3.10764 -0.00004 0.00000 -0.00105 -0.00015 3.10750 D24 -1.07478 -0.00004 0.00000 -0.00072 0.00016 -1.07462 D25 -1.05026 0.00007 0.00000 0.00123 -0.00094 -1.05120 D26 1.04636 -0.00003 0.00000 -0.00173 -0.00044 1.04591 D27 -3.13607 -0.00004 0.00000 -0.00140 -0.00013 -3.13620 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.002413 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy= 4.652144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.003517 0.000000 -0.000766 2 6 0 0.001172 0.000000 1.990763 3 6 0 1.414339 0.000000 2.603680 4 6 0 1.645291 -1.268359 3.433748 5 6 0 1.645291 1.268359 3.433748 6 1 0 2.657550 1.284957 3.844939 7 1 0 1.513247 2.167952 2.829884 8 1 0 0.946343 1.321300 4.276408 9 1 0 2.657550 -1.284957 3.844939 10 1 0 0.946343 -1.321300 4.276408 11 1 0 1.513247 -2.167952 2.829884 12 1 0 2.138983 -0.000000 1.787139 13 1 0 -0.569640 0.888118 2.248853 14 1 0 -0.569640 -0.888118 2.248853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991531 0.000000 3 C 2.962020 1.540360 0.000000 4 C 4.012487 2.528650 1.533325 0.000000 5 C 4.012487 2.528650 1.533325 2.536717 0.000000 6 H 4.846076 3.485029 2.176560 2.777259 1.092712 7 H 3.871936 2.773177 2.181964 3.491464 1.091492 8 H 4.574820 2.804168 2.182401 2.811572 1.096087 9 H 4.846076 3.485029 2.176560 1.092712 2.777259 10 H 4.574820 2.804168 2.182401 1.096087 2.811572 11 H 3.871936 2.773177 2.181964 1.091492 3.491464 12 H 2.785107 2.147487 1.091719 2.136303 2.136303 13 H 2.485569 1.086826 2.202460 3.310633 2.540567 14 H 2.485569 1.086826 2.202460 2.540567 3.310633 6 7 8 9 10 6 H 0.000000 7 H 1.766195 0.000000 8 H 1.765139 1.769359 0.000000 9 H 2.569914 3.776552 3.147534 0.000000 10 H 3.147534 3.819514 2.642600 1.765139 0.000000 11 H 3.776552 4.335904 3.819514 1.766195 1.769359 12 H 2.480840 2.485736 3.060178 2.480840 3.060178 13 H 3.622117 2.512766 2.568430 4.205295 3.360166 14 H 4.205295 3.743739 3.360166 3.622117 2.568430 11 12 13 14 11 H 0.000000 12 H 2.485736 0.000000 13 H 3.743739 2.887660 0.000000 14 H 2.512766 2.887660 1.776237 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.175258 -1.529178 -0.000000 2 6 0 -0.711349 0.388842 0.000000 3 6 0 0.485809 1.358131 0.000000 4 6 0 0.485809 2.219729 1.268359 5 6 0 0.485809 2.219729 -1.268359 6 1 0 1.350804 2.887209 -1.284957 7 1 0 0.520463 1.602570 -2.167952 8 1 0 -0.413437 2.844198 -1.321300 9 1 0 1.350804 2.887209 1.284957 10 1 0 -0.413437 2.844198 1.321300 11 1 0 0.520463 1.602570 2.167952 12 1 0 1.402810 0.765713 -0.000000 13 1 0 -1.330454 0.484481 -0.888118 14 1 0 -1.330454 0.484481 0.888118 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8508408 1.3074140 1.1868376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8217037003 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.04D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000029 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04491430 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0013 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 35 0.000102669 -0.000000000 -0.000383059 2 6 -0.000080057 -0.000000000 -0.000221547 3 6 0.000020490 -0.000000000 -0.000463273 4 6 -0.000413789 0.000533285 0.001885010 5 6 -0.000413789 -0.000533285 0.001885010 6 1 -0.000087510 0.000018071 -0.000226216 7 1 -0.000051696 0.000454879 -0.000520010 8 1 0.000570635 -0.000023886 -0.000845272 9 1 -0.000087510 -0.000018071 -0.000226216 10 1 0.000570635 0.000023886 -0.000845272 11 1 -0.000051696 -0.000454879 -0.000520010 12 1 0.000006533 -0.000000000 -0.000045417 13 1 -0.000042458 -0.000695715 0.000263137 14 1 -0.000042458 0.000695715 0.000263137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885010 RMS 0.000550270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014515 RMS 0.000266466 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00348 0.03492 0.04251 Eigenvalues --- 0.04761 0.04774 0.05054 0.05184 0.05446 Eigenvalues --- 0.05516 0.05613 0.14749 0.15705 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16225 0.16883 0.17036 0.22020 0.28609 Eigenvalues --- 0.28944 0.29093 0.33409 0.33699 0.34255 Eigenvalues --- 0.34448 0.34529 0.34622 0.34627 0.35190 Eigenvalues --- 0.35266 Eigenvectors required to have negative eigenvalues: D4 D6 D5 D1 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D2 D7 D9 D8 D20 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-2.48913954D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325121 RMS(Int)= 0.00001076 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 2.03D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76345 0.00038 0.00000 -0.00010 -0.00014 3.76331 R2 2.91086 0.00009 0.00000 -0.00021 -0.00021 2.91064 R3 2.05380 -0.00048 0.00000 -0.00111 0.00030 2.05410 R4 2.05380 -0.00048 0.00000 -0.00111 0.00030 2.05410 R5 2.89756 0.00009 0.00000 0.00092 -0.00011 2.89745 R6 2.89756 0.00009 0.00000 0.00092 -0.00011 2.89745 R7 2.06305 0.00004 0.00000 0.00002 0.00002 2.06307 R8 2.06493 -0.00017 0.00000 -0.00060 0.00006 2.06499 R9 2.07131 -0.00101 0.00000 -0.00342 0.00089 2.07219 R10 2.06262 0.00067 0.00000 0.00221 -0.00051 2.06211 R11 2.06493 -0.00017 0.00000 -0.00060 0.00006 2.06499 R12 2.06262 0.00067 0.00000 0.00221 -0.00051 2.06211 R13 2.07131 -0.00101 0.00000 -0.00342 0.00089 2.07219 A1 1.97885 -0.00019 0.00000 -0.00001 -0.00000 1.97885 A2 1.81119 0.00019 0.00000 0.00306 -0.00078 1.81041 A3 1.81119 0.00019 0.00000 0.00306 -0.00078 1.81041 A4 1.96855 0.00012 0.00000 0.00035 -0.00009 1.96846 A5 1.96855 0.00012 0.00000 0.00035 -0.00009 1.96846 A6 1.91296 -0.00043 0.00000 -0.00663 0.00171 1.91466 A7 1.93220 0.00007 0.00000 0.00006 0.00005 1.93226 A8 1.93220 0.00007 0.00000 0.00006 0.00005 1.93226 A9 1.88741 -0.00005 0.00000 0.00022 0.00022 1.88762 A10 1.94819 -0.00018 0.00000 -0.00125 0.00001 1.94820 A11 1.88065 0.00004 0.00000 0.00049 -0.00017 1.88048 A12 1.88065 0.00004 0.00000 0.00049 -0.00017 1.88048 A13 1.93458 -0.00004 0.00000 -0.00075 0.00010 1.93467 A14 1.93916 0.00005 0.00000 0.00093 -0.00024 1.93892 A15 1.94340 -0.00026 0.00000 -0.00249 0.00061 1.94401 A16 1.87622 0.00011 0.00000 0.00285 -0.00043 1.87579 A17 1.88361 0.00006 0.00000 -0.00108 0.00028 1.88389 A18 1.88428 0.00009 0.00000 0.00070 -0.00036 1.88392 A19 1.93458 -0.00004 0.00000 -0.00075 0.00010 1.93467 A20 1.94340 -0.00026 0.00000 -0.00249 0.00061 1.94401 A21 1.93916 0.00005 0.00000 0.00093 -0.00024 1.93892 A22 1.88361 0.00006 0.00000 -0.00108 0.00028 1.88389 A23 1.87622 0.00011 0.00000 0.00285 -0.00043 1.87579 A24 1.88428 0.00009 0.00000 0.00070 -0.00036 1.88392 D1 -2.05655 -0.00006 0.00000 0.00506 0.00005 -2.05651 D2 2.05655 0.00006 0.00000 0.00657 -0.00005 2.05651 D3 -0.00000 0.00000 0.00000 0.00582 0.00000 0.00000 D4 2.17447 -0.00026 0.00000 0.00086 0.00113 2.17560 D5 0.00439 -0.00013 0.00000 0.00237 0.00104 0.00543 D6 -2.05216 -0.00019 0.00000 0.00162 0.00108 -2.05108 D7 -0.00439 0.00013 0.00000 0.00926 -0.00104 -0.00543 D8 -2.17447 0.00026 0.00000 0.01077 -0.00113 -2.17560 D9 2.05216 0.00019 0.00000 0.01002 -0.00108 2.05108 D10 3.11188 -0.00010 0.00000 -0.00155 0.00079 3.11267 D11 -1.08631 0.00005 0.00000 0.00215 0.00016 -1.08615 D12 1.01476 0.00003 0.00000 0.00199 -0.00004 1.01472 D13 -1.01038 -0.00008 0.00000 -0.00231 0.00091 -1.00947 D14 1.07462 0.00007 0.00000 0.00138 0.00028 1.07489 D15 -3.10750 0.00005 0.00000 0.00122 0.00007 -3.10742 D16 1.05120 -0.00010 0.00000 -0.00214 0.00060 1.05180 D17 3.13620 0.00005 0.00000 0.00156 -0.00003 3.13617 D18 -1.04591 0.00003 0.00000 0.00140 -0.00023 -1.04615 D19 -3.11188 0.00010 0.00000 0.00155 -0.00079 -3.11267 D20 -1.01476 -0.00003 0.00000 -0.00199 0.00004 -1.01472 D21 1.08631 -0.00005 0.00000 -0.00215 -0.00016 1.08615 D22 1.01038 0.00008 0.00000 0.00231 -0.00091 1.00947 D23 3.10750 -0.00005 0.00000 -0.00122 -0.00007 3.10742 D24 -1.07462 -0.00007 0.00000 -0.00138 -0.00028 -1.07489 D25 -1.05120 0.00010 0.00000 0.00214 -0.00060 -1.05180 D26 1.04591 -0.00003 0.00000 -0.00140 0.00023 1.04615 D27 -3.13620 -0.00005 0.00000 -0.00156 0.00003 -3.13617 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.003017 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy= 6.879866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.004827 0.000000 -0.001268 2 6 0 0.001681 0.000000 1.990186 3 6 0 1.414500 0.000000 2.603620 4 6 0 1.645214 -1.268315 3.433714 5 6 0 1.645214 1.268315 3.433714 6 1 0 2.657066 1.284569 3.845999 7 1 0 1.513580 2.168061 2.830475 8 1 0 0.945444 1.321195 4.276306 9 1 0 2.657066 -1.284569 3.845999 10 1 0 0.945444 -1.321195 4.276306 11 1 0 1.513580 -2.168061 2.830475 12 1 0 2.139653 -0.000000 1.787516 13 1 0 -0.568860 0.888781 2.247257 14 1 0 -0.568860 -0.888781 2.247257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991457 0.000000 3 C 2.961861 1.540246 0.000000 4 C 4.012305 2.528556 1.533267 0.000000 5 C 4.012305 2.528556 1.533267 2.536630 0.000000 6 H 4.846231 3.485001 2.176602 2.776876 1.092744 7 H 3.872414 2.773520 2.182148 3.491404 1.091223 8 H 4.574708 2.804030 2.182532 2.811618 1.096556 9 H 4.846231 3.485001 2.176602 1.092744 2.776876 10 H 4.574708 2.804030 2.182532 1.096556 2.811618 11 H 3.872414 2.773520 2.182148 1.091223 3.491404 12 H 2.785181 2.147557 1.091729 2.136132 2.136132 13 H 2.484937 1.086984 2.202418 3.311022 2.540443 14 H 2.484937 1.086984 2.202418 2.540443 3.311022 6 7 8 9 10 6 H 0.000000 7 H 1.766185 0.000000 8 H 1.765263 1.769290 0.000000 9 H 2.569138 3.776176 3.147192 0.000000 10 H 3.147192 3.819438 2.642389 1.765263 0.000000 11 H 3.776176 4.336122 3.819438 1.766185 1.769290 12 H 2.480965 2.486005 3.060354 2.480965 3.060354 13 H 3.622047 2.512619 2.568490 4.205476 3.360677 14 H 4.205476 3.744461 3.360677 3.622047 2.568490 11 12 13 14 11 H 0.000000 12 H 2.486005 0.000000 13 H 3.744461 2.887445 0.000000 14 H 2.512619 2.887445 1.777563 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.175062 -1.529150 0.000000 2 6 0 -0.711378 0.388730 0.000000 3 6 0 0.485574 1.358094 -0.000000 4 6 0 0.485574 2.219653 1.268315 5 6 0 0.485574 2.219653 -1.268315 6 1 0 1.350067 2.887842 -1.284569 7 1 0 0.520286 1.603196 -2.168061 8 1 0 -0.414274 2.844083 -1.321195 9 1 0 1.350067 2.887842 1.284569 10 1 0 -0.414274 2.844083 1.321195 11 1 0 0.520286 1.603196 2.168061 12 1 0 1.402785 0.765982 -0.000000 13 1 0 -1.329921 0.483629 -0.888781 14 1 0 -1.329921 0.483629 0.888781 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8514079 1.3075063 1.1869072 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8308433936 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.04D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000078 Ang= -0.01 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04490742 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0013 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 35 0.000131325 -0.000000000 -0.000484397 2 6 -0.000119165 -0.000000000 -0.000299423 3 6 0.000108535 -0.000000000 -0.000503354 4 6 -0.000590908 0.000647553 0.002310641 5 6 -0.000590908 -0.000647553 0.002310641 6 1 -0.000095086 0.000026544 -0.000263769 7 1 -0.000052705 0.000562670 -0.000651275 8 1 0.000740771 -0.000040464 -0.001051030 9 1 -0.000095086 -0.000026544 -0.000263769 10 1 0.000740771 0.000040464 -0.001051030 11 1 -0.000052705 -0.000562670 -0.000651275 12 1 -0.000012006 -0.000000000 -0.000068051 13 1 -0.000056418 -0.000883167 0.000333045 14 1 -0.000056418 0.000883167 0.000333045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310641 RMS 0.000682864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281930 RMS 0.000334394 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00321 0.03504 0.04529 Eigenvalues --- 0.04741 0.04774 0.05035 0.05184 0.05446 Eigenvalues --- 0.05516 0.05600 0.14590 0.15766 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.16118 0.16883 0.17067 0.22042 0.28557 Eigenvalues --- 0.28987 0.29093 0.33368 0.33693 0.34255 Eigenvalues --- 0.34448 0.34521 0.34623 0.34627 0.35190 Eigenvalues --- 0.35239 Eigenvectors required to have negative eigenvalues: D7 D9 D8 D1 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D2 D4 D6 D5 D16 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-3.78811191D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383604 RMS(Int)= 0.00001506 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 2.40D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76331 0.00049 0.00000 0.00073 0.00068 3.76398 R2 2.91064 0.00014 0.00000 0.00055 0.00055 2.91119 R3 2.05410 -0.00061 0.00000 -0.00143 0.00024 2.05434 R4 2.05410 -0.00061 0.00000 -0.00143 0.00024 2.05434 R5 2.89745 0.00011 0.00000 0.00068 -0.00054 2.89691 R6 2.89745 0.00011 0.00000 0.00068 -0.00054 2.89691 R7 2.06307 0.00004 0.00000 -0.00002 -0.00003 2.06304 R8 2.06499 -0.00019 0.00000 -0.00057 0.00021 2.06519 R9 2.07219 -0.00128 0.00000 -0.00423 0.00086 2.07305 R10 2.06211 0.00083 0.00000 0.00265 -0.00056 2.06155 R11 2.06499 -0.00019 0.00000 -0.00057 0.00021 2.06519 R12 2.06211 0.00083 0.00000 0.00265 -0.00056 2.06155 R13 2.07219 -0.00128 0.00000 -0.00423 0.00086 2.07305 A1 1.97885 -0.00024 0.00000 0.00004 0.00004 1.97889 A2 1.81041 0.00024 0.00000 0.00372 -0.00083 1.80958 A3 1.81041 0.00024 0.00000 0.00372 -0.00083 1.80958 A4 1.96846 0.00015 0.00000 0.00036 -0.00015 1.96831 A5 1.96846 0.00015 0.00000 0.00036 -0.00015 1.96831 A6 1.91466 -0.00055 0.00000 -0.00797 0.00189 1.91655 A7 1.93226 0.00008 0.00000 0.00002 0.00001 1.93227 A8 1.93226 0.00008 0.00000 0.00002 0.00001 1.93227 A9 1.88762 -0.00007 0.00000 -0.00013 -0.00013 1.88749 A10 1.94820 -0.00020 0.00000 -0.00105 0.00043 1.94864 A11 1.88048 0.00006 0.00000 0.00060 -0.00017 1.88031 A12 1.88048 0.00006 0.00000 0.00060 -0.00017 1.88031 A13 1.93467 -0.00004 0.00000 -0.00047 0.00053 1.93520 A14 1.93892 0.00007 0.00000 0.00111 -0.00027 1.93865 A15 1.94401 -0.00033 0.00000 -0.00316 0.00052 1.94453 A16 1.87579 0.00013 0.00000 0.00297 -0.00092 1.87487 A17 1.88389 0.00007 0.00000 -0.00128 0.00034 1.88423 A18 1.88392 0.00013 0.00000 0.00102 -0.00024 1.88368 A19 1.93467 -0.00004 0.00000 -0.00047 0.00053 1.93520 A20 1.94401 -0.00033 0.00000 -0.00316 0.00052 1.94453 A21 1.93892 0.00007 0.00000 0.00111 -0.00027 1.93865 A22 1.88389 0.00007 0.00000 -0.00128 0.00034 1.88423 A23 1.87579 0.00013 0.00000 0.00297 -0.00092 1.87487 A24 1.88392 0.00013 0.00000 0.00102 -0.00024 1.88368 D1 -2.05651 -0.00007 0.00000 0.00622 0.00028 -2.05622 D2 2.05651 0.00007 0.00000 0.00755 -0.00028 2.05622 D3 0.00000 -0.00000 0.00000 0.00688 0.00000 0.00000 D4 2.17560 -0.00032 0.00000 0.00113 0.00144 2.17704 D5 0.00543 -0.00017 0.00000 0.00245 0.00087 0.00630 D6 -2.05108 -0.00025 0.00000 0.00179 0.00115 -2.04993 D7 -0.00543 0.00017 0.00000 0.01131 -0.00087 -0.00630 D8 -2.17560 0.00032 0.00000 0.01264 -0.00144 -2.17704 D9 2.05108 0.00025 0.00000 0.01198 -0.00115 2.04993 D10 3.11267 -0.00012 0.00000 -0.00288 -0.00012 3.11255 D11 -1.08615 0.00006 0.00000 0.00126 -0.00110 -1.08725 D12 1.01472 0.00004 0.00000 0.00116 -0.00124 1.01348 D13 -1.00947 -0.00010 0.00000 -0.00360 0.00021 -1.00926 D14 1.07489 0.00007 0.00000 0.00054 -0.00077 1.07412 D15 -3.10742 0.00006 0.00000 0.00044 -0.00091 -3.10834 D16 1.05180 -0.00011 0.00000 -0.00310 0.00014 1.05195 D17 3.13617 0.00006 0.00000 0.00104 -0.00084 3.13533 D18 -1.04615 0.00004 0.00000 0.00095 -0.00098 -1.04713 D19 -3.11267 0.00012 0.00000 0.00288 0.00012 -3.11255 D20 -1.01472 -0.00004 0.00000 -0.00116 0.00124 -1.01348 D21 1.08615 -0.00006 0.00000 -0.00126 0.00110 1.08725 D22 1.00947 0.00010 0.00000 0.00360 -0.00021 1.00926 D23 3.10742 -0.00006 0.00000 -0.00044 0.00091 3.10834 D24 -1.07489 -0.00007 0.00000 -0.00054 0.00077 -1.07412 D25 -1.05180 0.00011 0.00000 0.00310 -0.00014 -1.05195 D26 1.04615 -0.00004 0.00000 -0.00095 0.00098 1.04713 D27 -3.13617 -0.00006 0.00000 -0.00104 0.00084 -3.13533 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.003945 0.001800 NO RMS Displacement 0.001175 0.001200 YES Predicted change in Energy= 9.027610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.006806 0.000000 -0.002462 2 6 0 0.002254 0.000000 1.989348 3 6 0 1.414879 0.000000 2.603953 4 6 0 1.645086 -1.268265 3.433736 5 6 0 1.645086 1.268265 3.433736 6 1 0 2.656662 1.285066 3.846964 7 1 0 1.512938 2.167967 2.831084 8 1 0 0.945018 1.320653 4.276705 9 1 0 2.656662 -1.285066 3.846964 10 1 0 0.945018 -1.320653 4.276705 11 1 0 1.512938 -2.167967 2.831084 12 1 0 2.140526 -0.000000 1.788306 13 1 0 -0.568006 0.889476 2.245169 14 1 0 -0.568006 -0.889476 2.245169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991815 0.000000 3 C 2.962443 1.540535 0.000000 4 C 4.012470 2.528567 1.532981 0.000000 5 C 4.012470 2.528567 1.532981 2.536529 0.000000 6 H 4.846774 3.485401 2.176809 2.777327 1.092853 7 H 3.872661 2.773224 2.182037 3.491181 1.090925 8 H 4.575548 2.804449 2.182429 2.811261 1.097013 9 H 4.846774 3.485401 2.176809 1.092853 2.777327 10 H 4.575548 2.804449 2.182429 1.097013 2.811261 11 H 3.872661 2.773224 2.182037 1.090925 3.491181 12 H 2.785608 2.147702 1.091716 2.135743 2.135743 13 H 2.484637 1.087110 2.202663 3.311542 2.540462 14 H 2.484637 1.087110 2.202663 2.540462 3.311542 6 7 8 9 10 6 H 0.000000 7 H 1.766248 0.000000 8 H 1.765126 1.769263 0.000000 9 H 2.570133 3.776713 3.147091 0.000000 10 H 3.147091 3.818747 2.641307 1.765126 0.000000 11 H 3.776713 4.335935 3.818747 1.766248 1.769263 12 H 2.481102 2.486229 3.060310 2.481102 3.060310 13 H 3.622254 2.511606 2.569493 4.206289 3.361704 14 H 4.206289 3.744540 3.361704 3.622254 2.569493 11 12 13 14 11 H 0.000000 12 H 2.486229 0.000000 13 H 3.744540 2.887220 0.000000 14 H 2.511606 2.887220 1.778952 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.174764 -1.529353 -0.000000 2 6 0 -0.711627 0.388746 -0.000000 3 6 0 0.485281 1.358623 0.000000 4 6 0 0.485281 2.219748 1.268265 5 6 0 0.485281 2.219748 -1.268265 6 1 0 1.349570 2.888364 -1.285066 7 1 0 0.519051 1.603703 -2.167967 8 1 0 -0.414661 2.844885 -1.320653 9 1 0 1.349570 2.888364 1.285066 10 1 0 -0.414661 2.844885 1.320653 11 1 0 0.519051 1.603703 2.167967 12 1 0 1.402566 0.766652 0.000000 13 1 0 -1.329521 0.482808 -0.889476 14 1 0 -1.329521 0.482808 0.889476 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8516104 1.3072658 1.1867124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8086823263 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.04D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000103 Ang= -0.01 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04489841 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0013 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 35 0.000170220 -0.000000000 -0.000453798 2 6 0.000007067 -0.000000000 -0.000384860 3 6 0.000066087 -0.000000000 -0.000762393 4 6 -0.000732913 0.000706267 0.002849134 5 6 -0.000732913 -0.000706267 0.002849134 6 1 -0.000126654 0.000010246 -0.000355038 7 1 -0.000047400 0.000692836 -0.000776846 8 1 0.000875369 -0.000039027 -0.001262384 9 1 -0.000126654 -0.000010246 -0.000355038 10 1 0.000875369 0.000039027 -0.001262384 11 1 -0.000047400 -0.000692836 -0.000776846 12 1 -0.000013981 -0.000000000 -0.000107768 13 1 -0.000083099 -0.001059191 0.000399543 14 1 -0.000083099 0.001059191 0.000399543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849134 RMS 0.000831567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530176 RMS 0.000400217 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00357 0.03513 0.04338 Eigenvalues --- 0.04774 0.04930 0.05184 0.05218 0.05446 Eigenvalues --- 0.05503 0.05516 0.14568 0.15616 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16132 0.16883 0.16952 0.22134 0.28516 Eigenvalues --- 0.28845 0.29093 0.33362 0.33675 0.34255 Eigenvalues --- 0.34448 0.34529 0.34627 0.34630 0.35190 Eigenvalues --- 0.35282 Eigenvectors required to have negative eigenvalues: D4 D6 D1 D5 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D7 D2 D9 D8 D10 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-5.70070091D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478229 RMS(Int)= 0.00002409 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 ClnCor: largest displacement from symmetrization is 3.04D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76398 0.00045 0.00000 