Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147376/Gau-2858370.inp" -scrdir="/scratch/webmo-1704971/147376/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2858371. 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 12-Sep-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- staggered gauche ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 C 3 B8 2 A7 1 D6 0 H 9 B9 3 A8 2 D7 0 H 9 B10 3 A9 2 D8 0 C 9 B11 3 A10 2 D9 0 H 12 B12 9 A11 3 D10 0 H 12 B13 9 A12 3 D11 0 H 12 B14 9 A13 3 D12 0 Br 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.91 B16 1.09 B17 1.09 B18 1.09 B19 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 -60. D6 60. D7 148.47231 D8 -91.52769 D9 28.47231 D10 99.75533 D11 -140.24467 D12 -20.24467 D13 120. D14 -120. D15 180. D16 -60. D17 60. 18 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,18) 1.09 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.91 estimate D2E/DX2 ! ! R7 R(2,17) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(9,10) 1.09 estimate D2E/DX2 ! ! R15 R(9,11) 1.09 estimate D2E/DX2 ! ! R16 R(9,12) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.09 estimate D2E/DX2 ! ! R18 R(12,14) 1.09 estimate D2E/DX2 ! ! R19 R(12,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(3,9,10) 109.4712 estimate D2E/DX2 ! ! A26 A(3,9,11) 109.4712 estimate D2E/DX2 ! ! A27 A(3,9,12) 109.4712 estimate D2E/DX2 ! ! A28 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A29 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A30 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A31 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A32 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A33 A(9,12,15) 109.4712 estimate D2E/DX2 ! ! A34 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A35 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A36 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(19,1,2,16) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 180.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(20,1,2,16) 180.0 estimate D2E/DX2 ! ! D9 D(20,1,2,17) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(16,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(16,2,3,9) -60.0 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(17,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(17,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D27 D(9,3,4,7) 180.0 estimate D2E/DX2 ! ! D28 D(2,3,9,10) 148.4723 estimate D2E/DX2 ! ! D29 D(2,3,9,11) -91.5277 estimate D2E/DX2 ! ! D30 D(2,3,9,12) 28.4723 estimate D2E/DX2 ! ! D31 D(4,3,9,10) 28.4723 estimate D2E/DX2 ! ! D32 D(4,3,9,11) 148.4723 estimate D2E/DX2 ! ! D33 D(4,3,9,12) -91.5277 estimate D2E/DX2 ! ! D34 D(8,3,9,10) -91.5277 estimate D2E/DX2 ! ! D35 D(8,3,9,11) 28.4723 estimate D2E/DX2 ! ! D36 D(8,3,9,12) 148.4723 estimate D2E/DX2 ! ! D37 D(3,9,12,13) 99.7553 estimate D2E/DX2 ! ! D38 D(3,9,12,14) -140.2447 estimate D2E/DX2 ! ! D39 D(3,9,12,15) -20.2447 estimate D2E/DX2 ! ! D40 D(10,9,12,13) -20.2447 estimate D2E/DX2 ! ! D41 D(10,9,12,14) 99.7553 estimate D2E/DX2 ! ! D42 D(10,9,12,15) -140.2447 estimate D2E/DX2 ! ! D43 D(11,9,12,13) -140.2447 estimate D2E/DX2 ! ! D44 D(11,9,12,14) -20.2447 estimate D2E/DX2 ! ! D45 D(11,9,12,15) 99.7553 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= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 6 0 1.965757 0.889981 1.690000 10 1 0 2.711879 1.202460 2.420588 11 1 0 2.456420 0.665084 0.743020 12 6 0 1.242803 1.692381 1.543058 13 1 0 1.275071 2.371095 2.395353 14 1 0 1.487786 2.240015 0.633014 15 1 0 0.242596 1.268433 1.453866 16 35 0 -0.900383 1.559508 2.176667 17 1 0 -0.513831 -0.889981 1.903333 18 1 0 -1.027662 0.000000 -0.363333 19 1 0 0.513831 0.889981 -0.363333 20 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 4.162607 2.740870 2.163046 1.090000 1.779963 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 C 2.740870 2.163046 1.090000 2.163046 2.488748 10 H 3.828765 3.094452 1.779963 2.099696 1.964537 11 H 2.651116 2.666742 1.779963 3.094452 3.281829 12 C 2.605713 2.099696 1.779963 2.666742 3.196763 13 H 3.603556 2.824806 2.402154 2.662428 3.083934 14 H 2.762586 2.837922 2.652595 3.712471 4.128923 15 H 1.944608 1.294293 1.852231 2.765632 3.588463 16 Br 2.825001 1.910000 2.825001 3.157905 4.126096 17 H 2.163046 1.090000 2.163046 2.740870 3.737486 18 H 1.090000 2.163046 3.462461 4.669429 5.564459 19 H 1.090000 2.163046 2.740870 4.162607 4.828941 20 H 1.090000 2.163046 2.740870 4.162607 4.828941 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 C 2.488748 3.059760 1.779963 0.000000 10 H 2.367169 3.143908 2.338539 1.090000 0.000000 11 H 3.561378 3.879570 1.885670 1.090000 1.779963 12 C 2.561679 3.547809 2.685675 1.090000 1.779963 13 H 2.178291 3.631235 3.407226 1.779963 1.852231 14 H 3.629245 4.598446 3.338046 1.779963 2.402154 15 H 2.625063 3.377348 2.771965 1.779963 2.652595 16 Br 2.645121 3.542372 3.801526 2.983264 3.638051 17 H 3.080996 2.514809 2.488748 3.059760 3.879570 18 H 4.828941 4.828941 3.737486 3.737486 4.814592 19 H 4.340783 4.691553 3.080996 2.514809 3.560797 20 H 4.691553 4.340783 2.514809 3.080996 4.118245 11 12 13 14 15 11 H 0.000000 12 C 1.779963 0.000000 13 H 2.652595 1.090000 0.000000 14 H 1.852231 1.090000 1.779963 0.000000 15 H 2.402154 1.090000 1.779963 1.779963 0.000000 16 Br 3.758119 2.238830 2.332187 2.923919 1.383318 17 H 3.547809 3.143908 3.751916 3.926456 2.330870 18 H 3.715532 3.413721 4.305232 3.512528 2.554347 19 H 2.246831 2.193074 3.222349 1.940075 1.875901 20 H 2.723215 3.291553 4.338716 3.426102 2.834525 16 17 18 19 20 16 Br 0.000000 17 H 2.494821 0.000000 18 H 2.983264 2.488748 0.000000 19 H 2.983264 3.059760 1.779963 0.000000 20 H 3.801526 2.488748 1.779963 1.779963 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 0.021694 2.094073 -0.383075 2 6 0 0.139108 0.612181 -0.785331 3 6 0 1.495587 0.057693 -0.311932 4 6 0 1.613002 -1.424199 -0.714188 5 1 0 2.573107 -1.816661 -0.379120 6 1 0 0.806494 -1.991713 -0.249891 7 1 0 1.542509 -1.513093 -1.798268 8 1 0 2.302095 0.625208 -0.776229 9 6 0 1.566080 0.146588 0.772148 10 1 0 2.169533 -0.671559 1.165314 11 1 0 2.032056 1.097856 1.029161 12 6 0 0.567144 0.102362 1.206048 13 1 0 0.380754 -0.901620 1.587334 14 1 0 0.493587 0.820600 2.022641 15 1 0 -0.171847 0.343880 0.442070 16 35 0 -1.274131 -0.382271 0.028254 17 1 0 0.068615 0.523287 -1.869411 18 1 0 -0.938411 2.486536 -0.718143 19 1 0 0.092187 2.182968 0.701005 20 1 0 0.828202 2.661588 -0.847372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7490749 1.6686919 1.3762646 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 627.6893884013 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 6.53D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2807.34941204 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.90393 -61.86749 -56.38724 -56.38291 -56.38274 Alpha occ. eigenvalues -- -10.23809 -10.19327 -10.17199 -10.16807 -10.11170 Alpha occ. eigenvalues -- -10.09022 -8.58220 -6.53717 -6.52225 -6.52138 Alpha occ. eigenvalues -- -2.65293 -2.64920 -2.64801 -2.63614 -2.63605 Alpha occ. eigenvalues -- -1.01785 -0.87542 -0.76355 -0.74552 -0.67085 Alpha occ. eigenvalues -- -0.63528 -0.58498 -0.56454 -0.50872 -0.50524 Alpha occ. eigenvalues -- -0.43660 -0.42139 -0.41451 -0.40126 -0.38809 Alpha occ. eigenvalues -- -0.36912 -0.35889 -0.32731 -0.29897 -0.27991 Alpha occ. eigenvalues -- -0.24514 -0.15853 Alpha virt. eigenvalues -- -0.00207 0.05009 0.06991 0.11428 0.12413 Alpha virt. eigenvalues -- 0.13782 0.15009 0.15904 0.17509 0.19094 Alpha virt. eigenvalues -- 0.19709 0.20886 0.23091 0.23536 0.25988 Alpha virt. eigenvalues -- 0.27346 0.28916 0.32256 0.34363 0.39209 Alpha virt. eigenvalues -- 0.41064 0.43517 0.46671 0.47910 0.48522 Alpha virt. eigenvalues -- 0.51220 0.54895 0.56094 0.56892 0.60571 Alpha virt. eigenvalues -- 0.62485 0.63506 0.65327 0.68564 0.70014 Alpha virt. eigenvalues -- 0.73135 0.74843 0.77110 0.77872 0.81159 Alpha virt. eigenvalues -- 0.83366 0.86231 0.87132 0.88463 0.90103 Alpha virt. eigenvalues -- 0.90874 0.92107 0.92976 0.96337 0.97619 Alpha virt. eigenvalues -- 0.98402 0.99886 1.01295 1.02801 1.06896 Alpha virt. eigenvalues -- 1.14481 1.19921 1.23387 1.24945 1.33055 Alpha virt. eigenvalues -- 1.43650 1.46277 1.51471 1.54459 1.62141 Alpha virt. eigenvalues -- 1.66224 1.68628 1.76963 1.83661 1.85282 Alpha virt. eigenvalues -- 1.89032 1.90965 1.93109 1.95852 2.04233 Alpha virt. eigenvalues -- 2.08203 2.13732 2.19555 2.20783 2.25581 Alpha virt. eigenvalues -- 2.26504 2.28855 2.30688 2.36006 2.37584 Alpha virt. eigenvalues -- 2.43783 2.51396 2.54793 2.56671 2.64879 Alpha virt. eigenvalues -- 2.73205 2.83378 2.94566 3.10864 3.50987 Alpha virt. eigenvalues -- 3.52210 4.19640 4.30557 4.38492 4.48196 Alpha virt. eigenvalues -- 4.65583 4.80676 8.70846 74.79162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188694 0.357038 -0.049070 0.006295 -0.000159 0.000150 2 C 0.357038 5.581093 0.481433 -0.085481 0.005532 -0.015336 3 C -0.049070 0.481433 5.223078 0.391309 -0.024084 -0.040752 4 C 0.006295 -0.085481 0.391309 5.230876 0.368193 0.374112 5 H -0.000159 0.005532 -0.024084 0.368193 0.560119 -0.029307 6 H 0.000150 -0.015336 -0.040752 0.374112 -0.029307 0.542706 7 H -0.000059 -0.000377 -0.036625 0.359271 -0.025587 -0.023880 8 H -0.006562 -0.049539 0.370314 -0.036381 -0.003519 0.005662 9 C 0.017957 -0.051394 0.392271 -0.097990 -0.012118 -0.004054 10 H -0.002220 0.017759 -0.122695 -0.052327 0.010526 0.002430 11 H 0.013621 -0.016740 -0.103690 0.022049 -0.000187 -0.000575 12 C -0.050798 -0.339005 -0.272972 0.024645 -0.001836 0.006476 13 H 0.004022 -0.000381 0.013083 0.008357 0.000878 -0.003886 14 H -0.006591 0.016197 0.040611 -0.001388 0.000007 -0.000107 15 H -0.048756 -0.221811 -0.218587 0.004802 -0.000899 0.006445 16 Br -0.035071 0.354594 0.060331 -0.025508 0.000571 0.008749 17 H -0.037380 0.301161 -0.054523 -0.004234 -0.000057 0.000449 18 H 0.363343 -0.035527 0.003710 -0.000106 0.000002 0.000004 19 H 0.380676 -0.045465 -0.008956 -0.000118 0.000004 -0.000002 20 H 0.360307 -0.028877 -0.000269 -0.000047 -0.000008 -0.000005 7 8 9 10 11 12 1 C -0.000059 -0.006562 0.017957 -0.002220 0.013621 -0.050798 2 C -0.000377 -0.049539 -0.051394 0.017759 -0.016740 -0.339005 3 C -0.036625 0.370314 0.392271 -0.122695 -0.103690 -0.272972 4 C 0.359271 -0.036381 -0.097990 -0.052327 0.022049 0.024645 5 H -0.025587 -0.003519 -0.012118 0.010526 -0.000187 -0.001836 6 H -0.023880 0.005662 -0.004054 0.002430 -0.000575 0.006476 7 H 0.569668 -0.003224 0.011151 0.002623 -0.000695 -0.000807 8 H -0.003224 0.671254 -0.081612 0.003362 -0.042094 0.035164 9 C 0.011151 -0.081612 5.095501 0.413708 0.373176 0.183023 10 H 0.002623 0.003362 0.413708 0.709232 -0.025919 -0.054145 11 H -0.000695 -0.042094 0.373176 -0.025919 0.775040 -0.035118 12 C -0.000807 0.035164 0.183023 -0.054145 -0.035118 6.131087 13 H -0.000429 -0.001966 -0.094739 -0.042209 0.019545 0.428039 14 H 0.000005 -0.002261 -0.017554 -0.003205 -0.065328 0.299308 15 H 0.001128 0.012457 -0.095998 0.031684 0.002756 0.727714 16 Br -0.000443 0.001883 0.031055 -0.014540 -0.005721 -0.559632 17 H 0.005252 0.004375 0.004173 0.000579 0.000283 0.031128 18 H -0.000002 0.000014 -0.000716 0.000043 0.000210 0.003870 19 H 0.000008 -0.000062 0.003318 -0.000035 -0.003203 0.007227 20 H -0.000008 0.003788 -0.001720 -0.000013 -0.000322 -0.000569 13 14 15 16 17 18 1 C 0.004022 -0.006591 -0.048756 -0.035071 -0.037380 0.363343 2 C -0.000381 0.016197 -0.221811 0.354594 0.301161 -0.035527 3 C 0.013083 0.040611 -0.218587 0.060331 -0.054523 0.003710 4 C 0.008357 -0.001388 0.004802 -0.025508 -0.004234 -0.000106 5 H 0.000878 0.000007 -0.000899 0.000571 -0.000057 0.000002 6 H -0.003886 -0.000107 0.006445 0.008749 0.000449 0.000004 7 H -0.000429 0.000005 0.001128 -0.000443 0.005252 -0.000002 8 H -0.001966 -0.002261 0.012457 0.001883 0.004375 0.000014 9 C -0.094739 -0.017554 -0.095998 0.031055 0.004173 -0.000716 10 H -0.042209 -0.003205 0.031684 -0.014540 0.000579 0.000043 11 H 0.019545 -0.065328 0.002756 -0.005721 0.000283 0.000210 12 C 0.428039 0.299308 0.727714 -0.559632 0.031128 0.003870 13 H 0.650865 -0.020045 -0.047260 -0.046536 -0.000804 -0.000015 14 H -0.020045 0.664087 -0.054165 0.031741 -0.000794 -0.000233 15 H -0.047260 -0.054165 0.975366 -0.441808 0.033985 0.005981 16 Br -0.046536 0.031741 -0.441808 35.885526 -0.043011 -0.004278 17 H -0.000804 -0.000794 0.033985 -0.043011 0.619481 0.000641 18 H -0.000015 -0.000233 0.005981 -0.004278 0.000641 0.539201 19 H 0.000098 0.002170 0.002271 -0.002158 0.003985 -0.024161 20 H -0.000100 0.000142 0.000691 0.005149 -0.001052 -0.024558 19 20 1 C 0.380676 0.360307 2 C -0.045465 -0.028877 3 C -0.008956 -0.000269 4 C -0.000118 -0.000047 5 H 0.000004 -0.000008 6 H -0.000002 -0.000005 7 H 0.000008 -0.000008 8 H -0.000062 0.003788 9 C 0.003318 -0.001720 10 H -0.000035 -0.000013 11 H -0.003203 -0.000322 12 C 0.007227 -0.000569 13 H 0.000098 -0.000100 14 H 0.002170 0.000142 15 H 0.002271 0.000691 16 Br -0.002158 0.005149 17 H 0.003985 -0.001052 18 H -0.024161 -0.024558 19 H 0.519554 -0.024780 20 H -0.024780 0.546929 Mulliken charges: 1 1 C -0.455440 2 C -0.224874 3 C -0.043916 4 C -0.486329 5 H 0.151928 6 H 0.170720 7 H 0.143030 8 H 0.118947 9 C -0.067436 10 H 0.125359 11 H 0.092913 12 C -0.562796 13 H 0.133485 14 H 0.117404 15 H 0.324005 16 Br -0.200892 17 H 0.136362 18 H 0.172577 19 H 0.189631 20 H 0.165321 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072089 2 C -0.088511 3 C 0.075030 4 C -0.020651 9 C 0.150837 12 C 0.012098 16 Br -0.200892 Electronic spatial extent (au): = 1005.2994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4200 Y= 0.8862 Z= -0.3012 Tot= 1.7007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0044 YY= -55.8741 ZZ= -59.4361 XY= -0.3103 XZ= -1.4241 YZ= -1.5615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5662 YY= 2.5641 ZZ= -0.9979 XY= -0.3103 XZ= -1.4241 YZ= -1.5615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.6849 YYY= -8.3071 ZZZ= -2.0838 XYY= -12.4534 XXY= -4.9111 XXZ= 2.7290 XZZ= -13.4810 YZZ= -3.2254 YYZ= 1.9288 XYZ= 0.3785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -591.1154 YYYY= -427.6653 ZZZZ= -257.5620 XXXY= 14.6036 XXXZ= -11.5669 YYYX= 18.9256 YYYZ= -6.9851 ZZZX= -3.1497 ZZZY= -0.5293 XXYY= -163.9236 XXZZ= -145.0251 YYZZ= -112.0465 XXYZ= -6.7942 YYXZ= -0.3293 ZZXY= 5.3701 N-N= 6.276893884013D+02 E-N=-7.936682431529D+03 KE= 2.794733744813D+03 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 6 -0.014911273 -0.004921699 0.000174133 2 6 -0.032200295 -0.140078633 -0.011326911 3 6 -0.330887927 -0.676690105 0.305799370 4 6 -0.016254086 -0.027029759 0.014362423 5 1 0.001661150 -0.002461812 0.001131946 6 1 0.000039058 -0.001117651 0.005128753 7 1 -0.002824773 -0.000803463 0.009484717 8 1 -0.013030461 -0.032074889 0.013651834 9 6 0.852078095 0.066177559 -0.179698037 10 1 0.040865429 -0.002370574 -0.013379157 11 1 0.028379549 -0.004800975 -0.013924303 12 6 -0.345743908 0.675670999 -0.148715045 13 1 -0.020691690 0.021434360 -0.006246776 14 1 -0.011838985 0.036625461 0.001794391 15 1 0.172960464 0.090337809 -0.097695771 16 35 -0.292837388 0.018937139 0.130258706 17 1 -0.010045260 -0.007733668 0.001621940 18 1 -0.001656817 -0.001345548 -0.004004089 19 1 -0.004023688 -0.004198615 -0.008198086 20 1 0.000962805 -0.003555935 -0.000220038 ------------------------------------------------------------------- Cartesian Forces: Max 0.852078095 RMS 0.191565794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.211180133 RMS 0.189736048 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.04556 0.04568 Eigenvalues --- 0.05255 0.05463 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.06189 0.06189 0.07476 0.08432 Eigenvalues --- 0.08673 0.09152 0.09602 0.09602 0.10806 Eigenvalues --- 0.13324 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.16074 0.17480 0.17771 0.22002 Eigenvalues --- 0.23246 0.28519 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 1.87198 1.87198 RFO step: Lambda=-1.51734014D+00 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.15753203 RMS(Int)= 0.00669458 Iteration 2 RMS(Cart)= 0.01426162 RMS(Int)= 0.00041916 Iteration 3 RMS(Cart)= 0.00012086 RMS(Int)= 0.00041552 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00041552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01224 0.00000 0.00273 0.00273 2.91291 R2 2.05980 0.00290 0.00000 0.00062 0.00062 2.06043 R3 2.05980 -0.00259 0.00000 -0.00056 -0.00056 2.05924 R4 2.05980 0.00343 0.00000 0.00074 0.00074 2.06054 R5 2.91018 0.29833 0.00000 0.06654 0.06654 2.97672 R6 3.60938 0.19693 0.00000 0.04671 0.04671 3.65609 R7 2.05980 0.01159 0.00000 0.00250 0.00250 2.06230 R8 2.91018 0.03010 0.00000 0.00671 0.00671 2.91689 R9 2.05980 0.01550 0.00000 0.00334 0.00334 2.06314 R10 2.05980 1.21118 0.00000 0.14367 0.14367 2.20347 R11 2.05980 0.00195 0.00000 0.00042 0.00042 2.06022 R12 2.05980 0.00078 0.00000 0.00017 0.00017 2.05997 R13 2.05980 0.00515 0.00000 0.00111 0.00111 2.06091 R14 2.05980 0.01832 0.00000 0.00395 0.00395 2.06375 R15 2.05980 0.02586 0.00000 0.00557 0.00557 2.06538 R16 2.05980 0.77664 0.00000 0.09213 0.09213 2.15193 R17 2.05980 0.00785 0.00000 0.00169 0.00169 2.06149 R18 2.05980 0.01424 0.00000 0.00307 0.00307 2.06287 R19 2.05980 -0.18585 0.00000 -0.04006 -0.04006 2.01975 A1 1.91063 0.00244 0.00000 0.00058 0.00058 1.91121 A2 1.91063 0.01452 0.00000 0.00350 0.00350 1.91413 A3 1.91063 -0.00475 0.00000 -0.00115 -0.00115 1.90948 A4 1.91063 -0.00673 0.00000 -0.00159 -0.00159 1.90904 A5 1.91063 -0.00166 0.00000 -0.00043 -0.00043 1.91020 A6 1.91063 -0.00382 0.00000 -0.00090 -0.00090 1.90973 A7 1.91063 -0.05375 0.00000 -0.01109 -0.01128 1.89936 A8 1.91063 -0.01277 0.00000 -0.00221 -0.00249 1.90814 A9 1.91063 0.03891 0.00000 0.00817 0.00797 1.91860 A10 1.91063 0.22618 0.00000 0.05507 0.05515 1.96579 A11 1.91063 -0.07204 0.00000 -0.01833 -0.01821 1.89242 A12 1.91063 -0.12652 0.00000 -0.03161 -0.03136 1.87927 A13 1.91063 -0.22806 0.00000 -0.05362 -0.05387 1.85676 A14 1.91063 -0.09770 0.00000 -0.02425 -0.02386 1.88677 A15 1.91063 0.46935 0.00000 0.11362 0.11408 2.02472 A16 1.91063 0.10785 0.00000 0.02423 0.02285 1.93348 A17 1.91063 -0.07927 0.00000 -0.01806 -0.01696 1.89368 A18 1.91063 -0.17218 0.00000 -0.04192 -0.04181 1.86882 A19 1.91063 -0.00227 0.00000 -0.00055 -0.00055 1.91009 A20 1.91063 0.00578 0.00000 0.00139 0.00139 1.91202 A21 1.91063 0.01081 0.00000 0.00259 0.00259 1.91323 A22 1.91063 -0.00202 0.00000 -0.00049 -0.00049 1.91015 A23 1.91063 -0.00461 0.00000 -0.00111 -0.00111 1.90952 A24 1.91063 -0.00770 0.00000 -0.00184 -0.00184 1.90879 A25 1.91063 -0.21012 0.00000 -0.04882 -0.04891 1.86173 A26 1.91063 -0.14780 0.00000 -0.03360 -0.03330 1.87734 A27 1.91063 0.62528 0.00000 0.14502 0.14582 2.05646 A28 1.91063 0.08260 0.00000 0.01784 0.01560 1.92623 A29 1.91063 -0.14940 0.00000 -0.03401 -0.03349 1.87714 A30 1.91063 -0.20055 0.00000 -0.04643 -0.04660 1.86404 A31 1.91063 0.04290 0.00000 0.01041 0.01035 1.92098 A32 1.91063 0.01865 0.00000 0.00433 0.00432 1.91495 A33 1.91063 0.03071 0.00000 0.00738 0.00733 1.91797 A34 1.91063 -0.03612 0.00000 -0.00870 -0.00872 1.90192 A35 1.91063 0.00077 0.00000 0.00047 0.00037 1.91101 A36 1.91063 -0.05691 0.00000 -0.01389 -0.01388 1.89675 D1 3.14159 -0.11345 0.00000 -0.02842 -0.02842 3.11318 D2 -1.04720 0.12283 0.00000 0.03088 0.03084 -1.01636 D3 1.04720 -0.01613 0.00000 -0.00419 -0.00416 1.04304 D4 -1.04720 -0.11131 0.00000 -0.02788 -0.02787 -1.07507 D5 1.04720 0.12497 0.00000 0.03142 0.03138 1.07858 D6 3.14159 -0.01398 0.00000 -0.00364 -0.00361 3.13799 D7 1.04720 -0.11000 0.00000 -0.02754 -0.02754 1.01966 D8 3.14159 0.12628 0.00000 0.03176 0.03172 -3.10988 D9 -1.04720 -0.01267 0.00000 -0.00331 -0.00327 -1.05047 D10 3.14159 0.01682 0.00000 0.00514 0.00438 -3.13722 D11 -1.04720 -0.05058 0.00000 -0.01287 -0.01264 -1.05984 D12 1.04720 -0.03386 0.00000 -0.00949 -0.00889 1.03830 D13 1.04720 -0.07313 0.00000 -0.01909 -0.02004 1.02716 D14 3.14159 -0.14053 0.00000 -0.03710 -0.03705 3.10454 D15 -1.04720 -0.12381 0.00000 -0.03372 -0.03331 -1.08050 D16 -1.04720 -0.01256 0.00000 -0.00287 -0.00351 -1.05071 D17 1.04720 -0.07996 0.00000 -0.02088 -0.02053 1.02667 D18 3.14159 -0.06324 0.00000 -0.01749 -0.01678 3.12481 D19 3.14159 -0.19419 0.00000 -0.04789 -0.04803 3.09356 D20 -1.04720 -0.19451 0.00000 -0.04797 -0.04811 -1.09531 D21 1.04720 -0.19378 0.00000 -0.04778 -0.04792 0.99927 D22 1.04720 -0.00092 0.00000 -0.00019 -0.00019 1.04701 D23 3.14159 -0.00124 0.00000 -0.00027 -0.00027 3.14133 D24 -1.04720 -0.00051 0.00000 -0.00008 -0.00008 -1.04728 D25 -1.04720 0.19245 0.00000 0.04737 0.04751 -0.99969 D26 1.04720 0.19213 0.00000 0.04729 0.04743 1.09463 D27 3.14159 0.19286 0.00000 0.04748 0.04762 -3.09398 D28 2.59133 0.01342 0.00000 0.00425 0.00404 2.59538 D29 -1.59746 -0.10460 0.00000 -0.02437 -0.02368 -1.62114 D30 0.49694 -0.05782 0.00000 -0.01300 -0.01221 0.48472 D31 0.49694 0.05386 0.00000 0.01140 0.01071 0.50765 D32 2.59133 -0.06416 0.00000 -0.01722 -0.01702 2.57432 D33 -1.59746 -0.01739 0.00000 -0.00585 -0.00555 -1.60301 D34 -1.59746 0.07575 0.00000 0.01845 0.01746 -1.58000 D35 0.49694 -0.04227 0.00000 -0.01017 -0.01027 0.48667 D36 2.59133 0.00450 0.00000 0.00120 0.00120 2.59253 D37 1.74106 -0.02497 0.00000 -0.00631 -0.00598 1.73508 D38 -2.44773 -0.03152 0.00000 -0.00794 -0.00762 -2.45535 D39 -0.35334 -0.07099 0.00000 -0.01778 -0.01749 -0.37083 D40 -0.35334 -0.05904 0.00000 -0.01450 -0.01424 -0.36758 D41 1.74106 -0.06558 0.00000 -0.01613 -0.01588 1.72517 D42 -2.44773 -0.10506 0.00000 -0.02597 -0.02575 -2.47349 D43 -2.44773 0.05410 0.00000 0.01291 0.01238 -2.43535 D44 -0.35334 0.04756 0.00000 0.01128 0.01073 -0.34260 D45 1.74106 0.00808 0.00000 0.00144 0.00086 1.74192 Item Value Threshold Converged? Maximum Force 1.211180 0.000450 NO RMS Force 0.189736 0.000300 NO Maximum Displacement 0.713843 0.001800 NO RMS Displacement 0.167552 0.001200 NO Predicted change in Energy=-5.753598D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101738 -0.089125 0.021604 2 6 0 -0.068082 -0.106939 1.562579 3 6 0 1.429878 -0.006995 2.039466 4 6 0 1.398462 -0.035945 3.582427 5 1 0 2.418636 -0.018400 3.966512 6 1 0 0.856334 0.834302 3.952645 7 1 0 0.899135 -0.944266 3.921552 8 1 0 1.969316 -0.871130 1.646743 9 6 0 2.012466 0.943968 1.699050 10 1 0 2.736470 1.166185 2.485878 11 1 0 2.527303 0.699157 0.766554 12 6 0 1.413839 1.893080 1.505174 13 1 0 1.477702 2.558493 2.367264 14 1 0 1.813029 2.407834 0.629206 15 1 0 0.390519 1.646182 1.320249 16 35 0 -1.163986 1.334641 2.243735 17 1 0 -0.486208 -1.044479 1.932948 18 1 0 -1.132154 -0.186959 -0.321169 19 1 0 0.313185 0.850004 -0.343540 20 1 0 0.489379 -0.920614 -0.363310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541445 0.000000 3 C 2.534632 1.575212 0.000000 4 C 3.864310 2.497114 1.543553 0.000000 5 H 4.681836 3.459841 2.165937 1.090222 0.000000 6 H 4.150145 2.730000 2.167253 1.090088 1.779910 7 H 4.116140 2.683539 2.168505 1.090587 1.779925 8 H 2.746248 2.177628 1.091767 2.184098 2.512045 9 C 2.889804 2.334890 1.166029 2.210055 2.496500 10 H 3.962812 3.215407 1.811855 2.106610 1.922638 11 H 2.843975 2.831867 1.822991 3.121506 3.281224 12 C 2.902946 2.489872 1.973831 2.834846 3.274379 13 H 3.873840 3.184572 2.586787 2.866009 3.175425 14 H 3.204734 3.276255 2.822593 3.855572 4.170249 15 H 2.222631 1.828243 2.080993 2.993818 3.726499 16 Br 2.844881 1.934717 2.927429 3.199490 4.199269 17 H 2.171118 1.091322 2.181537 2.699982 3.691388 18 H 1.090331 2.164984 3.488407 4.654555 5.569625 19 H 1.089704 2.166655 2.767700 4.168447 4.874792 20 H 1.090391 2.163765 2.737256 4.144625 4.825286 6 7 8 9 10 6 H 0.000000 7 H 1.779355 0.000000 8 H 3.076429 2.515033 0.000000 9 C 2.535224 3.121610 1.816365 0.000000 10 H 2.407585 3.144991 2.333094 1.092090 0.000000 11 H 3.600219 3.912261 1.884645 1.092950 1.793862 12 C 2.724323 3.762225 2.823022 1.138751 1.799864 13 H 2.423296 3.875548 3.538807 1.827341 1.880715 14 H 3.799541 4.786577 3.436774 1.824073 2.416954 15 H 2.793858 3.706196 2.989325 1.807569 2.663189 16 Br 2.693029 3.502136 3.878068 3.246406 3.911594 17 H 3.067803 2.425647 2.478218 3.201875 3.946951 18 H 4.823126 4.764486 3.736293 3.904986 4.967571 19 H 4.330411 4.664092 3.109068 2.658676 3.738701 20 H 4.673527 4.304475 2.496593 3.170141 4.185931 11 12 13 14 15 11 H 0.000000 12 C 1.791874 0.000000 13 H 2.668533 1.090895 0.000000 14 H 1.857048 1.091624 1.776510 0.000000 15 H 2.401933 1.068804 1.763666 1.755332 0.000000 16 Br 4.026353 2.739071 2.914033 3.552614 1.834767 17 H 3.671783 3.524546 4.126376 4.347953 2.895463 18 H 3.919179 3.760874 4.645054 4.038597 2.893647 19 H 2.481407 2.391065 3.409325 2.371203 1.846097 20 H 2.837848 3.501819 4.531777 3.716948 3.071252 16 17 18 19 20 16 Br 0.000000 17 H 2.493227 0.000000 18 H 2.982451 2.496723 0.000000 19 H 3.018427 3.067653 1.778988 0.000000 20 H 3.823150 2.497982 1.780279 1.779473 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.003783 2.080432 -0.467477 2 6 0 0.044031 0.582642 -0.828573 3 6 0 1.473837 0.021101 -0.479830 4 6 0 1.461382 -1.472879 -0.867675 5 1 0 2.448072 -1.901762 -0.691359 6 1 0 0.723166 -2.000456 -0.263528 7 1 0 1.205037 -1.575182 -1.922758 8 1 0 2.207776 0.569356 -1.073721 9 6 0 1.800273 0.110971 0.635959 10 1 0 2.452149 -0.740843 0.841217 11 1 0 2.353164 1.047614 0.743424 12 6 0 0.983831 0.117737 1.429768 13 1 0 0.886890 -0.873259 1.875394 14 1 0 1.236905 0.835532 2.212306 15 1 0 0.052308 0.404116 0.990913 16 35 0 -1.370047 -0.347477 0.108653 17 1 0 -0.126189 0.452383 -1.898639 18 1 0 -0.980214 2.487541 -0.731419 19 1 0 0.162977 2.205410 0.602115 20 1 0 0.772189 2.611209 -1.019832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5553187 1.4432403 1.2677514 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 595.0742058471 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.25D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998326 0.007988 -0.055018 0.015969 Ang= 6.63 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2807.77000255 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0053 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 6 -0.012254231 -0.002208831 0.008331524 2 6 0.019342728 -0.041429736 -0.023439616 3 6 -0.252492835 -0.425657663 0.188170323 4 6 -0.010634367 -0.025641114 0.007361521 5 1 0.001863425 -0.002392672 0.002741522 6 1 -0.000388881 -0.000027105 0.003571819 7 1 -0.002575772 -0.000904204 0.009284059 8 1 -0.014369000 -0.026118817 0.012997395 9 6 0.559285928 -0.084633121 -0.073703544 10 1 0.038382246 -0.006436835 -0.014655650 11 1 0.025564570 -0.006988889 -0.006269400 12 6 -0.270232201 0.535738541 -0.111402075 13 1 -0.022008620 0.022383566 -0.003412695 14 1 -0.008066085 0.028523826 0.002498485 15 1 0.025353312 0.049729167 -0.022191900 16 35 -0.071523343 -0.010721965 0.032391453 17 1 -0.003661916 0.002574304 0.001331951 18 1 -0.001193178 -0.000373196 -0.004715391 19 1 -0.002146810 -0.002329482 -0.007254561 20 1 0.001755028 -0.003085774 -0.001635219 ------------------------------------------------------------------- Cartesian Forces: Max 0.559285928 RMS 0.128933265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.697833429 RMS 0.103460654 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.21D-01 DEPred=-5.75D-01 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0222D+00 Trust test= 7.31D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.04665 0.04903 Eigenvalues --- 0.05119 0.05670 0.05698 0.05700 0.05715 Eigenvalues --- 0.05722 0.06188 0.06236 0.07296 0.07983 Eigenvalues --- 0.08551 0.09103 0.09545 0.09586 0.11624 Eigenvalues --- 0.13932 0.15910 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.17089 0.17933 0.19104 0.23252 Eigenvalues --- 0.27548 0.28510 0.28519 0.34031 0.34795 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.56071 1.69769 3.36213 RFO step: Lambda=-6.32414249D-01 EMin= 2.36823342D-03 Quartic linear search produced a step of 1.60457. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.19529889 RMS(Int)= 0.04309313 Iteration 2 RMS(Cart)= 0.08027712 RMS(Int)= 0.01338402 Iteration 3 RMS(Cart)= 0.03135342 RMS(Int)= 0.00137769 Iteration 4 RMS(Cart)= 0.00011407 RMS(Int)= 0.00137656 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00137656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91291 0.00548 0.00438 0.00312 0.00750 2.92041 R2 2.06043 0.00264 0.00100 0.00326 0.00427 2.06469 R3 2.05924 -0.00039 -0.00090 0.00083 -0.00007 2.05917 R4 2.06054 0.00388 0.00119 0.00530 0.00648 2.06702 R5 2.97672 0.06840 0.10677 -0.05652 0.05025 3.02697 R6 3.65609 0.04393 0.07495 -0.04781 0.02713 3.68322 R7 2.06230 -0.00036 0.00401 -0.00771 -0.00370 2.05860 R8 2.91689 0.02374 0.01077 0.02848 0.03925 2.95615 R9 2.06314 0.00890 0.00536 0.00750 0.01286 2.07600 R10 2.20347 0.67993 0.23053 0.25557 0.48610 2.68958 R11 2.06022 0.00267 0.00067 0.00389 0.00456 2.06479 R12 2.05997 0.00139 0.00027 0.00217 0.00243 2.06240 R13 2.06091 0.00482 0.00178 0.00603 0.00782 2.06873 R14 2.06375 0.01358 0.00634 0.01468 0.02102 2.08477 R15 2.06538 0.01896 0.00894 0.02033 0.02927 2.09465 R16 2.15193 0.69783 0.14782 0.35869 0.50652 2.65844 R17 2.06149 0.00967 0.00271 0.01361 0.01632 2.07781 R18 2.06287 0.00850 0.00492 0.00750 0.01243 2.07530 R19 2.01975 -0.03192 -0.06427 0.05212 -0.01215 2.00760 A1 1.91121 0.00404 0.00092 0.00762 0.00849 1.91970 A2 1.91413 0.01106 0.00561 0.01482 0.02037 1.93450 A3 1.90948 -0.00252 -0.00185 -0.00233 -0.00416 1.90532 A4 1.90904 -0.00639 -0.00256 -0.00965 -0.01233 1.89671 A5 1.91020 -0.00234 -0.00069 -0.00437 -0.00505 1.90515 A6 1.90973 -0.00387 -0.00145 -0.00614 -0.00758 1.90216 A7 1.89936 0.00377 -0.01809 0.04433 0.02551 1.92487 A8 1.90814 -0.00726 -0.00400 -0.00617 -0.01173 1.89642 A9 1.91860 0.00287 0.01279 -0.01856 -0.00598 1.91262 A10 1.96579 0.05361 0.08850 -0.05046 0.03805 2.00384 A11 1.89242 -0.02325 -0.02922 0.00408 -0.02461 1.86781 A12 1.87927 -0.03059 -0.05032 0.02616 -0.02360 1.85567 A13 1.85676 -0.05619 -0.08644 0.04271 -0.04613 1.81063 A14 1.88677 -0.03415 -0.03829 -0.00892 -0.04718 1.83959 A15 2.02472 0.11665 0.18306 -0.09430 0.09002 2.11474 A16 1.93348 0.01595 0.03666 -0.03575 -0.00287 1.93061 A17 1.89368 -0.00639 -0.02721 0.04082 0.01563 1.90930 A18 1.86882 -0.03568 -0.06709 0.05288 -0.01302 1.85580 A19 1.91009 0.00038 -0.00088 0.00266 0.00175 1.91184 A20 1.91202 0.00257 0.00223 0.00152 0.00371 1.91573 A21 1.91323 0.01091 0.00416 0.01732 0.02142 1.93465 A22 1.91015 -0.00190 -0.00078 -0.00299 -0.00377 1.90637 A23 1.90952 -0.00544 -0.00178 -0.00913 -0.01096 1.89856 A24 1.90879 -0.00655 -0.00295 -0.00942 -0.01244 1.89636 A25 1.86173 -0.05874 -0.07848 0.02278 -0.05593 1.80580 A26 1.87734 -0.04886 -0.05343 -0.00528 -0.06022 1.81712 A27 2.05646 0.19083 0.23398 -0.03267 0.20264 2.25909 A28 1.92623 0.01024 0.02503 -0.02384 -0.00652 1.91971 A29 1.87714 -0.04688 -0.05374 -0.00073 -0.05327 1.82387 A30 1.86404 -0.04988 -0.07477 0.03765 -0.03773 1.82631 A31 1.92098 0.02782 0.01660 0.03170 0.04630 1.96728 A32 1.91495 0.01937 0.00693 0.03168 0.03686 1.95181 A33 1.91797 0.05437 0.01177 0.10461 0.11320 2.03116 A34 1.90192 -0.02942 -0.01399 -0.04161 -0.05593 1.84599 A35 1.91101 -0.03436 0.00060 -0.08183 -0.08422 1.82678 A36 1.89675 -0.03946 -0.02228 -0.04706 -0.07195 1.82480 D1 3.11318 -0.03078 -0.04560 0.01801 -0.02751 3.08567 D2 -1.01636 0.03336 0.04948 -0.01980 0.02940 -0.98696 D3 1.04304 -0.00649 -0.00667 -0.00262 -0.00921 1.03383 D4 -1.07507 -0.02932 -0.04472 0.01999 -0.02457 -1.09964 D5 1.07858 0.03482 0.05036 -0.01782 0.03234 1.11092 D6 3.13799 -0.00503 -0.00579 -0.00063 -0.00627 3.13172 D7 1.01966 -0.02884 -0.04418 0.02012 -0.02394 0.99572 D8 -3.10988 0.03531 0.05089 -0.01769 0.03297 -3.07691 D9 -1.05047 -0.00454 -0.00525 -0.00051 -0.00564 -1.05611 D10 -3.13722 0.01617 0.00702 0.03306 0.03821 -3.09901 D11 -1.05984 -0.01298 -0.02028 0.00946 -0.00906 -1.06890 D12 1.03830 -0.00770 -0.01427 0.00875 -0.00421 1.03409 D13 1.02716 -0.01233 -0.03215 0.04298 0.00789 1.03505 D14 3.10454 -0.04148 -0.05946 0.01939 -0.03938 3.06516 D15 -1.08050 -0.03620 -0.05344 0.01867 -0.03453 -1.11503 D16 -1.05071 0.00829 -0.00563 0.03864 0.03100 -1.01971 D17 1.02667 -0.02086 -0.03294 0.01505 -0.01626 1.01041 D18 3.12481 -0.01557 -0.02693 0.01433 -0.01141 3.11340 D19 3.09356 -0.05645 -0.07707 0.01868 -0.05830 3.03526 D20 -1.09531 -0.05697 -0.07720 0.01757 -0.05957 -1.15488 D21 0.99927 -0.05671 -0.07690 0.01762 -0.05920 0.94007 D22 1.04701 0.00836 -0.00030 0.02342 0.02322 1.07024 D23 3.14133 0.00784 -0.00043 0.02231 0.02196 -3.11990 D24 -1.04728 0.00811 -0.00013 0.02236 0.02233 -1.02495 D25 -0.99969 0.04635 0.07623 -0.04474 0.03134 -0.96835 D26 1.09463 0.04583 0.07610 -0.04585 0.03007 1.12470 D27 -3.09398 0.04610 0.07640 -0.04580 0.03044 -3.06353 D28 2.59538 0.02110 0.00649 0.04271 0.04836 2.64373 D29 -1.62114 -0.02261 -0.03800 0.02407 -0.01111 -1.63226 D30 0.48472 0.00232 -0.01960 0.04729 0.02928 0.51401 D31 0.50765 0.02141 0.01719 0.01919 0.03332 0.54096 D32 2.57432 -0.02230 -0.02730 0.00055 -0.02615 2.54816 D33 -1.60301 0.00263 -0.00890 0.02377 0.01424 -1.58876 D34 -1.58000 0.02593 0.02801 0.00982 0.03565 -1.54435 D35 0.48667 -0.01778 -0.01648 -0.00881 -0.02382 0.46284 D36 2.59253 0.00715 0.00193 0.01441 0.01658 2.60911 D37 1.73508 -0.00629 -0.00959 0.00259 -0.00635 1.72874 D38 -2.45535 -0.01308 -0.01223 -0.00910 -0.02188 -2.47723 D39 -0.37083 -0.01613 -0.02806 0.01706 -0.01108 -0.38191 D40 -0.36758 -0.02072 -0.02285 -0.00473 -0.02616 -0.39373 D41 1.72517 -0.02751 -0.02549 -0.01641 -0.04169 1.68348 D42 -2.47349 -0.03056 -0.04132 0.00974 -0.03089 -2.50438 D43 -2.43535 0.01758 0.01986 0.00379 0.02352 -2.41183 D44 -0.34260 0.01079 0.01722 -0.00789 0.00799 -0.33462 D45 1.74192 0.00774 0.00138 0.01826 0.01879 1.76071 Item Value Threshold Converged? Maximum Force 0.697833 0.000450 NO RMS Force 0.103461 0.000300 NO Maximum Displacement 1.546568 0.001800 NO RMS Displacement 0.297455 0.001200 NO Predicted change in Energy=-2.989674D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243809 -0.288649 0.046193 2 6 0 -0.150258 -0.295751 1.588755 3 6 0 1.369796 -0.098595 2.053880 4 6 0 1.296415 -0.193480 3.613600 5 1 0 2.307073 -0.178703 4.028582 6 1 0 0.733212 0.653722 4.008760 7 1 0 0.801181 -1.118874 3.924739 8 1 0 1.915447 -0.957262 1.639367 9 6 0 2.108431 1.060766 1.685130 10 1 0 2.830561 1.178651 2.510786 11 1 0 2.637785 0.760639 0.758659 12 6 0 1.652326 2.366288 1.426997 13 1 0 1.782367 3.039263 2.286745 14 1 0 2.199244 2.833325 0.597056 15 1 0 0.628529 2.464591 1.160888 16 35 0 -1.399383 1.023138 2.295236 17 1 0 -0.477507 -1.262332 1.969986 18 1 0 -1.273051 -0.480082 -0.266478 19 1 0 0.069920 0.673942 -0.356753 20 1 0 0.405207 -1.071601 -0.356562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545413 0.000000 3 C 2.582760 1.601803 0.000000 4 C 3.886868 2.490646 1.564325 0.000000 5 H 4.730593 3.464813 2.187316 1.092637 0.000000 6 H 4.188625 2.745623 2.189241 1.091376 1.780550 7 H 4.101755 2.653222 2.205540 1.094723 1.778318 8 H 2.765436 2.169630 1.098574 2.205483 2.543201 9 C 3.168607 2.636494 1.423262 2.439569 2.658478 10 H 4.204633 3.450983 1.993478 2.335069 2.102416 11 H 3.148365 3.094867 2.005910 3.295497 3.418205 12 C 3.542688 3.218994 2.558995 3.385309 3.697825 13 H 4.494492 3.917211 3.173420 3.528076 3.696568 14 H 4.002334 4.036674 3.377347 4.367629 4.567199 15 H 3.095779 2.899838 2.813686 3.677935 4.245960 16 Br 2.848567 1.949076 2.997480 3.238143 4.264589 17 H 2.168791 1.089362 2.184914 2.643996 3.628492 18 H 1.092588 2.176357 3.537546 4.662542 5.599612 19 H 1.089666 2.184898 2.845635 4.245045 4.996300 20 H 1.093822 2.166735 2.772616 4.162635 4.862493 6 7 8 9 10 6 H 0.000000 7 H 1.775887 0.000000 8 H 3.099511 2.547671 0.000000 9 C 2.730599 3.387562 2.027751 0.000000 10 H 2.630275 3.375836 2.481719 1.103212 0.000000 11 H 3.768552 4.114577 2.061215 1.108440 1.811586 12 C 3.231587 4.371443 3.340707 1.406788 1.993318 13 H 3.123598 4.575571 4.050805 2.093492 2.147272 14 H 4.305769 5.352376 3.941510 2.081854 2.607464 15 H 3.376474 4.528785 3.687028 2.106102 2.885274 16 Br 2.760543 3.476489 3.916662 3.560674 4.238286 17 H 3.048559 2.340232 2.434873 3.487836 4.146587 18 H 4.856775 4.719829 3.745192 4.197309 5.225344 19 H 4.415662 4.698947 3.170377 2.911090 4.012312 20 H 4.705355 4.299833 2.505520 3.408293 4.378088 11 12 13 14 15 11 H 0.000000 12 C 1.998978 0.000000 13 H 2.873832 1.099532 0.000000 14 H 2.124725 1.098201 1.752497 0.000000 15 H 2.665023 1.062374 1.711474 1.709099 0.000000 16 Br 4.327666 3.445405 3.766744 4.371580 2.734403 17 H 3.907016 4.242395 4.869403 5.081765 3.970883 18 H 4.229058 4.418994 5.314161 4.876596 3.784769 19 H 2.800998 2.924005 3.938946 3.179104 2.412820 20 H 3.096001 4.068841 5.077680 4.401863 3.854501 16 17 18 19 20 16 Br 0.000000 17 H 2.485763 0.000000 18 H 2.972879 2.499315 0.000000 19 H 3.051857 3.076125 1.772990 0.000000 20 H 3.830993 2.495673 1.781730 1.777452 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.187341 1.995709 -0.818152 2 6 0 -0.161007 0.455979 -0.947917 3 6 0 1.338543 -0.088057 -0.802488 4 6 0 1.196831 -1.630757 -1.019535 5 1 0 2.188556 -2.088552 -1.047130 6 1 0 0.622098 -2.067341 -0.200891 7 1 0 0.682959 -1.846017 -1.961881 8 1 0 1.896513 0.369461 -1.630867 9 6 0 2.099498 0.155591 0.375331 10 1 0 2.785736 -0.707012 0.420820 11 1 0 2.666821 1.079393 0.144303 12 6 0 1.662936 0.328706 1.701415 13 1 0 1.759523 -0.586480 2.303142 14 1 0 2.248238 1.094786 2.227332 15 1 0 0.652292 0.629832 1.830101 16 35 0 -1.431693 -0.298652 0.322825 17 1 0 -0.510352 0.166977 -1.938444 18 1 0 -1.203148 2.366414 -0.974556 19 1 0 0.149418 2.307234 0.170240 20 1 0 0.473840 2.431082 -1.572961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483530 1.1749784 1.1431190 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 551.8761878066 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.32D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994067 0.061406 -0.089271 0.009549 Ang= 12.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.14337037 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0063 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 6 -0.006812300 -0.001220011 0.011892261 2 6 0.037836347 -0.005794884 -0.030560847 3 6 -0.080777672 -0.050776521 0.052724591 4 6 0.006100307 -0.010645253 -0.009944920 5 1 0.001011398 -0.000861284 0.003489870 6 1 0.000111514 0.000655924 0.001251209 7 1 -0.000245929 0.000013064 0.003148489 8 1 -0.006532668 -0.005925989 0.006180549 9 6 0.086877783 -0.022754158 -0.022976183 10 1 0.013270661 -0.006317187 -0.013197862 11 1 0.008852239 0.001200150 0.008309831 12 6 -0.026624819 0.093883379 -0.008172338 13 1 -0.002567964 0.001254014 -0.000924923 14 1 0.002394088 0.001011081 0.003077100 15 1 -0.022982178 -0.000002335 -0.006164457 16 35 -0.007602243 0.005527806 0.006221149 17 1 -0.003312242 0.000898659 0.002239196 18 1 -0.000215026 -0.000323957 -0.003156521 19 1 0.000390019 0.001599847 -0.002004334 20 1 0.000828686 -0.001422347 -0.001431862 ------------------------------------------------------------------- Cartesian Forces: Max 0.093883379 RMS 0.023924213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107607521 RMS 0.015876033 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.73D-01 DEPred=-2.99D-01 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 8.4853D-01 2.3992D+00 Trust test= 1.25D+00 RLast= 8.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.04520 0.04893 Eigenvalues --- 0.05242 0.05483 0.05549 0.05556 0.05668 Eigenvalues --- 0.05693 0.06198 0.06242 0.07051 0.07401 Eigenvalues --- 0.08767 0.08930 0.09029 0.09265 0.12831 Eigenvalues --- 0.14670 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16377 Eigenvalues --- 0.16551 0.17367 0.18370 0.19945 0.23445 Eigenvalues --- 0.27567 0.28518 0.28567 0.34008 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34885 0.78201 1.18030 2.22817 RFO step: Lambda=-5.77665035D-02 EMin= 2.36824210D-03 Quartic linear search produced a step of 0.50463. Iteration 1 RMS(Cart)= 0.15512687 RMS(Int)= 0.00934830 Iteration 2 RMS(Cart)= 0.01900806 RMS(Int)= 0.00193019 Iteration 3 RMS(Cart)= 0.00004659 RMS(Int)= 0.00192957 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00192957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92041 -0.00494 0.00378 -0.01902 -0.01524 2.90517 R2 2.06469 0.00116 0.00215 0.00533 0.00748 2.07217 R3 2.05917 0.00227 -0.00004 0.00831 0.00827 2.06744 R4 2.06702 0.00204 0.00327 0.00909 0.01236 2.07938 R5 3.02697 -0.01507 0.02536 -0.04875 -0.02339 3.00358 R6 3.68322 0.01087 0.01369 0.07582 0.08951 3.77273 R7 2.05860 0.00098 -0.00187 0.00297 0.00110 2.05970 R8 2.95615 -0.00172 0.01981 0.00602 0.02583 2.98197 R9 2.07600 -0.00094 0.00649 -0.00024 0.00625 2.08225 R10 2.68958 0.09673 0.24530 0.01306 0.25836 2.94793 R11 2.06479 0.00225 0.00230 0.00940 0.01170 2.07649 R12 2.06240 0.00090 0.00123 0.00392 0.00514 2.06755 R13 2.06873 0.00099 0.00394 0.00557 0.00952 2.07824 R14 2.08477 -0.00187 0.01061 -0.00171 0.00890 2.09367 R15 2.09465 -0.00304 0.01477 -0.00402 0.01075 2.10540 R16 2.65844 0.10761 0.25560 -0.00679 0.24882 2.90726 R17 2.07781 -0.00026 0.00824 0.00296 0.01119 2.08901 R18 2.07530 -0.00070 0.00627 0.00052 0.00679 2.08209 R19 2.00760 0.02369 -0.00613 0.08143 0.07529 2.08289 A1 1.91970 0.00394 0.00428 0.03426 0.03808 1.95778 A2 1.93450 0.00103 0.01028 0.02275 0.03255 1.96705 A3 1.90532 0.00004 -0.00210 -0.00455 -0.00656 1.89877 A4 1.89671 -0.00216 -0.00622 -0.02003 -0.02717 1.86954 A5 1.90515 -0.00204 -0.00255 -0.02008 -0.02254 1.88262 A6 1.90216 -0.00091 -0.00382 -0.01341 -0.01716 1.88500 A7 1.92487 0.00974 0.01287 0.08034 0.09090 2.01577 A8 1.89642 -0.00124 -0.00592 0.00452 -0.00577 1.89065 A9 1.91262 -0.00251 -0.00302 -0.01865 -0.02086 1.89176 A10 2.00384 -0.00383 0.01920 0.00358 0.01984 2.02368 A11 1.86781 -0.00187 -0.01242 -0.02212 -0.03359 1.83422 A12 1.85567 -0.00080 -0.01191 -0.05488 -0.06705 1.78861 A13 1.81063 0.01175 -0.02328 0.05660 0.02586 1.83649 A14 1.83959 -0.00330 -0.02381 -0.11618 -0.14153 1.69807 A15 2.11474 -0.01304 0.04543 -0.03056 0.00874 2.12348 A16 1.93061 -0.00859 -0.00145 -0.10643 -0.11217 1.81844 A17 1.90930 0.00542 0.00789 0.10008 0.10519 2.01450 A18 1.85580 0.00654 -0.00657 0.07284 0.07037 1.92618 A19 1.91184 0.00335 0.00088 0.02473 0.02514 1.93698 A20 1.91573 0.00001 0.00187 0.00136 0.00311 1.91884 A21 1.93465 0.00356 0.01081 0.04102 0.05126 1.98591 A22 1.90637 -0.00190 -0.00190 -0.01764 -0.01954 1.88684 A23 1.89856 -0.00324 -0.00553 -0.02824 -0.03462 1.86395 A24 1.89636 -0.00193 -0.00628 -0.02262 -0.02910 1.86725 A25 1.80580 0.01094 -0.02822 0.03900 0.01037 1.81617 A26 1.81712 0.01244 -0.03039 0.04209 0.00974 1.82686 A27 2.25909 -0.03678 0.10226 -0.10150 0.00012 2.25921 A28 1.91971 -0.01239 -0.00329 -0.12679 -0.13185 1.78786 A29 1.82387 0.01284 -0.02688 0.05130 0.02462 1.84850 A30 1.82631 0.01206 -0.01904 0.06742 0.04764 1.87395 A31 1.96728 0.00368 0.02336 0.05291 0.07347 2.04075 A32 1.95181 -0.00001 0.01860 0.02694 0.04255 1.99436 A33 2.03116 -0.00344 0.05712 0.06143 0.11350 2.14466 A34 1.84599 -0.00197 -0.02822 -0.05850 -0.08693 1.75905 A35 1.82678 -0.00061 -0.04250 -0.07258 -0.11900 1.70779 A36 1.82480 0.00229 -0.03631 -0.03050 -0.07098 1.75382 D1 3.08567 0.00009 -0.01388 -0.02576 -0.04011 3.04556 D2 -0.98696 0.00111 0.01484 0.03793 0.05248 -0.93448 D3 1.03383 -0.00190 -0.00465 -0.03527 -0.03993 0.99390 D4 -1.09964 0.00063 -0.01240 -0.01381 -0.02616 -1.12579 D5 1.11092 0.00165 0.01632 0.04989 0.06643 1.17735 D6 3.13172 -0.00137 -0.00316 -0.02332 -0.02598 3.10573 D7 0.99572 0.00017 -0.01208 -0.01917 -0.03145 0.96427 D8 -3.07691 0.00119 0.01664 0.04452 0.06113 -3.01577 D9 -1.05611 -0.00183 -0.00285 -0.02868 -0.03128 -1.08739 D10 -3.09901 0.00540 0.01928 0.14649 0.16527 -2.93375 D11 -1.06890 -0.00050 -0.00457 0.00454 0.00114 -1.06776 D12 1.03409 -0.00335 -0.00212 -0.01817 -0.01773 1.01636 D13 1.03505 0.00216 0.00398 0.07408 0.07555 1.11060 D14 3.06516 -0.00374 -0.01987 -0.06787 -0.08857 2.97659 D15 -1.11503 -0.00659 -0.01742 -0.09058 -0.10745 -1.22248 D16 -1.01971 0.00669 0.01564 0.15564 0.16955 -0.85016 D17 1.01041 0.00079 -0.00821 0.01368 0.00543 1.01583 D18 3.11340 -0.00205 -0.00576 -0.00902 -0.01345 3.09995 D19 3.03526 0.00101 -0.02942 -0.08117 -0.11090 2.92436 D20 -1.15488 0.00076 -0.03006 -0.08669 -0.11733 -1.27222 D21 0.94007 0.00064 -0.02987 -0.08790 -0.11846 0.82161 D22 1.07024 0.00244 0.01172 0.06829 0.07739 1.14763 D23 -3.11990 0.00219 0.01108 0.06277 0.07095 -3.04895 D24 -1.02495 0.00207 0.01127 0.06156 0.06983 -0.95512 D25 -0.96835 -0.00374 0.01582 -0.01820 0.00120 -0.96715 D26 1.12470 -0.00399 0.01517 -0.02372 -0.00524 1.11946 D27 -3.06353 -0.00412 0.01536 -0.02493 -0.00637 -3.06990 D28 2.64373 0.01035 0.02440 0.18330 0.20898 2.85271 D29 -1.63226 0.00573 -0.00561 0.07513 0.07209 -1.56017 D30 0.51401 0.00788 0.01478 0.14250 0.15900 0.67301 D31 0.54096 -0.00101 0.01681 0.03665 0.05325 0.59421 D32 2.54816 -0.00564 -0.01320 -0.07152 -0.08364 2.46452 D33 -1.58876 -0.00349 0.00719 -0.00415 0.00327 -1.58549 D34 -1.54435 0.00257 0.01799 0.06794 0.08313 -1.46123 D35 0.46284 -0.00205 -0.01202 -0.04023 -0.05376 0.40908 D36 2.60911 0.00009 0.00836 0.02714 0.03315 2.64226 D37 1.72874 -0.00171 -0.00320 -0.02886 -0.03168 1.69705 D38 -2.47723 -0.00171 -0.01104 -0.04863 -0.06095 -2.53819 D39 -0.38191 -0.00122 -0.00559 -0.02190 -0.02785 -0.40976 D40 -0.39373 -0.00308 -0.01320 -0.06394 -0.07633 -0.47007 D41 1.68348 -0.00309 -0.02104 -0.08371 -0.10561 1.57788 D42 -2.50438 -0.00260 -0.01559 -0.05698 -0.07250 -2.57688 D43 -2.41183 0.00042 0.01187 0.02813 0.04121 -2.37062 D44 -0.33462 0.00041 0.00403 0.00836 0.01194 -0.32267 D45 1.76071 0.00091 0.00948 0.03508 0.04505 1.80576 Item Value Threshold Converged? Maximum Force 0.107608 0.000450 NO RMS Force 0.015876 0.000300 NO Maximum Displacement 0.789667 0.001800 NO RMS Displacement 0.170065 0.001200 NO Predicted change in Energy=-3.675749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292927 -0.420455 0.039870 2 6 0 -0.147282 -0.313578 1.566568 3 6 0 1.332696 -0.082536 2.098125 4 6 0 1.255498 -0.321683 3.655979 5 1 0 2.260892 -0.403472 4.091774 6 1 0 0.743425 0.516861 4.137306 7 1 0 0.711593 -1.234947 3.938087 8 1 0 1.770068 -1.013637 1.703284 9 6 0 2.180813 1.147933 1.650713 10 1 0 2.998835 1.196427 2.396352 11 1 0 2.712358 0.805727 0.733303 12 6 0 1.741566 2.602785 1.411301 13 1 0 1.903150 3.317193 2.239277 14 1 0 2.279208 3.109472 0.593886 15 1 0 0.702681 2.882464 1.171758 16 35 0 -1.526845 0.962267 2.240969 17 1 0 -0.463577 -1.258083 2.009117 18 1 0 -1.316120 -0.674827 -0.261432 19 1 0 -0.026608 0.507024 -0.475675 20 1 0 0.374062 -1.215940 -0.324996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537349 0.000000 3 C 2.644476 1.589424 0.000000 4 C 3.934922 2.516643 1.577992 0.000000 5 H 4.789593 3.490565 2.222427 1.098829 0.000000 6 H 4.329153 2.844588 2.205624 1.094098 1.775328 7 H 4.107134 2.685272 2.258158 1.099758 1.765021 8 H 2.715650 2.045728 1.101881 2.134619 2.513582 9 C 3.342760 2.750113 1.559979 2.652748 2.893449 10 H 4.359244 3.587019 2.121486 2.632593 2.445137 11 H 3.319052 3.181935 2.134295 3.454783 3.597959 12 C 3.893579 3.478078 2.801759 3.718515 4.061061 13 H 4.861085 4.223660 3.450145 3.958272 4.171699 14 H 4.402634 4.307114 3.653428 4.711392 4.957451 15 H 3.630658 3.330615 3.169591 4.091885 4.663892 16 Br 2.877378 1.996445 3.047785 3.375235 4.431442 17 H 2.146783 1.089946 2.148588 2.558166 3.534198 18 H 1.096545 2.199606 3.596463 4.699365 5.640838 19 H 1.094043 2.204248 2.969804 4.404669 5.188762 20 H 1.100363 2.159646 2.841672 4.174300 4.871148 6 7 8 9 10 6 H 0.000000 7 H 1.763386 0.000000 8 H 3.053012 2.482679 0.000000 9 C 2.940660 3.615080 2.200877 0.000000 10 H 2.929096 3.676955 2.621945 1.107921 0.000000 11 H 3.943016 4.293955 2.266904 1.114130 1.732180 12 C 3.574699 4.708893 3.628301 1.538457 2.128119 13 H 3.576218 5.002773 4.365901 2.264772 2.392247 14 H 4.651460 5.702198 4.300001 2.230291 2.725157 15 H 3.793707 4.960416 4.074486 2.328706 3.100754 16 Br 2.991423 3.566309 3.881099 3.758936 4.534397 17 H 3.022659 2.258868 2.267699 3.593072 4.261792 18 H 5.001074 4.696947 3.674160 4.382612 5.402244 19 H 4.676820 4.802155 3.207540 3.131293 4.228134 20 H 4.801163 4.276466 2.470562 3.571508 4.484939 11 12 13 14 15 11 H 0.000000 12 C 2.152100 0.000000 13 H 3.038131 1.105456 0.000000 14 H 2.348254 1.101797 1.700552 0.000000 15 H 2.922992 1.102218 1.664245 1.694375 0.000000 16 Br 4.502044 3.749955 4.160594 4.670054 3.130680 17 H 3.996695 4.486239 5.156309 5.348016 4.382403 18 H 4.405697 4.784372 5.705564 5.289505 4.334041 19 H 3.008784 3.328563 4.357978 3.637785 2.981378 20 H 3.267225 4.412193 5.427973 4.814884 4.375520 16 17 18 19 20 16 Br 0.000000 17 H 2.472700 0.000000 18 H 2.997748 2.494476 0.000000 19 H 3.136577 3.079081 1.762247 0.000000 20 H 3.865515 2.480222 1.775826 1.775343 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.306684 -0.112040 -2.179717 2 6 0 -0.196434 -0.700003 -0.763530 3 6 0 1.282298 -0.866125 -0.204940 4 6 0 1.138446 -1.756000 1.090238 5 1 0 2.119181 -2.114979 1.431878 6 1 0 0.690700 -1.169527 1.898090 7 1 0 0.506024 -2.644696 0.949773 8 1 0 1.644776 -1.566218 -0.974758 9 6 0 2.251111 0.349916 -0.077736 10 1 0 3.048118 -0.010909 0.602024 11 1 0 2.775917 0.396487 -1.059416 12 6 0 1.952693 1.796500 0.352604 13 1 0 2.154206 2.056505 1.407982 14 1 0 2.557603 2.557271 -0.166305 15 1 0 0.950846 2.249390 0.274655 16 35 0 -1.473712 0.274292 0.421840 17 1 0 -0.609780 -1.708443 -0.776754 18 1 0 -1.339520 -0.110808 -2.548039 19 1 0 0.057493 0.917915 -2.238851 20 1 0 0.295790 -0.725715 -2.866177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546462 1.0636437 1.0424451 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 530.8187049427 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.39D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.826602 0.561879 -0.026994 0.017088 Ang= 68.50 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.16322065 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0066 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 6 0.002306136 0.001199332 0.001925445 2 6 0.015221115 0.001273366 -0.012854829 3 6 -0.042849028 -0.009953137 0.020119685 4 6 0.008631146 0.011719842 -0.007308468 5 1 -0.000660747 0.001512776 -0.001596177 6 1 0.000109035 0.000768059 0.000896712 7 1 0.000787895 0.001384908 -0.006318929 8 1 0.010033452 0.006919525 -0.002773590 9 6 0.023593283 -0.013278780 -0.006993891 10 1 -0.003517979 -0.000422425 -0.004126404 11 1 -0.007286890 0.005208414 0.005374938 12 6 -0.018968790 0.035845503 0.000682581 13 1 0.005890161 -0.013803322 0.006818754 14 1 0.006817500 -0.012494555 -0.000607648 15 1 -0.003409565 -0.021644959 -0.001012140 16 35 0.003813477 0.003381425 0.001877893 17 1 -0.002405453 0.000382764 0.000795566 18 1 0.001156504 -0.000228300 0.003232010 19 1 0.001195153 0.001130372 0.001724691 20 1 -0.000456405 0.001099192 0.000143803 ------------------------------------------------------------------- Cartesian Forces: Max 0.042849028 RMS 0.010642835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036059423 RMS 0.007733317 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.99D-02 DEPred=-3.68D-02 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-01 DXNew= 1.4270D+00 2.2602D+00 Trust test= 5.40D-01 RLast= 7.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00245 0.03710 0.04564 Eigenvalues --- 0.04800 0.05161 0.05199 0.05496 0.05581 Eigenvalues --- 0.06013 0.06242 0.06481 0.06844 0.07274 Eigenvalues --- 0.08429 0.08706 0.08902 0.09643 0.13008 Eigenvalues --- 0.14781 0.15926 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16071 0.16782 Eigenvalues --- 0.17705 0.18133 0.19070 0.21064 0.23434 Eigenvalues --- 0.27548 0.28450 0.28681 0.34334 0.34727 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34845 Eigenvalues --- 0.34967 0.46868 0.84169 2.22740 RFO step: Lambda=-1.63740906D-02 EMin= 2.36818671D-03 Quartic linear search produced a step of -0.30174. Iteration 1 RMS(Cart)= 0.12814336 RMS(Int)= 0.00517561 Iteration 2 RMS(Cart)= 0.00627377 RMS(Int)= 0.00079700 Iteration 3 RMS(Cart)= 0.00002345 RMS(Int)= 0.00079684 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90517 -0.00760 0.00460 -0.02184 -0.01724 2.88793 R2 2.07217 -0.00191 -0.00226 -0.00242 -0.00468 2.06749 R3 2.06744 0.00044 -0.00250 0.00266 0.00016 2.06760 R4 2.07938 -0.00112 -0.00373 -0.00005 -0.00378 2.07561 R5 3.00358 -0.01954 0.00706 -0.03542 -0.02836 2.97522 R6 3.77273 0.00016 -0.02701 0.04084 0.01383 3.78656 R7 2.05970 0.00069 -0.00033 0.00303 0.00270 2.06240 R8 2.98197 -0.01691 -0.00779 -0.03862 -0.04642 2.93556 R9 2.08225 -0.00087 -0.00189 -0.00125 -0.00313 2.07912 R10 2.94793 -0.01458 -0.07796 0.05005 -0.02791 2.92003 R11 2.07649 -0.00135 -0.00353 -0.00044 -0.00397 2.07252 R12 2.06755 0.00093 -0.00155 0.00268 0.00113 2.06868 R13 2.07824 -0.00316 -0.00287 -0.00478 -0.00765 2.07059 R14 2.09367 -0.00539 -0.00268 -0.01053 -0.01321 2.08046 R15 2.10540 -0.00950 -0.00324 -0.01888 -0.02213 2.08327 R16 2.90726 -0.00960 -0.07508 0.04437 -0.03070 2.87656 R17 2.08901 -0.00295 -0.00338 -0.00521 -0.00858 2.08042 R18 2.08209 -0.00197 -0.00205 -0.00326 -0.00531 2.07679 R19 2.08289 -0.00206 -0.02272 0.00301 -0.01971 2.06318 A1 1.95778 -0.00344 -0.01149 -0.00757 -0.01903 1.93875 A2 1.96705 -0.00258 -0.00982 -0.00796 -0.01775 1.94930 A3 1.89877 0.00136 0.00198 0.00548 0.00748 1.90624 A4 1.86954 0.00314 0.00820 0.00761 0.01585 1.88539 A5 1.88262 0.00115 0.00680 0.00213 0.00895 1.89157 A6 1.88500 0.00064 0.00518 0.00091 0.00611 1.89111 A7 2.01577 -0.00169 -0.02743 0.00372 -0.02322 1.99255 A8 1.89065 0.00508 0.00174 0.00901 0.01145 1.90209 A9 1.89176 0.00070 0.00629 0.01468 0.02084 1.91260 A10 2.02368 -0.00760 -0.00599 -0.01054 -0.01576 2.00792 A11 1.83422 0.00361 0.01014 0.00754 0.01768 1.85190 A12 1.78861 0.00054 0.02023 -0.02637 -0.00607 1.78255 A13 1.83649 0.01777 -0.00780 0.05248 0.04478 1.88127 A14 1.69807 0.00533 0.04270 0.03202 0.07242 1.77049 A15 2.12348 -0.01471 -0.00264 -0.01510 -0.01488 2.10860 A16 1.81844 0.00195 0.03385 0.02421 0.05421 1.87265 A17 2.01450 -0.00635 -0.03174 -0.02593 -0.05678 1.95771 A18 1.92618 -0.00034 -0.02123 -0.05432 -0.07515 1.85103 A19 1.93698 -0.00066 -0.00759 0.00221 -0.00541 1.93158 A20 1.91884 0.00243 -0.00094 0.01184 0.01097 1.92981 A21 1.98591 -0.00809 -0.01547 -0.02759 -0.04302 1.94288 A22 1.88684 -0.00029 0.00590 -0.00139 0.00451 1.89134 A23 1.86395 0.00415 0.01045 0.00828 0.01866 1.88260 A24 1.86725 0.00286 0.00878 0.00762 0.01653 1.88378 A25 1.81617 0.01108 -0.00313 0.02330 0.02007 1.83624 A26 1.82686 0.01385 -0.00294 0.04450 0.04074 1.86760 A27 2.25921 -0.03606 -0.00004 -0.08965 -0.08973 2.16949 A28 1.78786 -0.00330 0.03979 -0.01904 0.01983 1.80769 A29 1.84850 0.01075 -0.00743 0.03580 0.02838 1.87688 A30 1.87395 0.00902 -0.01438 0.01506 0.00080 1.87475 A31 2.04075 -0.01192 -0.02217 -0.03576 -0.05883 1.98193 A32 1.99436 -0.00899 -0.01284 -0.03547 -0.05000 1.94437 A33 2.14466 -0.02072 -0.03425 -0.09051 -0.12693 2.01773 A34 1.75905 0.01338 0.02623 0.05056 0.07653 1.83559 A35 1.70779 0.02100 0.03591 0.08642 0.12108 1.82886 A36 1.75382 0.01809 0.02142 0.06725 0.08605 1.83987 D1 3.04556 0.00391 0.01210 0.00655 0.01876 3.06432 D2 -0.93448 -0.00352 -0.01583 0.00340 -0.01255 -0.94703 D3 0.99390 -0.00013 0.01205 -0.01579 -0.00371 0.99019 D4 -1.12579 0.00361 0.00789 0.00515 0.01314 -1.11266 D5 1.17735 -0.00382 -0.02004 0.00199 -0.01818 1.15918 