0.00064 0.00056 3.76455 R2 2.91119 0.00000 0.00000 -0.00033 -0.00033 2.91086 R3 2.05434 -0.00073 0.00000 -0.00159 0.00052 2.05486 R4 2.05434 -0.00073 0.00000 -0.00159 0.00052 2.05486 R5 2.89691 0.00021 0.00000 0.00161 0.00006 2.89698 R6 2.89691 0.00021 0.00000 0.00161 0.00006 2.89698 R7 2.06304 0.00007 0.00000 -0.00008 -0.00008 2.06296 R8 2.06519 -0.00025 0.00000 -0.00086 0.00012 2.06532 R9 2.07305 -0.00153 0.00000 -0.00514 0.00132 2.07437 R10 2.06155 0.00101 0.00000 0.00322 -0.00083 2.06071 R11 2.06519 -0.00025 0.00000 -0.00086 0.00012 2.06532 R12 2.06155 0.00101 0.00000 0.00322 -0.00083 2.06071 R13 2.07305 -0.00153 0.00000 -0.00514 0.00132 2.07437 A1 1.97889 -0.00033 0.00000 0.00042 0.00042 1.97931 A2 1.80958 0.00029 0.00000 0.00460 -0.00116 1.80842 A3 1.80958 0.00029 0.00000 0.00460 -0.00116 1.80842 A4 1.96831 0.00020 0.00000 0.00040 -0.00026 1.96805 A5 1.96831 0.00020 0.00000 0.00040 -0.00026 1.96805 A6 1.91655 -0.00067 0.00000 -0.01013 0.00235 1.91890 A7 1.93227 0.00008 0.00000 0.00059 0.00058 1.93284 A8 1.93227 0.00008 0.00000 0.00059 0.00058 1.93284 A9 1.88749 -0.00008 0.00000 0.00041 0.00041 1.88790 A10 1.94864 -0.00023 0.00000 -0.00220 -0.00032 1.94832 A11 1.88031 0.00007 0.00000 0.00034 -0.00064 1.87966 A12 1.88031 0.00007 0.00000 0.00034 -0.00064 1.87966 A13 1.93520 -0.00011 0.00000 -0.00103 0.00024 1.93544 A14 1.93865 0.00009 0.00000 0.00099 -0.00076 1.93790 A15 1.94453 -0.00037 0.00000 -0.00374 0.00092 1.94545 A16 1.87487 0.00018 0.00000 0.00427 -0.00064 1.87423 A17 1.88423 0.00009 0.00000 -0.00133 0.00071 1.88494 A18 1.88368 0.00014 0.00000 0.00110 -0.00050 1.88318 A19 1.93520 -0.00011 0.00000 -0.00103 0.00024 1.93544 A20 1.94453 -0.00037 0.00000 -0.00374 0.00092 1.94545 A21 1.93865 0.00009 0.00000 0.00099 -0.00076 1.93790 A22 1.88423 0.00009 0.00000 -0.00133 0.00071 1.88494 A23 1.87487 0.00018 0.00000 0.00427 -0.00064 1.87423 A24 1.88368 0.00014 0.00000 0.00110 -0.00050 1.88318 D1 -2.05622 -0.00009 0.00000 0.00772 0.00021 -2.05602 D2 2.05622 0.00009 0.00000 0.00970 -0.00021 2.05602 D3 0.00000 -0.00000 0.00000 0.00871 0.00000 0.00000 D4 2.17704 -0.00038 0.00000 0.00119 0.00159 2.17862 D5 0.00630 -0.00020 0.00000 0.00318 0.00117 0.00747 D6 -2.04993 -0.00029 0.00000 0.00218 0.00138 -2.04855 D7 -0.00630 0.00020 0.00000 0.01424 -0.00117 -0.00747 D8 -2.17704 0.00038 0.00000 0.01623 -0.00159 -2.17862 D9 2.04993 0.00029 0.00000 0.01524 -0.00138 2.04855 D10 3.11255 -0.00014 0.00000 -0.00323 0.00027 3.11283 D11 -1.08725 0.00007 0.00000 0.00211 -0.00087 -1.08812 D12 1.01348 0.00007 0.00000 0.00166 -0.00140 1.01208 D13 -1.00926 -0.00014 0.00000 -0.00362 0.00121 -1.00805 D14 1.07412 0.00008 0.00000 0.00172 0.00007 1.07419 D15 -3.10834 0.00007 0.00000 0.00126 -0.00046 -3.10880 D16 1.05195 -0.00014 0.00000 -0.00426 -0.00016 1.05179 D17 3.13533 0.00008 0.00000 0.00108 -0.00130 3.13403 D18 -1.04713 0.00007 0.00000 0.00063 -0.00183 -1.04896 D19 -3.11255 0.00014 0.00000 0.00323 -0.00027 -3.11283 D20 -1.01348 -0.00007 0.00000 -0.00166 0.00140 -1.01208 D21 1.08725 -0.00007 0.00000 -0.00211 0.00087 1.08812 D22 1.00926 0.00014 0.00000 0.00362 -0.00121 1.00805 D23 3.10834 -0.00007 0.00000 -0.00126 0.00046 3.10880 D24 -1.07412 -0.00008 0.00000 -0.00172 -0.00007 -1.07419 D25 -1.05195 0.00014 0.00000 0.00426 0.00016 -1.05179 D26 1.04713 -0.00007 0.00000 -0.00063 0.00183 1.04896 D27 -3.13533 -0.00008 0.00000 -0.00108 0.00130 -3.13403 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.005454 0.001800 NO RMS Displacement 0.001545 0.001200 NO Predicted change in Energy= 1.569506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.008649 -0.000000 -0.004159 2 6 0 0.002950 0.000000 1.987946 3 6 0 1.414798 0.000000 2.603893 4 6 0 1.645101 -1.268155 3.433880 5 6 0 1.645101 1.268155 3.433880 6 1 0 2.656303 1.284493 3.848215 7 1 0 1.512773 2.168165 2.832527 8 1 0 0.944243 1.319792 4.277145 9 1 0 2.656303 -1.284493 3.848215 10 1 0 0.944243 -1.319792 4.277145 11 1 0 1.512773 -2.168165 2.832527 12 1 0 2.141564 -0.000000 1.789300 13 1 0 -0.567002 0.890432 2.242283 14 1 0 -0.567002 -0.890432 2.242283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.992113 0.000000 3 C 2.962970 1.540359 0.000000 4 C 4.013266 2.528952 1.533015 0.000000 5 C 4.013266 2.528952 1.533015 2.536311 0.000000 6 H 4.847761 3.485800 2.177061 2.776728 1.092918 7 H 3.874290 2.773774 2.182387 3.491050 1.090483 8 H 4.576762 2.805052 2.182441 2.810653 1.097709 9 H 4.847761 3.485800 2.177061 1.092918 2.776728 10 H 4.576762 2.805052 2.182441 1.097709 2.810653 11 H 3.874290 2.773774 2.182387 1.090483 3.491050 12 H 2.786722 2.147819 1.091673 2.135261 2.135261 13 H 2.484099 1.087383 2.202536 3.312522 2.540861 14 H 2.484099 1.087383 2.202536 2.540861 3.312522 6 7 8 9 10 6 H 0.000000 7 H 1.766397 0.000000 8 H 1.765326 1.769148 0.000000 9 H 2.568986 3.776259 3.146019 0.000000 10 H 3.146019 3.817852 2.639585 1.765326 0.000000 11 H 3.776259 4.336330 3.817852 1.766397 1.769148 12 H 2.480728 2.486894 3.060197 2.480728 3.060197 13 H 3.622705 2.511265 2.570773 4.207019 3.362977 14 H 4.207019 3.745514 3.362977 3.622705 2.570773 11 12 13 14 11 H 0.000000 12 H 2.486894 0.000000 13 H 3.745514 2.886934 0.000000 14 H 2.511265 2.886934 1.780865 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.173699 -1.529854 -0.000000 2 6 0 -0.711828 0.388201 0.000000 3 6 0 0.483929 1.359215 0.000000 4 6 0 0.483929 2.220562 1.268155 5 6 0 0.483929 2.220562 -1.268155 6 1 0 1.347533 2.890182 -1.284493 7 1 0 0.517206 1.605722 -2.168165 8 1 0 -0.416880 2.845734 -1.319792 9 1 0 1.347533 2.890182 1.284493 10 1 0 -0.416880 2.845734 1.319792 11 1 0 0.517206 1.605722 2.168165 12 1 0 1.402037 0.768598 0.000000 13 1 0 -1.329033 0.480887 -0.890432 14 1 0 -1.329033 0.480887 0.890432 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8532543 1.3066829 1.1862331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7701717986 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.04D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000382 Ang= -0.04 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04488289 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0013 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 35 0.000240916 -0.000000000 -0.000461236 2 6 -0.000077093 -0.000000000 -0.000455799 3 6 0.000375214 -0.000000000 -0.000827858 4 6 -0.001101056 0.000950841 0.003472809 5 6 -0.001101056 -0.000950841 0.003472809 6 1 -0.000155048 0.000019214 -0.000434451 7 1 -0.000032076 0.000878088 -0.000979038 8 1 0.001130206 -0.000031866 -0.001554585 9 1 -0.000155048 -0.000019214 -0.000434451 10 1 0.001130206 0.000031866 -0.001554585 11 1 -0.000032076 -0.000878088 -0.000979038 12 1 -0.000039825 -0.000000000 -0.000210402 13 1 -0.000091632 -0.001345992 0.000472913 14 1 -0.000091632 0.001345992 0.000472913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472809 RMS 0.001035964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916986 RMS 0.000500910 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00338 0.03524 0.04578 Eigenvalues --- 0.04620 0.04774 0.04953 0.05184 0.05446 Eigenvalues --- 0.05516 0.05545 0.14585 0.15720 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16093 0.16883 0.16942 0.22037 0.28529 Eigenvalues --- 0.28829 0.29093 0.33370 0.33595 0.34255 Eigenvalues --- 0.34448 0.34505 0.34627 0.34634 0.35190 Eigenvalues --- 0.35229 Eigenvectors required to have negative eigenvalues: D5 D2 D6 D8 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D4 D9 D1 D7 D13 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-8.69137348D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00614470 RMS(Int)= 0.00003707 Iteration 2 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 ClnCor: largest displacement from symmetrization is 3.74D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76455 0.00046 0.00000 0.00010 -0.00002 3.76453 R2 2.91086 0.00001 0.00000 0.00125 0.00125 2.91210 R3 2.05486 -0.00094 0.00000 -0.00220 0.00040 2.05526 R4 2.05486 -0.00094 0.00000 -0.00220 0.00040 2.05526 R5 2.89698 0.00018 0.00000 0.00091 -0.00100 2.89598 R6 2.89698 0.00018 0.00000 0.00091 -0.00100 2.89598 R7 2.06296 0.00013 0.00000 -0.00005 -0.00005 2.06291 R8 2.06532 -0.00031 0.00000 -0.00080 0.00043 2.06574 R9 2.07437 -0.00192 0.00000 -0.00647 0.00147 2.07584 R10 2.06071 0.00127 0.00000 0.00409 -0.00090 2.05981 R11 2.06532 -0.00031 0.00000 -0.00080 0.00043 2.06574 R12 2.06071 0.00127 0.00000 0.00409 -0.00090 2.05981 R13 2.07437 -0.00192 0.00000 -0.00647 0.00147 2.07584 A1 1.97931 -0.00050 0.00000 -0.00029 -0.00028 1.97904 A2 1.80842 0.00038 0.00000 0.00590 -0.00119 1.80723 A3 1.80842 0.00038 0.00000 0.00590 -0.00119 1.80723 A4 1.96805 0.00028 0.00000 0.00051 -0.00030 1.96775 A5 1.96805 0.00028 0.00000 0.00051 -0.00030 1.96775 A6 1.91890 -0.00085 0.00000 -0.01211 0.00323 1.92213 A7 1.93284 0.00005 0.00000 -0.00040 -0.00042 1.93242 A8 1.93284 0.00005 0.00000 -0.00040 -0.00042 1.93242 A9 1.88790 -0.00009 0.00000 -0.00061 -0.00061 1.88729 A10 1.94832 -0.00019 0.00000 -0.00080 0.00152 1.94983 A11 1.87966 0.00009 0.00000 0.00115 -0.00006 1.87961 A12 1.87966 0.00009 0.00000 0.00115 -0.00006 1.87961 A13 1.93544 -0.00014 0.00000 -0.00075 0.00080 1.93623 A14 1.93790 0.00017 0.00000 0.00209 -0.00006 1.93783 A15 1.94545 -0.00046 0.00000 -0.00461 0.00112 1.94656 A16 1.87423 0.00019 0.00000 0.00448 -0.00157 1.87266 A17 1.88494 0.00010 0.00000 -0.00253 -0.00004 1.88490 A18 1.88318 0.00017 0.00000 0.00159 -0.00038 1.88280 A19 1.93544 -0.00014 0.00000 -0.00075 0.00080 1.93623 A20 1.94545 -0.00046 0.00000 -0.00461 0.00112 1.94656 A21 1.93790 0.00017 0.00000 0.00209 -0.00006 1.93783 A22 1.88494 0.00010 0.00000 -0.00253 -0.00004 1.88490 A23 1.87423 0.00019 0.00000 0.00448 -0.00157 1.87266 A24 1.88318 0.00017 0.00000 0.00159 -0.00038 1.88280 D1 -2.05602 -0.00009 0.00000 0.00992 0.00068 -2.05534 D2 2.05602 0.00009 0.00000 0.01153 -0.00068 2.05534 D3 -0.00000 0.00000 0.00000 0.01072 0.00000 0.00000 D4 2.17862 -0.00044 0.00000 0.00213 0.00262 2.18124 D5 0.00747 -0.00026 0.00000 0.00374 0.00127 0.00874 D6 -2.04855 -0.00035 0.00000 0.00294 0.00195 -2.04660 D7 -0.00747 0.00026 0.00000 0.01771 -0.00127 -0.00874 D8 -2.17862 0.00044 0.00000 0.01931 -0.00262 -2.18124 D9 2.04855 0.00035 0.00000 0.01851 -0.00195 2.04660 D10 3.11283 -0.00017 0.00000 -0.00308 0.00123 3.11406 D11 -1.08812 0.00009 0.00000 0.00342 -0.00025 -1.08837 D12 1.01208 0.00011 0.00000 0.00374 -0.00002 1.01206 D13 -1.00805 -0.00021 0.00000 -0.00448 0.00148 -1.00657 D14 1.07419 0.00005 0.00000 0.00202 -0.00001 1.07419 D15 -3.10880 0.00007 0.00000 0.00234 0.00023 -3.10857 D16 1.05179 -0.00015 0.00000 -0.00281 0.00224 1.05403 D17 3.13403 0.00011 0.00000 0.00369 0.00075 3.13478 D18 -1.04896 0.00013 0.00000 0.00401 0.00099 -1.04797 D19 -3.11283 0.00017 0.00000 0.00308 -0.00123 -3.11406 D20 -1.01208 -0.00011 0.00000 -0.00374 0.00002 -1.01206 D21 1.08812 -0.00009 0.00000 -0.00342 0.00025 1.08837 D22 1.00805 0.00021 0.00000 0.00448 -0.00148 1.00657 D23 3.10880 -0.00007 0.00000 -0.00234 -0.00023 3.10857 D24 -1.07419 -0.00005 0.00000 -0.00202 0.00001 -1.07419 D25 -1.05179 0.00015 0.00000 0.00281 -0.00224 -1.05403 D26 1.04896 -0.00013 0.00000 -0.00401 -0.00099 1.04797 D27 -3.13403 -0.00011 0.00000 -0.00369 -0.00075 -3.13478 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.005628 0.001800 NO RMS Displacement 0.001736 0.001200 NO Predicted change in Energy= 2.459588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.011627 -0.000000 -0.004905 2 6 0 0.003660 0.000000 1.987182 3 6 0 1.415582 0.000000 2.604610 4 6 0 1.644840 -1.268372 3.433581 5 6 0 1.644840 1.268372 3.433581 6 1 0 2.655228 1.285271 3.850464 7 1 0 1.513378 2.168206 2.832641 8 1 0 0.942730 1.320457 4.276792 9 1 0 2.655228 -1.285271 3.850464 10 1 0 0.942730 -1.320457 4.276792 11 1 0 1.513378 -2.168206 2.832641 12 1 0 2.142537 -0.000000 1.790221 13 1 0 -0.565675 0.891615 2.239663 14 1 0 -0.565675 -0.891615 2.239663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.992103 0.000000 3 C 2.963218 1.541019 0.000000 4 C 4.012398 2.528697 1.532488 0.000000 5 C 4.012398 2.528697 1.532488 2.536743 0.000000 6 H 4.848136 3.486338 2.177337 2.777727 1.093143 7 H 3.874021 2.774016 2.182356 3.491199 1.090006 8 H 4.576405 2.804955 2.182519 2.811760 1.098487 9 H 4.848136 3.486338 2.177337 1.093143 2.777727 10 H 4.576405 2.804955 2.182519 1.098487 2.811760 11 H 3.874021 2.774016 2.182356 1.090006 3.491199 12 H 2.786262 2.147926 1.091646 2.134737 2.134737 13 H 2.483211 1.087597 2.203076 3.313210 2.540426 14 H 2.483211 1.087597 2.203076 2.540426 3.313210 6 7 8 9 10 6 H 0.000000 7 H 1.766171 0.000000 8 H 1.765119 1.769149 0.000000 9 H 2.570542 3.777074 3.147098 0.000000 10 H 3.147098 3.818636 2.640915 1.765119 0.000000 11 H 3.777074 4.336411 3.818636 1.766171 1.769149 12 H 2.481809 2.486684 3.060421 2.481809 3.060421 13 H 3.622688 2.510731 2.570815 4.208056 3.364290 14 H 4.208056 3.746543 3.364290 3.622688 2.570815 11 12 13 14 11 H 0.000000 12 H 2.486684 0.000000 13 H 3.746543 2.886414 0.000000 14 H 2.510731 2.886414 1.783229 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.173611 -1.529631 -0.000000 2 6 0 -0.712282 0.388261 0.000000 3 6 0 0.483982 1.359700 0.000000 4 6 0 0.483982 2.219788 1.268372 5 6 0 0.483982 2.219788 -1.268372 6 1 0 1.346695 2.890909 -1.285271 7 1 0 0.517458 1.605548 -2.168206 8 1 0 -0.417484 2.845344 -1.320457 9 1 0 1.346695 2.890909 1.285271 10 1 0 -0.417484 2.845344 1.320457 11 1 0 0.517458 1.605548 2.168206 12 1 0 1.401712 0.768545 0.000000 13 1 0 -1.328319 0.479850 -0.891615 14 1 0 -1.328319 0.479850 0.891615 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8506216 1.3070814 1.1864993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7824910196 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000026 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04485878 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0013 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 35 0.000278153 -0.000000000 -0.000583991 2 6 0.000189111 -0.000000000 -0.000522018 3 6 0.000090422 -0.000000000 -0.001330339 4 6 -0.001200260 0.001040338 0.004439847 5 6 -0.001200260 -0.001040338 0.004439847 6 1 -0.000222383 -0.000023449 -0.000572717 7 1 -0.000072729 0.001060838 -0.001210244 8 1 0.001358659 -0.000055927 -0.001919263 9 1 -0.000222383 0.000023449 -0.000572717 10 1 0.001358659 0.000055927 -0.001919263 11 1 -0.000072729 -0.001060838 -0.001210244 12 1 -0.000004703 -0.000000000 -0.000233359 13 1 -0.000139778 -0.001645544 0.000597230 14 1 -0.000139778 0.001645544 0.000597230 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439847 RMS 0.001292926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343944 RMS 0.000618951 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00353 0.03531 0.04383 Eigenvalues --- 0.04774 0.04928 0.05177 0.05184 0.05446 Eigenvalues --- 0.05516 0.05588 0.14637 0.15101 0.15969 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.16856 0.16883 0.22082 0.27650 Eigenvalues --- 0.28776 0.29093 0.33366 0.33656 0.34255 Eigenvalues --- 0.34448 0.34516 0.34627 0.34627 0.35190 Eigenvalues --- 0.35260 Eigenvectors required to have negative eigenvalues: D5 D6 D4 D2 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D1 D8 D9 D7 D14 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-1.32937666D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00724764 RMS(Int)= 0.00005294 Iteration 2 RMS(Cart)= 0.00005247 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 ClnCor: largest displacement from symmetrization is 4.50D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76453 0.00059 0.00000 0.00019 0.00002 3.76455 R2 2.91210 -0.00021 0.00000 -0.00223 -0.00223 2.90988 R3 2.05526 -0.00114 0.00000 -0.00257 0.00057 2.05583 R4 2.05526 -0.00114 0.00000 -0.00257 0.00057 2.05583 R5 2.89598 0.00033 0.00000 0.00300 0.00071 2.89669 R6 2.89598 0.00033 0.00000 0.00300 0.00071 2.89669 R7 2.06291 0.00017 0.00000 0.00012 0.00011 2.06302 R8 2.06574 -0.00042 0.00000 -0.00149 0.00000 2.06574 R9 2.07584 -0.00234 0.00000 -0.00790 0.00166 2.07750 R10 2.05981 0.00155 0.00000 0.00486 -0.00114 2.05867 R11 2.06574 -0.00042 0.00000 -0.00149 0.00000 2.06574 R12 2.05981 0.00155 0.00000 0.00486 -0.00114 2.05867 R13 2.07584 -0.00234 0.00000 -0.00790 0.00166 2.07750 A1 1.97904 -0.00056 0.00000 -0.00000 0.00002 1.97905 A2 1.80723 0.00045 0.00000 0.00623 -0.00231 1.80492 A3 1.80723 0.00045 0.00000 0.00623 -0.00231 1.80492 A4 1.96775 0.00034 0.00000 0.00150 0.00053 1.96828 A5 1.96775 0.00034 0.00000 0.00150 0.00053 1.96828 A6 1.92213 -0.00106 0.00000 -0.01524 0.00320 1.92533 A7 1.93242 0.00011 0.00000 0.00039 0.00037 1.93280 A8 1.93242 0.00011 0.00000 0.00039 0.00037 1.93280 A9 1.88729 -0.00012 0.00000 0.00046 0.00046 1.88775 A10 1.94983 -0.00035 0.00000 -0.00333 -0.00054 1.94929 A11 1.87961 0.00013 0.00000 0.00112 -0.00034 1.87927 A12 1.87961 0.00013 0.00000 0.00112 -0.00034 1.87927 A13 1.93623 -0.00023 0.00000 -0.00248 -0.00063 1.93561 A14 1.93783 0.00018 0.00000 0.00161 -0.00097 1.93686 A15 1.94656 -0.00058 0.00000 -0.00532 0.00159 1.94815 A16 1.87266 0.00028 0.00000 0.00614 -0.00114 1.87152 A17 1.88490 0.00017 0.00000 -0.00167 0.00131 1.88621 A18 1.88280 0.00022 0.00000 0.00217 -0.00020 1.88260 A19 1.93623 -0.00023 0.00000 -0.00248 -0.00063 1.93561 A20 1.94656 -0.00058 0.00000 -0.00532 0.00159 1.94815 A21 1.93783 0.00018 0.00000 0.00161 -0.00097 1.93686 A22 1.88490 0.00017 0.00000 -0.00167 0.00131 1.88621 A23 1.87266 0.00028 0.00000 0.00614 -0.00114 1.87152 A24 1.88280 0.00022 0.00000 0.00217 -0.00020 1.88260 D1 -2.05534 -0.00015 0.00000 0.01105 -0.00008 -2.05542 D2 2.05534 0.00015 0.00000 0.01477 0.00008 2.05542 D3 0.00000 0.00000 0.00000 0.01291 0.00000 0.00000 D4 2.18124 -0.00058 0.00000 0.00195 0.00253 2.18377 D5 0.00874 -0.00029 0.00000 0.00567 0.00269 0.01142 D6 -2.04660 -0.00044 0.00000 0.00381 0.00261 -2.04400 D7 -0.00874 0.00029 0.00000 0.02016 -0.00269 -0.01142 D8 -2.18124 0.00058 0.00000 0.02387 -0.00253 -2.18377 D9 2.04660 0.00044 0.00000 0.02201 -0.00261 2.04400 D10 3.11406 -0.00021 0.00000 -0.00207 0.00312 3.11718 D11 -1.08837 0.00011 0.00000 0.00507 0.00065 -1.08772 D12 1.01206 0.00012 0.00000 0.00533 0.00081 1.01286 D13 -1.00657 -0.00024 0.00000 -0.00368 0.00349 -1.00308 D14 1.07419 0.00008 0.00000 0.00346 0.00102 1.07520 D15 -3.10857 0.00009 0.00000 0.00373 0.00117 -3.10740 D16 1.05403 -0.00020 0.00000 -0.00352 0.00256 1.05658 D17 3.13478 0.00012 0.00000 0.00362 0.00008 3.13487 D18 -1.04797 0.00013 0.00000 0.00388 0.00024 -1.04773 D19 -3.11406 0.00021 0.00000 0.00207 -0.00312 -3.11718 D20 -1.01206 -0.00012 0.00000 -0.00533 -0.00081 -1.01286 D21 1.08837 -0.00011 0.00000 -0.00507 -0.00065 1.08772 D22 1.00657 0.00024 0.00000 0.00368 -0.00349 1.00308 D23 3.10857 -0.00009 0.00000 -0.00373 -0.00117 3.10740 D24 -1.07419 -0.00008 0.00000 -0.00346 -0.00102 -1.07520 D25 -1.05403 0.00020 0.00000 0.00352 -0.00256 -1.05658 D26 1.04797 -0.00013 0.00000 -0.00388 -0.00024 1.04773 D27 -3.13478 -0.00012 0.00000 -0.00362 -0.00008 -3.13487 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.007171 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy= 3.475582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.014274 -0.000000 -0.005960 2 6 0 0.005022 0.000000 1.986131 3 6 0 1.415456 0.000000 2.604019 4 6 0 1.644710 -1.268450 3.433565 5 6 0 1.644710 1.268450 3.433565 6 1 0 2.653979 1.282878 3.853246 7 1 0 1.515010 2.168903 2.834269 8 1 0 0.940776 1.319998 4.276431 9 1 0 2.653979 -1.282878 3.853246 10 1 0 0.940776 -1.319998 4.276431 11 1 0 1.515010 -2.168903 2.834269 12 1 0 2.143363 -0.000000 1.790402 13 1 0 -0.564152 0.892857 2.235868 14 1 0 -0.564152 -0.892857 2.235868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.992112 0.000000 3 C 2.962314 1.539841 0.000000 4 C 4.012184 2.528361 1.532863 0.000000 5 C 4.012184 2.528361 1.532863 2.536900 0.000000 6 H 4.848432 3.485523 2.177219 2.775614 1.093144 7 H 3.875983 2.775526 2.183361 3.491615 1.089400 8 H 4.575989 2.804194 2.182814 2.811763 1.099365 9 H 4.848432 3.485523 2.177219 1.093144 2.775614 10 H 4.575989 2.804194 2.182814 1.099365 2.811763 11 H 3.875983 2.775526 