D6 3.10573 -0.00043 0.00784 -0.01719 -0.00934 3.09639 D7 0.96427 0.00371 0.00949 0.00498 0.01457 0.97884 D8 -3.01577 -0.00372 -0.01845 0.00182 -0.01674 -3.03252 D9 -1.08739 -0.00033 0.00944 -0.01736 -0.00790 -1.09530 D10 -2.93375 -0.00542 -0.04987 -0.10752 -0.15809 -3.09183 D11 -1.06776 0.00222 -0.00035 -0.06018 -0.05971 -1.12747 D12 1.01636 -0.00133 0.00535 -0.11191 -0.10707 0.90929 D13 1.11060 -0.00377 -0.02280 -0.11421 -0.13750 0.97310 D14 2.97659 0.00387 0.02673 -0.06687 -0.03913 2.93746 D15 -1.22248 0.00031 0.03242 -0.11859 -0.08648 -1.30896 D16 -0.85016 -0.00300 -0.05116 -0.08177 -0.13343 -0.98359 D17 1.01583 0.00464 -0.00164 -0.03443 -0.03506 0.98077 D18 3.09995 0.00109 0.00406 -0.08615 -0.08241 3.01754 D19 2.92436 0.00676 0.03346 0.02245 0.05715 2.98151 D20 -1.27222 0.00756 0.03540 0.02978 0.06643 -1.20579 D21 0.82161 0.00754 0.03574 0.02949 0.06640 0.88802 D22 1.14763 -0.00526 -0.02335 -0.03678 -0.06063 1.08699 D23 -3.04895 -0.00446 -0.02141 -0.02946 -0.05135 -3.10030 D24 -0.95512 -0.00448 -0.02107 -0.02974 -0.05138 -1.00650 D25 -0.96715 -0.00252 -0.00036 0.02916 0.02811 -0.93903 D26 1.11946 -0.00172 0.00158 0.03648 0.03740 1.15685 D27 -3.06990 -0.00174 0.00192 0.03620 0.03737 -3.03253 D28 2.85271 0.00099 -0.06306 0.01998 -0.04334 2.80937 D29 -1.56017 0.00604 -0.02175 0.02270 0.00137 -1.55880 D30 0.67301 0.00282 -0.04798 0.01532 -0.03301 0.64000 D31 0.59421 -0.00382 -0.01607 -0.01750 -0.03352 0.56069 D32 2.46452 0.00123 0.02524 -0.01479 0.01118 2.47570 D33 -1.58549 -0.00199 -0.00099 -0.02217 -0.02320 -1.60869 D34 -1.46123 -0.00185 -0.02508 0.00834 -0.01713 -1.47836 D35 0.40908 0.00320 0.01622 0.01105 0.02758 0.43666 D36 2.64226 -0.00002 -0.01000 0.00367 -0.00680 2.63546 D37 1.69705 -0.00133 0.00956 -0.01761 -0.00818 1.68887 D38 -2.53819 0.00046 0.01839 -0.00491 0.01253 -2.52566 D39 -0.40976 -0.00090 0.00840 -0.02470 -0.01631 -0.42607 D40 -0.47007 0.00097 0.02303 -0.01596 0.00742 -0.46265 D41 1.57788 0.00276 0.03187 -0.00326 0.02812 1.60600 D42 -2.57688 0.00140 0.02188 -0.02305 -0.00072 -2.57760 D43 -2.37062 -0.00360 -0.01244 -0.01603 -0.02796 -2.39858 D44 -0.32267 -0.00181 -0.00360 -0.00333 -0.00726 -0.32993 D45 1.80576 -0.00317 -0.01359 -0.02312 -0.03609 1.76966 Item Value Threshold Converged? Maximum Force 0.036059 0.000450 NO RMS Force 0.007733 0.000300 NO Maximum Displacement 0.672851 0.001800 NO RMS Displacement 0.128336 0.001200 NO Predicted change in Energy=-1.179837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244458 -0.280574 0.042927 2 6 0 -0.138108 -0.308060 1.567200 3 6 0 1.325948 -0.119266 2.114637 4 6 0 1.273718 -0.243805 3.662185 5 1 0 2.286235 -0.282353 4.081877 6 1 0 0.751415 0.613065 4.099603 7 1 0 0.746952 -1.153580 3.971064 8 1 0 1.820984 -1.023521 1.730247 9 6 0 2.195510 1.072332 1.654601 10 1 0 2.985757 1.163978 2.415623 11 1 0 2.740432 0.745043 0.753893 12 6 0 1.659072 2.470123 1.379770 13 1 0 1.776338 3.161182 2.228709 14 1 0 2.191466 2.947078 0.544996 15 1 0 0.600417 2.526407 1.118850 16 35 0 -1.499978 0.943292 2.338233 17 1 0 -0.478421 -1.275588 1.940262 18 1 0 -1.266547 -0.493499 -0.284162 19 1 0 0.045882 0.692199 -0.365153 20 1 0 0.420871 -1.045459 -0.379794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528226 0.000000 3 C 2.604645 1.574417 0.000000 4 C 3.924950 2.527121 1.553429 0.000000 5 H 4.766290 3.493092 2.195172 1.096730 0.000000 6 H 4.271648 2.837743 2.192371 1.094697 1.777008 7 H 4.144308 2.697553 2.202581 1.095709 1.772205 8 H 2.768586 2.092011 1.100223 2.154029 2.509173 9 C 3.222001 2.712728 1.545211 2.571442 2.781199 10 H 4.260365 3.556016 2.119499 2.543000 2.314650 11 H 3.235264 3.171196 2.144625 3.404002 3.512451 12 C 3.602348 3.314104 2.712184 3.566977 3.907792 13 H 4.550489 4.017255 3.313187 3.728461 3.943622 14 H 4.074744 4.131312 3.551811 4.554214 4.790379 15 H 3.122590 2.963214 2.918488 3.820466 4.417085 16 Br 2.888357 2.003762 3.027356 3.294759 4.344871 17 H 2.155149 1.091374 2.150170 2.664505 3.635430 18 H 1.094070 2.176076 3.551805 4.699888 5.632862 19 H 1.094128 2.183658 2.906270 4.313136 5.073954 20 H 1.098365 2.155690 2.810548 4.208039 4.895755 6 7 8 9 10 6 H 0.000000 7 H 1.771321 0.000000 8 H 3.071846 2.488317 0.000000 9 C 2.876521 3.524061 2.130397 0.000000 10 H 2.851592 3.578089 2.571301 1.100930 0.000000 11 H 3.894532 4.234256 2.219565 1.102421 1.731196 12 C 3.416138 4.547306 3.514911 1.522208 2.130517 13 H 3.323193 4.765775 4.214522 2.206490 2.342318 14 H 4.489610 5.535337 4.160256 2.178511 2.703626 15 H 3.545217 4.658207 3.803364 2.223889 3.037710 16 Br 2.877542 3.480187 3.907273 3.760403 4.491828 17 H 3.121260 2.374990 2.322693 3.569907 4.263564 18 H 4.951167 4.753613 3.724462 4.265732 5.302657 19 H 4.520851 4.764575 3.238115 2.974022 4.074084 20 H 4.788002 4.364399 2.532404 3.431201 4.390286 11 12 13 14 15 11 H 0.000000 12 C 2.130015 0.000000 13 H 2.990366 1.100913 0.000000 14 H 2.279026 1.098989 1.747301 0.000000 15 H 2.808223 1.091786 1.737100 1.742903 0.000000 16 Br 4.531061 3.637232 3.957939 4.567014 2.899104 17 H 3.981385 4.348951 4.985185 5.187096 4.036554 18 H 4.320581 4.484526 5.378696 4.948023 3.817569 19 H 2.918160 2.967853 3.977245 3.242897 2.423652 20 H 3.141895 4.121714 5.131998 4.464370 3.877679 16 17 18 19 20 16 Br 0.000000 17 H 2.474952 0.000000 18 H 2.999302 2.486135 0.000000 19 H 3.124264 3.076039 1.770568 0.000000 20 H 3.877171 2.498868 1.777972 1.777720 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.114833 1.607581 -1.442123 2 6 0 -0.133432 0.133738 -1.038498 3 6 0 1.288981 -0.469729 -0.736246 4 6 0 1.105959 -1.978597 -0.415369 5 1 0 2.078229 -2.482658 -0.356794 6 1 0 0.591808 -2.108562 0.542295 7 1 0 0.512846 -2.481005 -1.187627 8 1 0 1.769425 -0.401244 -1.723654 9 6 0 2.249129 0.224956 0.255322 10 1 0 2.978792 -0.548472 0.540710 11 1 0 2.848683 0.944119 -0.326633 12 6 0 1.804449 0.928601 1.529788 13 1 0 1.885816 0.300648 2.430379 14 1 0 2.424855 1.811553 1.737801 15 1 0 0.774269 1.290134 1.534333 16 35 0 -1.491430 -0.127839 0.411496 17 1 0 -0.548879 -0.463184 -1.852247 18 1 0 -1.116200 1.953477 -1.715272 19 1 0 0.253944 2.243988 -0.632119 20 1 0 0.544944 1.736283 -2.310762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0621946 1.0987680 1.0706270 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 537.9782134300 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.36D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.913956 -0.404941 0.026561 -0.001230 Ang= -47.88 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.17778208 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0065 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 6 -0.001640056 0.001799414 0.002040141 2 6 0.017536216 -0.001035305 -0.008350928 3 6 -0.024710928 -0.001210768 0.015576393 4 6 0.004421787 0.001786903 -0.005425157 5 1 -0.000475998 -0.000054328 -0.000264112 6 1 0.000224965 -0.000339610 0.000130184 7 1 -0.000421818 -0.000018223 0.000043972 8 1 0.000930334 -0.000250320 0.001192600 9 6 0.016706784 -0.008007624 -0.006620780 10 1 -0.000029500 -0.000836346 -0.002398737 11 1 -0.003538666 0.000180522 0.000757824 12 6 -0.010446292 0.019511184 0.000580488 13 1 -0.000266584 -0.004970860 0.000749760 14 1 0.002061430 -0.003176300 0.001559757 15 1 -0.002150780 -0.005216597 0.000034826 16 35 0.003065773 0.001602577 -0.000133984 17 1 -0.001829252 0.000705648 0.000439797 18 1 0.000330140 -0.000321562 -0.000040076 19 1 0.000208195 -0.000464169 0.000038278 20 1 0.000024249 0.000315763 0.000089753 ------------------------------------------------------------------- Cartesian Forces: Max 0.024710928 RMS 0.006172105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019795347 RMS 0.003927956 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.46D-02 DEPred=-1.18D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 2.4000D+00 1.4131D+00 Trust test= 1.23D+00 RLast= 4.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00264 0.03862 0.04594 Eigenvalues --- 0.04860 0.05375 0.05434 0.05491 0.05614 Eigenvalues --- 0.05840 0.06091 0.06238 0.07162 0.07521 Eigenvalues --- 0.08429 0.09057 0.09255 0.09511 0.12475 Eigenvalues --- 0.13931 0.14504 0.15949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16045 0.16288 Eigenvalues --- 0.17701 0.17894 0.18719 0.20618 0.23300 Eigenvalues --- 0.27533 0.28134 0.28484 0.33442 0.34694 Eigenvalues --- 0.34758 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34847 Eigenvalues --- 0.34911 0.47834 0.78258 2.21535 RFO step: Lambda=-2.98248847D-03 EMin= 2.36816169D-03 Quartic linear search produced a step of 0.30115. Iteration 1 RMS(Cart)= 0.04573554 RMS(Int)= 0.00114485 Iteration 2 RMS(Cart)= 0.00127448 RMS(Int)= 0.00043366 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00043366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88793 -0.00202 -0.00519 -0.00401 -0.00921 2.87872 R2 2.06749 -0.00023 -0.00141 0.00018 -0.00123 2.06626 R3 2.06760 -0.00037 0.00005 -0.00176 -0.00171 2.06589 R4 2.07561 -0.00024 -0.00114 -0.00011 -0.00125 2.07436 R5 2.97522 -0.01471 -0.00854 -0.03116 -0.03970 2.93552 R6 3.78656 -0.00113 0.00416 0.01391 0.01808 3.80464 R7 2.06240 0.00010 0.00081 0.00085 0.00166 2.06406 R8 2.93556 -0.00573 -0.01398 -0.01402 -0.02799 2.90756 R9 2.07912 0.00021 -0.00094 0.00237 0.00142 2.08054 R10 2.92003 0.00096 -0.00840 0.02355 0.01515 2.93518 R11 2.07252 -0.00054 -0.00119 -0.00126 -0.00245 2.07007 R12 2.06868 -0.00032 0.00034 -0.00150 -0.00116 2.06752 R13 2.07059 0.00023 -0.00230 0.00262 0.00032 2.07091 R14 2.08046 -0.00175 -0.00398 -0.00270 -0.00668 2.07378 R15 2.08327 -0.00242 -0.00666 -0.00285 -0.00951 2.07376 R16 2.87656 0.00892 -0.00925 0.01776 0.00852 2.88507 R17 2.08042 -0.00257 -0.00259 -0.00758 -0.01016 2.07026 R18 2.07679 -0.00156 -0.00160 -0.00384 -0.00543 2.07136 R19 2.06318 0.00181 -0.00594 -0.00584 -0.01177 2.05140 A1 1.93875 0.00022 -0.00573 0.00645 0.00068 1.93943 A2 1.94930 0.00012 -0.00535 0.00672 0.00134 1.95064 A3 1.90624 -0.00016 0.00225 -0.00531 -0.00305 1.90319 A4 1.88539 0.00009 0.00477 0.00019 0.00489 1.89028 A5 1.89157 -0.00009 0.00270 -0.00352 -0.00081 1.89076 A6 1.89111 -0.00019 0.00184 -0.00502 -0.00317 1.88793 A7 1.99255 0.00310 -0.00699 0.01735 0.01022 2.00277 A8 1.90209 0.00067 0.00345 -0.00272 0.00064 1.90273 A9 1.91260 -0.00112 0.00628 0.00203 0.00813 1.92073 A10 2.00792 -0.00525 -0.00475 -0.00395 -0.00870 1.99922 A11 1.85190 0.00132 0.00532 0.00618 0.01138 1.86328 A12 1.78255 0.00115 -0.00183 -0.02284 -0.02464 1.75791 A13 1.88127 0.01091 0.01348 0.03094 0.04395 1.92522 A14 1.77049 0.00075 0.02181 -0.02291 -0.00215 1.76834 A15 2.10860 -0.01251 -0.00448 -0.01167 -0.01615 2.09245 A16 1.87265 -0.00298 0.01633 -0.02010 -0.00543 1.86722 A17 1.95771 0.00041 -0.01710 0.01079 -0.00627 1.95144 A18 1.85103 0.00363 -0.02263 0.00541 -0.01702 1.83401 A19 1.93158 -0.00010 -0.00163 -0.00043 -0.00211 1.92947 A20 1.92981 0.00040 0.00330 0.00113 0.00445 1.93427 A21 1.94288 -0.00010 -0.01296 0.00904 -0.00396 1.93893 A22 1.89134 -0.00011 0.00136 -0.00132 0.00004 1.89139 A23 1.88260 0.00013 0.00562 -0.00253 0.00299 1.88560 A24 1.88378 -0.00022 0.00498 -0.00636 -0.00135 1.88243 A25 1.83624 0.00617 0.00604 0.00171 0.00760 1.84384 A26 1.86760 0.00578 0.01227 0.00561 0.01762 1.88522 A27 2.16949 -0.01980 -0.02702 -0.02488 -0.05196 2.11752 A28 1.80769 -0.00230 0.00597 -0.00281 0.00263 1.81032 A29 1.87688 0.00545 0.00855 0.00664 0.01493 1.89181 A30 1.87475 0.00695 0.00024 0.01633 0.01662 1.89137 A31 1.98193 -0.00339 -0.01772 -0.00903 -0.02770 1.95422 A32 1.94437 -0.00250 -0.01506 -0.00597 -0.02221 1.92216 A33 2.01773 -0.00569 -0.03823 -0.01725 -0.05730 1.96043 A34 1.83559 0.00380 0.02305 0.01279 0.03557 1.87115 A35 1.82886 0.00451 0.03646 0.01104 0.04603 1.87489 A36 1.83987 0.00490 0.02591 0.01311 0.03709 1.87695 D1 3.06432 0.00212 0.00565 -0.01032 -0.00466 3.05966 D2 -0.94703 -0.00193 -0.00378 -0.00375 -0.00757 -0.95461 D3 0.99019 -0.00080 -0.00112 -0.03097 -0.03212 0.95806 D4 -1.11266 0.00247 0.00396 -0.00102 0.00299 -1.10967 D5 1.15918 -0.00158 -0.00547 0.00555 0.00008 1.15925 D6 3.09639 -0.00045 -0.00281 -0.02167 -0.02447 3.07192 D7 0.97884 0.00220 0.00439 -0.00655 -0.00213 0.97671 D8 -3.03252 -0.00185 -0.00504 0.00002 -0.00504 -3.03756 D9 -1.09530 -0.00071 -0.00238 -0.02720 -0.02959 -1.12489 D10 -3.09183 -0.00038 -0.04761 0.02400 -0.02391 -3.11575 D11 -1.12747 0.00049 -0.01798 0.00275 -0.01500 -1.14247 D12 0.90929 -0.00087 -0.03224 -0.01411 -0.04632 0.86297 D13 0.97310 0.00060 -0.04141 0.01546 -0.02628 0.94682 D14 2.93746 0.00147 -0.01178 -0.00579 -0.01736 2.92010 D15 -1.30896 0.00010 -0.02604 -0.02264 -0.04868 -1.35765 D16 -0.98359 0.00101 -0.04018 0.04129 0.00087 -0.98272 D17 0.98077 0.00188 -0.01056 0.02004 0.00978 0.99056 D18 3.01754 0.00051 -0.02482 0.00319 -0.02154 2.99600 D19 2.98151 0.00369 0.01721 -0.04839 -0.03099 2.95052 D20 -1.20579 0.00375 0.02001 -0.04957 -0.02940 -1.23519 D21 0.88802 0.00367 0.02000 -0.05088 -0.03075 0.85726 D22 1.08699 -0.00061 -0.01826 -0.02692 -0.04552 1.04148 D23 -3.10030 -0.00055 -0.01546 -0.02811 -0.04393 3.13895 D24 -1.00650 -0.00063 -0.01547 -0.02941 -0.04528 -1.05178 D25 -0.93903 -0.00342 0.00847 -0.02718 -0.01849 -0.95752 D26 1.15685 -0.00336 0.01126 -0.02837 -0.01690 1.13996 D27 -3.03253 -0.00345 0.01125 -0.02967 -0.01825 -3.05078 D28 2.80937 0.00263 -0.01305 0.04273 0.02964 2.83901 D29 -1.55880 0.00497 0.00041 0.04254 0.04314 -1.51566 D30 0.64000 0.00423 -0.00994 0.05116 0.04104 0.68104 D31 0.56069 -0.00204 -0.01010 -0.00492 -0.01482 0.54587 D32 2.47570 0.00030 0.00337 -0.00512 -0.00132 2.47438 D33 -1.60869 -0.00044 -0.00699 0.00350 -0.00341 -1.61210 D34 -1.47836 -0.00086 -0.00516 0.01028 0.00487 -1.47349 D35 0.43666 0.00148 0.00831 0.01009 0.01837 0.45503 D36 2.63546 0.00073 -0.00205 0.01871 0.01627 2.65173 D37 1.68887 -0.00144 -0.00246 -0.02754 -0.02983 1.65905 D38 -2.52566 -0.00064 0.00377 -0.02147 -0.01827 -2.54394 D39 -0.42607 -0.00026 -0.00491 -0.02139 -0.02631 -0.45238 D40 -0.46265 0.00029 0.00223 -0.01629 -0.01365 -0.47630 D41 1.60600 0.00109 0.00847 -0.01023 -0.00210 1.60390 D42 -2.57760 0.00147 -0.00022 -0.01014 -0.01013 -2.58773 D43 -2.39858 -0.00276 -0.00842 -0.02359 -0.03166 -2.43024 D44 -0.32993 -0.00196 -0.00219 -0.01752 -0.02011 -0.35004 D45 1.76966 -0.00158 -0.01087 -0.01744 -0.02814 1.74152 Item Value Threshold Converged? Maximum Force 0.019795 0.000450 NO RMS Force 0.003928 0.000300 NO Maximum Displacement 0.238305 0.001800 NO RMS Displacement 0.045550 0.001200 NO Predicted change in Energy=-2.471106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214408 -0.245017 0.038896 2 6 0 -0.124377 -0.293197 1.558823 3 6 0 1.309377 -0.120525 2.131197 4 6 0 1.287345 -0.222251 3.666288 5 1 0 2.306356 -0.296040 4.061439 6 1 0 0.809284 0.657374 4.107579 7 1 0 0.731050 -1.107394 3.994930 8 1 0 1.802960 -1.030197 1.755667 9 6 0 2.201245 1.053862 1.643442 10 1 0 2.998256 1.150685 2.391557 11 1 0 2.730661 0.725470 0.740038 12 6 0 1.615849 2.439282 1.381172 13 1 0 1.723515 3.100509 2.247995 14 1 0 2.136465 2.916279 0.542781 15 1 0 0.560181 2.400301 1.131218 16 35 0 -1.492524 0.962092 2.337227 17 1 0 -0.496571 -1.252278 1.925771 18 1 0 -1.231878 -0.454452 -0.302367 19 1 0 0.085760 0.729909 -0.354236 20 1 0 0.454938 -1.005419 -0.383851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523354 0.000000 3 C 2.591359 1.553408 0.000000 4 C 3.926035 2.537597 1.538616 0.000000 5 H 4.747389 3.488775 2.179589 1.095432 0.000000 6 H 4.291437 2.876015 2.182041 1.094084 1.775486 7 H 4.157860 2.707266 2.186750 1.095878 1.773219 8 H 2.762894 2.072811 1.100977 2.137546 2.471634 9 C 3.177584 2.688912 1.553228 2.560387 2.771280 10 H 4.219503 3.539644 2.129806 2.537146 2.315221 11 H 3.179131 3.139958 2.161267 3.397687 3.500746 12 C 3.515253 3.244439 2.684971 3.523269 3.891351 13 H 4.452888 3.925163 3.249648 3.639029 3.894204 14 H 3.971687 4.055180 3.525523 4.508622 4.767474 15 H 2.964939 2.811832 2.813506 3.719291 4.348054 16 Br 2.893617 2.013328 3.010840 3.301021 4.357440 17 H 2.157427 1.092252 2.141148 2.696796 3.651282 18 H 1.093420 2.171771 3.534362 4.706445 5.620231 19 H 1.093222 2.179610 2.897904 4.302909 5.047950 20 H 1.097702 2.148685 2.799744 4.208310 4.867398 6 7 8 9 10 6 H 0.000000 7 H 1.770089 0.000000 8 H 3.060518 2.483797 0.000000 9 C 2.857749 3.515964 2.124742 0.000000 10 H 2.824834 3.579099 2.566970 1.097395 0.000000 11 H 3.877713 4.236999 2.230358 1.097389 1.726247 12 C 3.355449 4.493719 3.494644 1.526716 2.142990 13 H 3.203557 4.662963 4.160701 2.186887 2.333964 14 H 4.424007 5.484749 4.142100 2.164312 2.697773 15 H 3.458117 4.531443 3.701723 2.183658 3.015660 16 Br 2.919815 3.460496 3.894565 3.759480 4.495067 17 H 3.179986 2.410283 2.316484 3.560366 4.266732 18 H 4.984990 4.769296 3.711769 4.224633 5.265712 19 H 4.520679 4.765221 3.240130 2.927617 4.024805 20 H 4.802435 4.388663 2.528896 3.376410 4.338218 11 12 13 14 15 11 H 0.000000 12 C 2.142664 0.000000 13 H 2.988159 1.095535 0.000000 14 H 2.278514 1.096114 1.764149 0.000000 15 H 2.769307 1.085555 1.758075 1.759875 0.000000 16 Br 4.521316 3.571850 3.863121 4.495380 2.781458 17 H 3.966418 4.287950 4.896873 5.120782 3.884504 18 H 4.263864 4.395173 5.279815 4.839611 3.662821 19 H 2.862334 2.876589 3.882472 3.128936 2.285138 20 H 3.072136 4.040914 5.039301 4.366451 3.729000 16 17 18 19 20 16 Br 0.000000 17 H 2.462651 0.000000 18 H 3.006991 2.478266 0.000000 19 H 3.128716 3.076785 1.772448 0.000000 20 H 3.881749 2.510112 1.776387 1.774411 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.062173 1.694536 -1.324711 2 6 0 -0.097657 0.200763 -1.028080 3 6 0 1.288158 -0.437372 -0.735884 4 6 0 1.138550 -1.948426 -0.487548 5 1 0 2.119942 -2.434900 -0.473927 6 1 0 0.646320 -2.138231 0.470942 7 1 0 0.537166 -2.419578 -1.273233 8 1 0 1.789798 -0.319477 -1.708821 9 6 0 2.243519 0.224916 0.294251 10 1 0 2.978800 -0.546943 0.554775 11 1 0 2.837265 0.983019 -0.232064 12 6 0 1.713358 0.840979 1.586635 13 1 0 1.765005 0.139355 2.426428 14 1 0 2.311465 1.718046 1.859561 15 1 0 0.681006 1.164236 1.496164 16 35 0 -1.495690 -0.156288 0.376024 17 1 0 -0.520424 -0.339809 -1.877823 18 1 0 -1.052912 2.064810 -1.602022 19 1 0 0.291328 2.270192 -0.465180 20 1 0 0.621869 1.876980 -2.163610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0892643 1.1162504 1.0774318 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 540.2700722994 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999539 -0.028323 0.010727 -0.002254 Ang= -3.48 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18081343 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 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 6 -0.001222587 0.000836786 0.000704426 2 6 0.008408720 -0.001654454 -0.003014305 3 6 -0.008529957 0.000472582 0.006257256 4 6 0.000283889 0.000508516 -0.001059268 5 1 -0.000038822 -0.000186562 0.000072277 6 1 -0.000264594 0.000089146 0.000506522 7 1 -0.000278109 -0.000009116 0.000883299 8 1 0.000607300 -0.001239349 0.001256597 9 6 0.008750283 -0.007111806 -0.002908201 10 1 0.001146268 -0.000432128 -0.000766392 11 1 -0.003004052 -0.001063692 -0.001868008 12 6 -0.002054911 0.006274123 0.001049876 13 1 -0.002181683 -0.000307367 0.000264858 14 1 0.000514977 0.000825593 0.001205142 15 1 -0.004206999 0.001734417 -0.000760613 16 35 0.002449136 0.001333093 -0.000334272 17 1 -0.000558819 0.000412522 -0.000749768 18 1 0.000049301 -0.000047880 -0.000101745 19 1 -0.000146703 -0.000275424 -0.000352948 20 1 0.000277364 -0.000159000 -0.000284735 ------------------------------------------------------------------- Cartesian Forces: Max 0.008750283 RMS 0.002700381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010475049 RMS 0.002212067 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.03D-03 DEPred=-2.47D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 2.4000D+00 6.6390D-01 Trust test= 1.23D+00 RLast= 2.