2.183361 1.089400 3.491615 12 H 2.785666 2.147280 1.091706 2.134855 2.134855 13 H 2.481443 1.087898 2.202630 3.314332 2.540594 14 H 2.481443 1.087898 2.202630 2.540594 3.314332 6 7 8 9 10 6 H 0.000000 7 H 1.766523 0.000000 8 H 1.765086 1.769242 0.000000 9 H 2.565757 3.774965 3.144696 0.000000 10 H 3.144696 3.818639 2.639996 1.765086 0.000000 11 H 3.774965 4.337806 3.818639 1.766523 1.769242 12 H 2.482304 2.487695 3.060874 2.482304 3.060874 13 H 3.622760 2.511830 2.571216 4.207862 3.365328 14 H 4.207862 3.749050 3.365328 3.622760 2.571216 11 12 13 14 11 H 0.000000 12 H 2.487695 0.000000 13 H 3.749050 2.885528 0.000000 14 H 2.511830 2.885528 1.785715 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.172646 -1.529643 -0.000000 2 6 0 -0.712207 0.388008 0.000000 3 6 0 0.482678 1.359276 0.000000 4 6 0 0.482678 2.219917 1.268450 5 6 0 0.482678 2.219917 -1.268450 6 1 0 1.343689 2.893279 -1.282878 7 1 0 0.517302 1.607725 -2.168903 8 1 0 -0.420341 2.844819 -1.319998 9 1 0 1.343689 2.893279 1.282878 10 1 0 -0.420341 2.844819 1.319998 11 1 0 0.517302 1.607725 2.168903 12 1 0 1.401013 0.768951 0.000000 13 1 0 -1.327339 0.477108 -0.892857 14 1 0 -1.327339 0.477108 0.892857 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8521157 1.3072872 1.1866211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8052000048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.03D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000352 Ang= -0.04 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04482531 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0013 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 35 0.000349179 -0.000000000 -0.000838456 2 6 -0.000278365 -0.000000000 -0.000918001 3 6 0.000614337 -0.000000000 -0.001124020 4 6 -0.001567960 0.001604093 0.005214883 5 6 -0.001567960 -0.001604093 0.005214883 6 1 -0.000195836 0.000077157 -0.000661476 7 1 -0.000070224 0.001292926 -0.001482680 8 1 0.001656716 -0.000041471 -0.002314192 9 1 -0.000195836 -0.000077157 -0.000661476 10 1 0.001656716 0.000041471 -0.002314192 11 1 -0.000070224 -0.001292926 -0.001482680 12 1 -0.000029320 -0.000000000 -0.000228453 13 1 -0.000150612 -0.002002460 0.000797930 14 1 -0.000150612 0.002002460 0.000797930 ------------------------------------------------------------------- Cartesian Forces: Max 0.005214883 RMS 0.001559518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002836647 RMS 0.000748907 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00337 0.03535 0.04289 Eigenvalues --- 0.04567 0.04774 0.04972 0.05184 0.05446 Eigenvalues --- 0.05516 0.05519 0.14638 0.15018 0.15979 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16112 0.16883 0.16923 0.21952 0.26970 Eigenvalues --- 0.28772 0.29093 0.33326 0.33655 0.34255 Eigenvalues --- 0.34448 0.34478 0.34620 0.34627 0.35190 Eigenvalues --- 0.35220 Eigenvectors required to have negative eigenvalues: D5 D6 D4 D2 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D1 D8 D9 D7 D14 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-1.97045636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00923142 RMS(Int)= 0.00008521 Iteration 2 RMS(Cart)= 0.00008457 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001177 ClnCor: largest displacement from symmetrization is 5.66D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76455 0.00084 0.00000 -0.00157 -0.00185 3.76270 R2 2.90988 0.00027 0.00000 0.00224 0.00224 2.91212 R3 2.05583 -0.00138 0.00000 -0.00327 0.00068 2.05650 R4 2.05583 -0.00138 0.00000 -0.00327 0.00068 2.05650 R5 2.89669 0.00016 0.00000 0.00092 -0.00196 2.89473 R6 2.89669 0.00016 0.00000 0.00092 -0.00196 2.89473 R7 2.06302 0.00015 0.00000 0.00008 0.00008 2.06310 R8 2.06574 -0.00043 0.00000 -0.00126 0.00064 2.06638 R9 2.07750 -0.00284 0.00000 -0.00945 0.00256 2.08006 R10 2.05867 0.00189 0.00000 0.00617 -0.00137 2.05729 R11 2.06574 -0.00043 0.00000 -0.00126 0.00064 2.06638 R12 2.05867 0.00189 0.00000 0.00617 -0.00137 2.05729 R13 2.07750 -0.00284 0.00000 -0.00945 0.00256 2.08006 A1 1.97905 -0.00066 0.00000 -0.00046 -0.00043 1.97862 A2 1.80492 0.00060 0.00000 0.00968 -0.00107 1.80384 A3 1.80492 0.00060 0.00000 0.00968 -0.00107 1.80384 A4 1.96828 0.00036 0.00000 -0.00010 -0.00133 1.96695 A5 1.96828 0.00036 0.00000 -0.00010 -0.00133 1.96695 A6 1.92533 -0.00125 0.00000 -0.01769 0.00545 1.93079 A7 1.93280 0.00011 0.00000 -0.00082 -0.00084 1.93195 A8 1.93280 0.00011 0.00000 -0.00082 -0.00084 1.93195 A9 1.88775 -0.00013 0.00000 -0.00049 -0.00049 1.88726 A10 1.94929 -0.00036 0.00000 -0.00141 0.00210 1.95139 A11 1.87927 0.00014 0.00000 0.00186 0.00002 1.87929 A12 1.87927 0.00014 0.00000 0.00186 0.00002 1.87929 A13 1.93561 -0.00014 0.00000 -0.00114 0.00118 1.93678 A14 1.93686 0.00024 0.00000 0.00342 0.00017 1.93703 A15 1.94815 -0.00076 0.00000 -0.00674 0.00195 1.95010 A16 1.87152 0.00029 0.00000 0.00669 -0.00246 1.86906 A17 1.88621 0.00015 0.00000 -0.00373 -0.00000 1.88621 A18 1.88260 0.00027 0.00000 0.00192 -0.00106 1.88154 A19 1.93561 -0.00014 0.00000 -0.00114 0.00118 1.93678 A20 1.94815 -0.00076 0.00000 -0.00674 0.00195 1.95010 A21 1.93686 0.00024 0.00000 0.00342 0.00017 1.93703 A22 1.88621 0.00015 0.00000 -0.00373 -0.00000 1.88621 A23 1.87152 0.00029 0.00000 0.00669 -0.00246 1.86906 A24 1.88260 0.00027 0.00000 0.00192 -0.00106 1.88154 D1 -2.05542 -0.00015 0.00000 0.01474 0.00074 -2.05468 D2 2.05542 0.00015 0.00000 0.01772 -0.00074 2.05468 D3 -0.00000 0.00000 0.00000 0.01623 0.00000 0.00000 D4 2.18377 -0.00071 0.00000 0.00263 0.00336 2.18713 D5 0.01142 -0.00041 0.00000 0.00562 0.00187 0.01329 D6 -2.04400 -0.00056 0.00000 0.00412 0.00261 -2.04138 D7 -0.01142 0.00041 0.00000 0.02684 -0.00187 -0.01329 D8 -2.18377 0.00071 0.00000 0.02983 -0.00336 -2.18713 D9 2.04400 0.00056 0.00000 0.02834 -0.00261 2.04138 D10 3.11718 -0.00028 0.00000 -0.00501 0.00153 3.11871 D11 -1.08772 0.00015 0.00000 0.00486 -0.00069 -1.08841 D12 1.01286 0.00014 0.00000 0.00509 -0.00060 1.01226 D13 -1.00308 -0.00032 0.00000 -0.00768 0.00133 -1.00175 D14 1.07520 0.00011 0.00000 0.00218 -0.00088 1.07432 D15 -3.10740 0.00011 0.00000 0.00241 -0.00080 -3.10820 D16 1.05658 -0.00027 0.00000 -0.00507 0.00258 1.05916 D17 3.13487 0.00016 0.00000 0.00480 0.00036 3.13523 D18 -1.04773 0.00016 0.00000 0.00502 0.00045 -1.04729 D19 -3.11718 0.00028 0.00000 0.00501 -0.00153 -3.11871 D20 -1.01286 -0.00014 0.00000 -0.00509 0.00060 -1.01226 D21 1.08772 -0.00015 0.00000 -0.00486 0.00069 1.08841 D22 1.00308 0.00032 0.00000 0.00768 -0.00133 1.00175 D23 3.10740 -0.00011 0.00000 -0.00241 0.00080 3.10820 D24 -1.07520 -0.00011 0.00000 -0.00218 0.00088 -1.07432 D25 -1.05658 0.00027 0.00000 0.00507 -0.00258 -1.05916 D26 1.04773 -0.00016 0.00000 -0.00502 -0.00045 1.04729 D27 -3.13487 -0.00016 0.00000 -0.00480 -0.00036 -3.13523 Item Value Threshold Converged? Maximum Force 0.002837 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.008761 0.001800 NO RMS Displacement 0.002640 0.001200 NO Predicted change in Energy= 6.183613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.018910 -0.000000 -0.006535 2 6 0 0.006208 0.000000 1.984558 3 6 0 1.416918 0.000000 2.604767 4 6 0 1.644119 -1.268493 3.432896 5 6 0 1.644119 1.268493 3.432896 6 1 0 2.652209 1.284122 3.856234 7 1 0 1.515026 2.168911 2.834739 8 1 0 0.938399 1.320471 4.276008 9 1 0 2.652209 -1.284122 3.856234 10 1 0 0.938399 -1.320471 4.276008 11 1 0 1.515026 -2.168911 2.834739 12 1 0 2.145519 -0.000000 1.791716 13 1 0 -0.561415 0.894843 2.232267 14 1 0 -0.561415 -0.894843 2.232267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991134 0.000000 3 C 2.961980 1.541026 0.000000 4 C 4.009995 2.527748 1.531826 0.000000 5 C 4.009995 2.527748 1.531826 2.536986 0.000000 6 H 4.848115 3.486182 2.177403 2.776924 1.093483 7 H 3.874968 2.775521 2.183274 3.491447 1.088673 8 H 4.574852 2.804169 2.183041 2.812759 1.100718 9 H 4.848115 3.486182 2.177403 1.093483 2.776924 10 H 4.574852 2.804169 2.183041 1.100718 2.812759 11 H 3.874968 2.775521 2.183274 1.088673 3.491447 12 H 2.784991 2.147985 1.091747 2.133998 2.133998 13 H 2.479870 1.088255 2.203021 3.314500 2.538800 14 H 2.479870 1.088255 2.203021 2.538800 3.314500 6 7 8 9 10 6 H 0.000000 7 H 1.766207 0.000000 8 H 1.764844 1.769068 0.000000 9 H 2.568245 3.776252 3.145992 0.000000 10 H 3.145992 3.819102 2.640942 1.764844 0.000000 11 H 3.776252 4.337822 3.819102 1.766207 1.769068 12 H 2.483533 2.487889 3.061452 2.483533 3.061452 13 H 3.621628 2.509548 2.570502 4.208627 3.366591 14 H 4.208627 3.749822 3.366591 3.621628 2.570502 11 12 13 14 11 H 0.000000 12 H 2.487889 0.000000 13 H 3.749822 2.884844 0.000000 14 H 2.509548 2.884844 1.789685 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.173418 -1.528843 0.000000 2 6 0 -0.712467 0.387935 0.000000 3 6 0 0.483877 1.359285 -0.000000 4 6 0 0.483877 2.218016 1.268493 5 6 0 0.483877 2.218016 -1.268493 6 1 0 1.344036 2.892987 -1.284122 7 1 0 0.517643 1.607020 -2.168911 8 1 0 -0.419764 2.844364 -1.320471 9 1 0 1.344036 2.892987 1.284122 10 1 0 -0.419764 2.844364 1.320471 11 1 0 0.517643 1.607020 2.168911 12 1 0 1.401630 0.767981 -0.000000 13 1 0 -1.325401 0.476636 -0.894843 14 1 0 -1.325401 0.476636 0.894843 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8504965 1.3084608 1.1875318 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8853643788 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.04D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000257 Ang= 0.03 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04476515 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0013 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 35 0.000384887 -0.000000000 -0.001228654 2 6 0.000268906 -0.000000000 -0.000779843 3 6 0.000101344 -0.000000000 -0.001949773 4 6 -0.001739146 0.001615429 0.006811179 5 6 -0.001739146 -0.001615429 0.006811179 6 1 -0.000291932 0.000027699 -0.000864343 7 1 -0.000104545 0.001571444 -0.001862771 8 1 0.002058764 -0.000120919 -0.002932319 9 1 -0.000291932 -0.000027699 -0.000864343 10 1 0.002058764 0.000120919 -0.002932319 11 1 -0.000104545 -0.001571444 -0.001862771 12 1 -0.000034323 -0.000000000 -0.000247520 13 1 -0.000283548 -0.002506615 0.000951150 14 1 -0.000283548 0.002506615 0.000951150 ------------------------------------------------------------------- Cartesian Forces: Max 0.006811179 RMS 0.001976479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003571376 RMS 0.000946738 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00288 0.00321 0.03538 0.04346 Eigenvalues --- 0.04774 0.04860 0.05012 0.05184 0.05446 Eigenvalues --- 0.05516 0.05834 0.13345 0.14678 0.15879 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.16830 0.16883 0.21987 0.26375 Eigenvalues --- 0.28777 0.29093 0.33371 0.33556 0.34255 Eigenvalues --- 0.34448 0.34490 0.34623 0.34627 0.35190 Eigenvalues --- 0.35237 Eigenvectors required to have negative eigenvalues: D8 D2 D5 D9 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D6 D7 D1 D4 D13 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-3.13938683D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01084635 RMS(Int)= 0.00011745 Iteration 2 RMS(Cart)= 0.00012115 RMS(Int)= 0.00001620 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001620 ClnCor: largest displacement from symmetrization is 6.88D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76270 0.00123 0.00000 0.00294 0.00252 3.76522 R2 2.91212 -0.00004 0.00000 -0.00319 -0.00319 2.90893 R3 2.05650 -0.00170 0.00000 -0.00381 0.00102 2.05752 R4 2.05650 -0.00170 0.00000 -0.00381 0.00102 2.05752 R5 2.89473 0.00050 0.00000 0.00416 0.00064 2.89537 R6 2.89473 0.00050 0.00000 0.00416 0.00064 2.89537 R7 2.06310 0.00016 0.00000 -0.00005 -0.00006 2.06305 R8 2.06638 -0.00060 0.00000 -0.00215 0.00014 2.06652 R9 2.08006 -0.00357 0.00000 -0.01224 0.00240 2.08246 R10 2.05729 0.00234 0.00000 0.00723 -0.00191 2.05538 R11 2.06638 -0.00060 0.00000 -0.00215 0.00014 2.06652 R12 2.05729 0.00234 0.00000 0.00723 -0.00191 2.05538 R13 2.08006 -0.00357 0.00000 -0.01224 0.00240 2.08246 A1 1.97862 -0.00073 0.00000 -0.00010 -0.00007 1.97856 A2 1.80384 0.00065 0.00000 0.00827 -0.00481 1.79903 A3 1.80384 0.00065 0.00000 0.00827 -0.00481 1.79903 A4 1.96695 0.00053 0.00000 0.00338 0.00187 1.96882 A5 1.96695 0.00053 0.00000 0.00338 0.00187 1.96882 A6 1.93079 -0.00167 0.00000 -0.02312 0.00497 1.93575 A7 1.93195 0.00022 0.00000 0.00039 0.00035 1.93231 A8 1.93195 0.00022 0.00000 0.00039 0.00035 1.93231 A9 1.88726 -0.00021 0.00000 0.00028 0.00028 1.88754 A10 1.95139 -0.00060 0.00000 -0.00459 -0.00033 1.95107 A11 1.87929 0.00019 0.00000 0.00189 -0.00034 1.87895 A12 1.87929 0.00019 0.00000 0.00189 -0.00034 1.87895 A13 1.93678 -0.00024 0.00000 -0.00321 -0.00038 1.93640 A14 1.93703 0.00021 0.00000 0.00255 -0.00140 1.93563 A15 1.95010 -0.00096 0.00000 -0.00924 0.00132 1.95142 A16 1.86906 0.00043 0.00000 0.00974 -0.00139 1.86767 A17 1.88621 0.00025 0.00000 -0.00281 0.00170 1.88791 A18 1.88154 0.00039 0.00000 0.00381 0.00013 1.88167 A19 1.93678 -0.00024 0.00000 -0.00321 -0.00038 1.93640 A20 1.95010 -0.00096 0.00000 -0.00924 0.00132 1.95142 A21 1.93703 0.00021 0.00000 0.00255 -0.00140 1.93563 A22 1.88621 0.00025 0.00000 -0.00281 0.00170 1.88791 A23 1.86906 0.00043 0.00000 0.00974 -0.00139 1.86767 A24 1.88154 0.00039 0.00000 0.00381 0.00013 1.88167 D1 -2.05468 -0.00023 0.00000 0.01707 0.00004 -2.05463 D2 2.05468 0.00023 0.00000 0.02243 -0.00004 2.05463 D3 -0.00000 -0.00000 0.00000 0.01975 0.00000 0.00000 D4 2.18713 -0.00093 0.00000 0.00412 0.00499 2.19212 D5 0.01329 -0.00047 0.00000 0.00948 0.00490 0.01819 D6 -2.04138 -0.00070 0.00000 0.00680 0.00494 -2.03644 D7 -0.01329 0.00047 0.00000 0.03002 -0.00490 -0.01819 D8 -2.18713 0.00093 0.00000 0.03538 -0.00499 -2.19212 D9 2.04138 0.00070 0.00000 0.03270 -0.00494 2.03644 D10 3.11871 -0.00036 0.00000 -0.01000 -0.00204 3.11666 D11 -1.08841 0.00016 0.00000 0.00177 -0.00494 -1.09335 D12 1.01226 0.00015 0.00000 0.00211 -0.00485 1.00741 D13 -1.00175 -0.00034 0.00000 -0.01253 -0.00156 -1.00331 D14 1.07432 0.00018 0.00000 -0.00076 -0.00446 1.06986 D15 -3.10820 0.00017 0.00000 -0.00043 -0.00437 -3.11257 D16 1.05916 -0.00034 0.00000 -0.01168 -0.00238 1.05678 D17 3.13523 0.00018 0.00000 0.00009 -0.00528 3.12996 D18 -1.04729 0.00017 0.00000 0.00042 -0.00518 -1.05247 D19 -3.11871 0.00036 0.00000 0.01000 0.00204 -3.11666 D20 -1.01226 -0.00015 0.00000 -0.00211 0.00485 -1.00741 D21 1.08841 -0.00016 0.00000 -0.00177 0.00494 1.09335 D22 1.00175 0.00034 0.00000 0.01253 0.00156 1.00331 D23 3.10820 -0.00017 0.00000 0.00043 0.00437 3.11257 D24 -1.07432 -0.00018 0.00000 0.00076 0.00446 -1.06986 D25 -1.05916 0.00034 0.00000 0.01168 0.00238 -1.05678 D26 1.04729 -0.00017 0.00000 -0.00042 0.00518 1.05247 D27 -3.13523 -0.00018 0.00000 -0.00009 0.00528 -3.12996 Item Value Threshold Converged? Maximum Force 0.003571 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.014998 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy= 8.158524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.025793 -0.000000 -0.009698 2 6 0 0.009212 0.000000 1.982702 3 6 0 1.417212 0.000000 2.604872 4 6 0 1.643431 -1.268634 3.433681 5 6 0 1.643431 1.268634 3.433681 6 1 0 2.651648 1.284540 3.856891 7 1 0 1.511291 2.169195 2.838252 8 1 0 0.938165 1.316965 4.279048 9 1 0 2.651648 -1.284540 3.856891 10 1 0 0.938165 -1.316965 4.279048 11 1 0 1.511291 -2.169195 2.838252 12 1 0 2.147542 -0.000000 1.793415 13 1 0 -0.558942 0.896822 2.224330 14 1 0 -0.558942 -0.896822 2.224330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.992469 0.000000 3 C 2.961760 1.539337 0.000000 4 C 4.010367 2.526943 1.532165 0.000000 5 C 4.010367 2.526943 1.532165 2.537268 0.000000 6 H 4.847233 3.484981 2.177481 2.777464 1.093554 7 H 3.875943 2.773737 2.183741 3.491514 1.087661 8 H 4.578227 2.805451 2.183288 2.810225 1.101990 9 H 4.847233 3.484981 2.177481 1.093554 2.777464 10 H 4.578227 2.805451 2.183288 1.101990 2.810225 11 H 3.875943 2.773737 2.183741 1.087661 3.491514 12 H 2.784427 2.146691 1.091717 2.134018 2.134018 13 H 2.477315 1.088795 2.203244 3.316952 2.539924 14 H 2.477315 1.088795 2.203244 2.539924 3.316952 6 7 8 9 10 6 H 0.000000 7 H 1.766536 0.000000 8 H 1.765019 1.769368 0.000000 9 H 2.569080 3.777079 3.143575 0.000000 10 H 3.143575 3.815453 2.633929 1.765019 0.000000 11 H 3.777079 4.338391 3.815453 1.766536 1.769368 12 H 2.482358 2.490363 3.061921 2.482358 3.061921 13 H 3.622632 2.506332 2.576764 4.210876 3.371060 14 H 4.210876 3.750097 3.371060 3.622632 2.576764 11 12 13 14 11 H 0.000000 12 H 2.490363 0.000000 13 H 3.750097 2.883580 0.000000 14 H 2.506332 2.883580 1.793645 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.171935 -1.529240 0.000000 2 6 0 -0.712554 0.388483 0.000000 3 6 0 0.481932 1.359442 -0.000000 4 6 0 0.481932 2.218568 1.268634 5 6 0 0.481932 2.218568 -1.268634 6 1 0 1.343134 2.892319 -1.284540 7 1 0 0.511240 1.609358 -2.169195 8 1 0 -0.421041 2.848398 -1.316965 9 1 0 1.343134 2.892319 1.284540 10 1 0 -0.421041 2.848398 1.316965 11 1 0 0.511240 1.609358 2.169195 12 1 0 1.400157 0.768925 -0.000000 13 1 0 -1.324282 0.471983 -0.896822 14 1 0 -1.324282 0.471983 0.896822 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8519051 1.3082005 1.1872654 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8613622427 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.02D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000464 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04468643 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0013 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 35 0.000540143 -0.000000000 -0.001358763 2 6 -0.000551418 -0.000000000 -0.001705306 3 6 0.000694836 -0.000000000 -0.001684339 4 6 -0.002171024 0.002424830 0.007933079 5 6 -0.002171024 -0.002424830 0.007933079 6 1 -0.000308452 0.000116746 -0.000977452 7 1 -0.000099201 0.002040703 -0.002240498 8 1 0.002469719 -0.000056227 -0.003525542 9 1 -0.000308452 -0.000116746 -0.000977452 10 1 0.002469719 0.000056227 -0.003525542 11 1 -0.000099201 -0.002040703 -0.002240498 12 1 -0.000019689 -0.000000000 -0.000291593 13 1 -0.000222978 -0.003088329 0.001330413 14 1 -0.000222978 0.003088329 0.001330413 ------------------------------------------------------------------- Cartesian Forces: Max 0.007933079 RMS 0.002370980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004287236 RMS 0.001145477 Search for a saddle point. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00376 0.03537 0.04125 Eigenvalues --- 0.04416 0.04774 0.04956 0.05184 0.05411 Eigenvalues --- 0.05446 0.05516 0.13295 0.14752 0.15845 Eigenvalues --- 0.15988 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16043 0.16801 0.16883 0.21934 0.26096 Eigenvalues --- 0.28776 0.29093 0.33315 0.33622 0.34255 Eigenvalues --- 0.34448 0.34483 0.34615 0.34627 0.35190 Eigenvalues --- 0.35234 Eigenvectors required to have negative eigenvalues: D8 D9 D7 D2 D3 1 0.33333 0.33333 0.33333 0.33333 0.33333 D1 D5 D6 D4 D13 1 0.33333 0.33333 0.33333 0.33333 -0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-4.78519116D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01456063 RMS(Int)= 0.00022372 Iteration 2 RMS(Cart)= 0.00022491 RMS(Int)= 0.00003300 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003300 ClnCor: largest displacement from symmetrization is 9.22D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76522 0.00136 0.00000 -0.00417 -0.00492 3.76030 R2 2.90893 0.00058 0.00000 0.00199 0.00199 2.91091 R3 2.05752 -0.00213 0.00000 -0.00481 -0.01111 2.04642 R4 2.05752 -0.00213 0.00000 -0.00481 -0.01111 2.04642 R5 2.89537 0.00036 0.00000 0.00259 0.00727 2.90264 R6 2.89537 0.00036 0.00000 0.00259 0.00727 2.90264 R7 2.06305 0.00020 0.00000 0.00025 0.00024 2.06328 R8 2.06652 -0.00066 0.00000 -0.00229 -0.00506 2.06146 R9 2.08246 -0.00429 0.00000 -0.01453 -0.03409 2.04837 R10 2.05538 0.00293 0.00000 0.00934 0.02183 2.07721 R11 2.06652 -0.00066 0.00000 -0.00229 -0.00506 2.06146 R12 2.05538 0.00293 0.00000 0.00934 0.02183 2.07721 R13 2.08246 -0.00429 0.00000 -0.01453 -0.03409 2.04837 A1 1.97856 -0.00097 0.00000 0.00025 0.00034 1.97889 A2 1.79903 0.00097 0.00000 0.01592 0.03331 1.83234 A3 1.79903 0.00097 0.00000 0.01592 0.03331 1.83234 A4 1.96882 0.00047 0.00000 -0.00061 0.00123 1.97005 A5 1.96882 0.00047 0.00000 -0.00061 0.00123 1.97005 A6 1.93575 -0.00189 0.00000 -0.02882 -0.06743 1.86833 A7 1.93231 0.00022 0.00000 -0.00027 -0.00023 1.93207 A8 1.93231 0.00022 0.00000 -0.00027 -0.00023 1.93207 A9 1.88754 -0.00020 0.00000 0.00024 0.00024 1.88779 A10 1.95107 -0.00062 0.00000 -0.00454 -0.01025 1.94082 A11 1.87895 0.00019 0.00000 0.00258 0.00556 1.88451 A12 1.87895 0.00019 0.00000 0.00258 0.00556 1.88451 A13 1.93640 -0.00019 0.00000 -0.00255 -0.00657 1.92983 A14 1.93563 0.00031 0.00000 0.00478 0.01010 1.94573 A15 1.95142 -0.00107 0.00000 -0.01062 -0.02471 1.92671 A16 1.86767 0.00045 0.00000 0.01131 0.02623 1.89389 A17 1.88791 0.00019 0.00000 -0.00494 -0.01146 1.87645 A18 1.88167 0.00039 0.00000 0.00288 0.00759 1.88926 A19 1.93640 -0.00019 0.00000 -0.00255 -0.00657 1.92983 A20 1.95142 -0.00107 0.00000 -0.01062 -0.02471 1.92671 A21 1.93563 0.00031 0.00000 0.00478 0.01010 1.94573 A22 1.88791 0.00019 0.00000 -0.00494 -0.01146 1.87645 A23 1.86767 0.00045 0.00000 0.01131 0.02623 1.89389 A24 1.88167 0.00039 0.00000 0.00288 0.00759 1.88926 D1 -2.05463 -0.00024 0.00000 -0.02957 -0.00675 -2.06138 D2 2.05463 0.00024 0.00000 -0.02334 0.00675 2.06138 D3 -0.00000 -0.00000 0.00000 -0.02646 0.00000 0.00000 D4 2.19212 -0.00114 0.00000 -0.04983 -0.05111 2.14100 D5 0.01819 -0.00067 0.00000 -0.04360 -0.03761 -0.01942 D6 -2.03644 -0.00090 0.00000 -0.04671 -0.04436 -2.08080 D7 -0.01819 0.00067 0.00000 -0.00931 0.03761 0.01942 D8 -2.19212 0.00114 0.00000 -0.00308 0.05111 -2.14100 D9 2.03644 0.00090 0.00000 -0.00620 0.04436 2.08080 D10 3.11666 -0.00041 0.00000 -0.01096 -0.02155 3.09511 D11 -1.09335 0.00023 0.00000 0.00463 0.01376 -1.07959 D12 1.00741 0.00021 0.00000 0.00438 0.01349 1.02090 D13 -1.00331 -0.00041 0.00000 -0.01479 -0.02937 -1.03269 D14 1.06986 0.00023 0.00000 0.00079 0.00594 1.07579 D15 -3.11257 0.00021 0.00000 0.00055 0.00567 -3.10690 D16 1.05678 -0.00041 0.00000 -0.01264 -0.02505 1.03173 D17 3.12996 0.00023 0.00000 0.00294 0.01026 3.14021 D18 -1.05247 0.00021 0.00000 0.00270 0.00999 -1.04247 D19 -3.11666 0.00041 0.00000 0.01096 0.02155 -3.09511 D20 -1.00741 -0.00021 0.00000 -0.00438 -0.01349 -1.02090 D21 1.09335 -0.00023 0.00000 -0.00463 -0.01376 1.07959 D22 1.00331 0.00041 0.00000 0.01479 0.02937 1.03269 D23 3.11257 -0.00021 0.00000 -0.00055 -0.00567 3.10690 D24 -1.06986 -0.00023 0.00000 -0.00079 -0.00594 -1.07579 D25 -1.05678 0.00041 0.00000 0.01264 0.02505 -1.03173 D26 1.05247 -0.00021 0.00000 -0.00270 -0.00999 1.04247 D27 -3.12996 -0.00023 0.00000 -0.00294 -0.01026 -3.14021 Item Value Threshold Converged? Maximum Force 0.004287 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.052238 0.001800 NO RMS Displacement 0.015915 0.001200 NO Predicted change in Energy= 1.638237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.033378 -0.000000 -0.011484 2 6 0 0.011792 0.000000 1.978267 3 6 0 1.418965 0.000000 2.604895 4 6 0 1.639552 -1.267389 3.444180 5 6 0 1.639552 1.267389 3.444180 6 1 0 2.652563 1.287934 3.848403 7 1 0 1.513155 2.165168 2.822658 8 1 0 0.938631 1.324224 4.269060 9 1 0 2.652563 -1.287934 3.848403 10 1 0 0.938631 -1.324224 4.269060 11 1 0 1.513155 -2.165168 2.822658 12 1 0 2.151897 -0.000000 1.795618 13 1 0 -0.570913 0.870775 2.251973 14 1 0 -0.570913 -0.870775 2.251973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.989868 0.000000 3 C 2.960623 1.540389 0.000000 4 C 4.015928 2.530766 1.536012 0.000000 5 C 4.015928 2.530766 1.536012 2.534778 0.000000 6 H 4.839176 3.482794 2.174132 2.778356 1.090875 7 H 3.861353 2.766774 2.178128 3.490660 1.099214 8 H 4.571226 2.803629 2.180306 2.808590 1.083950 9 H 4.839176 3.482794 2.174132 1.090875 2.778356 10 H 4.571226 2.803629 2.180306 1.083950 2.808590 11 H 3.861353 2.766774 2.178128 1.099214 3.490660 12 H 2.784554 2.147886 1.091842 2.141618 2.141618 13 H 2.499331 1.082917 2.200549 3.298372 2.542600 14 H 2.499331 1.082917 2.200549 2.542600 3.298372 6 7 8 9 10 6 H 0.000000 7 H 1.766336 0.000000 8 H 1.765172 1.768995 0.000000 9 H 2.575868 3.778136 3.152441 0.000000 10 H 3.152441 3.820735 2.648449 1.765172 0.000000 11 H 3.778136 4.330335 3.820735 1.766336 1.768995 12 H 2.474544 2.480071 3.056714 2.474544 3.056714 13 H 3.621243 2.518823 2.559878 4.195165 3.341465 14 H 4.195165 3.726389 3.341465 3.621243 2.559878 11 12 13 14 11 H 0.000000 12 H 2.480071 0.000000 13 H 3.726389 2.894859 0.000000 14 H 2.518823 2.894859 1.741551 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C2HBr),X(C2H8)] Deg. of freedom 20 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 35 0 -0.181771 -1.528590 0.000000 2 6 0 -0.708432 0.390317 -0.000000 3 6 0 0.493234 1.354058 -0.000000 4 6 0 0.493234 2.221847 1.267389 5 6 0 0.493234 2.221847 -1.267389 6 1 0 1.370219 2.870295 -1.287934 7 1 0 0.528976 1.588610 -2.165168 8 1 0 -0.394344 2.841462 -1.324224 9 1 0 1.370219 2.870295 1.287934 10 1 0 -0.394344 2.841462 1.324224 11 1 0 0.528976 1.588610 2.165168 12 1 0 1.407806 0.757671 -0.000000 13 1 0 -1.341572 0.506912 -0.870775 14 1 0 -1.341572 0.506912 0.870775 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8546107 1.3065621 1.1866563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 141 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 131 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.8354601571 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.06D-05 NBF= 131 84 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 131 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.000000 -0.000000 0.003507 Ang= 0.40 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") 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') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=404817700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04451036 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0013 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 35 -0.000703094 0.000000000 0.001191766 2 6 0.000265707 0.000000000 0.001841867 3 6 -0.000857557 0.000000000 0.002658100 4 6 0.003467152 -0.002831109 -0.010880268 5 6 0.003467152 0.002831109 -0.010880268 6 1 0.000430887 -0.000031691 0.001335771 7 1 0.000167628 -0.002485577 0.002963419 8 1 -0.003650341 0.000142374 0.004944342 9 1 0.000430887 0.000031691 0.001335771 10 1 -0.003650341 -0.000142374 0.004944342 11 1 0.000167628 0.002485577 0.002963419 12 1 0.000002553 0.000000000 0.000528164 13 1 0.000230870 0.004176910 -0.001473213 14 1 0.000230870 -0.004176910 -0.001473213 ------------------------------------------------------------------- Cartesian Forces: Max 0.010880268 RMS 0.003233503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006130813 RMS 0.001552830 Search for a saddle point. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00321 0.00409 0.03554 0.04322 Eigenvalues --- 0.04496 0.04774 0.04940 0.05183 0.05421 Eigenvalues --- 0.05446 0.05515 0.13143 0.14746 0.15827 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16005 Eigenvalues --- 0.16066 0.16801 0.16883 0.21942 0.26086 Eigenvalues --- 0.28786 0.29093 0.33297 0.33710 0.34255 Eigenvalues --- 0.34448 0.34483 0.34627 0.34629 0.35190 Eigenvalues --- 0.35270 Eigenvectors required to have negative eigenvalues: D4 D6 D5 D1 D3 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D2 D7 D9 D8 D14 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.313682827D-03 Lambda=-8.36432272D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01835194 RMS(Int)= 0.00034752 Iteration 2 RMS(Cart)= 0.00034932 RMS(Int)= 0.00004556 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004556 ClnCor: largest displacement from symmetrization is 1.16D-01 for atom 14. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76030 -0.00120 0.00000 0.00407 0.00407 3.76437 R2 2.91091 -0.00006 0.00000 0.00022 0.00022 2.91113 R3 2.04642 0.00286 0.00000 0.00637 0.00637 2.05278 R4 2.04642 0.00286 0.00000 0.00637 0.00637 2.05278 R5 2.90264 -0.00046 0.00000 -0.00420 -0.00420 2.89844 R6 2.90264 -0.00046 0.00000 -0.00420 -0.00420 2.89844 R7 2.06328 -0.00039 0.00000 -0.00028 -0.00028 2.06300 R8 2.06146 0.00089 0.00000 0.00290 0.00290 2.06435 R9 2.04837 0.00613 0.00000 0.01996 0.01996 2.06833 R10 2.07721 -0.00373 0.00000 -0.01219 -0.01219 2.06503 R11 2.06146 0.00089 0.00000 0.00290 0.00290 2.06435 R12 2.07721 -0.00373 0.00000 -0.01219 -0.01219 2.06503 R13 2.04837 0.00613 0.00000 0.01996 0.01996 2.06833 A1 1.97889 0.00131 0.00000 0.00018 0.00015 1.97904 A2 1.83234 -0.00115 0.00000 -0.01791 -0.01795 1.81439 A3 1.83234 -0.00115 0.00000 -0.01791 -0.01795 1.81439 A4 1.97005 -0.00078 0.00000 -0.00132 -0.00142 1.96864 A5 1.97005 -0.00078 0.00000 -0.00132 -0.00142 1.96864 A6 1.86833 0.00259 0.00000 0.03823 0.03810 1.90642 A7 1.93207 -0.00024 0.00000 0.00052 0.00051 1.93258 A8 1.93207 -0.00024 0.00000 0.00052 0.00051 1.93258 A9 1.88779 0.00028 0.00000 -0.00018 -0.00018 1.88761 A10 1.94082 0.00080 0.00000 0.00603 0.00603 1.94685 A11 1.88451 -0.00031 0.00000 -0.00365 -0.00365 1.88087 A12 1.88451 -0.00031 0.00000 -0.00365 -0.00365 1.88087 A13 1.92983 0.00047 0.00000 0.00454 0.00446 1.93429 A14 1.94573 -0.00050 0.00000 -0.00587 -0.00587 1.93986 A15 1.92671 0.00151 0.00000 0.01428 0.01422 1.94093 A16 1.89389 -0.00063 0.00000 -0.01478 -0.01480 1.87910 A17 1.87645 -0.00036 0.00000 0.00626 0.00611 1.88256 A18 1.88926 -0.00053 0.00000 -0.00463 -0.00461 1.88465 A19 1.92983 0.00047 0.00000 0.00454 0.00446 1.93429 A20 1.92671 0.00151 0.00000 0.01428 0.01422 1.94093 A21 1.94573 -0.00050 0.00000 -0.00587 -0.00587 1.93986 A22 1.87645 -0.00036 0.00000 0.00626 0.00611 1.88256 A23 1.89389 -0.00063 0.00000 -0.01478 -0.01480 1.87910 A24 1.88926 -0.00053 0.00000 -0.00463 -0.00461 1.88465 D1 -2.06138 0.00034 0.00000 0.03752 0.03752 -2.02386 D2 2.06138 -0.00034 0.00000 0.02905 0.02905 2.09043 D3 -0.00000 -0.00000 0.00000 0.03329 0.03329 0.03329 D4 2.14100 0.00147 0.00000 0.06180 0.06182 2.20282 D5 -0.01942 0.00078 0.00000 0.05332 0.05335 0.03393 D6 -2.08080 0.00113 0.00000 0.05756 0.05759 -2.02321 D7 0.01942 -0.00078 0.00000 0.01325 0.01322 0.03264 D8 -2.14100 -0.00147 0.00000 0.00477 0.00475 -2.13625 D9 2.08080 -0.00113 0.00000 0.00901 0.00899 2.08979 D10 3.09511 0.00053 0.00000 0.01403 0.01406 3.10917 D11 -1.07959 -0.00028 0.00000 -0.00555 -0.00554 -1.08513 D12 1.02090 -0.00027 0.00000 -0.00565 -0.00569 1.01521 D13 -1.03269 0.00061 0.00000 0.01936 0.01939 -1.01330 D14 1.07579 -0.00020 0.00000 -0.00022 -0.00020 1.07559 D15 -3.10690 -0.00019 0.00000 -0.00032 -0.00036 -3.10725 D16 1.03173 0.00051 0.00000 0.01614 0.01617 1.04791 D17 3.14021 -0.00030 0.00000 -0.00343 -0.00342 3.13679 D18 -1.04247 -0.00029 0.00000 -0.00353 -0.00358 -1.04605 D19 -3.09511 -0.00053 0.00000 -0.01403 -0.01406 -3.10917 D20 -1.02090 0.00027 0.00000 0.00565 0.00569 -1.01521 D21 1.07959 0.00028 0.00000 0.00555 0.00554 1.08513 D22 1.03269 -0.00061 0.00000 -0.01936 -0.01939 1.01330 D23 3.10690 0.00019 0.00000 0.00032 0.00036 3.10725 D24 -1.07579 0.00020 0.00000 0.00022 0.00020 -1.07559 D25 -1.03173 -0.00051 0.00000 -0.01614 -0.01617 -1.04791 D26 1.04247 0.00029 0.00000 0.00353 0.00358 1.04605 D27 -3.14021 0.00030 0.00000 0.00343 0.00342 -3.13679 Item Value Threshold Converged? Maximum Force 0.006131 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.084251 0.001800 NO RMS Displacement 0.018348 0.001200 NO Predicted change in Energy=-4.108414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.022566 -0.044584 -0.008845 2 6 0 0.007831 0.005198 1.982498 3 6 0 1.417069 0.003780 2.604746 4 6 0 1.644691 -1.268653 3.430341 5 6 0 1.641030 1.267629 3.444408 6 1 0 2.651303 1.284071 3.859660 7 1 0 1.511357 2.170320 2.842353 8 1 0 0.937178 1.315579 4.281218 9 1 0 2.655013 -1.286783 3.845402 10 1 0 0.940993 -1.327912 4.266556 11 1 0 1.517613 -2.164980 2.818309 12 1 0 2.147209 0.009335 1.793169 13 1 0 -0.555295 0.903788 2.217962 14 1 0 -0.576550 -0.866788 2.262067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.992020 0.000000 3 C 2.962741 1.540503 0.000000 4 C 3.994701 2.529477 1.533788 0.000000 5 C 4.033149 2.529477 1.533788 2.536323 0.000000 6 H 4.862193 3.485283 2.176531 2.777405 1.092408 7 H 3.905333 2.772669 2.181568 3.491423 1.092765 8 H 4.592516 2.804442 2.182125 2.811195 1.094513 9 H 4.829913 3.485283 2.176531 1.092408 2.777405 10 H 4.557357 2.804442 2.182125 1.094513 2.811195 11 H 3.837193 2.772669 2.181568 1.092765 3.491423 12 H 2.786444 2.147743 1.091692 2.136846 2.136846 13 H 2.488374 1.086287 2.202235 3.321039 2.541731 14 H 2.488374 1.086287 2.202235 2.541706 3.297170 6 7 8 9 10 6 H 0.000000 7 H 1.766304 0.000000 8 H 1.765482 1.769349 0.000000 9 H 2.570896 3.776985 3.148520 0.000000 10 H 3.148520 3.819855 2.643534 1.765482 0.000000 11 H 3.776985 4.335371 3.819855 1.766304 1.769349 12 H 2.479808 2.484945 3.059548 2.479808 3.059548 13 H 3.622438 2.503001 2.579549 4.213459 3.378773 14 H 4.194941 3.730966 3.336325 3.623030 2.556081 11 12 13 14 11 H 0.000000 12 H 2.484945 0.000000 13 H 3.751627 2.878198 0.000000 14 H 2.525911 2.899365 1.771253 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C2H1Br1),X(C2H8)] New FWG=C01 [X(C4H9Br1)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.536889 -0.000318 0.092390 2 6 0 0.259759 -0.031985 -0.767375 3 6 0 1.422011 -0.000094 0.243220 4 6 0 2.245815 1.283698 0.082812 5 6 0 2.297091 -1.252019 0.103860 6 1 0 3.102673 -1.246896 0.841671 7 1 0 1.711384 -2.162361 0.253398 8 1 0 2.755895 -1.304597 -0.888457 9 1 0 3.050698 1.323386 0.820336 10 1 0 2.702452 1.338306 -0.910394 11 1 0 1.623737 2.171975 0.217420 12 1 0 0.998064 -0.000316 1.249232 13 1 0 0.247639 -0.938111 -1.366380 14 1 0 0.250521 0.832150 -1.425558 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8521187 1.3065566 1.1861966 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7577564890 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.540246 0.545035 0.458141 0.448528 Ang= 114.60 deg. 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. SCF Done: E(RB3LYP) = -2732.04494306 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 35 -0.000009989 -0.000133337 0.000101212 2 6 0.000048852 0.000208399 0.000075788 3 6 0.000024992 -0.000256335 -0.000006372 4 6 0.000018158 -0.000087524 -0.000055772 5 6 -0.000300727 0.000069092 0.000101754 6 1 -0.000019178 -0.000062785 0.000014592 7 1 0.000016305 -0.000060215 0.000029918 8 1 0.000092937 0.000033402 -0.000066884 9 1 0.000000374 -0.000022271 -0.000001953 10 1 0.000089621 0.000053109 -0.000101398 11 1 0.000000197 0.000071343 0.000014117 12 1 0.000003956 0.000117256 -0.000020999 13 1 0.000057133 0.000035010 -0.000141343 14 1 -0.000022632 0.000034857 0.000057341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300727 RMS 0.000092178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150421 RMS 0.000062902 Search for a saddle point. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00360 0.00322 0.00411 0.03555 0.04325 Eigenvalues --- 0.04520 0.04774 0.04941 0.05169 0.05422 Eigenvalues --- 0.05445 0.05515 0.13134 0.14748 0.15828 Eigenvalues --- 0.15971 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16069 0.16797 0.16825 0.21944 0.26080 Eigenvalues --- 0.28784 0.29089 0.33298 0.33711 0.34254 Eigenvalues --- 0.34448 0.34484 0.34627 0.34629 0.35189 Eigenvalues --- 0.35269 Eigenvectors required to have negative eigenvalues: D2 D3 D1 D5 D8 1 0.34153 0.33993 0.33929 0.33015 0.32968 D6 D9 D4 D7 D13 1 0.32855 0.32808 0.32791 0.32744 -0.02172 RFO step: Lambda0=2.635631015D-05 Lambda=-1.17189274D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01392468 RMS(Int)= 0.00014311 Iteration 2 RMS(Cart)= 0.00015059 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76437 -0.00010 0.00000 0.00004 0.00004 3.76441 R2 2.91113 -0.00011 0.00000 -0.00003 -0.00003 2.91110 R3 2.05278 -0.00003 0.00000 -0.00002 -0.00002 2.05276 R4 2.05278 -0.00000 0.00000 -0.00001 -0.00001 2.05278 R5 2.89844 -0.00007 0.00000 -0.00006 -0.00006 2.89837 R6 2.89844 -0.00000 0.00000 -0.00003 -0.00003 2.89841 R7 2.06300 0.00002 0.00000 0.00001 0.00001 2.06301 R8 2.06435 -0.00000 0.00000 0.00001 0.00001 2.06436 R9 2.06833 -0.00014 0.00000 -0.00001 -0.00001 2.06832 R10 2.06503 -0.00007 0.00000 -0.00005 -0.00005 2.06498 R11 2.06435 -0.00001 0.00000 0.00000 0.00000 2.06435 R12 2.06503 -0.00007 0.00000 -0.00005 -0.00005 2.06498 R13 2.06833 -0.00011 0.00000 0.00001 0.00001 2.06834 A1 1.97904 0.00000 0.00000 -0.00005 -0.00005 1.97899 A2 1.81439 0.00001 0.00000 -0.00008 -0.00008 1.81431 A3 1.81439 -0.00005 0.00000 -0.00027 -0.00027 1.81412 A4 1.96864 0.00005 0.00000 0.00010 0.00010 1.96874 A5 1.96864 -0.00002 0.00000 -0.00004 -0.00004 1.96859 A6 1.90642 0.00001 0.00000 0.00033 0.00033 1.90675 A7 1.93258 0.00009 0.00000 0.00008 0.00008 1.93266 A8 1.93258 -0.00015 0.00000 -0.00012 -0.00012 1.93247 A9 1.88761 0.00002 0.00000 -0.00001 -0.00001 1.88760 A10 1.94685 0.00005 0.00000 0.00005 0.00005 1.94690 A11 1.88087 -0.00006 0.00000 -0.00006 -0.00006 1.88081 A12 1.88087 0.00005 0.00000 0.00005 0.00005 1.88091 A13 1.93429 0.00004 0.00000 0.00007 0.00007 1.93436 A14 1.93986 -0.00005 0.00000 -0.00010 -0.00010 1.93977 A15 1.94093 -0.00004 0.00000 0.00005 0.00005 1.94098 A16 1.87910 0.00001 0.00000 -0.00014 -0.00014 1.87896 A17 1.88256 0.00000 0.00000 0.00011 0.00011 1.88267 A18 1.88465 0.00004 0.00000 -0.00000 -0.00000 1.88465 A19 1.93429 -0.00008 0.00000 -0.00006 -0.00006 1.93423 A20 1.94093 -0.00000 0.00000 0.00010 0.00010 1.94103 A21 1.93986 0.00008 0.00000 0.00003 0.00003 1.93989 A22 1.88256 0.00004 0.00000 0.00013 0.00013 1.88269 A23 1.87910 -0.00002 0.00000 -0.00018 -0.00018 1.87892 A24 1.88465 -0.00002 0.00000 -0.00002 -0.00002 1.88463 D1 -2.02386 0.00015 0.00000 -0.02839 -0.02839 -2.05225 D2 2.09043 0.00013 0.00000 -0.02843 -0.02843 2.06201 D3 0.03329 0.00014 0.00000 -0.02841 -0.02841 0.00487 D4 2.20282 0.00010 0.00000 -0.02832 -0.02832 2.17451 D5 0.03393 0.00009 0.00000 -0.02836 -0.02836 0.00558 D6 -2.02321 0.00009 0.00000 -0.02834 -0.02834 -2.05156 D7 0.03264 0.00007 0.00000 -0.02880 -0.02880 0.00383 D8 -2.13625 0.00005 0.00000 -0.02885 -0.02885 -2.16510 D9 2.08979 0.00006 0.00000 -0.02883 -0.02883 2.06095 D10 3.10917 0.00004 0.00000 0.00007 0.00007 3.10924 D11 -1.08513 0.00004 0.00000 -0.00012 -0.00012 -1.08525 D12 1.01521 0.00003 0.00000 -0.00015 -0.00015 1.01506 D13 -1.01330 -0.00006 0.00000 0.00002 0.00002 -1.01328 D14 1.07559 -0.00006 0.00000 -0.00017 -0.00017 1.07542 D15 -3.10725 -0.00006 0.00000 -0.00020 -0.00020 -3.10746 D16 1.04791 0.00000 0.00000 0.00007 0.00007 1.04797 D17 3.13679 0.00000 0.00000 -0.00012 -0.00012 3.13667 D18 -1.04605 -0.00001 0.00000 -0.00015 -0.00015 -1.04620 D19 -3.10917 0.00001 0.00000 -0.00089 -0.00089 -3.11005 D20 -1.01521 -0.00000 0.00000 -0.00070 -0.00070 -1.01591 D21 1.08513 0.00003 0.00000 -0.00064 -0.00064 1.08449 D22 1.01330 -0.00003 0.00000 -0.00094 -0.00094 1.01235 D23 3.10725 -0.00004 0.00000 -0.00075 -0.00075 3.10650 D24 -1.07559 -0.00001 0.00000 -0.00070 -0.00070 -1.07629 D25 -1.04791 -0.00002 0.00000 -0.00093 -0.00093 -1.04884 D26 1.04605 -0.00003 0.00000 -0.00074 -0.00074 1.04531 D27 -3.13679 -0.00000 0.00000 -0.00069 -0.00069 -3.13748 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.072045 0.001800 NO RMS Displacement 0.013925 0.001200 NO Predicted change in Energy= 1.268797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.022619 -0.006459 -0.009282 2 6 0 0.007721 0.000791 1.982691 3 6 0 1.417027 0.000534 2.604747 4 6 0 1.643285 -1.268229 3.436281 5 6 0 1.642534 1.268096 3.438347 6 1 0 2.652576 1.284849 3.854150 7 1 0 1.514581 2.168080 2.831937 8 1 0 0.938393 1.321208 4.274606 9 1 0 2.653622 -1.285631 3.851346 10 1 0 0.939702 -1.322557 4.272924 11 1 0 1.514909 -2.167299 2.828605 12 1 0 2.147060 0.001343 1.793047 13 1 0 -0.564551 0.888355 2.237109 14 1 0 -0.567470 -0.883081 2.243335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.992042 0.000000 3 C 2.962696 1.540486 0.000000 4 C 4.011300 2.529507 1.533754 0.000000 5 C 4.016810 2.529350 1.533772 2.536326 0.000000 6 H 4.848737 3.485171 2.176477 2.776957 1.092409 7 H 3.876481 2.772903 2.181603 3.491421 1.092738 8 H 4.577449 2.804020 2.182132 2.811556 1.094516 9 H 4.843853 3.485333 2.176556 1.092411 2.777479 10 H 4.572794 2.804461 2.182022 1.094510 2.811045 11 H 3.866492 2.772688 2.181557 1.092739 3.491419 12 H 2.785983 2.147728 1.091698 2.136778 2.136872 13 H 2.488320 1.086276 2.202280 3.311104 2.541338 14 H 2.488163 1.086282 2.202186 2.541436 3.307527 6 7 8 9 10 6 H 0.000000 7 H 1.766365 0.000000 8 H 1.765369 1.769316 0.000000 9 H 2.570482 3.776868 3.149091 0.000000 10 H 3.147678 3.819879 2.643766 1.765393 0.000000 11 H 3.776686 4.335381 3.820075 1.766354 1.769325 12 H 2.480137 2.484769 3.059584 2.479818 3.059446 13 H 3.622420 2.512828 2.568578 4.205783 3.360870 14 H 4.202778 3.740451 3.354486 3.622593 2.565918 11 12 13 14 11 H 0.000000 12 H 2.484955 0.000000 13 H 3.743133 2.887355 0.000000 14 H 2.515564 2.890267 1.771450 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.536916 -0.000028 0.092438 2 6 0 0.259718 -0.004764 -0.767977 3 6 0 1.421946 0.000029 0.243111 4 6 0 2.267871 1.270452 0.091993 5 6 0 2.275224 -1.265861 0.095144 6 1 0 3.081053 -1.279402 0.832581 7 1 0 1.674015 -2.166958 0.238836 8 1 0 2.732868 -1.319770 -0.897640 9 1 0 3.073080 1.291066 0.829947 10 1 0 2.725854 1.323985 -0.900649 11 1 0 1.661219 2.168399 0.232500 12 1 0 0.997663 0.000117 1.248989 13 1 0 0.248710 -0.893518 -1.392470 14 1 0 0.249051 0.877911 -1.401049 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8510818 1.3065258 1.1861995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7558640075 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999979 -0.005897 0.000011 0.002608 Ang= -0.74 deg. 