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00265 0.03599 0.04168 Eigenvalues --- 0.04497 0.05306 0.05427 0.05458 0.05489 Eigenvalues --- 0.05642 0.05875 0.06291 0.07416 0.07639 Eigenvalues --- 0.08428 0.09326 0.09494 0.09704 0.12141 Eigenvalues --- 0.14304 0.15361 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16252 0.16675 Eigenvalues --- 0.17899 0.18114 0.19094 0.20771 0.23597 Eigenvalues --- 0.27230 0.28420 0.28481 0.33124 0.34720 Eigenvalues --- 0.34759 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34820 0.34881 Eigenvalues --- 0.35019 0.47730 0.66552 2.16312 RFO step: Lambda=-1.28024366D-03 EMin= 2.36662570D-03 Quartic linear search produced a step of 0.35350. Iteration 1 RMS(Cart)= 0.02748102 RMS(Int)= 0.00043318 Iteration 2 RMS(Cart)= 0.00086792 RMS(Int)= 0.00011063 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87872 0.00011 -0.00325 -0.00036 -0.00361 2.87511 R2 2.06626 -0.00001 -0.00043 -0.00016 -0.00059 2.06567 R3 2.06589 -0.00016 -0.00060 -0.00033 -0.00093 2.06496 R4 2.07436 0.00039 -0.00044 0.00170 0.00125 2.07561 R5 2.93552 -0.00707 -0.01403 -0.01563 -0.02966 2.90585 R6 3.80464 -0.00096 0.00639 0.01012 0.01651 3.82115 R7 2.06406 -0.00042 0.00059 -0.00097 -0.00039 2.06367 R8 2.90756 0.00038 -0.00990 0.00181 -0.00809 2.89948 R9 2.08054 0.00087 0.00050 0.00393 0.00443 2.08498 R10 2.93518 0.00053 0.00536 0.01618 0.02154 2.95672 R11 2.07007 0.00000 -0.00087 0.00018 -0.00069 2.06938 R12 2.06752 0.00039 -0.00041 0.00204 0.00163 2.06915 R13 2.07091 0.00041 0.00011 0.00107 0.00119 2.07210 R14 2.07378 0.00027 -0.00236 0.00150 -0.00086 2.07292 R15 2.07376 0.00041 -0.00336 0.00164 -0.00172 2.07205 R16 2.88507 0.01048 0.00301 0.01594 0.01895 2.90402 R17 2.07026 -0.00019 -0.00359 0.00026 -0.00333 2.06693 R18 2.07136 -0.00032 -0.00192 -0.00021 -0.00213 2.06922 R19 2.05140 0.00420 -0.00416 0.00734 0.00318 2.05458 A1 1.93943 0.00001 0.00024 -0.00179 -0.00156 1.93787 A2 1.95064 0.00060 0.00047 0.00595 0.00642 1.95706 A3 1.90319 0.00007 -0.00108 0.00105 -0.00003 1.90316 A4 1.89028 -0.00029 0.00173 -0.00204 -0.00032 1.88996 A5 1.89076 -0.00010 -0.00029 -0.00141 -0.00170 1.88906 A6 1.88793 -0.00032 -0.00112 -0.00199 -0.00311 1.88482 A7 2.00277 0.00310 0.00361 0.01266 0.01616 2.01893 A8 1.90273 0.00021 0.00023 -0.00123 -0.00092 1.90182 A9 1.92073 -0.00173 0.00287 -0.00549 -0.00290 1.91782 A10 1.99922 -0.00403 -0.00307 -0.01284 -0.01586 1.98337 A11 1.86328 0.00074 0.00402 0.00760 0.01147 1.87474 A12 1.75791 0.00145 -0.00871 -0.00253 -0.01119 1.74672 A13 1.92522 0.00493 0.01554 0.01419 0.02984 1.95506 A14 1.76834 0.00042 -0.00076 -0.00607 -0.00711 1.76123 A15 2.09245 -0.00743 -0.00571 -0.01367 -0.01972 2.07273 A16 1.86722 -0.00172 -0.00192 -0.00088 -0.00281 1.86441 A17 1.95144 0.00160 -0.00222 0.00499 0.00286 1.95430 A18 1.83401 0.00226 -0.00602 0.00018 -0.00608 1.82792 A19 1.92947 -0.00011 -0.00074 -0.00111 -0.00185 1.92762 A20 1.93427 0.00035 0.00157 0.00464 0.00621 1.94048 A21 1.93893 0.00102 -0.00140 0.00581 0.00441 1.94334 A22 1.89139 -0.00013 0.00002 -0.00133 -0.00131 1.89008 A23 1.88560 -0.00044 0.00106 -0.00272 -0.00166 1.88394 A24 1.88243 -0.00074 -0.00048 -0.00574 -0.00623 1.87620 A25 1.84384 0.00266 0.00269 -0.00117 0.00137 1.84521 A26 1.88522 0.00156 0.00623 -0.00206 0.00432 1.88954 A27 2.11752 -0.00800 -0.01837 -0.00683 -0.02522 2.09231 A28 1.81032 -0.00053 0.00093 0.00276 0.00354 1.81385 A29 1.89181 0.00153 0.00528 -0.00329 0.00173 1.89354 A30 1.89137 0.00368 0.00588 0.01161 0.01752 1.90890 A31 1.95422 0.00003 -0.00979 0.00090 -0.00909 1.94513 A32 1.92216 0.00044 -0.00785 0.00451 -0.00352 1.91863 A33 1.96043 0.00235 -0.02025 0.02076 0.00020 1.96063 A34 1.87115 -0.00033 0.01257 -0.00560 0.00691 1.87806 A35 1.87489 -0.00198 0.01627 -0.01530 0.00067 1.87556 A36 1.87695 -0.00071 0.01311 -0.00709 0.00574 1.88269 D1 3.05966 0.00145 -0.00165 -0.00043 -0.00208 3.05758 D2 -0.95461 -0.00133 -0.00268 -0.00868 -0.01135 -0.96596 D3 0.95806 -0.00037 -0.01136 -0.01499 -0.02635 0.93171 D4 -1.10967 0.00150 0.00106 -0.00018 0.00087 -1.10880 D5 1.15925 -0.00128 0.00003 -0.00843 -0.00840 1.15085 D6 3.07192 -0.00032 -0.00865 -0.01474 -0.02340 3.04853 D7 0.97671 0.00152 -0.00075 0.00174 0.00099 0.97769 D8 -3.03756 -0.00126 -0.00178 -0.00651 -0.00829 -3.04584 D9 -1.12489 -0.00030 -0.01046 -0.01282 -0.02328 -1.14817 D10 -3.11575 0.00027 -0.00845 -0.02778 -0.03638 3.13106 D11 -1.14247 0.00038 -0.00530 -0.02641 -0.03184 -1.17431 D12 0.86297 -0.00010 -0.01638 -0.03726 -0.05364 0.80933 D13 0.94682 0.00082 -0.00929 -0.02582 -0.03516 0.91166 D14 2.92010 0.00093 -0.00614 -0.02445 -0.03062 2.88948 D15 -1.35765 0.00045 -0.01721 -0.03531 -0.05241 -1.41006 D16 -0.98272 0.00061 0.00031 -0.02102 -0.02068 -1.00340 D17 0.99056 0.00072 0.00346 -0.01965 -0.01614 0.97441 D18 2.99600 0.00024 -0.00761 -0.03051 -0.03794 2.95806 D19 2.95052 0.00205 -0.01096 0.01343 0.00234 2.95286 D20 -1.23519 0.00204 -0.01039 0.01408 0.00354 -1.23165 D21 0.85726 0.00201 -0.01087 0.01377 0.00276 0.86002 D22 1.04148 0.00019 -0.01609 0.01447 -0.00163 1.03985 D23 3.13895 0.00017 -0.01553 0.01511 -0.00043 3.13853 D24 -1.05178 0.00014 -0.01601 0.01481 -0.00120 -1.05298 D25 -0.95752 -0.00235 -0.00653 0.01218 0.00579 -0.95173 D26 1.13996 -0.00237 -0.00597 0.01282 0.00699 1.14695 D27 -3.05078 -0.00240 -0.00645 0.01252 0.00621 -3.04456 D28 2.83901 0.00174 0.01048 0.03229 0.04268 2.88169 D29 -1.51566 0.00300 0.01525 0.03402 0.04914 -1.46652 D30 0.68104 0.00312 0.01451 0.04298 0.05733 0.73837 D31 0.54587 0.00002 -0.00524 0.01889 0.01377 0.55964 D32 2.47438 0.00128 -0.00047 0.02062 0.02023 2.49461 D33 -1.61210 0.00140 -0.00121 0.02958 0.02842 -1.58368 D34 -1.47349 -0.00003 0.00172 0.01737 0.01918 -1.45430 D35 0.45503 0.00123 0.00649 0.01911 0.02565 0.48067 D36 2.65173 0.00135 0.00575 0.02807 0.03383 2.68556 D37 1.65905 -0.00100 -0.01054 -0.02341 -0.03385 1.62520 D38 -2.54394 -0.00110 -0.00646 -0.02687 -0.03333 -2.57727 D39 -0.45238 -0.00014 -0.00930 -0.01910 -0.02835 -0.48073 D40 -0.47630 0.00008 -0.00483 -0.01339 -0.01812 -0.49443 D41 1.60390 -0.00002 -0.00074 -0.01684 -0.01761 1.58629 D42 -2.58773 0.00093 -0.00358 -0.00907 -0.01263 -2.60036 D43 -2.43024 -0.00188 -0.01119 -0.02070 -0.03191 -2.46215 D44 -0.35004 -0.00197 -0.00711 -0.02415 -0.03140 -0.38144 D45 1.74152 -0.00102 -0.00995 -0.01638 -0.02642 1.71510 Item Value Threshold Converged? Maximum Force 0.010475 0.000450 NO RMS Force 0.002212 0.000300 NO Maximum Displacement 0.072155 0.001800 NO RMS Displacement 0.027404 0.001200 NO Predicted change in Energy=-9.268811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195683 -0.223834 0.033155 2 6 0 -0.108929 -0.298126 1.550303 3 6 0 1.298670 -0.130345 2.146182 4 6 0 1.287108 -0.204449 3.678685 5 1 0 2.308978 -0.275083 4.065943 6 1 0 0.815096 0.682412 4.114105 7 1 0 0.730771 -1.080919 4.031696 8 1 0 1.789117 -1.050578 1.785689 9 6 0 2.203655 1.033918 1.623164 10 1 0 3.016638 1.129478 2.353374 11 1 0 2.707350 0.694133 0.710417 12 6 0 1.597997 2.425734 1.383144 13 1 0 1.708521 3.067024 2.262273 14 1 0 2.109642 2.916590 0.548715 15 1 0 0.538366 2.379617 1.144098 16 35 0 -1.481953 0.953042 2.349130 17 1 0 -0.498913 -1.257039 1.898106 18 1 0 -1.210672 -0.436248 -0.312621 19 1 0 0.098321 0.756976 -0.348459 20 1 0 0.479404 -0.973309 -0.401533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521441 0.000000 3 C 2.589733 1.537711 0.000000 4 C 3.935599 2.547098 1.534337 0.000000 5 H 4.747561 3.489305 2.174201 1.095069 0.000000 6 H 4.300827 2.896266 2.183378 1.094947 1.775049 7 H 4.192999 2.734076 2.186609 1.096506 1.772365 8 H 2.773863 2.055278 1.103323 2.133396 2.463981 9 C 3.141161 2.669774 1.564626 2.568809 2.773400 10 H 4.187347 3.528759 2.140443 2.554816 2.325181 11 H 3.119127 3.101840 2.173836 3.411033 3.515342 12 C 3.472747 3.218843 2.684281 3.504857 3.872637 13 H 4.407347 3.890278 3.225620 3.589756 3.844926 14 H 3.929707 4.032324 3.534600 4.496017 4.753673 15 H 2.924206 2.784655 2.807516 3.696234 4.326624 16 Br 2.898839 2.022064 2.991116 3.282561 4.338997 17 H 2.153486 1.092047 2.135950 2.732815 3.680761 18 H 1.093107 2.168732 3.526483 4.714144 5.620118 19 H 1.092728 2.182083 2.907130 4.307602 5.043717 20 H 1.098366 2.147480 2.805822 4.229859 4.877827 6 7 8 9 10 6 H 0.000000 7 H 1.767268 0.000000 8 H 3.061616 2.483055 0.000000 9 C 2.873402 3.527456 2.131521 0.000000 10 H 2.854265 3.595525 2.565486 1.096941 0.000000 11 H 3.894336 4.253065 2.245747 1.096480 1.727568 12 C 3.333204 4.479232 3.504756 1.536743 2.152711 13 H 3.148629 4.614356 4.145875 2.187953 2.339563 14 H 4.402205 5.478368 4.167885 2.169731 2.696888 15 H 3.431913 4.511158 3.707055 2.193991 3.027710 16 Br 2.909435 3.444441 3.877094 3.757296 4.502051 17 H 3.224708 2.468875 2.300075 3.553583 4.273386 18 H 4.995101 4.801863 3.712013 4.191214 5.237286 19 H 4.520376 4.792035 3.268123 2.897658 3.994399 20 H 4.821316 4.441653 2.550541 3.331877 4.295204 11 12 13 14 15 11 H 0.000000 12 C 2.163716 0.000000 13 H 3.006082 1.093771 0.000000 14 H 2.307102 1.094986 1.766299 0.000000 15 H 2.780904 1.087239 1.758438 1.764010 0.000000 16 Br 4.505848 3.547963 3.828262 4.471753 2.751165 17 H 3.936724 4.269079 4.868562 5.103391 3.856131 18 H 4.204196 4.353755 5.236858 4.796656 3.620809 19 H 2.816416 2.834119 3.839920 3.084521 2.248184 20 H 2.996755 3.998727 4.993084 4.323421 3.692501 16 17 18 19 20 16 Br 0.000000 17 H 2.460538 0.000000 18 H 3.014736 2.463252 0.000000 19 H 3.132522 3.075711 1.771590 0.000000 20 H 3.888945 2.515143 1.775583 1.772548 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.023164 1.752147 -1.244381 2 6 0 -0.077889 0.247673 -1.024503 3 6 0 1.271850 -0.434571 -0.746470 4 6 0 1.117835 -1.944763 -0.523330 5 1 0 2.098163 -2.432731 -0.519055 6 1 0 0.624930 -2.155369 0.431447 7 1 0 0.514569 -2.405636 -1.314526 8 1 0 1.775567 -0.305302 -1.719548 9 6 0 2.243417 0.214867 0.293888 10 1 0 2.987418 -0.556551 0.527674 11 1 0 2.822352 0.993858 -0.216284 12 6 0 1.689374 0.773632 1.613887 13 1 0 1.730842 0.027629 2.412695 14 1 0 2.285029 1.634921 1.933841 15 1 0 0.655556 1.097944 1.523712 16 35 0 -1.494242 -0.163219 0.358918 17 1 0 -0.516650 -0.239594 -1.897789 18 1 0 -1.005918 2.144578 -1.518380 19 1 0 0.323577 2.285675 -0.356026 20 1 0 0.674496 1.969329 -2.064449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0943270 1.1289603 1.0808920 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.1409262470 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999840 -0.017211 0.003268 0.003538 Ang= -2.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18203631 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0065 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 6 -0.000223854 0.000171717 -0.000377719 2 6 0.000209249 -0.000990258 -0.000269562 3 6 0.002768360 0.002141360 0.000213723 4 6 -0.001593387 0.000773060 0.001018406 5 1 0.000162534 -0.000253747 -0.000051667 6 1 0.000083335 -0.000085098 -0.000172852 7 1 -0.000179448 0.000014272 0.000249431 8 1 0.001204569 -0.000273921 0.001820448 9 6 0.001620175 -0.005925750 0.000596042 10 1 0.001134703 -0.000211158 -0.000661401 11 1 -0.003540577 -0.000338590 -0.002515130 12 6 0.000569655 0.000432779 0.001049374 13 1 -0.001866076 0.000695817 0.000729032 14 1 0.000668454 0.001472276 0.000760239 15 1 -0.002463419 0.001718086 -0.000592613 16 35 0.001676772 0.000873882 -0.001181991 17 1 -0.000104652 0.000040145 -0.000509914 18 1 -0.000105729 -0.000063165 0.000043635 19 1 -0.000128659 -0.000074205 -0.000068584 20 1 0.000107997 -0.000117503 -0.000078897 ------------------------------------------------------------------- Cartesian Forces: Max 0.005925750 RMS 0.001327252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004826365 RMS 0.001204809 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.22D-03 DEPred=-9.27D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.4000D+00 5.8265D-01 Trust test= 1.32D+00 RLast= 1.94D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00239 0.00319 0.02112 0.03747 Eigenvalues --- 0.04412 0.05164 0.05351 0.05408 0.05471 Eigenvalues --- 0.05640 0.05788 0.06441 0.07551 0.07716 Eigenvalues --- 0.08391 0.09359 0.09520 0.09912 0.12053 Eigenvalues --- 0.14200 0.15954 0.15967 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16035 0.16260 0.17633 Eigenvalues --- 0.17973 0.18329 0.20085 0.21197 0.23507 Eigenvalues --- 0.28137 0.28479 0.29160 0.34018 0.34750 Eigenvalues --- 0.34783 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34818 0.34867 0.34934 Eigenvalues --- 0.35359 0.48122 0.61659 2.10292 RFO step: Lambda=-1.41597633D-03 EMin= 2.35246990D-03 Quartic linear search produced a step of 0.64753. Iteration 1 RMS(Cart)= 0.08470272 RMS(Int)= 0.00261553 Iteration 2 RMS(Cart)= 0.00344082 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00011877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87511 0.00050 -0.00234 -0.00243 -0.00477 2.87034 R2 2.06567 0.00010 -0.00038 -0.00060 -0.00098 2.06469 R3 2.06496 -0.00008 -0.00060 -0.00117 -0.00177 2.06319 R4 2.07561 0.00018 0.00081 0.00010 0.00091 2.07652 R5 2.90585 -0.00035 -0.01921 -0.00177 -0.02098 2.88487 R6 3.82115 -0.00106 0.01069 0.01858 0.02927 3.85041 R7 2.06367 -0.00016 -0.00025 0.00111 0.00086 2.06453 R8 2.89948 0.00103 -0.00524 -0.00972 -0.01496 2.88452 R9 2.08498 0.00017 0.00287 0.00204 0.00491 2.08989 R10 2.95672 -0.00364 0.01395 0.01517 0.02912 2.98583 R11 2.06938 0.00015 -0.00045 -0.00075 -0.00120 2.06818 R12 2.06915 -0.00017 0.00106 -0.00081 0.00025 2.06940 R13 2.07210 0.00016 0.00077 0.00009 0.00086 2.07296 R14 2.07292 0.00038 -0.00056 -0.00183 -0.00239 2.07053 R15 2.07205 0.00057 -0.00111 -0.00297 -0.00409 2.06796 R16 2.90402 0.00483 0.01227 0.00348 0.01575 2.91978 R17 2.06693 0.00081 -0.00216 -0.00140 -0.00356 2.06337 R18 2.06922 0.00039 -0.00138 -0.00050 -0.00188 2.06734 R19 2.05458 0.00246 0.00206 -0.00746 -0.00540 2.04918 A1 1.93787 -0.00017 -0.00101 -0.00446 -0.00547 1.93240 A2 1.95706 0.00019 0.00416 0.00231 0.00646 1.96352 A3 1.90316 0.00002 -0.00002 -0.00012 -0.00015 1.90301 A4 1.88996 -0.00003 -0.00021 0.00258 0.00238 1.89234 A5 1.88906 0.00003 -0.00110 -0.00000 -0.00111 1.88795 A6 1.88482 -0.00004 -0.00202 -0.00026 -0.00228 1.88254 A7 2.01893 0.00102 0.01046 0.00088 0.01121 2.03014 A8 1.90182 -0.00041 -0.00059 -0.00654 -0.00709 1.89473 A9 1.91782 -0.00094 -0.00188 -0.00182 -0.00411 1.91371 A10 1.98337 -0.00130 -0.01027 0.00033 -0.00983 1.97354 A11 1.87474 0.00054 0.00742 0.01131 0.01861 1.89335 A12 1.74672 0.00109 -0.00725 -0.00454 -0.01174 1.73498 A13 1.95506 0.00165 0.01932 0.01395 0.03334 1.98841 A14 1.76123 0.00059 -0.00460 0.00333 -0.00171 1.75953 A15 2.07273 -0.00370 -0.01277 -0.00221 -0.01525 2.05747 A16 1.86441 -0.00091 -0.00182 0.00402 0.00209 1.86650 A17 1.95430 0.00129 0.00185 -0.00752 -0.00555 1.94875 A18 1.82792 0.00117 -0.00394 -0.01193 -0.01609 1.81184 A19 1.92762 -0.00015 -0.00120 -0.00323 -0.00443 1.92319 A20 1.94048 -0.00019 0.00402 0.00239 0.00641 1.94689 A21 1.94334 0.00033 0.00286 -0.00234 0.00051 1.94385 A22 1.89008 0.00018 -0.00085 0.00198 0.00113 1.89121 A23 1.88394 -0.00008 -0.00107 0.00209 0.00101 1.88495 A24 1.87620 -0.00009 -0.00403 -0.00070 -0.00474 1.87146 A25 1.84521 0.00118 0.00089 -0.00407 -0.00357 1.84164 A26 1.88954 0.00036 0.00280 0.00172 0.00470 1.89424 A27 2.09231 -0.00281 -0.01633 -0.00657 -0.02305 2.06926 A28 1.81385 0.00041 0.00229 0.01619 0.01844 1.83229 A29 1.89354 -0.00011 0.00112 -0.00741 -0.00669 1.88685 A30 1.90890 0.00136 0.01135 0.00333 0.01474 1.92363 A31 1.94513 0.00059 -0.00589 -0.01136 -0.01738 1.92775 A32 1.91863 0.00082 -0.00228 -0.00510 -0.00742 1.91121 A33 1.96063 0.00218 0.00013 -0.01387 -0.01384 1.94679 A34 1.87806 -0.00089 0.00448 0.00967 0.01408 1.89215 A35 1.87556 -0.00197 0.00043 0.01036 0.01061 1.88617 A36 1.88269 -0.00095 0.00371 0.01227 0.01597 1.89866 D1 3.05758 0.00064 -0.00135 -0.00736 -0.00872 3.04885 D2 -0.96596 -0.00068 -0.00735 -0.01209 -0.01946 -0.98541 D3 0.93171 -0.00007 -0.01706 -0.02153 -0.03855 0.89317 D4 -1.10880 0.00062 0.00056 -0.00561 -0.00506 -1.11386 D5 1.15085 -0.00071 -0.00544 -0.01033 -0.01580 1.13506 D6 3.04853 -0.00010 -0.01515 -0.01978 -0.03489 3.01364 D7 0.97769 0.00070 0.00064 -0.00456 -0.00394 0.97375 D8 -3.04584 -0.00063 -0.00536 -0.00928 -0.01467 -3.06052 D9 -1.14817 -0.00002 -0.01508 -0.01873 -0.03376 -1.18194 D10 3.13106 0.00040 -0.02356 0.10460 0.08084 -3.07129 D11 -1.17431 0.00029 -0.02062 0.11630 0.09553 -1.07878 D12 0.80933 0.00047 -0.03473 0.10295 0.06818 0.87751 D13 0.91166 0.00127 -0.02277 0.11289 0.09004 1.00170 D14 2.88948 0.00116 -0.01983 0.12460 0.10473 2.99421 D15 -1.41006 0.00134 -0.03394 0.11124 0.07737 -1.33268 D16 -1.00340 0.00029 -0.01339 0.11163 0.09831 -0.90510 D17 0.97441 0.00018 -0.01045 0.12333 0.11300 1.08741 D18 2.95806 0.00036 -0.02457 0.10998 0.08564 3.04370 D19 2.95286 0.00107 0.00151 -0.03102 -0.02960 2.92326 D20 -1.23165 0.00107 0.00229 -0.02912 -0.02692 -1.25858 D21 0.86002 0.00106 0.00179 -0.02996 -0.02826 0.83176 D22 1.03985 0.00010 -0.00105 -0.04358 -0.04468 0.99518 D23 3.13853 0.00010 -0.00028 -0.04167 -0.04200 3.09653 D24 -1.05298 0.00008 -0.00078 -0.04252 -0.04334 -1.09632 D25 -0.95173 -0.00144 0.00375 -0.02781 -0.02392 -0.97565 D26 1.14695 -0.00144 0.00453 -0.02590 -0.02124 1.12570 D27 -3.04456 -0.00145 0.00402 -0.02675 -0.02258 -3.06715 D28 2.88169 0.00094 0.02764 0.03749 0.06506 2.94675 D29 -1.46652 0.00210 0.03182 0.05475 0.08642 -1.38009 D30 0.73837 0.00205 0.03712 0.05566 0.09261 0.83098 D31 0.55964 0.00086 0.00892 0.02656 0.03561 0.59525 D32 2.49461 0.00202 0.01310 0.04382 0.05698 2.55159 D33 -1.58368 0.00197 0.01840 0.04472 0.06316 -1.52052 D34 -1.45430 0.00064 0.01242 0.03225 0.04479 -1.40951 D35 0.48067 0.00180 0.01661 0.04951 0.06615 0.54682 D36 2.68556 0.00176 0.02191 0.05042 0.07234 2.75790 D37 1.62520 -0.00081 -0.02192 -0.03913 -0.06090 1.56430 D38 -2.57727 -0.00100 -0.02158 -0.03760 -0.05906 -2.63632 D39 -0.48073 -0.00021 -0.01836 -0.03469 -0.05297 -0.53370 D40 -0.49443 -0.00024 -0.01173 -0.02216 -0.03391 -0.52833 D41 1.58629 -0.00043 -0.01140 -0.02063 -0.03207 1.55422 D42 -2.60036 0.00036 -0.00818 -0.01772 -0.02598 -2.62634 D43 -2.46215 -0.00135 -0.02066 -0.03904 -0.05974 -2.52189 D44 -0.38144 -0.00155 -0.02033 -0.03751 -0.05789 -0.43933 D45 1.71510 -0.00075 -0.01711 -0.03460 -0.05181 1.66329 Item Value Threshold Converged? Maximum Force 0.004826 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.277291 0.001800 NO RMS Displacement 0.084528 0.001200 NO Predicted change in Energy=-1.041479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183077 -0.309631 0.013918 2 6 0 -0.109495 -0.280131 1.530766 3 6 0 1.282246 -0.122235 2.137940 4 6 0 1.304700 -0.196696 3.662379 5 1 0 2.333734 -0.300142 4.020398 6 1 0 0.870502 0.700798 4.115344 7 1 0 0.730166 -1.056168 4.029177 8 1 0 1.777145 -1.037519 1.763245 9 6 0 2.195626 1.048470 1.597850 10 1 0 3.040241 1.106036 2.293422 11 1 0 2.634404 0.736098 0.645259 12 6 0 1.584592 2.461491 1.466398 13 1 0 1.718598 3.022854 2.393292 14 1 0 2.086448 3.002795 0.658966 15 1 0 0.522881 2.417654 1.250226 16 35 0 -1.441856 1.099778 2.217992 17 1 0 -0.564389 -1.185975 1.938287 18 1 0 -1.202249 -0.518866 -0.319631 19 1 0 0.142138 0.629272 -0.438527 20 1 0 0.471130 -1.108889 -0.361136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518918 0.000000 3 C 2.587229 1.526609 0.000000 4 C 3.941763 2.559430 1.526421 0.000000 5 H 4.731417 3.488271 2.163545 1.094436 0.000000 6 H 4.353469 2.933029 2.181064 1.095080 1.775370 7 H 4.184929 2.747603 2.180321 1.096961 1.772874 8 H 2.726249 2.046239 1.105924 2.130000 2.438905 9 C 3.164096 2.661441 1.580035 2.570305 2.776071 10 H 4.194046 3.524761 2.150203 2.565786 2.336437 11 H 3.070886 3.057095 2.189330 3.426548 3.543411 12 C 3.593531 3.223440 2.686637 3.459281 3.835459 13 H 4.514780 3.872413 3.185466 3.485312 3.750756 14 H 4.066816 4.044725 3.549636 4.457394 4.719085 15 H 3.076510 2.785075 2.795658 3.642052 4.282459 16 Br 2.903257 2.037551 2.986712 3.363133 4.411748 17 H 2.148622 1.092500 2.140436 2.728490 3.676820 18 H 1.092587 2.162192 3.517057 4.716459 5.602398 19 H 1.091792 2.183678 2.915955 4.341797 5.054593 20 H 1.098847 2.145520 2.806560 4.208991 4.829203 6 7 8 9 10 6 H 0.000000 7 H 1.764666 0.000000 8 H 3.062045 2.496190 0.000000 9 C 2.866114 3.533898 2.133971 0.000000 10 H 2.862060 3.608936 2.543880 1.095677 0.000000 11 H 3.892825 4.276593 2.265061 1.094318 1.737239 12 C 3.259890 4.435291 3.516854 1.545080 2.154098 13 H 3.012753 4.504614 4.109382 2.181394 2.330431 14 H 4.327155 5.447294 4.199908 2.170900 2.679340 15 H 3.358175 4.453423 3.711412 2.189425 3.024185 16 Br 3.017637 3.556146 3.890604 3.690323 4.482736 17 H 3.218447 2.462630 2.352757 3.567398 4.286350 18 H 5.045085 4.789056 3.672079 4.204620 5.240904 19 H 4.612307 4.811119 3.209242 2.922220 4.011215 20 H 4.844929 4.398264 2.494747 3.386105 4.307308 11 12 13 14 15 11 H 0.000000 12 C 2.180219 0.000000 13 H 3.020526 1.091887 0.000000 14 H 2.332029 1.093991 1.773021 0.000000 15 H 2.766251 1.084381 1.761421 1.771079 0.000000 16 Br 4.384250 3.402726 3.703703 4.301275 2.556083 17 H 3.949503 4.259673 4.809710 5.119511 3.826451 18 H 4.150405 4.454089 5.332455 4.916836 3.750156 19 H 2.719815 3.011053 4.029102 3.258595 2.489008 20 H 3.016051 4.162606 5.119995 4.533851 3.877585 16 17 18 19 20 16 Br 0.000000 17 H 2.464315 0.000000 18 H 3.019429 2.439282 0.000000 19 H 3.128499 3.073036 1.771929 0.000000 20 H 3.897387 2.523012 1.774837 1.770714 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.121867 2.031513 -0.790001 2 6 0 -0.066093 0.521756 -0.946953 3 6 0 1.310399 -0.123047 -0.805423 4 6 0 1.319741 -1.626579 -1.068606 5 1 0 2.348483 -1.985777 -1.170864 6 1 0 0.840363 -2.180385 -0.254545 7 1 0 0.780904 -1.874275 -1.991441 8 1 0 1.850376 0.354323 -1.644238 9 6 0 2.175451 0.252349 0.462360 10 1 0 3.009015 -0.458726 0.469486 11 1 0 2.638229 1.229056 0.290866 12 6 0 1.502330 0.217187 1.852663 13 1 0 1.600681 -0.774348 2.299208 14 1 0 1.987779 0.942769 2.511972 15 1 0 0.446103 0.454493 1.789792 16 35 0 -1.467095 -0.309697 0.276767 17 1 0 -0.483755 0.237462 -1.915608 18 1 0 -1.126822 2.405126 -1.000299 19 1 0 0.165241 2.358394 0.211363 20 1 0 0.571977 2.492211 -1.506801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0528565 1.1336826 1.1139376 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 541.9023245439 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.988141 -0.149798 0.017122 -0.029072 Ang= -17.67 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18218985 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0065 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 6 0.000625719 -0.000181196 -0.000838396 2 6 -0.006483131 0.001055044 0.003077405 3 6 0.013336098 0.005550046 -0.008489966 4 6 -0.004801561 0.000572875 0.003467014 5 1 0.000184352 -0.000033178 0.000400050 6 1 -0.000113061 0.000381540 -0.000396322 7 1 0.000196224 -0.000187663 0.000268140 8 1 0.000424961 -0.000128366 0.002783640 9 6 -0.006233663 -0.005577184 0.004761769 10 1 0.002387097 -0.001168649 -0.001227647 11 1 -0.002891445 -0.000064538 -0.002985570 12 6 0.005678832 -0.006575931 -0.000180906 13 1 -0.002133745 0.002481935 0.000976999 14 1 0.000683183 0.002503833 0.000815595 15 1 -0.002123635 0.003670246 -0.002179240 16 35 0.000245065 -0.003618242 0.000130129 17 1 0.001185321 -0.000216405 -0.000164523 18 1 -0.000295938 0.000291266 -0.000338222 19 1 0.000200119 0.001295976 0.000090072 20 1 -0.000070791 -0.000051409 0.000029982 ------------------------------------------------------------------- Cartesian Forces: Max 0.013336098 RMS 0.003242843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008414796 RMS 0.002006236 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.54D-04 DEPred=-1.04D-03 R= 1.47D-01 Trust test= 1.47D-01 RLast= 4.00D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00238 0.00473 0.01579 0.03663 Eigenvalues --- 0.04328 0.05134 0.05321 0.05378 0.05484 Eigenvalues --- 0.05662 0.05685 0.06465 0.07720 0.07839 Eigenvalues --- 0.08559 0.09493 0.09574 0.10260 0.11893 Eigenvalues --- 0.14183 0.15958 0.15992 0.16000 0.16000 Eigenvalues --- 0.16010 0.16022 0.16112 0.16270 0.17608 Eigenvalues --- 0.18362 0.18409 0.20743 0.22201 0.23384 Eigenvalues --- 0.28373 0.28478 0.29405 0.34618 0.34741 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.34857 0.34875 0.34942 Eigenvalues --- 0.36798 0.49309 0.70479 2.07712 RFO step: Lambda=-1.83131582D-03 EMin= 2.31835512D-03 Quartic linear search produced a step of -0.45463. Iteration 1 RMS(Cart)= 0.08756980 RMS(Int)= 0.00265771 Iteration 2 RMS(Cart)= 0.00450007 RMS(Int)= 0.00005969 Iteration 3 RMS(Cart)= 0.00000964 RMS(Int)= 0.00005936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87034 0.00101 0.00217 -0.00169 0.00048 2.87082 R2 2.06469 0.00032 0.00045 0.00012 0.00057 2.06526 R3 2.06319 0.00114 0.00080 0.00022 0.00102 2.06421 R4 2.07652 -0.00002 -0.00041 0.00186 0.00145 2.07797 R5 2.88487 0.00355 0.00954 -0.03216 -0.02263 2.86225 R6 3.85041 -0.00257 -0.01331 0.00769 -0.00562 3.84480 R7 2.06453 -0.00038 -0.00039 -0.00118 -0.00157 2.06296 R8 2.88452 0.00363 0.00680 -0.00243 0.00437 2.88889 R9 2.08989 -0.00065 -0.00223 0.00460 0.00237 2.09226 R10 2.98583 -0.00618 -0.01324 0.02046 0.00722 2.99306 R11 2.06818 0.00031 0.00054 0.00004 0.00059 2.06877 R12 2.06940 0.00019 -0.00011 0.00078 0.00067 2.07007 R13 2.07296 0.00013 -0.00039 0.00220 0.00180 2.07476 R14 2.07053 0.00100 0.00109 0.00091 0.00200 2.07253 R15 2.06796 0.00146 0.00186 0.00083 0.00269 2.07065 R16 2.91978 0.00111 -0.00716 0.02640 0.01924 2.93901 R17 2.06337 0.00184 0.00162 0.00129 0.00291 2.06628 R18 2.06734 0.00095 0.00085 0.00022 0.00107 2.06842 R19 2.04918 0.00236 0.00246 0.01517 0.01763 2.06681 A1 1.93240 0.00050 0.00249 -0.00188 0.00061 1.93301 A2 1.96352 -0.00102 -0.00294 0.00535 0.00241 1.96594 A3 1.90301 0.00015 0.00007 0.00067 0.00074 1.90374 A4 1.89234 0.00003 -0.00108 -0.00102 -0.00210 1.89024 A5 1.88795 -0.00006 0.00051 -0.00140 -0.00089 1.88706 A6 1.88254 0.00042 0.00104 -0.00197 -0.00093 1.88161 A7 2.03014 -0.00205 -0.00509 0.01771 0.01259 2.04272 A8 1.89473 -0.00004 0.00322 -0.00885 -0.00560 1.88913 A9 1.91371 0.00194 0.00187 -0.00324 -0.00143 1.91228 A10 1.97354 0.00235 0.00447 -0.02108 -0.01659 1.95695 A11 1.89335 -0.00079 -0.00846 0.01919 0.01068 1.90404 A12 1.73498 -0.00122 0.00534 -0.00704 -0.00167 1.73331 A13 1.98841 -0.00639 -0.01516 0.03183 0.01682 2.00523 A14 1.75953 0.00072 0.00078 -0.00429 -0.00338 1.75615 A15 2.05747 0.00437 0.00694 -0.04029 -0.03341 2.02406 A16 1.86650 0.00125 -0.00095 -0.00693 -0.00787 1.85863 A17 1.94875 0.00222 0.00252 0.01575 0.01835 1.96710 A18 1.81184 -0.00216 0.00731 0.00044 0.00766 1.81950 A19 1.92319 0.00051 0.00201 -0.00190 0.00011 1.92330 A20 1.94689 -0.00090 -0.00291 0.00233 -0.00059 1.94630 A21 1.94385 0.00044 -0.00023 0.00808 0.00784 1.95169 A22 1.89121 0.00010 -0.00052 0.00035 -0.00017 1.89104 A23 1.88495 -0.00039 -0.00046 -0.00257 -0.00303 1.88192 A24 1.87146 0.00024 0.00215 -0.00670 -0.00454 1.86692 A25 1.84164 -0.00288 0.00162 0.00132 0.00296 1.84460 A26 1.89424 -0.00263 -0.00214 0.00309 0.00099 1.89523 A27 2.06926 0.00841 0.01048 -0.03240 -0.02190 2.04736 A28 1.83229 0.00145 -0.00838 0.01500 0.00658 1.83888 A29 1.88685 -0.00173 0.00304 -0.00580 -0.00274 1.88411 A30 1.92363 -0.00323 -0.00670 0.02312 0.01640 1.94003 A31 1.92775 0.00239 0.00790 -0.00280 0.00514 1.93289 A32 1.91121 0.00095 0.00337 0.00358 0.00681 1.91803 A33 1.94679 0.00462 0.00629 0.02604 0.03220 1.97898 A34 1.89215 -0.00227 -0.00640 -0.00473 -0.01110 1.88105 A35 1.88617 -0.00324 -0.00482 -0.02115 -0.02594 1.86023 A36 1.89866 -0.00277 -0.00726 -0.00197 -0.00950 1.88915 D1 3.04885 -0.00059 0.00397 0.00855 0.01252 3.06138 D2 -0.98541 0.00093 0.00884 -0.01407 -0.00523 -0.99064 D3 0.89317 0.00041 0.01752 -0.02801 -0.01049 0.88267 D4 -1.11386 -0.00090 0.00230 0.00962 0.01193 -1.10193 D5 1.13506 0.00062 0.00718 -0.01300 -0.00582 1.12924 D6 3.01364 0.00010 0.01586 -0.02694 -0.01109 3.00255 D7 0.97375 -0.00091 0.00179 0.01099 0.01279 0.98654 D8 -3.06052 0.00061 0.00667 -0.01164 -0.00496 -3.06548 D9 -1.18194 0.00009 0.01535 -0.02557 -0.01023 -1.19217 D10 -3.07129 -0.00100 -0.03675 -0.11563 -0.15242 3.05948 D11 -1.07878 -0.00174 -0.04343 -0.11318 -0.15671 -1.23548 D12 0.87751 -0.00204 -0.03100 -0.13238 -0.16330 0.71421 D13 1.00170 -0.00130 -0.04093 -0.09921 -0.14016 0.86155 D14 2.99421 -0.00203 -0.04761 -0.09676 -0.14445 2.84976 D15 -1.33268 -0.00233 -0.03518 -0.11596 -0.15105 -1.48373 D16 -0.90510 -0.00057 -0.04469 -0.09107 -0.13576 -1.04086 D17 1.08741 -0.00130 -0.05137 -0.08862 -0.14006 0.94736 D18 3.04370 -0.00160 -0.03894 -0.10783 -0.14665 2.89705 D19 2.92326 -0.00114 0.01346 -0.01287 0.00051 2.92377 D20 -1.25858 -0.00127 0.01224 -0.01219 -0.00002 -1.25859 D21 0.83176 -0.00128 0.01285 -0.01364 -0.00086 0.83090 D22 0.99518 0.00039 0.02031 -0.01928 0.00102 0.99620 D23 3.09653 0.00026 0.01909 -0.01859 0.00049 3.09702 D24 -1.09632 0.00026 0.01970 -0.02004 -0.00035 -1.09667 D25 -0.97565 0.00114 0.01088 -0.02378 -0.01282 -0.98847 D26 1.12570 0.00101 0.00966 -0.02309 -0.01335 1.11236 D27 -3.06715 0.00101 0.01027 -0.02454 -0.01419 -3.08134 D28 2.94675 0.00027 -0.02958 0.08719 0.05760 3.00435 D29 -1.38009 -0.00060 -0.03929 0.10628 0.06697 -1.31312 D30 0.83098 -0.00065 -0.04210 0.11495 0.07288 0.90386 D31 0.59525 0.00302 -0.01619 0.06306 0.04693 0.64218 D32 2.55159 0.00216 -0.02590 0.08214 0.05630 2.60789 D33 -1.52052 0.00210 -0.02871 0.09082 0.06220 -1.45832 D34 -1.40951 0.00173 -0.02036 0.06375 0.04330 -1.36622 D35 0.54682 0.00087 -0.03008 0.08284 0.05267 0.59949 D36 2.75790 0.00082 -0.03289 0.09151 0.05858 2.81647 D37 1.56430 -0.00055 0.02769 -0.06965 -0.04194 1.52237 D38 -2.63632 -0.00127 0.02685 -0.07495 -0.04816 -2.68449 D39 -0.53370 -0.00113 0.02408 -0.05829 -0.03410 -0.56780 D40 -0.52833 -0.00111 0.01542 -0.04432 -0.02890 -0.55723 D41 1.55422 -0.00183 0.01458 -0.04962 -0.03512 1.51910 D42 -2.62634 -0.00169 0.01181 -0.03296 -0.02106 -2.64740 D43 -2.52189 -0.00019 0.02716 -0.07105 -0.04392 -2.56581 D44 -0.43933 -0.00091 0.02632 -0.07636 -0.05015 -0.48948 D45 1.66329 -0.00076 0.02356 -0.05969 -0.03609 1.62721 Item Value Threshold Converged? Maximum Force 0.008415 0.000450 NO RMS Force 0.002006 0.000300 NO Maximum Displacement 0.296072 0.001800 NO RMS Displacement 0.087215 0.001200 NO Predicted change in Energy=-1.481408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154318 -0.216146 0.018148 2 6 0 -0.080692 -0.320763 1.531924 3 6 0 1.283124 -0.150333 2.168383 4 6 0 1.284524 -0.152191 3.697115 5 1 0 2.307871 -0.247954 4.074023 6 1 0 0.853458 0.770598 4.100368 7 1 0 0.696872 -0.985188 4.104792 8 1 0 1.774678 -1.090770 1.852486 9 6 0 2.195853 0.990898 1.557544 10 1 0 3.065114 1.063094 2.222374 11 1 0 2.593057 0.643914 0.597087 12 6 0 1.572647 2.409891 1.427530 13 1 0 1.710309 2.979459 2.350691 14 1 0 2.064323 2.959992 0.619010 15 1 0 0.497543 2.395195 1.227190 16 35 0 -1.460482 0.946386 2.325664 17 1 0 -0.508647 -1.272047 1.853884 18 1 0 -1.164740 -0.434594 -0.336441 19 1 0 0.132142 0.771768 -0.349489 20 1 0 0.530847 -0.952214 -0.426715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519172 0.000000 3 C 2.587293 1.514636 0.000000 4 C 3.950842 2.565206 1.528734 0.000000 5 H 4.744840 3.488954 2.165895 1.094746 0.000000 6 H 4.319005 2.942892 2.182956 1.095432 1.775798 7 H 4.244598 2.768703 2.188688 1.097916 1.771942 8 H 2.801926 2.034225 1.107176 2.126932 2.435130 9 C 3.057777 2.627502 1.583857 2.591319 2.807128 10 H 4.106070 3.505407 2.156573 2.611950 2.391834 11 H 2.936485 2.992233 2.194476 3.457776 3.600811 12 C 3.444537 3.193885 2.680939 3.434865 3.822123 13 H 4.373727 3.843114 3.164067 3.435313 3.707175 14 H 3.920620 4.024656 3.561593 4.446178 4.720948 15 H 2.950561 2.793501 2.825366 3.634425 4.285789 16 Br 2.895199 2.034578 2.958869 3.259264 4.322463 17 H 2.147185 1.091671 2.137194 2.804824 3.729686 18 H 1.092889 2.163078 3.513828 4.727390 5.616588 19 H 1.092333 2.186010 2.917997 4.307747 5.033993 20 H 1.099614 2.146853 2.818416 4.267791 4.889830 6 7 8 9 10 6 H 0.000000 7 H 1.762760 0.000000 8 H 3.060444 2.499140 0.000000 9 C 2.883836 3.555324 2.144229 0.000000 10 H 2.916134 3.653427 2.537946 1.096734 0.000000 11 H 3.913468 4.307376 2.292357 1.095741 1.743590 12 C 3.216921 4.411494 3.532143 1.555259 2.161735 13 H 2.945272 4.452229 4.101111 2.195270 2.350408 14 H 4.287131 5.439213 4.244294 2.185287 2.677794 15 H 3.319811 4.443795 3.764840 2.228327 3.058972 16 Br 2.921437 3.398595 3.852293 3.736411 4.528279 17 H 3.327825 2.569465 2.290510 3.538793 4.284908 18 H 5.021045 4.846990 3.723191 4.112517 5.165489 19 H 4.507941 4.821456 3.318986 2.818456 3.911735 20 H 4.854549 4.534668 2.600206 3.238088 4.183497 11 12 13 14 15 11 H 0.000000 12 C 2.202168 0.000000 13 H 3.051088 1.093429 0.000000 14 H 2.375765 1.094559 1.767604 0.000000 15 H 2.802712 1.093710 1.753403 1.773042 0.000000 16 Br 4.417086 3.485450 3.766686 4.403581 2.671994 17 H 3.856296 4.250909 4.821398 5.104433 3.854066 18 H 4.019415 4.323885 5.209832 4.781522 3.635359 19 H 2.639783 2.813592 3.828248 3.075652 2.292368 20 H 2.801519 3.978357 4.956125 4.330179 3.733854 16 17 18 19 20 16 Br 0.000000 17 H 2.459677 0.000000 18 H 3.013532 2.435018 0.000000 19 H 3.118235 3.072889 1.771266 0.000000 20 H 3.891743 2.526653 1.775132 1.771171 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 0.010448 1.870194 -1.051762 2 6 0 -0.051729 0.352774 -1.013606 3 6 0 1.251845 -0.384284 -0.786533 4 6 0 1.117452 -1.900465 -0.644536 5 1 0 2.102250 -2.374629 -0.706277 6 1 0 0.661731 -2.175466 0.312889 7 1 0 0.487434 -2.330126 -1.434401 8 1 0 1.759874 -0.202963 -1.753418 9 6 0 2.226831 0.246613 0.290487 10 1 0 3.034306 -0.483566 0.423335 11 1 0 2.704198 1.131032 -0.146057 12 6 0 1.632170 0.563994 1.692086 13 1 0 1.693116 -0.310423 2.345741 14 1 0 2.199304 1.373239 2.162769 15 1 0 0.579013 0.857366 1.660566 16 35 0 -1.483536 -0.192418 0.325126 17 1 0 -0.516286 -0.017230 -1.929591 18 1 0 -0.966669 2.291674 -1.300762 19 1 0 0.338509 2.301565 -0.103349 20 1 0 0.724856 2.181213 -1.827674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1017714 1.1522761 1.0958244 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.1537935484 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994286 0.101827 -0.013528 0.029027 Ang= 12.26 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18308852 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0065 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 6 0.001588876 -0.001351118 -0.001932203 2 6 -0.013967270 0.000805803 0.002150977 3 6 0.020014964 0.003946038 -0.010153907 4 6 -0.003963574 0.001778911 0.003157349 5 1 0.000372865 0.000020104 -0.000127298 6 1 0.000351093 -0.000185093 -0.000605054 7 1 0.000354889 0.000153225 -0.001088295 8 1 0.001885149 0.001368509 0.002112369 9 6 -0.010530289 -0.002481079 0.009753205 10 1 0.001832367 -0.000685185 -0.001837934 11 1 -0.003613348 0.001316372 -0.001899662 12 6 0.002515581 -0.005889911 0.000153592 13 1 -0.000441934 0.000781240 0.000986066 14 1 0.000921966 0.001410567 0.000432368 15 1 0.002811969 -0.000344402 -0.001064171 16 35 -0.000600336 -0.000268374 -0.001193305 17 1 0.000964404 -0.000576390 0.000354243 18 1 -0.000111825 -0.000023209 0.000162268 19 1 -0.000132000 0.000156519 0.000538821 20 1 -0.000253545 0.000067474 0.000100571 ------------------------------------------------------------------- Cartesian Forces: Max 0.020014964 RMS 0.004212941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011328850 RMS 0.002170792 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -8.99D-04 DEPred=-1.48D-03 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4982D+00 