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. SCF Done: E(RB3LYP) = -2732.04492877 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 35 -0.000011347 -0.000012601 0.000081445 2 6 0.000051531 -0.000006401 0.000029313 3 6 0.000045722 -0.000013226 -0.000019540 4 6 -0.000133361 -0.000066256 0.000053438 5 6 -0.000143617 0.000056277 0.000076857 6 1 -0.000002825 -0.000010606 -0.000004170 7 1 0.000010872 -0.000056603 0.000010862 8 1 0.000084399 -0.000009046 -0.000086224 9 1 -0.000004612 0.000011869 -0.000009066 10 1 0.000084207 0.000007782 -0.000084408 11 1 0.000011342 0.000055315 0.000010535 12 1 0.000004137 0.000025003 -0.000011047 13 1 0.000011816 -0.000005843 -0.000042897 14 1 -0.000008263 0.000024336 -0.000005098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143617 RMS 0.000050558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120396 RMS 0.000030911 Search for a saddle point. Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00307 0.00320 0.00407 0.03559 0.04333 Eigenvalues --- 0.04520 0.04774 0.04879 0.05169 0.05414 Eigenvalues --- 0.05445 0.05515 0.13089 0.14765 0.15816 Eigenvalues --- 0.15971 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16080 0.16806 0.16831 0.21937 0.26063 Eigenvalues --- 0.28788 0.29089 0.33232 0.33797 0.34254 Eigenvalues --- 0.34448 0.34501 0.34627 0.34634 0.35189 Eigenvalues --- 0.35309 Eigenvectors required to have negative eigenvalues: D2 D1 D3 D8 D7 1 -0.34072 -0.34040 -0.33987 -0.32910 -0.32878 D5 D4 D9 D6 D15 1 -0.32878 -0.32846 -0.32825 -0.32793 0.01990 RFO step: Lambda0=6.384168718D-07 Lambda=-2.75941287D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236477 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76441 -0.00008 0.00000 -0.00057 -0.00057 3.76384 R2 2.91110 -0.00007 0.00000 -0.00019 -0.00019 2.91091 R3 2.05276 -0.00002 0.00000 -0.00005 -0.00005 2.05272 R4 2.05278 -0.00002 0.00000 -0.00004 -0.00004 2.05273 R5 2.89837 -0.00003 0.00000 -0.00007 -0.00007 2.89830 R6 2.89841 -0.00003 0.00000 -0.00009 -0.00009 2.89832 R7 2.06301 0.00001 0.00000 0.00002 0.00002 2.06303 R8 2.06436 -0.00001 0.00000 -0.00001 -0.00001 2.06435 R9 2.06832 -0.00012 0.00000 -0.00035 -0.00035 2.06797 R10 2.06498 -0.00005 0.00000 -0.00016 -0.00016 2.06482 R11 2.06435 -0.00000 0.00000 0.00001 0.00001 2.06436 R12 2.06498 -0.00005 0.00000 -0.00016 -0.00016 2.06482 R13 2.06834 -0.00012 0.00000 -0.00037 -0.00037 2.06796 A1 1.97899 0.00001 0.00000 0.00005 0.00005 1.97904 A2 1.81431 -0.00002 0.00000 -0.00024 -0.00024 1.81407 A3 1.81412 -0.00002 0.00000 -0.00005 -0.00005 1.81408 A4 1.96874 0.00002 0.00000 0.00005 0.00005 1.96879 A5 1.96859 0.00002 0.00000 0.00022 0.00022 1.96881 A6 1.90675 -0.00001 0.00000 -0.00008 -0.00008 1.90667 A7 1.93266 -0.00003 0.00000 -0.00037 -0.00037 1.93229 A8 1.93247 -0.00003 0.00000 -0.00018 -0.00018 1.93229 A9 1.88760 0.00002 0.00000 0.00014 0.00014 1.88774 A10 1.94690 0.00004 0.00000 0.00016 0.00016 1.94706 A11 1.88081 -0.00000 0.00000 0.00020 0.00020 1.88101 A12 1.88091 -0.00000 0.00000 0.00007 0.00007 1.88098 A13 1.93436 -0.00002 0.00000 -0.00023 -0.00023 1.93413 A14 1.93977 0.00001 0.00000 0.00020 0.00020 1.93997 A15 1.94098 -0.00003 0.00000 -0.00017 -0.00017 1.94081 A16 1.87896 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.88267 0.00002 0.00000 0.00001 0.00001 1.88268 A18 1.88465 0.00001 0.00000 0.00020 0.00020 1.88485 A19 1.93423 -0.00001 0.00000 -0.00006 -0.00006 1.93418 A20 1.94103 -0.00003 0.00000 -0.00021 -0.00021 1.94081 A21 1.93989 0.00001 0.00000 0.00004 0.00004 1.93993 A22 1.88269 0.00002 0.00000 0.00000 0.00000 1.88269 A23 1.87892 0.00000 0.00000 0.00002 0.00002 1.87894 A24 1.88463 0.00001 0.00000 0.00022 0.00022 1.88485 D1 -2.05225 0.00002 0.00000 -0.00501 -0.00501 -2.05726 D2 2.06201 0.00001 0.00000 -0.00483 -0.00483 2.05718 D3 0.00487 0.00002 0.00000 -0.00489 -0.00489 -0.00002 D4 2.17451 0.00003 0.00000 -0.00477 -0.00477 2.16974 D5 0.00558 0.00001 0.00000 -0.00459 -0.00459 0.00099 D6 -2.05156 0.00002 0.00000 -0.00465 -0.00465 -2.05621 D7 0.00383 0.00002 0.00000 -0.00488 -0.00488 -0.00105 D8 -2.16510 0.00000 0.00000 -0.00469 -0.00469 -2.16979 D9 2.06095 0.00001 0.00000 -0.00476 -0.00476 2.05620 D10 3.10924 0.00001 0.00000 0.00040 0.00040 3.10963 D11 -1.08525 0.00001 0.00000 0.00037 0.00037 -1.08488 D12 1.01506 0.00002 0.00000 0.00065 0.00065 1.01571 D13 -1.01328 -0.00002 0.00000 0.00001 0.00001 -1.01327 D14 1.07542 -0.00002 0.00000 -0.00001 -0.00001 1.07541 D15 -3.10746 -0.00001 0.00000 0.00026 0.00026 -3.10719 D16 1.04797 0.00000 0.00000 0.00031 0.00031 1.04828 D17 3.13667 0.00000 0.00000 0.00029 0.00029 3.13696 D18 -1.04620 0.00001 0.00000 0.00056 0.00056 -1.04564 D19 -3.11005 -0.00001 0.00000 0.00018 0.00018 -3.10987 D20 -1.01591 -0.00002 0.00000 0.00001 0.00001 -1.01590 D21 1.08449 -0.00001 0.00000 0.00017 0.00017 1.08466 D22 1.01235 0.00002 0.00000 0.00068 0.00068 1.01303 D23 3.10650 0.00001 0.00000 0.00050 0.00050 3.10700 D24 -1.07629 0.00002 0.00000 0.00066 0.00066 -1.07563 D25 -1.04884 -0.00000 0.00000 0.00029 0.00029 -1.04855 D26 1.04531 -0.00001 0.00000 0.00012 0.00012 1.04542 D27 -3.13748 -0.00000 0.00000 0.00028 0.00028 -3.13720 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012278 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy= 1.813042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.022545 0.000038 -0.008801 2 6 0 0.007952 -0.000024 1.982883 3 6 0 1.417233 -0.000006 2.604752 4 6 0 1.642779 -1.268193 3.437288 5 6 0 1.642741 1.268203 3.437279 6 1 0 2.652868 1.285342 3.852870 7 1 0 1.514726 2.167486 2.829994 8 1 0 0.938869 1.321940 4.273468 9 1 0 2.652990 -1.285372 3.852656 10 1 0 0.939073 -1.321864 4.273625 11 1 0 1.514599 -2.167493 2.830059 12 1 0 2.147305 0.000022 1.793071 13 1 0 -0.565843 0.885640 2.240375 14 1 0 -0.565829 -0.885720 2.240324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991738 0.000000 3 C 2.962400 1.540388 0.000000 4 C 4.013614 2.529072 1.533717 0.000000 5 C 4.013571 2.529072 1.533724 2.536396 0.000000 6 H 4.845937 3.484910 2.176399 2.777324 1.092412 7 H 3.870813 2.772375 2.181344 3.491289 1.092654 8 H 4.574374 2.803743 2.181968 2.811311 1.094319 9 H 4.845861 3.484881 2.176356 1.092406 2.777388 10 H 4.574562 2.803880 2.181990 1.094322 2.811240 11 H 3.870858 2.772294 2.181340 1.092656 3.491296 12 H 2.785919 2.147756 1.091710 2.136906 2.136887 13 H 2.487827 1.086252 2.202210 3.309019 2.541020 14 H 2.487834 1.086259 2.202234 2.541055 3.309060 6 7 8 9 10 6 H 0.000000 7 H 1.766302 0.000000 8 H 1.765229 1.769230 0.000000 9 H 2.570714 3.776733 3.148550 0.000000 10 H 3.148277 3.819818 2.643804 1.765236 0.000000 11 H 3.776754 4.334979 3.819821 1.766288 1.769237 12 H 2.480003 2.484606 3.059436 2.479888 3.059469 13 H 3.622154 2.513871 2.566707 4.204001 3.357372 14 H 4.204025 3.741456 3.357314 3.622172 2.566956 11 12 13 14 11 H 0.000000 12 H 2.484710 0.000000 13 H 3.741335 2.888870 0.000000 14 H 2.513744 2.888887 1.771360 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.536718 0.000001 0.092402 2 6 0 0.259714 0.000035 -0.767744 3 6 0 1.421835 0.000005 0.243329 4 6 0 2.271276 1.268180 0.093437 5 6 0 2.271218 -1.268216 0.093416 6 1 0 3.076905 -1.285363 0.830939 7 1 0 1.667126 -2.167490 0.235794 8 1 0 2.728724 -1.321962 -0.899224 9 1 0 3.076797 1.285351 0.831131 10 1 0 2.728988 1.321842 -0.899116 11 1 0 1.667189 2.167489 0.235636 12 1 0 0.997651 -0.000014 1.249260 13 1 0 0.248754 -0.885631 -1.396568 14 1 0 0.248738 0.885730 -1.396540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8514966 1.3068642 1.1864608 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7877352909 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001059 -0.000004 0.000442 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04492858 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 35 -0.000004605 -0.000000122 -0.000022142 2 6 -0.000002448 -0.000000878 0.000007794 3 6 -0.000011106 0.000003272 0.000010753 4 6 0.000003723 -0.000013549 0.000003364 5 6 0.000001032 0.000010143 0.000006609 6 1 -0.000000319 0.000000846 -0.000000892 7 1 0.000000787 -0.000002388 -0.000002097 8 1 0.000003195 -0.000001258 -0.000004436 9 1 0.000002336 -0.000002642 0.000004416 10 1 0.000003570 0.000003050 -0.000007442 11 1 0.000000619 0.000003351 -0.000001517 12 1 -0.000002276 -0.000003039 0.000000042 13 1 0.000000502 0.000000260 0.000002928 14 1 0.000004990 0.000002956 0.000002621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022142 RMS 0.000005806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022480 RMS 0.000004564 Search for a saddle point. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00316 0.00320 0.00404 0.03559 0.04340 Eigenvalues --- 0.04509 0.04702 0.04774 0.05169 0.05401 Eigenvalues --- 0.05445 0.05515 0.13046 0.14796 0.15777 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16109 0.16820 0.16928 0.21918 0.26055 Eigenvalues --- 0.28794 0.29089 0.33116 0.33880 0.34254 Eigenvalues --- 0.34448 0.34525 0.34627 0.34641 0.35189 Eigenvalues --- 0.35351 Eigenvectors required to have negative eigenvalues: D2 D3 D1 D5 D6 1 0.34242 0.33959 0.33547 0.33320 0.33036 D8 D9 D4 D7 D13 1 0.32983 0.32700 0.32624 0.32287 -0.02975 RFO step: Lambda0=1.719937727D-10 Lambda=-1.03724047D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011201 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76384 0.00002 0.00000 0.00015 0.00015 3.76398 R2 2.91091 0.00000 0.00000 0.00002 0.00002 2.91093 R3 2.05272 0.00000 0.00000 -0.00000 -0.00000 2.05272 R4 2.05273 -0.00000 0.00000 -0.00001 -0.00001 2.05272 R5 2.89830 0.00001 0.00000 0.00003 0.00003 2.89833 R6 2.89832 0.00001 0.00000 0.00002 0.00002 2.89834 R7 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R8 2.06435 0.00000 0.00000 0.00001 0.00001 2.06436 R9 2.06797 -0.00001 0.00000 -0.00002 -0.00002 2.06795 R10 2.06482 -0.00000 0.00000 -0.00001 -0.00001 2.06482 R11 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R12 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R13 2.06796 -0.00001 0.00000 -0.00001 -0.00001 2.06795 A1 1.97904 0.00001 0.00000 0.00006 0.00006 1.97910 A2 1.81407 -0.00000 0.00000 0.00001 0.00001 1.81408 A3 1.81408 -0.00000 0.00000 0.00000 0.00000 1.81408 A4 1.96879 -0.00000 0.00000 -0.00002 -0.00002 1.96877 A5 1.96881 -0.00001 0.00000 -0.00005 -0.00005 1.96876 A6 1.90667 0.00000 0.00000 0.00001 0.00001 1.90669 A7 1.93229 -0.00000 0.00000 0.00002 0.00002 1.93231 A8 1.93229 -0.00000 0.00000 0.00001 0.00001 1.93230 A9 1.88774 0.00000 0.00000 -0.00004 -0.00004 1.88771 A10 1.94706 0.00001 0.00000 0.00006 0.00006 1.94712 A11 1.88101 -0.00000 0.00000 -0.00005 -0.00005 1.88096 A12 1.88098 -0.00000 0.00000 -0.00001 -0.00001 1.88097 A13 1.93413 0.00001 0.00000 0.00006 0.00006 1.93419 A14 1.93997 -0.00001 0.00000 -0.00004 -0.00004 1.93992 A15 1.94081 -0.00000 0.00000 -0.00002 -0.00002 1.94079 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.88268 -0.00000 0.00000 0.00001 0.00001 1.88269 A18 1.88485 0.00000 0.00000 -0.00000 -0.00000 1.88485 A19 1.93418 0.00000 0.00000 0.00001 0.00001 1.93419 A20 1.94081 -0.00000 0.00000 -0.00002 -0.00002 1.94079 A21 1.93993 -0.00000 0.00000 -0.00000 -0.00000 1.93992 A22 1.88269 0.00000 0.00000 0.00000 0.00000 1.88270 A23 1.87894 0.00000 0.00000 0.00001 0.00001 1.87895 A24 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 D1 -2.05726 0.00000 0.00000 0.00016 0.00016 -2.05710 D2 2.05718 -0.00000 0.00000 0.00006 0.00006 2.05724 D3 -0.00002 -0.00000 0.00000 0.00009 0.00009 0.00008 D4 2.16974 0.00000 0.00000 0.00012 0.00012 2.16986 D5 0.00099 -0.00000 0.00000 0.00003 0.00003 0.00101 D6 -2.05621 -0.00000 0.00000 0.00005 0.00005 -2.05615 D7 -0.00105 0.00001 0.00000 0.00017 0.00017 -0.00088 D8 -2.16979 -0.00000 0.00000 0.00007 0.00007 -2.16973 D9 2.05620 0.00000 0.00000 0.00010 0.00010 2.05629 D10 3.10963 0.00000 0.00000 0.00018 0.00018 3.10982 D11 -1.08488 0.00000 0.00000 0.00019 0.00019 -1.08469 D12 1.01571 -0.00000 0.00000 0.00014 0.00014 1.01585 D13 -1.01327 0.00000 0.00000 0.00025 0.00025 -1.01301 D14 1.07541 0.00000 0.00000 0.00026 0.00026 1.07566 D15 -3.10719 -0.00000 0.00000 0.00021 0.00021 -3.10698 D16 1.04828 0.00000 0.00000 0.00024 0.00024 1.04853 D17 3.13696 0.00000 0.00000 0.00025 0.00025 3.13721 D18 -1.04564 0.00000 0.00000 0.00020 0.00020 -1.04544 D19 -3.10987 0.00000 0.00000 0.00001 0.00001 -3.10986 D20 -1.01590 0.00000 0.00000 0.00001 0.00001 -1.01589 D21 1.08466 0.00000 0.00000 -0.00000 -0.00000 1.08465 D22 1.01303 -0.00000 0.00000 -0.00006 -0.00006 1.01296 D23 3.10700 -0.00000 0.00000 -0.00006 -0.00006 3.10693 D24 -1.07563 -0.00000 0.00000 -0.00008 -0.00008 -1.07571 D25 -1.04855 0.00000 0.00000 -0.00003 -0.00003 -1.04858 D26 1.04542 -0.00000 0.00000 -0.00003 -0.00003 1.04539 D27 -3.13720 -0.00000 0.00000 -0.00005 -0.00005 -3.13725 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-5.100206D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R3 R(2,13) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,14) 1.0863 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5337 -DE/DX = 0.0 ! ! R6 R(3,5) 1.5337 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0924 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0943 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0943 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3905 -DE/DX = 0.0 ! ! A2 A(1,2,13) 103.9388 -DE/DX = 0.0 ! ! A3 A(1,2,14) 103.9389 -DE/DX = 0.0 ! ! A4 A(3,2,13) 112.8032 -DE/DX = 0.0 ! ! A5 A(3,2,14) 112.8047 -DE/DX = 0.0 ! ! A6 A(13,2,14) 109.2443 -DE/DX = 0.0 ! ! A7 A(2,3,4) 110.7122 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.7118 -DE/DX = 0.0 ! ! A9 A(2,3,12) 108.1597 -DE/DX = 0.0 ! ! A10 A(4,3,5) 111.5585 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.774 -DE/DX = 0.0 ! ! A12 A(5,3,12) 107.7721 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.8177 -DE/DX = 0.0 ! ! A14 A(3,4,10) 111.1518 -DE/DX = 0.0 ! ! A15 A(3,4,11) 111.2004 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.6562 -DE/DX = 0.0 ! ! A17 A(9,4,11) 107.8695 -DE/DX = 0.0 ! ! A18 A(10,4,11) 107.9941 -DE/DX = 0.0 ! ! A19 A(3,5,6) 110.8201 -DE/DX = 0.0 ! ! A20 A(3,5,7) 111.2003 -DE/DX = 0.0 ! ! A21 A(3,5,8) 111.1497 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8703 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.6553 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.9939 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -117.8722 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) 117.8678 -DE/DX = 0.0 ! ! D3 D(1,2,3,12) -0.0009 -DE/DX = 0.0 ! ! D4 D(13,2,3,4) 124.3168 -DE/DX = 0.0 ! ! D5 D(13,2,3,5) 0.0567 -DE/DX = 0.0 ! ! D6 D(13,2,3,12) -117.812 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) -0.0599 -DE/DX = 0.0 ! ! D8 D(14,2,3,5) -124.32 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) 117.8114 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 178.1689 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) -62.1589 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 58.196 -DE/DX = 0.0 ! ! D13 D(5,3,4,9) -58.056 -DE/DX = 0.0 ! ! D14 D(5,3,4,10) 61.6162 -DE/DX = 0.0 ! ! D15 D(5,3,4,11) -178.0289 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 60.0623 -DE/DX = 0.0 ! ! D17 D(12,3,4,10) 179.7345 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -59.9106 -DE/DX = 0.0 ! ! D19 D(2,3,5,6) -178.1824 -DE/DX = 0.0 ! ! D20 D(2,3,5,7) -58.2068 -DE/DX = 0.0 ! ! D21 D(2,3,5,8) 62.1463 -DE/DX = 0.0 ! ! D22 D(4,3,5,6) 58.0422 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) 178.0178 -DE/DX = 0.0 ! ! D24 D(4,3,5,8) -61.6291 -DE/DX = 0.0 ! ! D25 D(12,3,5,6) -60.0773 -DE/DX = 0.0 ! ! D26 D(12,3,5,7) 59.8984 -DE/DX = 0.0 ! ! D27 D(12,3,5,8) -179.7486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.022545 0.000038 -0.008801 2 6 0 0.007952 -0.000024 1.982883 3 6 0 1.417233 -0.000006 2.604752 4 6 0 1.642779 -1.268193 3.437288 5 6 0 1.642741 1.268203 3.437279 6 1 0 2.652868 1.285342 3.852870 7 1 0 1.514726 2.167486 2.829994 8 1 0 0.938869 1.321940 4.273468 9 1 0 2.652990 -1.285372 3.852656 10 1 0 0.939073 -1.321864 4.273625 11 1 0 1.514599 -2.167493 2.830059 12 1 0 2.147305 0.000022 1.793071 13 1 0 -0.565843 0.885640 2.240375 14 1 0 -0.565829 -0.885720 2.240324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991738 0.000000 3 C 2.962400 1.540388 0.000000 4 C 4.013614 2.529072 1.533717 0.000000 5 C 4.013571 2.529072 1.533724 2.536396 0.000000 6 H 4.845937 3.484910 2.176399 2.777324 1.092412 7 H 3.870813 2.772375 2.181344 3.491289 1.092654 8 H 4.574374 2.803743 2.181968 2.811311 1.094319 9 H 4.845861 3.484881 2.176356 1.092406 2.777388 10 H 4.574562 2.803880 2.181990 1.094322 2.811240 11 H 3.870858 2.772294 2.181340 1.092656 3.491296 12 H 2.785919 2.147756 1.091710 2.136906 2.136887 13 H 2.487827 1.086252 2.202210 3.309019 2.541020 14 H 2.487834 1.086259 2.202234 2.541055 3.309060 6 7 8 9 10 6 H 0.000000 7 H 1.766302 0.000000 8 H 1.765229 1.769230 0.000000 9 H 2.570714 3.776733 3.148550 0.000000 10 H 3.148277 3.819818 2.643804 1.765236 0.000000 11 H 3.776754 4.334979 3.819821 1.766288 1.769237 12 H 2.480003 2.484606 3.059436 2.479888 3.059469 13 H 3.622154 2.513871 2.566707 4.204001 3.357372 14 H 4.204025 3.741456 3.357314 3.622172 2.566956 11 12 13 14 11 H 0.000000 12 H 2.484710 0.000000 13 H 3.741335 2.888870 0.000000 14 H 2.513744 2.888887 1.771360 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.536718 0.000001 0.092402 2 6 0 0.259714 0.000035 -0.767744 3 6 0 1.421835 0.000005 0.243329 4 6 0 2.271276 1.268180 0.093437 5 6 0 2.271218 -1.268216 0.093416 6 1 0 3.076905 -1.285363 0.830939 7 1 0 1.667126 -2.167490 0.235794 8 1 0 2.728724 -1.321962 -0.899224 9 1 0 3.076797 1.285351 0.831131 10 1 0 2.728988 1.321842 -0.899116 11 1 0 1.667189 2.167489 0.235636 12 1 0 0.997651 -0.000014 1.249260 13 1 0 0.248754 -0.885631 -1.396568 14 1 0 0.248738 0.885730 -1.396540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8514966 1.3068642 1.1864608 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80284 -62.45725 -56.27700 -56.27315 -56.27313 Alpha occ. eigenvalues -- -10.22720 -10.19233 -10.16971 -10.16970 -8.67585 Alpha occ. eigenvalues -- -6.50674 -6.49443 -6.49432 -2.61699 -2.61352 Alpha occ. eigenvalues -- -2.61342 -2.60364 -2.60364 -0.83565 -0.77592 Alpha occ. eigenvalues -- -0.69922 -0.67097 -0.58308 -0.47034 -0.46869 Alpha occ. eigenvalues -- -0.45330 -0.40483 -0.39514 -0.38777 -0.35737 Alpha occ. eigenvalues -- -0.35136 -0.33798 -0.27760 -0.27697 Alpha virt. eigenvalues -- -0.02715 0.00281 0.02093 0.02389 0.02493 Alpha virt. eigenvalues -- 0.04709 0.05170 0.05834 0.06327 0.06341 Alpha virt. eigenvalues -- 0.07522 0.07976 0.08796 0.09219 0.09601 Alpha virt. eigenvalues -- 0.10949 0.11624 0.13546 0.14162 0.15502 Alpha virt. eigenvalues -- 0.17051 0.17413 0.18302 0.19009 0.20258 Alpha virt. eigenvalues -- 0.21696 0.21772 0.23971 0.25410 0.26284 Alpha virt. eigenvalues -- 0.26474 0.27640 0.31999 0.34145 0.34440 Alpha virt. eigenvalues -- 0.36562 0.37436 0.38474 0.39092 0.40045 Alpha virt. eigenvalues -- 0.40866 0.43592 0.44866 0.45278 0.45303 Alpha virt. eigenvalues -- 0.49237 0.50026 0.51118 0.53181 0.56016 Alpha virt. eigenvalues -- 0.57346 0.58660 0.59859 0.60346 0.61821 Alpha virt. eigenvalues -- 0.62445 0.63959 0.64583 0.67048 0.69356 Alpha virt. eigenvalues -- 0.72203 0.72386 0.73162 0.74185 0.78840 Alpha virt. eigenvalues -- 0.82272 0.85228 0.89274 0.91681 0.92487 Alpha virt. eigenvalues -- 0.99318 1.03178 1.05904 1.08382 1.10057 Alpha virt. eigenvalues -- 1.12971 1.16407 1.19143 1.19767 1.24087 Alpha virt. eigenvalues -- 1.25178 1.30995 1.31171 1.33183 1.37356 Alpha virt. eigenvalues -- 1.41518 1.46112 1.46473 1.46715 1.62310 Alpha virt. eigenvalues -- 1.70786 1.74138 1.77805 1.84146 1.85205 Alpha virt. eigenvalues -- 1.85876 1.86889 1.90139 1.91583 1.91943 Alpha virt. eigenvalues -- 1.93998 1.97329 1.99646 2.02214 2.04106 Alpha virt. eigenvalues -- 2.06536 2.12597 2.16041 2.16735 2.22955 Alpha virt. eigenvalues -- 2.24175 2.24969 2.26431 2.27948 2.28617 Alpha virt. eigenvalues -- 2.33341 2.34948 2.38127 2.38464 2.39962 Alpha virt. eigenvalues -- 2.44459 2.51578 2.63207 2.67302 2.69110 Alpha virt. eigenvalues -- 2.69156 2.71924 2.75062 2.80806 2.86259 Alpha virt. eigenvalues -- 2.90753 2.95459 3.04156 3.04520 3.08760 Alpha virt. eigenvalues -- 3.22124 3.22832 3.28443 3.29008 3.36113 Alpha virt. eigenvalues -- 3.39420 3.40367 3.43867 3.46857 3.50935 Alpha virt. eigenvalues -- 3.58304 3.58687 3.60166 3.62149 3.65037 Alpha virt. eigenvalues -- 3.68093 3.68993 3.76113 3.81455 3.89317 Alpha virt. eigenvalues -- 4.19099 4.21679 4.23672 4.24114 4.26159 Alpha virt. eigenvalues -- 4.32569 4.45207 4.54365 6.22357 6.22404 Alpha virt. eigenvalues -- 6.30515 6.30587 6.35063 6.79552 7.58625 Alpha virt. eigenvalues -- 7.58827 7.73227 23.82067 23.92361 23.99886 Alpha virt. eigenvalues -- 24.02348 48.00856 289.79485 289.79742 289.97883 Alpha virt. eigenvalues -- 1020.81810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.972492 0.221615 -0.012871 -0.005528 -0.005526 -0.000904 2 C 0.221615 5.238049 0.125481 -0.013187 -0.013199 0.019465 3 C -0.012871 0.125481 4.893429 0.277009 0.277010 -0.042275 4 C -0.005528 -0.013187 0.277009 5.145597 -0.104638 -0.012342 5 C -0.005526 -0.013199 0.277010 -0.104638 5.145600 0.413040 6 H -0.000904 0.019465 -0.042275 -0.012342 0.413040 0.565739 7 H 0.000457 -0.007456 -0.034772 0.019192 0.403092 -0.024609 8 H 0.001076 -0.024865 -0.008264 -0.021520 0.424566 -0.031903 9 H -0.000904 0.019464 -0.042269 0.413044 -0.012350 0.002693 10 H 0.001075 -0.024864 -0.008262 0.424561 -0.021513 -0.000258 11 H 0.000457 -0.007450 -0.034790 0.403096 0.019192 0.000066 12 H -0.000915 -0.054773 0.466080 -0.052390 -0.052397 -0.006483 13 H -0.042368 0.432917 -0.069424 -0.010605 0.018138 0.000483 14 H -0.042370 0.432918 -0.069430 0.018142 -0.010601 -0.000442 7 8 9 10 11 12 1 Br 0.000457 0.001076 -0.000904 0.001075 0.000457 -0.000915 2 C -0.007456 -0.024865 0.019464 -0.024864 -0.007450 -0.054773 3 C -0.034772 -0.008264 -0.042269 -0.008262 -0.034790 0.466080 4 C 0.019192 -0.021520 0.413044 0.424561 0.403096 -0.052390 5 C 0.403092 0.424566 -0.012350 -0.021513 0.019192 -0.052397 6 H -0.024609 -0.031903 0.002693 -0.000258 0.000066 -0.006483 7 H 0.556475 -0.032414 0.000066 -0.000255 -0.000367 -0.006547 8 H -0.032414 0.561712 -0.000258 0.003799 -0.000255 0.007853 9 H 0.000066 -0.000258 0.565736 -0.031903 -0.024609 -0.006487 10 H -0.000255 0.003799 -0.031903 0.561710 -0.032414 0.007853 11 H -0.000367 -0.000255 -0.024609 -0.032414 0.556484 -0.006543 12 H -0.006547 0.007853 -0.006487 0.007853 -0.006543 0.603177 13 H 0.000031 0.001457 -0.000442 0.000519 0.000288 0.004197 14 H 0.000288 0.000519 0.000483 0.001456 0.000031 0.004196 13 14 1 Br -0.042368 -0.042370 2 C 0.432917 0.432918 3 C -0.069424 -0.069430 4 C -0.010605 0.018142 5 C 0.018138 -0.010601 6 H 0.000483 -0.000442 7 H 0.000031 0.000288 8 H 0.001457 0.000519 9 H -0.000442 0.000483 10 H 0.000519 0.001456 11 H 0.000288 0.000031 12 H 0.004197 0.004196 13 H 0.559784 -0.039033 14 H -0.039033 0.559784 Mulliken charges: 1 1 Br -0.085786 2 C -0.344117 3 C 0.283348 4 C -0.480430 5 C -0.480414 6 H 0.117732 7 H 0.126820 8 H 0.118498 9 H 0.117737 10 H 0.118498 11 H 0.126815 12 H 0.093180 13 H 0.144059 14 H 0.144059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.085786 2 C -0.055999 3 C 0.376528 4 C -0.117380 5 C -0.117364 Electronic spatial extent (au): = 986.8999 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2067 Y= 0.0000 Z= -0.5859 Tot= 2.2832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0673 YY= -46.3272 ZZ= -45.1063 XY= 0.0000 XZ= -0.2703 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9004 YY= -0.1602 ZZ= 1.0606 XY= 0.0000 XZ= -0.2703 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.9325 YYY= 0.0003 ZZZ= 1.4584 XYY= -15.9884 XXY= -0.0002 XXZ= 5.2495 XZZ= -14.0540 YZZ= 0.0000 YYZ= -0.0647 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2221 YYYY= -240.4529 ZZZZ= -113.3832 XXXY= -0.0003 XXXZ= -6.3124 YYYX= 0.0002 YYYZ= -0.0009 ZZZX= -5.0438 ZZZY= 0.0004 XXYY= -197.7052 XXZZ= -163.7230 YYZZ= -58.4818 XXYZ= -0.0005 YYXZ= -0.9136 ZZXY= 0.0002 N-N= 3.217877352909D+02 E-N=-7.162345383753D+03 KE= 2.728428916564D+03 B after Tr= -0.042448 -0.000055 0.016915 Rot= 0.999993 0.000006 -0.003658 0.000004 Ang= 0.42 deg. Final structure in terms of initial Z-matrix: Br C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,4,D2,0 H,5,B5,3,A4,4,D3,0 H,5,B6,3,A5,6,D4,0 H,5,B7,3,A6,6,D5,0 H,4,B8,3,A7,8,D6,0 H,4,B9,3,A8,9,D7,0 H,4,B10,3,A9,9,D8,0 H,3,B11,2,A10,4,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 Variables: B1=1.99173757 B2=1.54038751 B3=1.53371656 B4=1.53372427 B5=1.09241247 B6=1.09265407 B7=1.09431927 B8=1.09240602 B9=1.09432231 B10=1.09265628 B11=1.09170962 B12=1.08625215 B13=1.08625943 A1=113.3904876 A2=110.7122485 A3=110.71180738 A4=110.82013987 A5=111.20028789 A6=111.14965192 A7=110.81765541 A8=111.15181058 A9=111.20038878 A10=108.15971161 A11=103.93875807 A12=103.93888003 D1=-117.8721641 D2=-124.26007762 D3=58.04217718 D4=119.9756256 D5=-119.6713041 D6=-82.54155973 D7=119.6721998 D8=-119.97292717 D9=117.87126391 D10=122.84950979 D11=-122.85142759 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\FTS\RB3LYP\6-311+G(2d,p)\C4H9Br1\BESSELMAN\08-Sep -2022\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Co nnectivity FREQ\\C4H9Br 1-bromo-2-methylpropane (Cs)\\0,1\Br,0.0225452 896,0.0000382891,-0.0088011593\C,0.0079522947,-0.0000237999,1.98288294 73\C,1.4172331413,-0.0000057966,2.6047520469\C,1.6427788392,-1.2681930 075,3.4372884291\C,1.6427413731,1.2682033923,3.4372792994\H,2.65286777 41,1.2853418535,3.852870358\H,1.5147257341,2.167486412,2.8299943949\H, 0.9388692944,1.3219396919,4.2734677763\H,2.6529895752,-1.2853720956,3. 8526558065\H,0.9390725125,-1.321864026,4.2736245677\H,1.5145986201,-2. 1674930462,2.8300594669\H,2.1473045062,0.0000223587,1.7930712622\H,-0. 5658430588,0.8856401018,2.2403748561\H,-0.5658294155,-0.8857203229,2.2 403237317\\Version=ES64L-G16RevC.01\State=1-A\HF=-2732.0449286\RMSD=5. 160e-09\RMSF=5.806e-06\Dipole=0.1605347,-0.0000212,0.8838059\Quadrupol e=0.3702252,-0.1191379,-0.2510873,0.0000825,-0.6894115,-0.0000494\PG=C 01 [X(C4H9Br1)]\\@ The archive entry for this job was punched. THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 47 minutes 3.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 10.6 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 8 09:35:18 2022. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=1,140=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" ----------------------------------- C4H9Br 1-bromo-2-methylpropane (Cs) ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Br,0,0.0225452896,0.0000382891,-0.0088011593 C,0,0.0079522947,-0.0000237999,1.9828829473 C,0,1.4172331413,-0.0000057966,2.6047520469 C,0,1.6427788392,-1.2681930075,3.4372884291 C,0,1.6427413731,1.2682033923,3.4372792994 H,0,2.6528677741,1.2853418535,3.852870358 H,0,1.5147257341,2.167486412,2.8299943949 H,0,0.9388692944,1.3219396919,4.2734677763 H,0,2.6529895752,-1.2853720956,3.8526558065 H,0,0.9390725125,-1.321864026,4.2736245677 H,0,1.5145986201,-2.1674930462,2.8300594669 H,0,2.1473045062,0.0000223587,1.7930712622 H,0,-0.5658430588,0.8856401018,2.2403748561 H,0,-0.5658294155,-0.8857203229,2.2403237317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9917 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5404 calculate D2E/DX2 analytically ! ! R3 R(2,13) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,14) 1.0863 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5337 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.5337 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0943 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0927 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 113.3905 calculate D2E/DX2 analytically ! ! A2 A(1,2,13) 103.9388 calculate D2E/DX2 analytically ! ! A3 A(1,2,14) 103.9389 calculate D2E/DX2 analytically ! ! A4 A(3,2,13) 112.8032 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 112.8047 calculate D2E/DX2 analytically ! ! A6 A(13,2,14) 109.2443 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 110.7122 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 110.7118 calculate D2E/DX2 analytically ! ! A9 A(2,3,12) 108.1597 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 111.5585 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 107.774 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 107.7721 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.8177 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.1518 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 111.2004 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 107.6562 calculate D2E/DX2 analytically ! ! A17 A(9,4,11) 107.8695 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 107.9941 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 110.8201 calculate D2E/DX2 analytically ! ! A20 A(3,5,7) 111.2003 calculate D2E/DX2 analytically ! ! A21 A(3,5,8) 111.1497 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 107.8703 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 107.6553 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.9939 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -117.8722 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) 117.8678 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,12) -0.0009 calculate D2E/DX2 analytically ! ! D4 D(13,2,3,4) 124.3168 calculate D2E/DX2 analytically ! ! D5 D(13,2,3,5) 0.0567 calculate D2E/DX2 analytically ! ! D6 D(13,2,3,12) -117.812 calculate D2E/DX2 analytically ! ! D7 D(14,2,3,4) -0.0599 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,5) -124.32 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,12) 117.8114 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 178.1689 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) -62.1589 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 58.196 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,9) -58.056 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,10) 61.6162 calculate D2E/DX2 analytically ! ! D15 D(5,3,4,11) -178.0289 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,9) 60.0623 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,10) 179.7345 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -59.9106 calculate D2E/DX2 analytically ! ! D19 D(2,3,5,6) -178.1824 calculate D2E/DX2 analytically ! ! D20 D(2,3,5,7) -58.2068 calculate D2E/DX2 analytically ! ! D21 D(2,3,5,8) 62.1463 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,6) 58.0422 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) 178.0178 calculate D2E/DX2 analytically ! ! D24 D(4,3,5,8) -61.6291 calculate D2E/DX2 analytically ! ! D25 D(12,3,5,6) -60.0773 calculate D2E/DX2 analytically ! ! D26 D(12,3,5,7) 59.8984 calculate D2E/DX2 analytically ! ! D27 D(12,3,5,8) -179.7486 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.022545 0.000038 -0.008801 2 6 0 0.007952 -0.000024 1.982883 3 6 0 1.417233 -0.000006 2.604752 4 6 0 1.642779 -1.268193 3.437288 5 6 0 1.642741 1.268203 3.437279 6 1 0 2.652868 1.285342 3.852870 7 1 0 1.514726 2.167486 2.829994 8 1 0 0.938869 1.321940 4.273468 9 1 0 2.652990 -1.285372 3.852656 10 1 0 0.939073 -1.321864 4.273625 11 1 0 1.514599 -2.167493 2.830059 12 1 0 2.147305 0.000022 1.793071 13 1 0 -0.565843 0.885640 2.240375 14 1 0 -0.565829 -0.885720 2.240324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 C 1.991738 0.000000 3 C 2.962400 1.540388 0.000000 4 C 4.013614 2.529072 1.533717 0.000000 5 C 4.013571 2.529072 1.533724 2.536396 0.000000 6 H 4.845937 3.484910 2.176399 2.777324 1.092412 7 H 3.870813 2.772375 2.181344 3.491289 1.092654 8 H 4.574374 2.803743 2.181968 2.811311 1.094319 9 H 4.845861 3.484881 2.176356 1.092406 2.777388 10 H 4.574562 2.803880 2.181990 1.094322 2.811240 11 H 3.870858 2.772294 2.181340 1.092656 3.491296 12 H 2.785919 2.147756 1.091710 2.136906 2.136887 13 H 2.487827 1.086252 2.202210 3.309019 2.541020 14 H 2.487834 1.086259 2.202234 2.541055 3.309060 6 7 8 9 10 6 H 0.000000 7 H 1.766302 0.000000 8 H 1.765229 1.769230 0.000000 9 H 2.570714 3.776733 3.148550 0.000000 10 H 3.148277 3.819818 2.643804 1.765236 0.000000 11 H 3.776754 4.334979 3.819821 1.766288 1.769237 12 H 2.480003 2.484606 3.059436 2.479888 3.059469 13 H 3.622154 2.513871 2.566707 4.204001 3.357372 14 H 4.204025 3.741456 3.357314 3.622172 2.566956 11 12 13 14 11 H 0.000000 12 H 2.484710 0.000000 13 H 3.741335 2.888870 0.000000 14 H 2.513744 2.888887 1.771360 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.536718 0.000001 0.092402 2 6 0 0.259714 0.000035 -0.767744 3 6 0 1.421835 0.000005 0.243329 4 6 0 2.271276 1.268180 0.093437 5 6 0 2.271218 -1.268216 0.093416 6 1 0 3.076905 -1.285363 0.830939 7 1 0 1.667126 -2.167490 0.235794 8 1 0 2.728724 -1.321962 -0.899224 9 1 0 3.076797 1.285351 0.831131 10 1 0 2.728988 1.321842 -0.899116 11 1 0 1.667189 2.167489 0.235636 12 1 0 0.997651 -0.000014 1.249260 13 1 0 0.248754 -0.885631 -1.396568 14 1 0 0.248738 0.885730 -1.396540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8514966 1.3068642 1.1864608 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 340 primitive gaussians, 227 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.7877352909 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.05D-05 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "/scratch/webmo-13362/726590/Gau-21276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2732.04492858 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 215 NOA= 34 NOB= 34 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.48601286D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 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 canonical form, NReq=282235415. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.37D-14 2.22D-09 XBig12= 6.55D+01 3.23D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.37D-14 2.22D-09 XBig12= 7.98D+00 5.47D-01. 42 vectors produced by pass 2 Test12= 1.37D-14 2.22D-09 XBig12= 2.19D-01 9.17D-02. 42 vectors produced by pass 3 Test12= 1.37D-14 2.22D-09 XBig12= 1.28D-03 5.03D-03. 42 vectors produced by pass 4 Test12= 1.37D-14 2.22D-09 XBig12= 4.08D-06 2.80D-04. 22 vectors produced by pass 5 Test12= 1.37D-14 2.22D-09 XBig12= 5.00D-09 1.13D-05. 6 vectors produced by pass 6 Test12= 1.37D-14 2.22D-09 XBig12= 6.00D-12 3.64D-07. 3 vectors produced by pass 7 Test12= 1.37D-14 2.22D-09 XBig12= 1.00D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 241 with 45 vectors. Isotropic polarizability for W= 0.000000 72.20 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80284 -62.45725 -56.27700 -56.27315 -56.27312 Alpha occ. eigenvalues -- -10.22720 -10.19233 -10.16971 -10.16970 -8.67585 Alpha occ. eigenvalues -- -6.50674 -6.49443 -6.49432 -2.61699 -2.61352 Alpha occ. eigenvalues -- -2.61342 -2.60364 -2.60364 -0.83565 -0.77592 Alpha occ. eigenvalues -- -0.69922 -0.67097 -0.58308 -0.47034 -0.46869 Alpha occ. eigenvalues -- -0.45330 -0.40483 -0.39514 -0.38777 -0.35737 Alpha occ. eigenvalues -- -0.35136 -0.33798 -0.27760 -0.27697 Alpha virt. eigenvalues -- -0.02715 0.00281 0.02093 0.02389 0.02493 Alpha virt. eigenvalues -- 0.04709 0.05170 0.05834 0.06327 0.06341 Alpha virt. eigenvalues -- 0.07522 0.07976 0.08796 0.09219 0.09601 Alpha virt. eigenvalues -- 0.10949 0.11624 0.13546 0.14162 0.15502 Alpha virt. eigenvalues -- 0.17051 0.17413 0.18302 0.19009 0.20258 Alpha virt. eigenvalues -- 0.21696 0.21772 0.23971 0.25410 0.26284 Alpha virt. eigenvalues -- 0.26474 0.27640 0.31999 0.34145 0.34440 Alpha virt. eigenvalues -- 0.36562 0.37436 0.38474 0.39092 0.40045 Alpha virt. eigenvalues -- 0.40866 0.43592 0.44866 0.45278 0.45303 Alpha virt. eigenvalues -- 0.49237 0.50026 0.51118 0.53181 0.56016 Alpha virt. eigenvalues -- 0.57346 0.58660 0.59859 0.60346 0.61821 Alpha virt. eigenvalues -- 0.62445 0.63959 0.64583 0.67048 0.69356 Alpha virt. eigenvalues -- 0.72203 0.72386 0.73162 0.74185 0.78840 Alpha virt. eigenvalues -- 0.82272 0.85228 0.89274 0.91681 0.92487 Alpha virt. eigenvalues -- 0.99318 1.03178 1.05904 1.08382 1.10057 Alpha virt. eigenvalues -- 1.12971 1.16407 1.19143 1.19767 1.24087 Alpha virt. eigenvalues -- 1.25178 1.30995 1.31171 1.33183 1.37356 Alpha virt. eigenvalues -- 1.41518 1.46112 1.46473 1.46715 1.62310 Alpha virt. eigenvalues -- 1.70786 1.74138 1.77805 1.84146 1.85205 Alpha virt. eigenvalues -- 1.85876 1.86889 1.90139 1.91583 1.91943 Alpha virt. eigenvalues -- 1.93998 1.97329 1.99646 2.02214 2.04106 Alpha virt. eigenvalues -- 2.06536 2.12597 2.16041 2.16735 2.22955 Alpha virt. eigenvalues -- 2.24175 2.24969 2.26431 2.27948 2.28617 Alpha virt. eigenvalues -- 2.33341 2.34948 2.38127 2.38464 2.39962 Alpha virt. eigenvalues -- 2.44459 2.51578 2.63207 2.67302 2.69110 Alpha virt. eigenvalues -- 2.69156 2.71924 2.75062 2.80806 2.86259 Alpha virt. eigenvalues -- 2.90753 2.95459 3.04156 3.04520 3.08760 Alpha virt. eigenvalues -- 3.22124 3.22832 3.28443 3.29008 3.36113 Alpha virt. eigenvalues -- 3.39420 3.40367 3.43867 3.46857 3.50935 Alpha virt. eigenvalues -- 3.58304 3.58687 3.60166 3.62149 3.65037 Alpha virt. eigenvalues -- 3.68093 3.68993 3.76113 3.81455 3.89317 Alpha virt. eigenvalues -- 4.19099 4.21679 4.23672 4.24114 4.26159 Alpha virt. eigenvalues -- 4.32569 4.45207 4.54365 6.22357 6.22404 Alpha virt. eigenvalues -- 6.30515 6.30587 6.35063 6.79552 7.58625 Alpha virt. eigenvalues -- 7.58827 7.73227 23.82067 23.92361 23.99886 Alpha virt. eigenvalues -- 24.02348 48.00856 289.79485 289.79742 289.97883 Alpha virt. eigenvalues -- 1020.81810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.972492 0.221615 -0.012871 -0.005528 -0.005526 -0.000904 2 C 0.221615 5.238049 0.125481 -0.013187 -0.013199 0.019465 3 C -0.012871 0.125481 4.893429 0.277009 0.277010 -0.042275 4 C -0.005528 -0.013187 0.277009 5.145597 -0.104637 -0.012342 5 C -0.005526 -0.013199 0.277010 -0.104637 5.145600 0.413039 6 H -0.000904 0.019465 -0.042275 -0.012342 0.413039 0.565739 7 H 0.000457 -0.007456 -0.034772 0.019192 0.403092 -0.024609 8 H 0.001076 -0.024865 -0.008264 -0.021520 0.424566 -0.031903 9 H -0.000904 0.019464 -0.042269 0.413044 -0.012350 0.002693 10 H 0.001075 -0.024864 -0.008262 0.424561 -0.021513 -0.000258 11 H 0.000457 -0.007450 -0.034790 0.403096 0.019192 0.000066 12 H -0.000915 -0.054773 0.466080 -0.052390 -0.052397 -0.006483 13 H -0.042368 0.432917 -0.069424 -0.010605 0.018138 0.000483 14 H -0.042370 0.432918 -0.069430 0.018142 -0.010601 -0.000442 7 8 9 10 11 12 1 Br 0.000457 0.001076 -0.000904 0.001075 0.000457 -0.000915 2 C -0.007456 -0.024865 0.019464 -0.024864 -0.007450 -0.054773 3 C -0.034772 -0.008264 -0.042269 -0.008262 -0.034790 0.466080 4 C 0.019192 -0.021520 0.413044 0.424561 0.403096 -0.052390 5 C 0.403092 0.424566 -0.012350 -0.021513 0.019192 -0.052397 6 H -0.024609 -0.031903 0.002693 -0.000258 0.000066 -0.006483 7 H 0.556475 -0.032414 0.000066 -0.000255 -0.000367 -0.006547 8 H -0.032414 0.561712 -0.000258 0.003799 -0.000255 0.007853 9 H 0.000066 -0.000258 0.565736 -0.031903 -0.024609 -0.006487 10 H -0.000255 0.003799 -0.031903 0.561710 -0.032414 0.007853 11 H -0.000367 -0.000255 -0.024609 -0.032414 0.556484 -0.006543 12 H -0.006547 0.007853 -0.006487 0.007853 -0.006543 0.603177 13 H 0.000031 0.001457 -0.000442 0.000519 0.000288 0.004197 14 H 0.000288 0.000519 0.000483 0.001456 0.000031 0.004196 13 14 1 Br -0.042368 -0.042370 2 C 0.432917 0.432918 3 C -0.069424 -0.069430 4 C -0.010605 0.018142 5 C 0.018138 -0.010601 6 H 0.000483 -0.000442 7 H 0.000031 0.000288 8 H 0.001457 0.000519 9 H -0.000442 0.000483 10 H 0.000519 0.001456 11 H 0.000288 0.000031 12 H 0.004197 0.004196 13 H 0.559784 -0.039033 14 H -0.039033 0.559784 Mulliken charges: 1 1 Br -0.085786 2 C -0.344116 3 C 0.283348 4 C -0.480430 5 C -0.480414 6 H 0.117732 7 H 0.126820 8 H 0.118498 9 H 0.117737 10 H 0.118498 11 H 0.126815 12 H 0.093180 13 H 0.144059 14 H 0.144059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.085786 2 C -0.055999 3 C 0.376528 4 C -0.117380 5 C -0.117364 APT charges: 1 1 Br -0.293835 2 C 0.301983 3 C 0.082838 4 C 0.049848 5 C 0.049843 6 H -0.022007 7 H -0.015281 8 H -0.017783 9 H -0.022009 10 H -0.017780 11 H -0.015283 12 H -0.023022 13 H -0.028756 14 H -0.028756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.293835 2 C 0.244471 3 C 0.059816 4 C -0.005224 5 C -0.005227 Electronic spatial extent (au): = 986.8999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2067 Y= 0.0000 Z= -0.5859 Tot= 2.2832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0673 YY= -46.3272 ZZ= -45.1063 XY= 0.0000 XZ= -0.2703 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9004 YY= -0.1602 ZZ= 1.0606 XY= 0.0000 XZ= -0.2703 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.9325 YYY= 0.0003 ZZZ= 1.4584 XYY= -15.9884 XXY= -0.0002 XXZ= 5.2495 XZZ= -14.0539 YZZ= 0.0000 YYZ= -0.0647 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2221 YYYY= -240.4529 ZZZZ= -113.3832 XXXY= -0.0003 XXXZ= -6.3124 YYYX= 0.0002 YYYZ= -0.0009 ZZZX= -5.0438 ZZZY= 0.0004 XXYY= -197.7052 XXZZ= -163.7230 YYZZ= -58.4818 XXYZ= -0.0005 YYXZ= -0.9136 ZZXY= 0.0002 N-N= 3.217877352909D+02 E-N=-7.162345379787D+03 KE= 2.728428914503D+03 Exact polarizability: 87.920 0.000 66.702 -2.169 -0.000 61.984 Approx polarizability: 116.700 0.000 92.784 -7.770 -0.000 95.898 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -91.3983 -0.0076 -0.0052 0.0042 1.9418 3.6266 Low frequencies --- 8.4855 200.5801 242.8537 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.0477306 5.1532057 0.8213966 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 -- -91.3978 200.5801 242.8537 Red. masses -- 2.7991 3.5333 1.0338 Frc consts -- 0.0138 0.0838 0.0359 IR Inten -- 1.4315 1.3054 0.0034 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.05 -0.00 0.11 -0.00 0.03 -0.00 -0.00 0.00 2 6 -0.00 0.24 0.00 -0.05 0.00 -0.18 0.00 0.00 -0.00 3 6 0.00 0.11 0.00 -0.15 0.00 -0.09 0.00 0.01 -0.00 4 6 0.18 -0.02 -0.08 -0.19 0.03 0.05 0.02 0.00 0.03 5 6 -0.18 -0.02 0.08 -0.19 -0.03 0.05 -0.02 0.00 -0.03 6 1 -0.20 -0.11 0.11 -0.37 -0.12 0.25 0.24 0.17 -0.31 7 1 -0.31 0.07 0.09 -0.29 0.01 -0.12 0.05 0.02 0.35 8 1 -0.15 -0.12 0.10 0.05 -0.04 0.16 -0.36 -0.18 -0.18 9 1 0.20 -0.11 -0.11 -0.37 0.12 0.25 -0.24 0.17 0.31 10 1 0.15 -0.12 -0.10 0.05 0.04 0.16 0.36 -0.18 0.18 11 1 0.31 0.07 -0.09 -0.29 -0.01 -0.12 -0.05 0.02 -0.35 12 1 0.00 0.24 0.00 -0.27 0.00 -0.15 0.00 0.00 -0.00 13 1 0.07 0.37 -0.20 -0.05 -0.00 -0.18 -0.00 -0.00 0.01 14 1 -0.07 0.37 0.20 -0.05 0.00 -0.18 0.00 -0.00 -0.01 4 5 6 A A A Frequencies -- 260.9836 347.4009 358.3001 Red. masses -- 1.1862 2.1502 1.9556 Frc consts -- 0.0476 0.1529 0.1479 IR Inten -- 0.3326 0.4751 0.2568 Atom AN X Y Z X Y Z X Y Z 1 35 -0.03 -0.00 0.01 0.02 -0.00 -0.02 0.00 0.01 -0.00 2 6 0.00 -0.00 -0.02 0.03 -0.00 0.19 -0.00 0.15 0.00 3 6 0.01 0.00 -0.03 0.03 0.00 0.16 -0.00 -0.12 0.00 4 6 0.06 -0.03 -0.00 -0.09 0.05 -0.08 -0.13 -0.06 -0.07 5 6 0.06 0.03 -0.00 -0.09 -0.05 -0.08 0.13 -0.06 0.07 6 1 -0.18 -0.11 0.26 -0.11 -0.38 -0.07 0.13 0.14 0.08 7 1 0.03 -0.01 -0.38 -0.23 0.00 -0.36 0.26 -0.13 0.17 8 1 0.40 0.24 0.14 -0.08 0.16 -0.09 0.15 -0.10 0.08 9 1 -0.18 0.11 0.26 -0.11 0.38 -0.07 -0.13 0.14 -0.08 10 1 0.40 -0.24 0.14 -0.08 -0.16 -0.09 -0.15 -0.10 -0.08 11 1 0.03 0.01 -0.38 -0.23 -0.00 -0.36 -0.26 -0.13 -0.17 12 1 -0.00 0.00 -0.04 0.13 0.00 0.20 -0.00 -0.13 0.00 13 1 -0.02 -0.00 -0.02 0.08 0.01 0.18 -0.02 0.38 -0.33 14 1 -0.02 0.00 -0.02 0.08 -0.01 0.18 0.02 0.38 0.33 7 8 9 A A A Frequencies -- 408.2986 636.2674 823.0048 Red. masses -- 2.5253 3.6970 2.7636 Frc consts -- 0.2480 0.8818 1.1029 IR Inten -- 2.6309 22.0383 1.7820 Atom AN X Y Z X Y Z X Y Z 1 35 -0.04 -0.00 0.01 -0.04 -0.00 0.03 -0.01 0.00 -0.00 2 6 0.10 0.00 -0.04 0.37 0.00 -0.25 0.17 -0.00 0.15 3 6 0.19 -0.00 -0.11 -0.01 0.00 0.14 0.08 -0.00 -0.16 4 6 0.00 0.18 0.02 -0.04 -0.05 -0.00 -0.09 -0.17 -0.03 5 6 0.00 -0.18 0.02 -0.04 0.05 -0.00 -0.09 0.17 -0.03 6 1 -0.08 -0.32 0.11 0.09 -0.10 -0.16 -0.25 0.29 0.15 7 1 -0.27 0.01 0.09 -0.04 0.03 -0.11 -0.22 0.29 0.14 8 1 0.07 -0.45 0.07 -0.23 0.26 -0.10 0.08 -0.13 0.06 9 1 -0.08 0.32 0.11 0.09 0.10 -0.16 -0.25 -0.29 0.15 10 1 0.07 0.45 0.07 -0.23 -0.26 -0.10 0.08 0.13 0.06 11 1 -0.27 -0.01 0.09 -0.04 -0.03 -0.11 -0.22 -0.29 0.14 12 1 0.18 -0.00 -0.11 -0.26 0.00 0.02 0.24 0.00 -0.09 13 1 0.03 -0.00 -0.03 0.35 -0.04 -0.19 0.12 0.00 0.15 14 1 0.03 0.00 -0.03 0.35 0.04 -0.19 0.12 -0.00 0.15 10 11 12 A A A Frequencies -- 846.9946 934.2585 951.7751 Red. masses -- 1.4887 1.1682 2.2271 Frc consts -- 0.6292 0.6008 1.1887 IR Inten -- 2.2804 0.3777 7.3938 Atom AN X Y Z X Y Z X Y Z 1 35 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.18 0.00 -0.00 0.03 -0.00 -0.15 -0.00 -0.11 3 6 0.00 0.04 -0.00 0.00 -0.04 0.00 0.19 -0.00 0.06 4 6 -0.03 -0.05 0.02 0.06 -0.03 -0.05 0.02 -0.13 0.05 5 6 0.03 -0.05 -0.02 -0.06 -0.03 0.05 0.02 0.13 0.05 6 1 -0.03 0.05 0.05 0.09 0.13 -0.12 0.09 -0.32 -0.04 7 1 0.05 -0.04 0.06 0.29 -0.29 -0.15 -0.34 0.36 -0.02 8 1 0.12 -0.15 0.03 -0.12 0.42 -0.01 -0.18 0.04 -0.04 9 1 0.03 0.05 -0.05 -0.09 0.13 0.12 0.09 0.32 -0.04 10 1 -0.12 -0.15 -0.03 0.12 0.42 0.01 -0.18 -0.04 -0.04 11 1 -0.05 -0.04 -0.06 -0.29 -0.29 0.15 -0.34 -0.36 -0.02 12 1 0.00 -0.09 -0.00 0.00 0.35 0.00 0.12 -0.00 0.03 13 1 -0.14 -0.23 0.59 -0.05 -0.04 0.10 -0.17 0.00 -0.12 14 1 0.14 -0.23 -0.59 0.05 -0.04 -0.10 -0.17 0.00 -0.12 13 14 15 A A A Frequencies -- 963.8124 1092.9766 1131.0654 Red. masses -- 1.5240 1.4245 1.6262 Frc consts -- 0.8341 1.0026 1.2257 IR Inten -- 0.0009 3.6394 1.2659 Atom AN X Y Z X Y Z X Y Z 1 35 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.06 0.00 -0.09 3 6 -0.00 -0.11 0.00 -0.00 0.15 -0.00 -0.01 -0.00 0.17 4 6 0.11 0.05 0.05 -0.00 -0.07 0.05 -0.00 -0.00 -0.09 5 6 -0.11 0.05 -0.05 0.00 -0.07 -0.05 -0.00 0.00 -0.09 6 1 -0.27 0.49 0.14 -0.06 0.17 0.03 -0.20 0.18 0.15 7 1 0.12 -0.07 0.14 0.17 -0.17 0.05 0.00 0.04 0.18 8 1 0.17 -0.05 0.09 0.18 -0.10 0.03 0.24 -0.27 0.05 9 1 0.27 0.49 -0.14 0.06 0.17 -0.03 -0.20 -0.18 0.15 10 1 -0.17 -0.05 -0.09 -0.18 -0.10 -0.03 0.24 0.27 0.05 11 1 -0.12 -0.07 -0.14 -0.17 -0.17 -0.05 0.00 -0.04 0.18 12 1 -0.00 -0.36 0.00 0.00 0.19 -0.00 0.43 -0.00 0.36 13 1 -0.06 -0.00 -0.02 0.57 -0.01 -0.05 0.20 -0.01 -0.10 14 1 0.06 -0.00 0.02 -0.57 -0.01 0.05 0.20 0.01 -0.10 16 17 18 A A A Frequencies -- 1194.5226 1218.3613 1257.3447 Red. masses -- 1.8421 1.3134 1.2246 Frc consts -- 1.5486 1.1486 1.1406 IR Inten -- 7.1415 0.1322 38.4631 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.01 0.00 -0.04 -0.00 0.06 0.00 -0.09 -0.00 0.01 3 6 0.21 -0.00 0.01 -0.00 -0.13 -0.00 0.00 0.00 -0.08 4 6 -0.12 0.03 0.03 0.00 0.04 -0.05 -0.01 0.00 0.04 5 6 -0.12 -0.03 0.03 -0.00 0.04 0.05 -0.01 -0.00 0.04 6 1 -0.01 0.32 -0.07 0.05 -0.10 -0.02 0.08 -0.04 -0.06 7 1 0.25 -0.27 -0.04 -0.08 0.07 -0.05 0.02 -0.04 -0.08 8 1 0.01 0.34 0.06 -0.15 0.12 -0.02 -0.06 0.10 0.00 9 1 -0.01 -0.32 -0.07 -0.05 -0.10 0.02 0.08 0.04 -0.06 10 1 0.01 -0.34 0.06 0.15 0.12 0.02 -0.06 -0.10 0.00 11 1 0.25 0.27 -0.04 0.08 0.07 0.04 0.02 0.04 -0.08 12 1 0.34 -0.00 0.07 -0.00 -0.41 -0.00 0.24 0.00 0.02 13 1 -0.19 0.00 -0.05 0.55 -0.07 0.16 0.64 0.06 -0.10 14 1 -0.19 -0.00 -0.05 -0.55 -0.07 -0.16 0.64 -0.06 -0.10 19 20 21 A A A Frequencies -- 1354.5546 1357.8947 1403.1752 Red. masses -- 1.3914 1.3091 1.2234 Frc consts -- 1.5042 1.4222 1.4192 IR Inten -- 2.1469 1.2525 6.8232 Atom AN X Y Z X Y Z X Y Z 1 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.02 0.00 0.06 0.00 -0.03 -0.00 -0.00 0.00 3 6 0.00 -0.16 0.00 -0.12 -0.00 -0.06 0.00 0.01 0.00 4 6 -0.02 0.03 0.05 0.02 -0.00 0.04 -0.05 -0.08 0.01 5 6 0.02 0.03 -0.05 0.02 0.00 0.04 0.05 -0.08 -0.01 6 1 -0.12 -0.00 0.10 0.05 -0.08 -0.00 -0.09 0.36 0.14 7 1 -0.07 0.11 0.08 -0.03 0.00 -0.11 -0.34 0.21 0.06 8 1 0.01 -0.12 -0.04 -0.14 0.02 -0.03 -0.15 0.36 -0.11 9 1 0.12 -0.00 -0.10 0.06 0.08 -0.00 0.09 0.36 -0.14 10 1 -0.01 -0.12 0.04 -0.14 -0.02 -0.03 0.15 0.36 0.11 11 1 0.07 0.11 -0.08 -0.03 -0.00 -0.11 0.34 0.21 -0.06 12 1 -0.00 0.89 -0.00 0.82 0.00 0.34 -0.00 -0.01 -0.00 13 1 0.12 -0.03 0.06 -0.21 -0.04 0.05 -0.01 0.00 -0.01 14 1 -0.12 -0.03 -0.06 -0.21 0.04 0.05 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 1422.2908 1486.3211 1488.9113 Red. masses -- 1.2182 1.0892 1.0442 Frc consts -- 1.4519 1.4177 1.3639 IR Inten -- 4.1867 9.7667 0.0227 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.01 -0.03 0.00 -0.08 -0.00 -0.00 -0.00 3 6 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.00 4 6 -0.06 -0.08 0.01 0.00 0.01 -0.01 -0.02 0.01 -0.03 5 6 -0.06 0.08 0.01 0.00 -0.01 -0.01 0.02 0.01 0.03 6 1 0.11 -0.35 -0.17 -0.01 -0.03 0.01 -0.01 0.28 0.05 7 1 0.34 -0.21 -0.06 -0.03 0.03 0.13 -0.02 -0.05 -0.48 8 1 0.18 -0.33 0.13 0.03 0.14 0.00 -0.24 -0.35 -0.08 9 1 0.11 0.35 -0.17 -0.01 0.03 0.01 0.01 0.28 -0.05 10 1 0.18 0.33 0.13 0.03 -0.14 0.00 0.24 -0.35 0.08 11 1 0.34 0.21 -0.06 -0.03 -0.03 0.13 0.02 -0.05 0.48 12 1 0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.02 -0.00 13 1 -0.01 -0.06 0.09 0.10 -0.40 0.53 0.00 -0.00 -0.00 14 1 -0.01 0.06 0.09 0.10 0.40 0.53 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1495.0916 1506.1690 1510.9162 Red. masses -- 1.0476 1.0465 1.0527 Frc consts -- 1.3797 1.3988 1.4159 IR Inten -- 3.3100 9.2245 8.9923 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.02 3 6 -0.00 0.03 -0.00 -0.03 -0.00 0.01 -0.02 -0.00 -0.03 4 6 -0.03 0.01 0.02 -0.02 0.02 0.01 -0.01 0.00 -0.03 5 6 0.03 0.01 -0.02 -0.02 -0.02 0.01 -0.01 -0.00 -0.03 6 1 -0.31 -0.18 0.34 0.31 0.12 -0.34 -0.04 -0.33 0.01 7 1 0.25 -0.13 0.12 -0.26 0.15 -0.02 0.07 0.02 0.47 8 1 -0.35 0.03 -0.18 0.39 0.05 0.18 0.14 0.33 0.03 9 1 0.31 -0.18 -0.34 0.31 -0.12 -0.34 -0.04 0.33 0.01 10 1 0.35 0.03 0.18 0.39 -0.05 0.18 0.14 -0.33 0.03 11 1 -0.25 -0.13 -0.12 -0.26 -0.15 -0.02 0.07 -0.02 0.47 12 1 0.00 -0.09 0.00 0.02 0.00 0.03 0.09 0.00 0.01 13 1 -0.02 0.00 -0.01 -0.03 0.02 -0.02 -0.03 0.10 -0.13 14 1 0.02 0.00 0.01 -0.03 -0.02 -0.02 -0.03 -0.10 -0.13 28 29 30 A A A Frequencies -- 3015.3586 3018.6644 3047.5619 Red. masses -- 1.0357 1.0377 1.0843 Frc consts -- 5.5485 5.5715 5.9332 IR Inten -- 25.6451 22.2004 1.6500 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 0.00 -0.07 4 6 0.02 0.03 -0.01 0.02 0.03 -0.02 -0.00 0.01 0.02 5 6 -0.02 0.03 0.01 0.02 -0.03 -0.02 -0.00 -0.01 0.02 6 1 0.25 0.00 0.24 -0.24 -0.00 -0.23 -0.14 -0.00 -0.12 7 1 -0.21 -0.29 0.05 0.20 0.29 -0.05 0.12 0.17 -0.02 8 1 0.20 -0.01 -0.45 -0.21 0.02 0.46 0.06 -0.01 -0.14 9 1 -0.25 0.00 -0.24 -0.24 0.00 -0.23 -0.14 0.00 -0.12 10 1 -0.20 -0.01 0.45 -0.21 -0.02 0.46 0.06 0.01 -0.14 11 1 0.21 -0.29 -0.05 0.20 -0.29 -0.05 0.12 -0.17 -0.02 12 1 0.00 0.00 -0.00 0.05 -0.00 -0.11 -0.35 -0.00 0.82 13 1 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.03 -0.02 14 1 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.03 -0.02 31 32 33 A A A Frequencies -- 3074.2350 3084.0042 3086.7150 Red. masses -- 1.1005 1.0975 1.1026 Frc consts -- 6.1278 6.1499 6.1897 IR Inten -- 7.5400 37.2332 11.4930 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.00 -0.00 0.00 4 6 -0.01 0.02 0.06 0.02 -0.03 -0.05 0.05 -0.03 0.02 5 6 0.01 0.02 -0.06 0.02 0.03 -0.05 -0.05 -0.03 -0.02 6 1 0.28 0.00 0.24 0.16 0.00 0.13 0.36 -0.01 0.34 7 1 -0.19 -0.28 0.03 -0.22 -0.32 0.04 0.28 0.42 -0.07 8 1 -0.21 0.02 0.45 -0.18 0.03 0.40 -0.00 -0.01 -0.02 9 1 -0.28 0.00 -0.24 0.16 -0.00 0.13 -0.36 -0.01 -0.34 10 1 0.21 0.02 -0.45 -0.18 -0.03 0.40 0.00 -0.01 0.02 11 1 0.19 -0.28 -0.03 -0.22 0.33 0.04 -0.28 0.41 0.07 12 1 0.00 0.00 -0.00 -0.16 -0.00 0.38 0.00 0.00 -0.00 13 1 0.00 -0.01 -0.01 -0.00 -0.10 -0.06 0.00 -0.02 -0.02 14 1 -0.00 -0.01 0.01 -0.00 0.10 -0.06 -0.00 -0.02 0.02 34 35 36 A A A Frequencies -- 3089.2254 3096.7697 3153.8873 Red. masses -- 1.0980 1.0614 1.1114 Frc consts -- 6.1738 5.9973 6.5134 IR Inten -- 40.5332 22.8353 3.6344 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.02 0.00 -0.00 0.06 -0.00 -0.10 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 4 6 -0.05 0.03 -0.03 0.01 -0.01 0.02 0.00 -0.00 0.00 5 6 -0.05 -0.03 -0.03 0.01 0.01 0.02 -0.00 -0.00 -0.00 6 1 0.39 -0.01 0.36 -0.13 0.00 -0.12 0.02 0.00 0.02 7 1 0.22 0.33 -0.06 -0.04 -0.07 0.01 0.01 0.02 -0.00 8 1 -0.03 -0.00 0.04 0.05 -0.00 -0.09 -0.01 0.00 0.01 9 1 0.39 0.01 0.36 -0.13 -0.00 -0.12 -0.02 0.00 -0.02 10 1 -0.03 0.00 0.04 0.05 0.00 -0.09 0.01 0.00 -0.01 11 1 0.23 -0.34 -0.06 -0.04 0.07 0.01 -0.01 0.02 0.00 12 1 -0.01 -0.00 0.03 0.05 0.00 -0.12 -0.00 -0.00 0.00 13 1 -0.00 -0.18 -0.11 -0.01 -0.55 -0.37 0.02 0.58 0.40 14 1 -0.00 0.18 -0.11 -0.01 0.56 -0.37 -0.02 0.57 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 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 1 and mass 1.00783 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 Molecular mass: 135.98876 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.408321 1380.970740 1521.113176 X 0.999978 -0.000000 0.006677 Y 0.000000 1.000000 0.000000 Z -0.006677 -0.000000 0.999978 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32882 0.06272 0.05694 Rotational constants (GHZ): 6.85150 1.30686 1.18646 1 imaginary frequencies ignored. Zero-point vibrational energy 320363.2 (Joules/Mol) 76.56864 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 288.59 349.41 375.50 499.83 515.51 (Kelvin) 587.45 915.45 1184.12 1218.64 1344.19 1369.39 1386.71 1572.55 1627.35 1718.65 1752.95 1809.04 1948.90 1953.71 2018.86 2046.36 2138.48 2142.21 2151.10 2167.04 2173.87 4338.43 4343.18 4384.76 4423.14 4437.19 4441.09 4444.71 4455.56 4537.74 Zero-point correction= 0.122020 (Hartree/Particle) Thermal correction to Energy= 0.127961 Thermal correction to Enthalpy= 0.128906 Thermal correction to Gibbs Free Energy= 0.091508 Sum of electronic and zero-point Energies= -2731.922909 Sum of electronic and thermal Energies= -2731.916967 Sum of electronic and thermal Enthalpies= -2731.916023 Sum of electronic and thermal Free Energies= -2731.953421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.297 21.303 78.710 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.634 Rotational 0.889 2.981 27.806 Vibrational 78.520 15.341 10.271 Vibration 1 0.638 1.839 2.128 Vibration 2 0.659 1.775 1.782 Vibration 3 0.669 1.744 1.655 Vibration 4 0.725 1.581 1.178 Vibration 5 0.733 1.558 1.129 Vibration 6 0.773 1.452 0.933 Q Log10(Q) Ln(Q) Total Bot 0.811716D-42 -42.090596 -96.917178 Total V=0 0.108296D+15 14.034614 32.315892 Vib (Bot) 0.489060D-55 -55.310637 -127.357449 Vib (Bot) 1 0.993871D+00 -0.002670 -0.006148 Vib (Bot) 2 0.806347D+00 -0.093478 -0.215241 Vib (Bot) 3 0.743868D+00 -0.128504 -0.295891 Vib (Bot) 4 0.531978D+00 -0.274106 -0.631153 Vib (Bot) 5 0.512133D+00 -0.290617 -0.669170 Vib (Bot) 6 0.433866D+00 -0.362644 -0.835020 Vib (V=0) 0.652487D+01 0.814572 1.875621 Vib (V=0) 1 0.161256D+01 0.207515 0.477820 Vib (V=0) 2 0.144879D+01 0.161004 0.370726 Vib (V=0) 3 0.139629D+01 0.144976 0.333820 Vib (V=0) 4 0.123007D+01 0.089930 0.207070 Vib (V=0) 5 0.121574D+01 0.084840 0.195351 Vib (V=0) 6 0.116200D+01 0.065205 0.150140 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623316D+08 7.794708 17.947979 Rotational 0.266277D+06 5.425333 12.492292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000004603 -0.000000121 -0.000022138 2 6 -0.000002472 -0.000000851 0.000007818 3 6 -0.000011123 0.000003280 0.000010726 4 6 0.000003751 -0.000013551 0.000003360 5 6 0.000001017 0.000010137 0.000006612 6 1 -0.000000306 0.000000846 -0.000000887 7 1 0.000000786 -0.000002386 -0.000002099 8 1 0.000003198 -0.000001259 -0.000004440 9 1 0.000002328 -0.000002642 0.000004413 10 1 0.000003556 0.000003049 -0.000007427 11 1 0.000000620 0.000003348 -0.000001519 12 1 -0.000002273 -0.000003040 0.000000045 13 1 0.000000524 0.000000231 0.000002920 14 1 0.000004998 0.000002960 0.000002615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022138 RMS 0.000005806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022476 RMS 0.000004563 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00308 0.00279 0.00334 0.03483 0.03998 Eigenvalues --- 0.04147 0.04428 0.04530 0.04611 0.04643 Eigenvalues --- 0.04648 0.05340 0.11081 0.11902 0.12303 Eigenvalues --- 0.12383 0.12659 0.14163 0.14415 0.14904 Eigenvalues --- 0.17131 0.18011 0.18120 0.19640 0.27468 Eigenvalues --- 0.27537 0.30203 0.32754 0.32896 0.33066 Eigenvalues --- 0.33260 0.33358 0.34012 0.34148 0.34321 Eigenvalues --- 0.34842 Eigenvectors required to have negative eigenvalues: D3 D2 D1 D9 D6 1 0.34041 0.33961 0.33961 0.32904 0.32904 D8 D5 D7 D4 D22 1 0.32824 0.32824 0.32824 0.32824 -0.02041 Angle between quadratic step and forces= 71.