Trust test= 6.07D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00745 0.01267 0.03620 Eigenvalues --- 0.04296 0.05171 0.05308 0.05349 0.05471 Eigenvalues --- 0.05650 0.05709 0.06604 0.07866 0.07936 Eigenvalues --- 0.08582 0.09366 0.09504 0.10447 0.11797 Eigenvalues --- 0.14103 0.15958 0.15999 0.16000 0.16005 Eigenvalues --- 0.16011 0.16085 0.16156 0.16257 0.17667 Eigenvalues --- 0.18340 0.18467 0.20827 0.21282 0.23433 Eigenvalues --- 0.28476 0.29023 0.29966 0.34594 0.34763 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34818 0.34873 0.34878 0.35033 Eigenvalues --- 0.35653 0.52939 0.82297 2.06882 RFO step: Lambda=-8.90218123D-04 EMin= 2.36694735D-03 Quartic linear search produced a step of -0.23441. Iteration 1 RMS(Cart)= 0.02986098 RMS(Int)= 0.00027560 Iteration 2 RMS(Cart)= 0.00039526 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87082 0.00099 -0.00011 0.00210 0.00199 2.87281 R2 2.06526 0.00006 -0.00013 0.00023 0.00009 2.06535 R3 2.06421 -0.00007 -0.00024 0.00039 0.00015 2.06436 R4 2.07797 -0.00025 -0.00034 -0.00003 -0.00037 2.07760 R5 2.86225 0.01133 0.00530 0.00903 0.01433 2.87658 R6 3.84480 -0.00022 0.00132 -0.00495 -0.00363 3.84116 R7 2.06296 0.00023 0.00037 -0.00029 0.00008 2.06304 R8 2.88889 0.00133 -0.00102 0.00309 0.00207 2.89095 R9 2.09226 -0.00093 -0.00055 -0.00069 -0.00125 2.09101 R10 2.99306 -0.01051 -0.00169 -0.00504 -0.00674 2.98632 R11 2.06877 0.00030 -0.00014 0.00047 0.00033 2.06910 R12 2.07007 -0.00052 -0.00016 -0.00050 -0.00066 2.06941 R13 2.07476 -0.00071 -0.00042 -0.00041 -0.00083 2.07393 R14 2.07253 0.00029 -0.00047 0.00074 0.00027 2.07280 R15 2.07065 -0.00006 -0.00063 0.00024 -0.00040 2.07025 R16 2.93901 -0.00606 -0.00451 -0.00048 -0.00499 2.93403 R17 2.06628 0.00118 -0.00068 0.00207 0.00139 2.06767 R18 2.06842 0.00080 -0.00025 0.00104 0.00078 2.06920 R19 2.06681 -0.00257 -0.00413 0.00289 -0.00124 2.06557 A1 1.93301 -0.00018 -0.00014 0.00003 -0.00012 1.93289 A2 1.96594 -0.00073 -0.00057 -0.00308 -0.00364 1.96229 A3 1.90374 0.00021 -0.00017 0.00170 0.00153 1.90527 A4 1.89024 0.00034 0.00049 -0.00020 0.00029 1.89052 A5 1.88706 0.00005 0.00021 0.00032 0.00053 1.88759 A6 1.88161 0.00036 0.00022 0.00138 0.00160 1.88321 A7 2.04272 -0.00235 -0.00295 -0.00179 -0.00473 2.03799 A8 1.88913 -0.00065 0.00131 -0.00253 -0.00122 1.88791 A9 1.91228 0.00101 0.00034 0.00087 0.00124 1.91352 A10 1.95695 0.00298 0.00389 0.00058 0.00445 1.96140 A11 1.90404 -0.00044 -0.00250 0.00042 -0.00208 1.90196 A12 1.73331 -0.00017 0.00039 0.00332 0.00370 1.73701 A13 2.00523 -0.00450 -0.00394 -0.00433 -0.00831 1.99691 A14 1.75615 0.00040 0.00079 0.00560 0.00639 1.76254 A15 2.02406 0.00554 0.00783 -0.00388 0.00392 2.02798 A16 1.85863 0.00136 0.00184 0.00145 0.00333 1.86196 A17 1.96710 -0.00145 -0.00430 0.00036 -0.00398 1.96312 A18 1.81950 -0.00106 -0.00180 0.00312 0.00134 1.82083 A19 1.92330 -0.00009 -0.00003 -0.00017 -0.00019 1.92311 A20 1.94630 -0.00034 0.00014 -0.00149 -0.00135 1.94494 A21 1.95169 -0.00112 -0.00184 -0.00036 -0.00220 1.94949 A22 1.89104 0.00025 0.00004 0.00075 0.00079 1.89183 A23 1.88192 0.00055 0.00071 0.00031 0.00103 1.88294 A24 1.86692 0.00083 0.00106 0.00108 0.00214 1.86907 A25 1.84460 -0.00132 -0.00069 0.00054 -0.00012 1.84447 A26 1.89523 -0.00147 -0.00023 -0.00085 -0.00110 1.89413 A27 2.04736 0.00572 0.00513 -0.00235 0.00279 2.05016 A28 1.83888 0.00117 -0.00154 0.00731 0.00578 1.84465 A29 1.88411 -0.00171 0.00064 -0.00310 -0.00243 1.88168 A30 1.94003 -0.00271 -0.00384 -0.00038 -0.00422 1.93581 A31 1.93289 0.00059 -0.00120 0.00186 0.00066 1.93355 A32 1.91803 0.00081 -0.00160 0.00328 0.00172 1.91974 A33 1.97898 -0.00070 -0.00755 0.00607 -0.00143 1.97755 A34 1.88105 -0.00083 0.00260 -0.00472 -0.00213 1.87892 A35 1.86023 0.00027 0.00608 -0.00601 0.00008 1.86031 A36 1.88915 -0.00018 0.00223 -0.00131 0.00099 1.89014 D1 3.06138 -0.00098 -0.00294 -0.00298 -0.00592 3.05545 D2 -0.99064 0.00065 0.00123 -0.00593 -0.00470 -0.99534 D3 0.88267 0.00060 0.00246 -0.00290 -0.00044 0.88223 D4 -1.10193 -0.00119 -0.00280 -0.00538 -0.00818 -1.11011 D5 1.12924 0.00043 0.00136 -0.00832 -0.00696 1.12228 D6 3.00255 0.00039 0.00260 -0.00529 -0.00270 2.99986 D7 0.98654 -0.00106 -0.00300 -0.00446 -0.00746 0.97908 D8 -3.06548 0.00057 0.00116 -0.00740 -0.00623 -3.07171 D9 -1.19217 0.00052 0.00240 -0.00437 -0.00197 -1.19414 D10 3.05948 0.00023 0.03573 -0.01006 0.02569 3.08517 D11 -1.23548 0.00021 0.03673 -0.00683 0.02992 -1.20557 D12 0.71421 0.00139 0.03828 -0.00133 0.03694 0.75115 D13 0.86155 0.00045 0.03285 -0.00543 0.02744 0.88899 D14 2.84976 0.00043 0.03386 -0.00220 0.03167 2.88143 D15 -1.48373 0.00161 0.03541 0.00330 0.03870 -1.44504 D16 -1.04086 -0.00061 0.03182 -0.00991 0.02191 -1.01894 D17 0.94736 -0.00063 0.03283 -0.00668 0.02615 0.97350 D18 2.89705 0.00055 0.03438 -0.00118 0.03317 2.93022 D19 2.92377 -0.00105 -0.00012 -0.00027 -0.00039 2.92338 D20 -1.25859 -0.00101 0.00000 -0.00042 -0.00041 -1.25901 D21 0.83090 -0.00094 0.00020 -0.00031 -0.00011 0.83079 D22 0.99620 -0.00015 -0.00024 -0.00578 -0.00601 0.99019 D23 3.09702 -0.00011 -0.00012 -0.00593 -0.00604 3.09098 D24 -1.09667 -0.00005 0.00008 -0.00582 -0.00573 -1.10240 D25 -0.98847 0.00106 0.00301 -0.01054 -0.00754 -0.99601 D26 1.11236 0.00110 0.00313 -0.01069 -0.00757 1.10479 D27 -3.08134 0.00116 0.00333 -0.01058 -0.00726 -3.08860 D28 3.00435 -0.00006 -0.01350 0.03108 0.01757 3.02192 D29 -1.31312 -0.00001 -0.01570 0.03933 0.02363 -1.28949 D30 0.90386 -0.00044 -0.01708 0.03613 0.01904 0.92290 D31 0.64218 0.00253 -0.01100 0.04165 0.03063 0.67281 D32 2.60789 0.00258 -0.01320 0.04990 0.03670 2.64459 D33 -1.45832 0.00215 -0.01458 0.04670 0.03211 -1.42621 D34 -1.36622 0.00223 -0.01015 0.03795 0.02781 -1.33840 D35 0.59949 0.00228 -0.01235 0.04620 0.03388 0.63337 D36 2.81647 0.00185 -0.01373 0.04301 0.02929 2.84576 D37 1.52237 -0.00044 0.00983 -0.02552 -0.01571 1.50666 D38 -2.68449 -0.00060 0.01129 -0.02813 -0.01684 -2.70133 D39 -0.56780 -0.00073 0.00799 -0.02327 -0.01531 -0.58311 D40 -0.55723 -0.00118 0.00677 -0.02228 -0.01551 -0.57274 D41 1.51910 -0.00133 0.00823 -0.02489 -0.01664 1.50246 D42 -2.64740 -0.00146 0.00494 -0.02003 -0.01511 -2.66251 D43 -2.56581 -0.00013 0.01030 -0.02906 -0.01876 -2.58457 D44 -0.48948 -0.00028 0.01176 -0.03167 -0.01989 -0.50937 D45 1.62721 -0.00042 0.00846 -0.02681 -0.01836 1.60885 Item Value Threshold Converged? Maximum Force 0.011329 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.092541 0.001800 NO RMS Displacement 0.029835 0.001200 NO Predicted change in Energy=-5.526248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159825 -0.251703 0.010575 2 6 0 -0.088246 -0.318681 1.527637 3 6 0 1.286917 -0.146817 2.157356 4 6 0 1.286187 -0.145661 3.687182 5 1 0 2.309117 -0.242086 4.065565 6 1 0 0.855746 0.778714 4.086508 7 1 0 0.696793 -0.977619 4.093275 8 1 0 1.782500 -1.084086 1.840653 9 6 0 2.192877 0.998158 1.552714 10 1 0 3.074565 1.053046 2.202908 11 1 0 2.564812 0.668686 0.576341 12 6 0 1.581017 2.422180 1.460965 13 1 0 1.726705 2.968463 2.397740 14 1 0 2.073317 2.990617 0.665045 15 1 0 0.505570 2.419000 1.265591 16 35 0 -1.454206 0.982368 2.284684 17 1 0 -0.522450 -1.258440 1.874268 18 1 0 -1.171298 -0.472911 -0.339429 19 1 0 0.131494 0.726952 -0.377666 20 1 0 0.521894 -1.001185 -0.416344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520226 0.000000 3 C 2.590894 1.522221 0.000000 4 C 3.952168 2.565665 1.529827 0.000000 5 H 4.747495 3.492033 2.166848 1.094923 0.000000 6 H 4.325086 2.939935 2.182692 1.095084 1.776164 7 H 4.234287 2.762786 2.187753 1.097476 1.772390 8 H 2.795474 2.045364 1.106516 2.129939 2.436498 9 C 3.078238 2.634050 1.580292 2.585800 2.804663 10 H 4.119463 3.512976 2.153470 2.615007 2.394320 11 H 2.931015 2.986398 2.190358 3.460545 3.615185 12 C 3.504827 3.209861 2.677910 3.411271 3.796364 13 H 4.430239 3.854405 3.155339 3.399188 3.664487 14 H 3.990976 4.045723 3.562150 4.425960 4.697819 15 H 3.024974 2.813571 2.826511 3.612610 4.263099 16 Br 2.893082 2.032657 2.967326 3.278598 4.339749 17 H 2.149040 1.091712 2.142348 2.792150 3.721898 18 H 1.092938 2.163960 3.518962 4.728628 5.618766 19 H 1.092411 2.184448 2.919728 4.314830 5.042160 20 H 1.099420 2.148755 2.817648 4.260868 4.884456 6 7 8 9 10 6 H 0.000000 7 H 1.763524 0.000000 8 H 3.061497 2.502879 0.000000 9 C 2.873359 3.549143 2.141742 0.000000 10 H 2.923417 3.653887 2.523489 1.096877 0.000000 11 H 3.905673 4.309134 2.298413 1.095532 1.747369 12 C 3.181270 4.389709 3.532514 1.552620 2.157705 13 H 2.899226 4.416687 4.091040 2.193966 2.350214 14 H 4.252224 5.421668 4.250863 2.184524 2.668652 15 H 3.281880 4.423730 3.772646 2.224464 3.056817 16 Br 2.936652 3.426274 3.865703 3.719845 4.530061 17 H 3.308085 2.547431 2.311779 3.545227 4.288297 18 H 5.026369 4.836668 3.721722 4.130608 5.178742 19 H 4.522838 4.818136 3.305543 2.837115 3.927769 20 H 4.853367 4.513071 2.586510 3.265998 4.194816 11 12 13 14 15 11 H 0.000000 12 C 2.196623 0.000000 13 H 3.051047 1.094165 0.000000 14 H 2.375037 1.094974 1.767162 0.000000 15 H 2.789111 1.093055 1.753523 1.773480 0.000000 16 Br 4.378279 3.458923 3.751739 4.370321 2.634991 17 H 3.863886 4.259385 4.816579 5.123936 3.866637 18 H 4.012529 4.381576 5.266267 4.851033 3.708250 19 H 2.614299 2.890585 3.907934 3.159447 2.388148 20 H 2.819115 4.045425 5.012858 4.417104 3.811409 16 17 18 19 20 16 Br 0.000000 17 H 2.461267 0.000000 18 H 3.013941 2.436907 0.000000 19 H 3.109306 3.072561 1.771552 0.000000 20 H 3.890373 2.530561 1.775356 1.772108 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.041892 1.946771 -0.931743 2 6 0 -0.063572 0.427860 -0.991117 3 6 0 1.270111 -0.284271 -0.814157 4 6 0 1.175399 -1.811139 -0.805438 5 1 0 2.173260 -2.252122 -0.898515 6 1 0 0.720188 -2.178621 0.120277 7 1 0 0.563116 -2.184434 -1.636229 8 1 0 1.785280 -0.003321 -1.752264 9 6 0 2.210204 0.269322 0.329121 10 1 0 3.050220 -0.433520 0.388495 11 1 0 2.641792 1.219336 -0.004637 12 6 0 1.603518 0.405635 1.751787 13 1 0 1.690760 -0.535564 2.302905 14 1 0 2.143137 1.172656 2.316993 15 1 0 0.542108 0.666683 1.746089 16 35 0 -1.474938 -0.237305 0.311686 17 1 0 -0.517182 0.103839 -1.929777 18 1 0 -1.029700 2.357130 -1.156139 19 1 0 0.271614 2.321295 0.045400 20 1 0 0.665618 2.327237 -1.682342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0909024 1.1495612 1.1033473 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.1208833034 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999056 -0.042251 0.001612 -0.009994 Ang= -4.98 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18400596 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0065 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 6 0.001440853 -0.000924770 -0.001035489 2 6 -0.009856331 0.000856697 0.002084126 3 6 0.015439039 0.004592008 -0.009092440 4 6 -0.003635587 0.001443363 0.002245118 5 1 0.000222194 0.000074934 -0.000021815 6 1 0.000210455 -0.000080944 -0.000372619 7 1 0.000284870 0.000014099 -0.000714360 8 1 0.001243878 0.000970451 0.001937459 9 6 -0.009732213 -0.002677846 0.008643321 10 1 0.002020456 -0.001096364 -0.002241964 11 1 -0.002904278 0.001162426 -0.001694103 12 6 0.002222398 -0.004583198 0.000163241 13 1 -0.000564803 0.000513531 0.000751105 14 1 0.000916095 0.001063311 0.000556441 15 1 0.002658443 -0.000198448 -0.001562287 16 35 -0.000697305 -0.001126072 -0.000565267 17 1 0.001020857 -0.000550505 0.000369327 18 1 -0.000097423 0.000078630 0.000084707 19 1 -0.000010237 0.000381712 0.000338590 20 1 -0.000181359 0.000086984 0.000126908 ------------------------------------------------------------------- Cartesian Forces: Max 0.015439039 RMS 0.003459704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009067664 RMS 0.001863371 Search for a local minimum. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -9.17D-04 DEPred=-5.53D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.5196D+00 4.1933D-01 Trust test= 1.66D+00 RLast= 1.40D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00241 0.00402 0.01328 0.03441 Eigenvalues --- 0.04340 0.04846 0.05286 0.05363 0.05407 Eigenvalues --- 0.05503 0.05650 0.06245 0.07694 0.07901 Eigenvalues --- 0.08708 0.09437 0.09526 0.10513 0.11707 Eigenvalues --- 0.14209 0.15511 0.15958 0.15999 0.16003 Eigenvalues --- 0.16007 0.16012 0.16085 0.16315 0.17135 Eigenvalues --- 0.17919 0.18348 0.19748 0.21092 0.23446 Eigenvalues --- 0.28056 0.28478 0.30850 0.33968 0.34722 Eigenvalues --- 0.34796 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34818 0.34836 0.34885 0.34986 Eigenvalues --- 0.35245 0.44756 0.64585 2.07660 RFO step: Lambda=-2.00390345D-03 EMin= 2.34979907D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09359675 RMS(Int)= 0.00397600 Iteration 2 RMS(Cart)= 0.00592097 RMS(Int)= 0.00008286 Iteration 3 RMS(Cart)= 0.00001770 RMS(Int)= 0.00008215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87281 0.00041 0.00398 0.00145 0.00543 2.87825 R2 2.06535 0.00005 0.00019 0.00031 0.00050 2.06585 R3 2.06436 0.00022 0.00030 0.00128 0.00157 2.06593 R4 2.07760 -0.00022 -0.00073 -0.00022 -0.00096 2.07665 R5 2.87658 0.00712 0.02867 0.00335 0.03202 2.90860 R6 3.84116 -0.00046 -0.00726 -0.01764 -0.02490 3.81626 R7 2.06304 0.00019 0.00015 -0.00037 -0.00022 2.06282 R8 2.89095 0.00114 0.00413 0.00588 0.01001 2.90097 R9 2.09101 -0.00082 -0.00249 -0.00232 -0.00481 2.08620 R10 2.98632 -0.00907 -0.01347 -0.02262 -0.03609 2.95023 R11 2.06910 0.00019 0.00067 0.00085 0.00151 2.07062 R12 2.06941 -0.00029 -0.00131 -0.00122 -0.00253 2.06688 R13 2.07393 -0.00043 -0.00166 -0.00039 -0.00205 2.07187 R14 2.07280 0.00024 0.00054 0.00129 0.00183 2.07463 R15 2.07025 0.00017 -0.00079 0.00141 0.00062 2.07088 R16 2.93403 -0.00499 -0.00997 -0.00359 -0.01357 2.92046 R17 2.06767 0.00082 0.00278 0.00331 0.00609 2.07376 R18 2.06920 0.00056 0.00157 0.00147 0.00304 2.07224 R19 2.06557 -0.00233 -0.00248 0.00471 0.00224 2.06781 A1 1.93289 -0.00005 -0.00023 0.00020 -0.00007 1.93282 A2 1.96229 -0.00063 -0.00729 -0.00505 -0.01235 1.94994 A3 1.90527 0.00011 0.00306 0.00225 0.00531 1.91058 A4 1.89052 0.00023 0.00057 -0.00067 -0.00015 1.89037 A5 1.88759 0.00007 0.00106 0.00141 0.00246 1.89005 A6 1.88321 0.00031 0.00320 0.00213 0.00535 1.88856 A7 2.03799 -0.00264 -0.00946 -0.00975 -0.01930 2.01869 A8 1.88791 -0.00022 -0.00244 -0.00127 -0.00366 1.88425 A9 1.91352 0.00148 0.00247 0.00366 0.00593 1.91945 A10 1.96140 0.00292 0.00890 0.00267 0.01151 1.97291 A11 1.90196 -0.00055 -0.00415 -0.00383 -0.00807 1.89389 A12 1.73701 -0.00064 0.00740 0.01208 0.01948 1.75649 A13 1.99691 -0.00465 -0.01662 -0.00890 -0.02559 1.97132 A14 1.76254 0.00022 0.01278 0.00556 0.01843 1.78097 A15 2.02798 0.00529 0.00783 -0.01214 -0.00471 2.02327 A16 1.86196 0.00138 0.00666 -0.00114 0.00570 1.86766 A17 1.96312 -0.00064 -0.00796 0.01014 0.00180 1.96492 A18 1.82083 -0.00146 0.00268 0.00908 0.01168 1.83251 A19 1.92311 0.00004 -0.00039 -0.00084 -0.00123 1.92188 A20 1.94494 -0.00023 -0.00271 -0.00069 -0.00340 1.94154 A21 1.94949 -0.00077 -0.00440 -0.00071 -0.00512 1.94437 A22 1.89183 0.00011 0.00157 0.00081 0.00238 1.89421 A23 1.88294 0.00032 0.00205 -0.00013 0.00191 1.88485 A24 1.86907 0.00058 0.00429 0.00168 0.00596 1.87503 A25 1.84447 -0.00178 -0.00025 0.00310 0.00283 1.84731 A26 1.89413 -0.00148 -0.00220 0.00209 -0.00019 1.89395 A27 2.05016 0.00629 0.00558 -0.00789 -0.00234 2.04782 A28 1.84465 0.00090 0.01155 0.00943 0.02097 1.86562 A29 1.88168 -0.00136 -0.00486 -0.00127 -0.00611 1.87557 A30 1.93581 -0.00296 -0.00845 -0.00327 -0.01174 1.92407 A31 1.93355 0.00063 0.00132 0.00476 0.00608 1.93963 A32 1.91974 0.00039 0.00343 0.00514 0.00853 1.92828 A33 1.97755 -0.00046 -0.00287 0.00787 0.00497 1.98252 A34 1.87892 -0.00064 -0.00425 -0.00840 -0.01266 1.86627 A35 1.86031 0.00029 0.00017 -0.00882 -0.00866 1.85165 A36 1.89014 -0.00026 0.00198 -0.00187 0.00005 1.89019 D1 3.05545 -0.00097 -0.01185 0.00305 -0.00886 3.04660 D2 -0.99534 0.00073 -0.00940 -0.00228 -0.01166 -1.00700 D3 0.88223 0.00057 -0.00088 0.01275 0.01187 0.89411 D4 -1.11011 -0.00115 -0.01636 -0.00119 -0.01758 -1.12769 D5 1.12228 0.00055 -0.01391 -0.00652 -0.02038 1.10191 D6 2.99986 0.00039 -0.00539 0.00851 0.00315 3.00301 D7 0.97908 -0.00109 -0.01491 -0.00022 -0.01519 0.96389 D8 -3.07171 0.00061 -0.01247 -0.00555 -0.01799 -3.08970 D9 -1.19414 0.00044 -0.00395 0.00948 0.00554 -1.18860 D10 3.08517 -0.00008 0.05137 -0.05848 -0.00705 3.07812 D11 -1.20557 -0.00027 0.05984 -0.06027 -0.00061 -1.20617 D12 0.75115 0.00029 0.07388 -0.05107 0.02266 0.77381 D13 0.88899 -0.00015 0.05488 -0.05063 0.00442 0.89341 D14 2.88143 -0.00034 0.06334 -0.05243 0.01087 2.89230 D15 -1.44504 0.00022 0.07739 -0.04323 0.03413 -1.41090 D16 -1.01894 -0.00057 0.04383 -0.06429 -0.02026 -1.03920 D17 0.97350 -0.00076 0.05229 -0.06608 -0.01382 0.95969 D18 2.93022 -0.00020 0.06634 -0.05689 0.00945 2.93967 D19 2.92338 -0.00122 -0.00077 0.01373 0.01288 2.93626 D20 -1.25901 -0.00120 -0.00083 0.01374 0.01282 -1.24618 D21 0.83079 -0.00115 -0.00022 0.01493 0.01463 0.84542 D22 0.99019 -0.00002 -0.01202 0.01210 0.00008 0.99027 D23 3.09098 -0.00000 -0.01208 0.01211 0.00003 3.09101 D24 -1.10240 0.00005 -0.01147 0.01330 0.00183 -1.10057 D25 -0.99601 0.00126 -0.01508 -0.00326 -0.01825 -1.01426 D26 1.10479 0.00127 -0.01514 -0.00325 -0.01830 1.08649 D27 -3.08860 0.00133 -0.01452 -0.00206 -0.01650 -3.10510 D28 3.02192 0.00035 0.03514 0.09421 0.12927 -3.13199 D29 -1.28949 -0.00014 0.04727 0.10745 0.15465 -1.13483 D30 0.92290 -0.00049 0.03809 0.09843 0.13644 1.05934 D31 0.67281 0.00258 0.06126 0.10975 0.17110 0.84391 D32 2.64459 0.00209 0.07339 0.12298 0.19648 2.84107 D33 -1.42621 0.00174 0.06421 0.11397 0.17827 -1.24794 D34 -1.33840 0.00210 0.05563 0.10101 0.15661 -1.18180 D35 0.63337 0.00162 0.06775 0.11425 0.18199 0.81537 D36 2.84576 0.00126 0.05857 0.10523 0.16378 3.00954 D37 1.50666 -0.00053 -0.03142 -0.06622 -0.09765 1.40901 D38 -2.70133 -0.00068 -0.03368 -0.07039 -0.10410 -2.80543 D39 -0.58311 -0.00104 -0.03061 -0.06365 -0.09427 -0.67738 D40 -0.57274 -0.00130 -0.03101 -0.06410 -0.09512 -0.66785 D41 1.50246 -0.00144 -0.03327 -0.06827 -0.10156 1.40090 D42 -2.66251 -0.00181 -0.03021 -0.06153 -0.09173 -2.75424 D43 -2.58457 -0.00002 -0.03752 -0.07290 -0.11040 -2.69497 D44 -0.50937 -0.00017 -0.03978 -0.07708 -0.11685 -0.62622 D45 1.60885 -0.00053 -0.03672 -0.07033 -0.10702 1.50183 Item Value Threshold Converged? Maximum Force 0.009068 0.000450 NO RMS Force 0.001863 0.000300 NO Maximum Displacement 0.314382 0.001800 NO RMS Displacement 0.093339 0.001200 NO Predicted change in