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012937 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76384 0.00002 0.00000 0.00014 0.00014 3.76398 R2 2.91091 0.00000 0.00000 0.00000 0.00000 2.91091 R3 2.05272 0.00000 0.00000 -0.00000 -0.00000 2.05272 R4 2.05273 -0.00000 0.00000 -0.00001 -0.00001 2.05272 R5 2.89830 0.00001 0.00000 0.00003 0.00003 2.89834 R6 2.89832 0.00001 0.00000 0.00002 0.00002 2.89834 R7 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R8 2.06435 0.00000 0.00000 0.00001 0.00001 2.06436 R9 2.06797 -0.00001 0.00000 -0.00002 -0.00002 2.06795 R10 2.06482 -0.00000 0.00000 -0.00001 -0.00001 2.06481 R11 2.06436 -0.00000 0.00000 -0.00000 -0.00000 2.06436 R12 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R13 2.06796 -0.00001 0.00000 -0.00002 -0.00002 2.06795 A1 1.97904 0.00001 0.00000 0.00006 0.00006 1.97910 A2 1.81407 -0.00000 0.00000 -0.00002 -0.00002 1.81406 A3 1.81408 -0.00000 0.00000 -0.00002 -0.00002 1.81406 A4 1.96879 -0.00000 0.00000 -0.00001 -0.00001 1.96878 A5 1.96881 -0.00001 0.00000 -0.00003 -0.00003 1.96878 A6 1.90667 0.00000 0.00000 0.00002 0.00002 1.90669 A7 1.93229 -0.00000 0.00000 -0.00000 -0.00000 1.93229 A8 1.93229 -0.00000 0.00000 0.00000 0.00000 1.93229 A9 1.88774 0.00000 0.00000 -0.00003 -0.00003 1.88772 A10 1.94706 0.00001 0.00000 0.00008 0.00008 1.94714 A11 1.88101 -0.00000 0.00000 -0.00005 -0.00005 1.88097 A12 1.88098 -0.00000 0.00000 -0.00001 -0.00001 1.88097 A13 1.93413 0.00001 0.00000 0.00005 0.00005 1.93419 A14 1.93997 -0.00001 0.00000 -0.00004 -0.00004 1.93993 A15 1.94081 -0.00000 0.00000 -0.00005 -0.00005 1.94076 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.88268 -0.00000 0.00000 0.00002 0.00002 1.88270 A18 1.88485 0.00000 0.00000 0.00002 0.00002 1.88487 A19 1.93418 0.00000 0.00000 0.00001 0.00001 1.93419 A20 1.94081 -0.00000 0.00000 -0.00005 -0.00005 1.94076 A21 1.93993 -0.00000 0.00000 0.00000 0.00000 1.93993 A22 1.88269 0.00000 0.00000 0.00000 0.00000 1.88270 A23 1.87894 0.00000 0.00000 0.00002 0.00002 1.87895 A24 1.88485 0.00000 0.00000 0.00002 0.00002 1.88487 D1 -2.05726 0.00000 0.00000 0.00009 0.00009 -2.05717 D2 2.05718 -0.00000 0.00000 -0.00001 -0.00001 2.05717 D3 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00000 D4 2.16974 0.00000 0.00000 0.00007 0.00007 2.16981 D5 0.00099 -0.00000 0.00000 -0.00003 -0.00003 0.00096 D6 -2.05621 -0.00000 0.00000 -0.00000 -0.00000 -2.05621 D7 -0.00105 0.00001 0.00000 0.00008 0.00008 -0.00096 D8 -2.16979 -0.00000 0.00000 -0.00002 -0.00002 -2.16981 D9 2.05620 0.00000 0.00000 0.00001 0.00001 2.05621 D10 3.10963 0.00000 0.00000 0.00024 0.00024 3.10988 D11 -1.08488 0.00000 0.00000 0.00026 0.00026 -1.08462 D12 1.01571 -0.00000 0.00000 0.00022 0.00022 1.01593 D13 -1.01327 0.00000 0.00000 0.00030 0.00030 -1.01297 D14 1.07541 0.00000 0.00000 0.00031 0.00031 1.07572 D15 -3.10719 -0.00000 0.00000 0.00028 0.00028 -3.10692 D16 1.04828 0.00000 0.00000 0.00030 0.00030 1.04859 D17 3.13696 0.00000 0.00000 0.00032 0.00032 3.13727 D18 -1.04564 0.00000 0.00000 0.00028 0.00028 -1.04536 D19 -3.10987 0.00000 0.00000 -0.00001 -0.00001 -3.10988 D20 -1.01590 0.00000 0.00000 -0.00003 -0.00003 -1.01593 D21 1.08466 0.00000 0.00000 -0.00003 -0.00003 1.08462 D22 1.01303 -0.00000 0.00000 -0.00006 -0.00006 1.01297 D23 3.10700 -0.00000 0.00000 -0.00008 -0.00008 3.10692 D24 -1.07563 -0.00000 0.00000 -0.00009 -0.00009 -1.07572 D25 -1.04855 0.00000 0.00000 -0.00004 -0.00004 -1.04859 D26 1.04542 -0.00000 0.00000 -0.00006 -0.00006 1.04536 D27 -3.13720 -0.00000 0.00000 -0.00007 -0.00007 -3.13727 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-5.291671D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R3 R(2,13) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,14) 1.0863 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5337 -DE/DX = 0.0 ! ! R6 R(3,5) 1.5337 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0924 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0943 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0927 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0943 -DE/DX = 0.0 ! ! A1 A(1,2,3) 113.3905 -DE/DX = 0.0 ! ! A2 A(1,2,13) 103.9388 -DE/DX = 0.0 ! ! A3 A(1,2,14) 103.9389 -DE/DX = 0.0 ! ! A4 A(3,2,13) 112.8032 -DE/DX = 0.0 ! ! A5 A(3,2,14) 112.8047 -DE/DX = 0.0 ! ! A6 A(13,2,14) 109.2443 -DE/DX = 0.0 ! ! A7 A(2,3,4) 110.7122 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.7118 -DE/DX = 0.0 ! ! A9 A(2,3,12) 108.1597 -DE/DX = 0.0 ! ! A10 A(4,3,5) 111.5585 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.774 -DE/DX = 0.0 ! ! A12 A(5,3,12) 107.7721 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.8177 -DE/DX = 0.0 ! ! A14 A(3,4,10) 111.1518 -DE/DX = 0.0 ! ! A15 A(3,4,11) 111.2004 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.6562 -DE/DX = 0.0 ! ! A17 A(9,4,11) 107.8695 -DE/DX = 0.0 ! ! A18 A(10,4,11) 107.9941 -DE/DX = 0.0 ! ! A19 A(3,5,6) 110.8201 -DE/DX = 0.0 ! ! A20 A(3,5,7) 111.2003 -DE/DX = 0.0 ! ! A21 A(3,5,8) 111.1497 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.8703 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.6553 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.9939 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -117.8722 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) 117.8678 -DE/DX = 0.0 ! ! D3 D(1,2,3,12) -0.0009 -DE/DX = 0.0 ! ! D4 D(13,2,3,4) 124.3168 -DE/DX = 0.0 ! ! D5 D(13,2,3,5) 0.0567 -DE/DX = 0.0 ! ! D6 D(13,2,3,12) -117.812 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) -0.0599 -DE/DX = 0.0 ! ! D8 D(14,2,3,5) -124.32 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) 117.8114 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 178.1689 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) -62.1589 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 58.196 -DE/DX = 0.0 ! ! D13 D(5,3,4,9) -58.056 -DE/DX = 0.0 ! ! D14 D(5,3,4,10) 61.6162 -DE/DX = 0.0 ! ! D15 D(5,3,4,11) -178.0289 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 60.0623 -DE/DX = 0.0 ! ! D17 D(12,3,4,10) 179.7345 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -59.9106 -DE/DX = 0.0 ! ! D19 D(2,3,5,6) -178.1824 -DE/DX = 0.0 ! ! D20 D(2,3,5,7) -58.2068 -DE/DX = 0.0 ! ! D21 D(2,3,5,8) 62.1463 -DE/DX = 0.0 ! ! D22 D(4,3,5,6) 58.0422 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) 178.0178 -DE/DX = 0.0 ! ! D24 D(4,3,5,8) -61.6291 -DE/DX = 0.0 ! ! D25 D(12,3,5,6) -60.0773 -DE/DX = 0.0 ! ! D26 D(12,3,5,7) 59.8984 -DE/DX = 0.0 ! ! D27 D(12,3,5,8) -179.7486 -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 0.898268D+00 0.228317D+01 0.761583D+01 x 0.160535D+00 0.408038D+00 0.136107D+01 y -0.210361D-04 -0.534685D-04 -0.178352D-03 z 0.883806D+00 0.224641D+01 0.749322D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.722021D+02 0.106992D+02 0.119045D+02 aniso 0.242215D+02 0.358925D+01 0.399358D+01 xx 0.650043D+02 0.963264D+01 0.107178D+02 yx 0.126189D-04 0.186992D-05 0.208057D-05 yy 0.667022D+02 0.988425D+01 0.109977D+02 zx 0.859738D+01 0.127400D+01 0.141752D+01 zy -0.402802D-03 -0.596891D-04 -0.664131D-04 zz 0.848998D+02 0.125809D+02 0.139981D+02 ---------------------------------------------------------------------- Dipole orientation: 35 0.04489089 0.00007206 -0.00874994 6 -0.65488146 0.00004281 3.68946572 6 1.75537839 0.00010997 5.32165673 6 1.89356358 -2.39637879 6.94582237 6 1.89350711 2.39671575 6.94568049 1 3.63128306 2.42912516 8.05953334 1 1.86058554 4.09608698 5.77328015 1 0.30239499 2.49829683 8.26269128 1 3.63157173 -2.42882015 8.05928933 1 0.30270934 -2.49776811 8.26316844 1 1.86030994 -4.09583695 5.77355005 1 3.38692630 0.00013016 4.05905891 1 -1.80869851 1.67371413 3.97439751 1 -1.80866293 -1.67367194 3.97438545 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.898268D+00 0.228317D+01 0.761583D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.898268D+00 0.228317D+01 0.761583D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.722021D+02 0.106992D+02 0.119045D+02 aniso 0.242215D+02 0.358925D+01 0.399358D+01 xx 0.626162D+02 0.927877D+01 0.103240D+02 yx 0.199572D-03 0.295735D-04 0.329050D-04 yy 0.667022D+02 0.988425D+01 0.109977D+02 zx 0.454977D+01 0.674207D+00 0.750156D+00 zy 0.784267D-04 0.116216D-04 0.129308D-04 zz 0.872879D+02 0.129347D+02 0.143918D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\Freq\RB3LYP\6-311+G(2d,p)\C4H9Br1\BESSELMAN\08-Se p-2022\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C4H9Br 1-bromo-2-methylpropane (Cs)\\0,1\Br,0.022545289 6,0.0000382891,-0.0088011593\C,0.0079522947,-0.0000237999,1.9828829473 \C,1.4172331413,-0.0000057966,2.6047520469\C,1.6427788392,-1.268193007 5,3.4372884291\C,1.6427413731,1.2682033923,3.4372792994\H,2.6528677741 ,1.2853418535,3.852870358\H,1.5147257341,2.167486412,2.8299943949\H,0. 9388692944,1.3219396919,4.2734677763\H,2.6529895752,-1.2853720956,3.85 26558065\H,0.9390725125,-1.321864026,4.2736245677\H,1.5145986201,-2.16 74930462,2.8300594669\H,2.1473045062,0.0000223587,1.7930712622\H,-0.56 58430588,0.8856401018,2.2403748561\H,-0.5658294155,-0.8857203229,2.240 3237317\\Version=ES64L-G16RevC.01\State=1-A\HF=-2732.0449286\RMSD=1.38 1e-09\RMSF=5.806e-06\ZeroPoint=0.1220199\Thermal=0.1279614\ETot=-2731. 9169672\HTot=-2731.916023\GTot=-2731.9534209\Dipole=0.1605347,-0.00002 1,0.8838063\DipoleDeriv=-0.1860395,0.0000007,-0.0400491,0.000003,-0.16 98987,0.0000117,-0.1322593,0.0000085,-0.5255663,0.0881511,0.0000031,0. 0445476,-0.0000036,0.0508492,-0.0000301,0.1390443,-0.0000148,0.7669481 ,0.0636098,-0.0000047,0.1372735,-0.0000058,0.1766004,0.0000083,0.00416 1,-0.0000015,0.0083029,0.0870649,0.0097763,-0.0941099,-0.017264,-0.005 57,-0.0146605,-0.0412445,0.0057556,0.0680486,0.0870792,-0.0097754,-0.0 940954,0.0172768,-0.0055796,0.014659,-0.0412365,-0.0057551,0.0680286,- 0.124337,-0.024966,-0.1087026,0.0142208,0.0501288,-0.030004,-0.0760005 ,-0.0305728,0.008188,0.0665548,0.0327747,-0.0107845,0.0139605,-0.10631 ,0.05858,-0.0124059,0.1009758,-0.0060868,-0.0340553,0.0118554,0.129207 6,-0.0352397,0.0408172,0.0086259,0.0790465,-0.0381601,-0.0601103,-0.12 43658,0.0249782,-0.1086782,-0.0142179,0.050129,0.0300129,-0.0759626,0. 0305719,0.00821,-0.0340069,-0.0118387,0.1291994,0.0352437,0.0408219,-0 .008635,0.0790427,0.0381576,-0.0601543,0.0665458,-0.0328046,-0.0107954 ,-0.0139788,-0.106317,-0.0585813,-0.012426,-0.1009711,-0.006079,-0.005 4843,0.0000035,0.0399564,0.0000032,-0.0039854,0.0000041,0.0649466,0.00 00007,-0.0595957,0.0246398,0.0438491,-0.0064828,0.0734223,-0.0058401,- 0.0145619,0.0126525,-0.0488607,-0.1050668,0.0246435,-0.0438518,-0.0064 865,-0.0734207,-0.0058458,0.0145709,0.0126418,0.0488661,-0.1050671\Pol ar=65.0042686,0.0000126,66.7022094,8.5973756,-0.0004028,84.899847\Quad rupole=0.3702264,-0.119137,-0.2510894,0.0000814,-0.6894125,-0.0000489\ PG=C01 [X(C4H9Br1)]\NImag=1\\0.02187990,0.00000025,0.01494982,-0.00233 946,-0.00000396,0.15016782,-0.02374528,-0.00000038,0.00984006,0.469571 28,-0.00000024,-0.02547721,0.00000160,-0.00000595,0.59135056,0.0069364 0,0.00000192,-0.08286418,-0.02916192,0.00001215,0.27195285,-0.00043704 ,0.00000017,-0.00226972,-0.15249826,-0.00000126,-0.02564872,0.50418353 ,0.00000070,0.00083285,0.00000081,-0.00000101,-0.07754097,0.00000005,- 0.00000239,0.45332149,-0.01760884,0.00000035,-0.01955027,-0.03298384,- 0.00000023,-0.07882045,-0.07250595,-0.00000968,0.52176486,-0.00086717, 0.00053711,-0.00220608,-0.01248074,0.02572122,-0.01744993,-0.07807704, 0.00824992,-0.00552515,0.56508438,-0.00082687,-0.00014565,-0.00242387, 0.00714203,-0.00144134,0.00488602,0.00809757,-0.14194749,0.04261995,0. 01588956,0.49185274,-0.00110580,-0.00013570,-0.00124325,-0.00693875,0. 01120716,-0.00997542,-0.00534733,0.04486350,-0.10924882,-0.00312966,0. 05337743,0.53091238,-0.00086710,-0.00053690,-0.00220585,-0.01247928,-0 .02572115,-0.01744937,-0.07807641,-0.00824339,-0.00552172,0.00137923,0 .00256543,0.00290729,0.56507659,0.00082668,-0.00014584,0.00242360,-0.0 0714141,-0.00144084,-0.00488681,-0.00809252,-0.14194313,-0.04261510,-0 .00256622,-0.03301460,-0.01473011,-0.01588508,0.49184824,-0.00110576,0 .00013558,-0.00124370,-0.00693937,-0.01120822,-0.00997687,-0.00534671, -0.04485852,-0.10924428,0.00290719,0.01473070,0.01208447,-0.00312691,- 0.05338597,0.53091564,-0.00006992,-0.00017698,-0.00035287,0.00079485,- 0.00023172,-0.00025882,-0.00389934,0.00053303,-0.00102453,-0.00000249, 0.00059012,0.00024152,-0.27078466,-0.00151051,-0.08994636,0.29336932,- 0.00038191,-0.00011990,-0.00082983,-0.00029184,-0.00398960,-0.00206365 ,-0.02575828,-0.00081341,-0.00978326,-0.00089431,0.00137764,-0.0001189 8,0.00008526,-0.04731596,0.00040457,0.00132056,0.04998680,-0.00015312, 0.00006176,-0.00026385,-0.00036874,-0.00383178,-0.00037659,-0.01704075 ,0.00052097,-0.00777735,0.00006726,0.00100373,0.00035044,-0.08901196,- 0.00031858,-0.08307835,0.09993391,0.00278370,0.08795616,0.00001740,0.0 0001533,0.00016274,0.00063589,-0.00070553,0.00058103,-0.00118399,-0.00 410442,0.00275668,0.00010120,-0.00072884,-0.00064165,-0.05148070,0.025 51440,-0.01760239,-0.00257311,0.02511550,-0.01696933,0.05109293,-0.000 08648,0.00013627,-0.00030887,0.00141618,0.00060706,0.00067441,0.003130 27,-0.02229085,0.01584424,-0.00117627,-0.00372590,-0.00507822,0.024514 05,-0.21826624,0.11920612,0.00056022,0.00081323,-0.00069920,-0.0272430 5,0.24022723,0.00023270,0.00007146,0.00019762,0.00024948,-0.00009239,0 .00084657,0.00221956,-0.01633357,0.01090907,-0.00080092,-0.00281567,-0 .00184668,-0.01772990,0.12104364,-0.13135735,-0.00070667,0.00875333,-0 .00717035,0.01999207,-0.12980703,0.14027856,-0.00002717,0.00002230,0.0 0014074,0.00109055,0.00029675,-0.00092544,0.00297115,-0.00019615,-0.00 420195,0.00012725,0.00032627,-0.00008080,-0.15516101,0.00595436,0.1253 2864,-0.01889855,0.00061605,0.02339566,0.00262521,-0.00087810,-0.00402 957,0.16578226,-0.00017851,0.00022813,0.00010692,0.00130832,0.00039751 ,0.00062594,0.01873003,-0.00243711,-0.02249141,0.00088434,0.00210655,- 0.00067869,0.00531400,-0.04739649,-0.00573622,0.00024040,-0.00097825,0 .00006857,-0.01827674,0.00167811,0.01939382,-0.00579856,0.05076809,-0. 00030777,0.00021125,0.00025148,0.00167711,-0.00017152,0.00045568,0.011 60863,-0.00157741,-0.01583888,-0.00050799,0.00112705,0.00082321,0.1249 3096,-0.00611480,-0.19321447,-0.00776702,0.00058307,0.01044861,0.01170 090,-0.00101002,-0.01376095,-0.13870304,0.01050787,0.21097269,-0.00006 995,0.00017696,-0.00035280,0.00079510,0.00023212,-0.00025876,-0.003901 58,-0.00053320,-0.00102527,-0.27083400,0.00152073,-0.08991051,-0.00000 283,-0.00058998,0.00024136,0.00051415,0.00043171,0.00025254,0.00034592 ,0.00007128,0.00015120,-0.00004426,0.00002473,-0.00006299,0.29342164,0 .00038187,-0.00011996,0.00082967,0.00029187,-0.00398936,0.00206345,0.0 2576052,-0.00081584,0.00977998,-0.00007561,-0.04731399,-0.00040137,0.0 0089441,0.00137736,0.00011916,-0.00043172,-0.00053019,-0.00016518,-0.0 0029071,0.00033051,-0.00000263,-0.00003839,-0.00011885,-0.00004056,-0. 00133174,0.04998588,-0.00015312,-0.00006168,-0.00026402,-0.00036974,0. 00383236,-0.00037684,-0.01704375,-0.00051909,-0.00777601,-0.08897424,0 .00032156,-0.08303899,0.00006764,-0.00100336,0.00034997,0.00025233,0.0 0016487,0.00050317,0.00020596,-0.00007156,-0.00012051,0.00014090,0.000 06385,0.00006347,0.09989430,-0.00278880,0.08791564,-0.00002718,-0.0000 2241,0.00014086,0.00109061,-0.00029690,-0.00092465,0.00297132,0.000194 86,-0.00420385,-0.15510915,-0.00594197,0.12531720,0.00012765,-0.000326 27,-0.00008095,-0.00004448,0.00003825,0.00014098,0.00008289,-0.0001104 0,-0.00024577,0.00006591,-0.00046692,-0.00002312,-0.01889469,-0.000614 04,0.02340199,0.16572411,0.00017856,0.00022811,-0.00010666,-0.00130807 ,0.00039727,-0.00062602,-0.01872653,-0.00243456,0.02249355,-0.00530213 ,-0.04739618,0.00572580,-0.00088441,0.00210688,0.00067831,-0.00002492, -0.00011890,-0.00006397,0.00030294,0.00029357,-0.00026224,0.00046698,- 0.00024329,-0.00062325,-0.00023952,-0.00097838,-0.00006966,0.00578574, 0.05076728,-0.00030778,-0.00021123,0.00025129,0.00167650,0.00017150,0. 00045573,0.01160642,0.00157528,-0.01583915,0.12492133,0.00610483,-0.19 326450,-0.00050773,-0.00112738,0.00082359,-0.00006296,0.00004077,0.000 06348,-0.00026245,-0.00005385,0.00012774,-0.00002332,0.00062352,0.0007 4313,-0.00776090,-0.00058198,0.01044548,-0.13869273,-0.01049496,0.2110 2640,0.00001740,-0.00001533,0.00016288,0.00063594,0.00070620,0.0005809 7,-0.00118350,0.00410645,0.00275726,-0.05148997,-0.02554748,-0.0176222 3,0.00010104,0.00072963,-0.00064217,0.00034582,0.00029058,0.00020609,0 .00063315,0.00021461,0.00008155,0.00008302,-0.00030309,-0.00026235,-0. 00257829,-0.02511808,-0.01696946,0.00262783,0.01827292,0.01169700,0.05 110446,0.00008651,0.00013628,0.00030875,-0.00141669,0.00060720,-0.0006 7456,-0.00313348,-0.02229125,-0.01584298,-0.02454662,-0.21826885,-0.11 919415,0.00117571,-0.00372576,0.00507851,-0.00007122,0.00033062,0.0000 7159,-0.00021437,-0.00155966,-0.00102591,0.00011044,0.00029348,0.00005 374,-0.00056002,0.00081424,0.00069989,0.00087818,0.00167631,0.00100851 ,0.02727890,0.24023079,0.00023274,-0.00007148,0.00019763,0.00024935,0. 00009275,0.00084672,0.00222213,0.01633331,0.01090830,-0.01774984,-0.12 103191,-0.13134112,-0.00080092,0.00281551,-0.00184657,0.00015128,0.000 00265,-0.00012053,0.00008141,0.00102585,0.00072824,-0.00024576,0.00026 234,0.00012768,-0.00070833,-0.00874888,-0.00716664,-0.00403402,-0.0193 9755,-0.01376171,0.02001551,0.12979460,0.14026035,0.00158661,-0.000000 05,0.00026504,-0.02435586,-0.00000038,0.01870475,-0.16279552,-0.000003 99,0.12808790,0.00406467,-0.00013314,-0.00414543,0.00406415,0.00013352 ,-0.00414321,0.00065492,0.00046536,0.00004740,0.00006989,0.00047028,0. 00024557,0.00098623,-0.00111211,-0.00130754,0.00065546,-0.00046528,0.0 0004715,0.00098624,0.00111254,-0.00130789,0.00006970,-0.00047024,0.000 24575,0.17943985,0.00000013,0.00069914,0.00000005,-0.00000043,-0.00046 196,0.00000036,-0.00000434,-0.04528526,0.00000510,-0.01907326,-0.00309 175,0.02411920,0.01907454,-0.00309263,-0.02411922,-0.00028518,0.001214 28,0.00075014,0.00046475,0.00102739,0.00078824,-0.00094870,-0.00458868 ,-0.00341485,0.00028491,0.00121465,-0.00075031,0.00094894,-0.00458863, 0.00341413,-0.00046474,0.00102701,-0.00078839,0.00000344,0.05637043,-0 .00302310,-0.00000001,-0.00002047,-0.01142404,-0.00000021,0.00697866,0 .13162891,0.00000478,-0.18759707,0.01144806,0.00287774,-0.01478744,0.0 1144935,-0.00287836,-0.01478764,-0.00030791,0.00047885,0.00014352,-0.0 0013837,0.00003920,0.00102052,-0.00105162,-0.00300763,-0.00075627,-0.0 0030791,-0.00047882,0.00014374,-0.00105144,0.00300772,-0.00075603,-0.0 0013825,-0.00003895,0.00102006,-0.13449102,-0.00000433,0.21018885,0.00 130478,-0.00043835,-0.00049289,-0.12453106,0.11802710,0.03264238,-0.01 403774,0.02124027,0.00550008,-0.00349107,-0.00104859,-0.00040972,0.001 59442,0.00190464,0.00086644,0.00056080,-0.00004673,0.00025545,-0.00039 055,-0.00086761,0.00016444,0.00015808,-0.00032482,-0.00079299,0.000032 61,0.00099016,-0.00075556,0.00024125,0.00004115,-0.00018282,0.00002393 ,0.00001496,0.00017624,-0.00271324,0.00043568,-0.00129636,0.13125766,- 0.00215004,0.00439937,0.00348634,0.11815545,-0.23950793,-0.05328059,-0 .00232014,0.00182290,0.00065805,0.00076673,0.00022666,-0.00006825,-0.0 0158565,0.00078212,-0.00111273,-0.00032393,0.00002233,0.00004122,-0.00 007395,0.00041345,0.00027838,0.00009159,0.00034708,0.00043546,0.000188 14,0.00012142,0.00022308,0.00002477,-0.00005630,-0.00003379,-0.0002246 0,0.00031599,-0.00001054,-0.00058781,-0.00022203,0.00017181,-0.1259445 9,0.25080958,0.00935170,-0.01587670,-0.02280849,0.03725216,-0.05522956 ,-0.04957571,-0.00704167,0.00697644,0.00405538,-0.00101571,0.00017065, -0.00032617,-0.00198490,0.00094815,0.00090175,0.00000020,-0.00023696,- 0.00015082,0.00007894,0.00004027,0.00014863,0.00011874,0.00030745,-0.0 0022994,-0.00015215,0.00017905,-0.00052755,0.00013676,0.00004638,-0.00 008550,0.00005435,-0.00019871,-0.00000116,-0.00112428,0.00043664,-0.00 039521,-0.03053115,0.05582489,0.06384663,0.00130474,0.00043829,-0.0004 9265,-0.12452374,-0.11802027,0.03263208,-0.01403559,-0.02124068,0.0054 9917,0.00159489,-0.00190482,0.00086587,-0.00349110,0.00104877,-0.00040 983,0.00003268,-0.00099022,-0.00075541,0.00002387,-0.00001499,0.000176 24,0.00024132,-0.00004106,-0.00018281,0.00056071,0.00004675,0.00025562 ,0.00015770,0.00032473,-0.00079267,-0.00039053,0.00086794,0.00016445,- 0.00271310,-0.00043573,-0.00129629,0.00999012,0.01398404,-0.00514297,0 .13124803,0.00214935,0.00439860,-0.00348454,-0.11814808,-0.23951038,0. 05326733,0.00232038,0.00182264,-0.00065855,0.00158553,0.00078216,0.001 11237,-0.00076680,0.00022689,0.00006793,-0.00018816,0.00012132,-0.0002 2295,0.00022469,0.00031584,0.00001059,-0.00002484,-0.00005630,0.000033 95,0.00032388,0.00002249,-0.00004114,-0.00009184,0.00034682,-0.0004353 5,0.00007404,0.00041358,-0.00027825,0.00058785,-0.00022195,-0.00017178 ,-0.01398326,-0.01947465,0.00661201,0.12593727,0.25081295,0.00935122,0 .01587845,-0.02280761,0.03724172,0.05521639,-0.04957016,-0.00704105,-0 .00697688,0.00405468,-0.00198432,-0.00094820,0.00090190,-0.00101597,-0 .00017044,-0.00032620,-0.00015212,-0.00017913,-0.00052755,0.00005444,0 .00019867,-0.00000111,0.00013682,-0.00004633,-0.00008545,0.00000022,0. 00023692,-0.00015091,0.00011872,-0.00030745,-0.00022994,0.00007886,-0. 00004032,0.00014874,-0.00112421,-0.00043676,-0.00039523,-0.00514353,-0 .00661332,0.00514816,-0.03052081,-0.05581161,0.06384067\\0.00000460,0. 00000012,0.00002214,0.00000247,0.00000085,-0.00000782,0.00001112,-0.00 000328,-0.00001073,-0.00000375,0.00001355,-0.00000336,-0.00000102,-0.0 0001014,-0.00000661,0.00000031,-0.00000085,0.00000089,-0.00000079,0.00 000239,0.00000210,-0.00000320,0.00000126,0.00000444,-0.00000233,0.0000 0264,-0.00000441,-0.00000356,-0.00000305,0.00000743,-0.00000062,-0.000 00335,0.00000152,0.00000227,0.00000304,-0.00000005,-0.00000052,-0.0000 0023,-0.00000292,-0.00000500,-0.00000296,-0.00000262\\\@ The archive entry for this job was punched. FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 34 minutes 7.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 51.3 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 8 09:38:10 2022.