Energy=-2.129739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156994 -0.320662 -0.006045 2 6 0 -0.099856 -0.337453 1.515892 3 6 0 1.296844 -0.142927 2.132674 4 6 0 1.270622 -0.081496 3.666345 5 1 0 2.289179 -0.153332 4.063826 6 1 0 0.825444 0.853643 4.017926 7 1 0 0.682985 -0.904578 4.089765 8 1 0 1.803953 -1.083627 1.855782 9 6 0 2.169973 0.987363 1.502264 10 1 0 3.119895 0.974421 2.052491 11 1 0 2.398448 0.713589 0.466042 12 6 0 1.617360 2.429267 1.564909 13 1 0 1.803411 2.881944 2.547114 14 1 0 2.114982 3.063542 0.821566 15 1 0 0.537135 2.491700 1.401887 16 35 0 -1.459522 0.987351 2.204729 17 1 0 -0.518889 -1.271601 1.894524 18 1 0 -1.163708 -0.560418 -0.358370 19 1 0 0.125306 0.654857 -0.410828 20 1 0 0.536917 -1.072589 -0.406925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523102 0.000000 3 C 2.592171 1.539166 0.000000 4 C 3.947371 2.562844 1.535125 0.000000 5 H 4.751380 3.497621 2.171217 1.095723 0.000000 6 H 4.305405 2.921483 2.183929 1.093744 1.777252 7 H 4.221633 2.749417 2.187954 1.096388 1.773388 8 H 2.809596 2.072870 1.103968 2.137019 2.444658 9 C 3.066056 2.628202 1.561194 2.575759 2.806598 10 H 4.080786 3.517918 2.139722 2.671946 2.450996 11 H 2.796931 2.906613 2.173664 3.485124 3.702370 12 C 3.630198 3.256681 2.653539 3.292444 3.655918 13 H 4.540759 3.879480 3.094870 3.212245 3.427723 14 H 4.159285 4.117568 3.559466 4.324000 4.570653 15 H 3.220786 2.902217 2.837687 3.505297 4.141469 16 Br 2.880103 2.019478 2.979978 3.276040 4.337068 17 H 2.155786 1.091596 2.151163 2.785328 3.720436 18 H 1.093201 2.166645 3.526175 4.727965 5.625297 19 H 1.093243 2.178906 2.911763 4.298524 5.035677 20 H 1.098914 2.154793 2.809150 4.255834 4.889077 6 7 8 9 10 6 H 0.000000 7 H 1.765444 0.000000 8 H 3.063554 2.505855 0.000000 9 C 2.855554 3.533516 2.132592 0.000000 10 H 3.023579 3.690482 2.450706 1.097847 0.000000 11 H 3.887137 4.323500 2.348359 1.095861 1.762198 12 C 3.021095 4.285146 3.529851 1.545442 2.147539 13 H 2.689557 4.239443 4.025382 2.194429 2.369901 14 H 4.094298 5.336452 4.285482 2.185610 2.624777 15 H 3.100002 4.333666 3.820185 2.222446 3.065301 16 Br 2.920039 3.423900 3.880848 3.696848 4.581965 17 H 3.291311 2.529484 2.330757 3.533661 4.279055 18 H 5.010814 4.828522 3.739416 4.119589 5.149489 19 H 4.488159 4.795642 3.313262 2.819778 3.890710 20 H 4.834555 4.502198 2.593327 3.248889 4.112269 11 12 13 14 15 11 H 0.000000 12 C 2.182007 0.000000 13 H 3.063771 1.097387 0.000000 14 H 2.393539 1.096582 1.762830 0.000000 15 H 2.738972 1.094240 1.751369 1.775775 0.000000 16 Br 4.240508 3.457700 3.788594 4.358989 2.625692 17 H 3.806888 4.285863 4.803217 5.184783 3.939582 18 H 3.871912 4.513486 5.394024 5.027439 3.912390 19 H 2.437114 3.046029 4.065142 3.358477 2.613337 20 H 2.723564 4.161548 5.095949 4.594242 3.996994 16 17 18 19 20 16 Br 0.000000 17 H 2.466552 0.000000 18 H 3.008748 2.448898 0.000000 19 H 3.076259 3.072601 1.772344 0.000000 20 H 3.879414 2.539881 1.776739 1.775812 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.130651 2.147003 -0.314601 2 6 0 -0.102762 0.711130 -0.821877 3 6 0 1.283760 0.043845 -0.858220 4 6 0 1.228858 -1.427120 -1.293943 5 1 0 2.238877 -1.795314 -1.505853 6 1 0 0.786323 -2.054833 -0.515216 7 1 0 0.625123 -1.553670 -2.200340 8 1 0 1.786730 0.601740 -1.667244 9 6 0 2.179914 0.262972 0.401231 10 1 0 3.118979 -0.267760 0.196903 11 1 0 2.425419 1.328597 0.472510 12 6 0 1.640504 -0.253111 1.754407 13 1 0 1.812232 -1.331481 1.863437 14 1 0 2.158486 0.238460 2.586599 15 1 0 0.564260 -0.102870 1.882813 16 35 0 -1.462158 -0.347832 0.231183 17 1 0 -0.538175 0.660280 -1.821582 18 1 0 -1.132775 2.572773 -0.412355 19 1 0 0.168971 2.211298 0.734814 20 1 0 0.563315 2.758586 -0.907890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1042306 1.1545812 1.1039388 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 544.0103644291 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.32D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.986591 -0.162592 -0.003700 -0.013724 Ang= -18.79 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18667401 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0065 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 6 0.000101252 -0.000071662 0.000587822 2 6 -0.000147945 -0.000719926 -0.000328092 3 6 0.002649869 0.004263933 -0.003071151 4 6 -0.000616059 0.000541295 -0.000843728 5 1 -0.000128399 0.000232200 0.000251888 6 1 -0.000069155 0.000014129 0.000236787 7 1 0.000126653 -0.000202627 -0.000122608 8 1 0.000353511 -0.000001619 0.000781341 9 6 -0.005901638 -0.000281481 0.006440384 10 1 0.002071465 -0.001602849 -0.003738575 11 1 -0.000326755 0.000760610 -0.000308151 12 6 0.000193701 0.001069589 0.001781153 13 1 -0.000240452 -0.001037421 -0.000225374 14 1 0.000636982 -0.000538966 0.000463985 15 1 0.003133840 -0.001141543 -0.002564333 16 35 -0.001725321 -0.001124780 0.000534409 17 1 0.000124168 -0.000211220 0.000375020 18 1 0.000042992 0.000087455 -0.000152136 19 1 -0.000213209 -0.000169504 -0.000237825 20 1 -0.000065503 0.000134389 0.000139185 ------------------------------------------------------------------- Cartesian Forces: Max 0.006440384 RMS 0.001658908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005229046 RMS 0.001316114 Search for a local minimum. Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.67D-03 DEPred=-2.13D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.5196D+00 1.7755D+00 Trust test= 1.25D+00 RLast= 5.92D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00240 0.00285 0.01309 0.03472 Eigenvalues --- 0.04491 0.05058 0.05348 0.05403 0.05443 Eigenvalues --- 0.05534 0.05624 0.06226 0.07613 0.07895 Eigenvalues --- 0.08801 0.09436 0.09615 0.10272 0.11680 Eigenvalues --- 0.14159 0.15350 0.15973 0.16003 0.16006 Eigenvalues --- 0.16008 0.16024 0.16090 0.16390 0.16817 Eigenvalues --- 0.17848 0.18108 0.19819 0.21416 0.23568 Eigenvalues --- 0.27982 0.28480 0.30901 0.33660 0.34717 Eigenvalues --- 0.34802 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34818 0.34850 0.34922 0.35065 Eigenvalues --- 0.35241 0.41989 0.61961 2.07861 RFO step: Lambda=-1.17879277D-03 EMin= 2.24361865D-03 Quartic linear search produced a step of 0.90949. Iteration 1 RMS(Cart)= 0.11831843 RMS(Int)= 0.00883159 Iteration 2 RMS(Cart)= 0.01495339 RMS(Int)= 0.00013797 Iteration 3 RMS(Cart)= 0.00014873 RMS(Int)= 0.00007720 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87825 -0.00033 0.00494 -0.00153 0.00342 2.88166 R2 2.06585 -0.00001 0.00045 0.00006 0.00051 2.06636 R3 2.06593 -0.00012 0.00143 -0.00107 0.00036 2.06629 R4 2.07665 -0.00018 -0.00087 -0.00010 -0.00097 2.07567 R5 2.90860 0.00160 0.02912 -0.00970 0.01943 2.92803 R6 3.81626 0.00061 -0.02265 -0.00392 -0.02657 3.78969 R7 2.06282 0.00026 -0.00020 0.00019 -0.00001 2.06281 R8 2.90097 -0.00044 0.00911 -0.00345 0.00566 2.90662 R9 2.08620 -0.00003 -0.00438 0.00135 -0.00303 2.08316 R10 2.95023 -0.00300 -0.03282 -0.00495 -0.03778 2.91245 R11 2.07062 -0.00004 0.00138 0.00009 0.00146 2.07208 R12 2.06688 0.00012 -0.00230 0.00053 -0.00177 2.06511 R13 2.07187 0.00004 -0.00187 0.00070 -0.00117 2.07070 R14 2.07463 -0.00006 0.00167 -0.00000 0.00166 2.07629 R15 2.07088 0.00003 0.00057 -0.00025 0.00032 2.07119 R16 2.92046 -0.00289 -0.01234 0.00640 -0.00594 2.91452 R17 2.07376 -0.00067 0.00554 -0.00240 0.00314 2.07690 R18 2.07224 -0.00034 0.00276 -0.00172 0.00105 2.07329 R19 2.06781 -0.00278 0.00204 0.00106 0.00310 2.07091 A1 1.93282 0.00017 -0.00006 0.00102 0.00092 1.93374 A2 1.94994 0.00043 -0.01123 0.00674 -0.00450 1.94544 A3 1.91058 -0.00021 0.00483 -0.00132 0.00351 1.91409 A4 1.89037 -0.00032 -0.00014 -0.00391 -0.00409 1.88628 A5 1.89005 -0.00000 0.00224 -0.00161 0.00061 1.89067 A6 1.88856 -0.00009 0.00486 -0.00121 0.00367 1.89223 A7 2.01869 -0.00041 -0.01756 0.01430 -0.00337 2.01532 A8 1.88425 -0.00046 -0.00333 -0.00122 -0.00452 1.87973 A9 1.91945 0.00063 0.00539 -0.00677 -0.00162 1.91783 A10 1.97291 0.00204 0.01047 0.00128 0.01171 1.98462 A11 1.89389 -0.00089 -0.00734 -0.00379 -0.01123 1.88265 A12 1.75649 -0.00097 0.01771 -0.00709 0.01065 1.76714 A13 1.97132 -0.00262 -0.02328 0.01025 -0.01309 1.95823 A14 1.78097 -0.00102 0.01676 -0.01254 0.00429 1.78527 A15 2.02327 0.00523 -0.00428 0.00432 -0.00025 2.02302 A16 1.86766 0.00126 0.00518 -0.00504 0.00025 1.86791 A17 1.96492 -0.00152 0.00163 0.00203 0.00328 1.96820 A18 1.83251 -0.00144 0.01062 -0.00299 0.00758 1.84009 A19 1.92188 0.00041 -0.00112 0.00373 0.00260 1.92448 A20 1.94154 0.00028 -0.00309 0.00379 0.00069 1.94223 A21 1.94437 -0.00035 -0.00466 -0.00124 -0.00590 1.93847 A22 1.89421 -0.00032 0.00217 -0.00222 -0.00005 1.89416 A23 1.88485 -0.00007 0.00174 -0.00210 -0.00037 1.88448 A24 1.87503 0.00002 0.00542 -0.00230 0.00312 1.87815 A25 1.84731 -0.00165 0.00258 0.00396 0.00649 1.85380 A26 1.89395 -0.00085 -0.00017 0.00660 0.00629 1.90023 A27 2.04782 0.00517 -0.00212 -0.00843 -0.01060 2.03722 A28 1.86562 -0.00039 0.01907 -0.01242 0.00660 1.87221 A29 1.87557 -0.00047 -0.00556 0.00464 -0.00087 1.87470 A30 1.92407 -0.00220 -0.01068 0.00465 -0.00604 1.91802 A31 1.93963 -0.00021 0.00553 -0.00313 0.00239 1.94202 A32 1.92828 -0.00075 0.00776 -0.00627 0.00146 1.92974 A33 1.98252 -0.00153 0.00452 -0.00486 -0.00037 1.98215 A34 1.86627 0.00060 -0.01151 0.00507 -0.00645 1.85982 A35 1.85165 0.00165 -0.00788 0.00795 0.00007 1.85172 A36 1.89019 0.00045 0.00004 0.00246 0.00245 1.89264 D1 3.04660 -0.00105 -0.00805 -0.02207 -0.03017 3.01643 D2 -1.00700 0.00100 -0.01060 -0.01021 -0.02079 -1.02779 D3 0.89411 -0.00006 0.01080 -0.02221 -0.01141 0.88270 D4 -1.12769 -0.00104 -0.01599 -0.02177 -0.03777 -1.16546 D5 1.10191 0.00100 -0.01853 -0.00990 -0.02839 1.07351 D6 3.00301 -0.00005 0.00287 -0.02191 -0.01901 2.98400 D7 0.96389 -0.00102 -0.01381 -0.01987 -0.03373 0.93016 D8 -3.08970 0.00103 -0.01636 -0.00801 -0.02435 -3.11405 D9 -1.18860 -0.00003 0.00504 -0.02002 -0.01497 -1.20357 D10 3.07812 -0.00002 -0.00641 0.00675 0.00039 3.07851 D11 -1.20617 -0.00025 -0.00055 -0.00181 -0.00251 -1.20869 D12 0.77381 -0.00029 0.02061 -0.01128 0.00915 0.78296 D13 0.89341 -0.00083 0.00402 -0.00495 -0.00077 0.89264 D14 2.89230 -0.00106 0.00988 -0.01351 -0.00367 2.88863 D15 -1.41090 -0.00110 0.03104 -0.02298 0.00800 -1.40291 D16 -1.03920 -0.00020 -0.01842 0.00513 -0.01307 -1.05228 D17 0.95969 -0.00043 -0.01256 -0.00343 -0.01598 0.94371 D18 2.93967 -0.00047 0.00860 -0.01290 -0.00431 2.93536 D19 2.93626 -0.00172 0.01171 0.02775 0.03942 2.97568 D20 -1.24618 -0.00166 0.01166 0.02992 0.04154 -1.20465 D21 0.84542 -0.00168 0.01330 0.02873 0.04199 0.88740 D22 0.99027 0.00007 0.00007 0.04055 0.04062 1.03088 D23 3.09101 0.00013 0.00003 0.04271 0.04273 3.13375 D24 -1.10057 0.00011 0.00167 0.04152 0.04318 -1.05739 D25 -1.01426 0.00186 -0.01660 0.04610 0.02955 -0.98471 D26 1.08649 0.00192 -0.01665 0.04827 0.03167 1.11816 D27 -3.10510 0.00190 -0.01501 0.04708 0.03212 -3.07298 D28 -3.13199 0.00159 0.11757 0.08687 0.20434 -2.92765 D29 -1.13483 -0.00007 0.14066 0.07759 0.21823 -0.91660 D30 1.05934 0.00022 0.12409 0.08315 0.20718 1.26652 D31 0.84391 0.00185 0.15561 0.06510 0.22076 1.06466 D32 2.84107 0.00018 0.17870 0.05582 0.23464 3.07571 D33 -1.24794 0.00047 0.16214 0.06137 0.22359 -1.02435 D34 -1.18180 0.00197 0.14243 0.07187 0.21424 -0.96756 D35 0.81537 0.00030 0.16552 0.06259 0.22813 1.04349 D36 3.00954 0.00059 0.14896 0.06815 0.21708 -3.05656 D37 1.40901 -0.00066 -0.08881 -0.04706 -0.13590 1.27310 D38 -2.80543 -0.00052 -0.09468 -0.04677 -0.14149 -2.94692 D39 -0.67738 -0.00158 -0.08574 -0.05172 -0.13747 -0.81484 D40 -0.66785 -0.00150 -0.08651 -0.05031 -0.13683 -0.80468 D41 1.40090 -0.00137 -0.09237 -0.05001 -0.14241 1.25849 D42 -2.75424 -0.00243 -0.08343 -0.05496 -0.13839 -2.89263 D43 -2.69497 0.00040 -0.10041 -0.04061 -0.14098 -2.83595 D44 -0.62622 0.00053 -0.10627 -0.04032 -0.14656 -0.77279 D45 1.50183 -0.00053 -0.09733 -0.04527 -0.14254 1.35929 Item Value Threshold Converged? Maximum Force 0.005229 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.412731 0.001800 NO RMS Displacement 0.128124 0.001200 NO Predicted change in Energy=-1.608830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163757 -0.413026 -0.028817 2 6 0 -0.111763 -0.361725 1.494343 3 6 0 1.291415 -0.119814 2.105368 4 6 0 1.244090 0.006794 3.637536 5 1 0 2.260002 0.007305 4.050123 6 1 0 0.744350 0.929034 3.944066 7 1 0 0.697739 -0.830905 4.085277 8 1 0 1.813250 -1.063230 1.875460 9 6 0 2.133503 0.986972 1.441125 10 1 0 3.152750 0.875727 1.836044 11 1 0 2.180040 0.797982 0.362516 12 6 0 1.694369 2.442511 1.700449 13 1 0 1.932276 2.753790 2.727295 14 1 0 2.228256 3.130803 1.033421 15 1 0 0.617690 2.604211 1.575691 16 35 0 -1.496048 0.953260 2.107747 17 1 0 -0.502519 -1.292062 1.910699 18 1 0 -1.157721 -0.711190 -0.373507 19 1 0 0.070798 0.559493 -0.470168 20 1 0 0.564766 -1.146934 -0.399104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524910 0.000000 3 C 2.599662 1.549446 0.000000 4 C 3.949738 2.562698 1.538119 0.000000 5 H 4.763302 3.506204 2.176326 1.096498 0.000000 6 H 4.290639 2.898299 2.186360 1.092807 1.777086 7 H 4.224046 2.754698 2.185896 1.095769 1.773273 8 H 2.820921 2.083995 1.102363 2.138646 2.464709 9 C 3.065636 2.619740 1.541203 2.564377 2.789736 10 H 4.017190 3.507862 2.127958 2.764670 2.540335 11 H 2.667033 2.806834 2.160911 3.496818 3.772269 12 C 3.820613 3.341906 2.625231 3.144482 3.430909 13 H 4.692358 3.924882 3.009168 2.974579 3.066017 14 H 4.405541 4.229172 3.548697 4.184427 4.342550 15 H 3.505542 3.055405 2.855656 3.374930 3.945114 16 Br 2.864723 2.005416 2.986878 3.277866 4.333079 17 H 2.156197 1.091590 2.151804 2.778423 3.727870 18 H 1.093470 2.169105 3.534517 4.729975 5.636096 19 H 1.093435 2.177447 2.929974 4.307589 5.052778 20 H 1.098399 2.158561 2.802744 4.252885 4.899155 6 7 8 9 10 6 H 0.000000 7 H 1.766210 0.000000 8 H 3.064440 2.486288 0.000000 9 C 2.863183 3.515343 2.120032 0.000000 10 H 3.201092 3.741486 2.356982 1.098728 0.000000 11 H 3.860814 4.325441 2.426447 1.096029 1.767342 12 C 2.868268 4.170842 3.512118 1.542297 2.144778 13 H 2.494280 4.027186 3.912726 2.194623 2.410603 14 H 3.939748 5.229860 4.297810 2.184310 2.565982 15 H 2.903697 4.254932 3.869024 2.220644 3.079281 16 Br 2.896902 3.450590 3.882221 3.690415 4.657377 17 H 3.259223 2.526277 2.327315 3.516121 4.250397 18 H 4.994962 4.830923 3.742787 4.124172 5.097115 19 H 4.480591 4.803992 3.342356 2.844386 3.862260 20 H 4.817159 4.497469 2.596028 3.225047 3.972997 11 12 13 14 15 11 H 0.000000 12 C 2.174952 0.000000 13 H 3.078758 1.099047 0.000000 14 H 2.427858 1.097136 1.760384 0.000000 15 H 2.678655 1.095878 1.754052 1.779123 0.000000 16 Br 4.072292 3.544364 3.921626 4.445932 2.734339 17 H 3.736479 4.337920 4.792073 5.271478 4.067928 18 H 3.736305 4.730913 5.582933 5.310856 4.235958 19 H 2.280163 3.300503 4.301605 3.677912 2.943723 20 H 2.640430 4.309088 5.182673 4.808155 4.239541 16 17 18 19 20 16 Br 0.000000 17 H 2.463209 0.000000 18 H 3.006905 2.446283 0.000000 19 H 3.042319 3.070094 1.770095 0.000000 20 H 3.865498 2.548598 1.776933 1.777906 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.271113 2.172965 0.146519 2 6 0 -0.165764 0.871464 -0.641103 3 6 0 1.268127 0.309213 -0.810254 4 6 0 1.278800 -1.046418 -1.536860 5 1 0 2.306361 -1.333806 -1.789514 6 1 0 0.840968 -1.832377 -0.916539 7 1 0 0.702427 -0.998979 -2.467588 8 1 0 1.729393 1.043710 -1.490659 9 6 0 2.147216 0.314403 0.455637 10 1 0 3.171376 0.102624 0.118815 11 1 0 2.147409 1.323655 0.883059 12 6 0 1.797604 -0.717706 1.547060 13 1 0 2.086268 -1.733453 1.242367 14 1 0 2.346037 -0.501036 2.472253 15 1 0 0.727887 -0.763053 1.780722 16 35 0 -1.454528 -0.435825 0.166225 17 1 0 -0.592998 1.004441 -1.636772 18 1 0 -1.290871 2.566135 0.112051 19 1 0 0.001730 2.029035 1.195538 20 1 0 0.403261 2.923449 -0.287616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1267079 1.1550914 1.0769399 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.5071835271 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.992499 -0.119854 -0.009782 -0.022025 Ang= -14.04 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18830871 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 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 6 -0.000177821 0.000231067 0.001030525 2 6 0.004461547 -0.003055292 -0.001158655 3 6 -0.005560767 0.000419743 0.001144395 4 6 0.000994000 -0.000713110 -0.002069605 5 1 -0.000345147 0.000216330 0.000075851 6 1 -0.000197086 -0.000039183 0.000337564 7 1 0.000013047 -0.000321653 0.000249868 8 1 -0.000173524 -0.000901433 -0.000092734 9 6 -0.001686807 0.005198928 0.004189590 10 1 0.001075828 -0.000802369 -0.003797513 11 1 0.001615408 0.000443190 0.000224574 12 6 -0.000233406 0.002881991 0.002907141 13 1 -0.000038373 -0.001626684 -0.001189760 14 1 -0.000206220 -0.001034112 -0.000158913 15 1 0.002677170 -0.002097095 -0.002899107 16 35 -0.001844424 0.001656998 0.001172783 17 1 -0.000420438 -0.000138408 0.000377303 18 1 0.000083598 -0.000003052 0.000124698 19 1 -0.000132768 -0.000396447 -0.000452729 20 1 0.000096184 0.000080591 -0.000015277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005560767 RMS 0.001770253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004192541 RMS 0.001054407 Search for a local minimum. Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.63D-03 DEPred=-1.61D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-01 DXNew= 2.9860D+00 2.3850D+00 Trust test= 1.02D+00 RLast= 7.95D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00238 0.00330 0.01297 0.03536 Eigenvalues --- 0.04508 0.04995 0.05373 0.05418 0.05457 Eigenvalues --- 0.05540 0.05600 0.06257 0.07543 0.07911 Eigenvalues --- 0.08650 0.09385 0.09473 0.10158 0.11606 Eigenvalues --- 0.14079 0.15566 0.15975 0.16003 0.16006 Eigenvalues --- 0.16012 0.16021 0.16112 0.16338 0.17379 Eigenvalues --- 0.17862 0.18305 0.19852 0.21203 0.23673 Eigenvalues --- 0.28409 0.28487 0.31223 0.33849 0.34721 Eigenvalues --- 0.34803 0.34812 0.34813 0.34813 0.34814 Eigenvalues --- 0.34816 0.34819 0.34851 0.34940 0.35154 Eigenvalues --- 0.35264 0.40706 0.59917 2.07758 RFO step: Lambda=-6.49593695D-04 EMin= 2.14153773D-03 Quartic linear search produced a step of 0.12585. Iteration 1 RMS(Cart)= 0.04509745 RMS(Int)= 0.00080132 Iteration 2 RMS(Cart)= 0.00098482 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88166 -0.00068 0.00043 -0.00216 -0.00173 2.87993 R2 2.06636 -0.00011 0.00006 -0.00019 -0.00012 2.06624 R3 2.06629 -0.00020 0.00005 0.00011 0.00016 2.06645 R4 2.07567 0.00002 -0.00012 -0.00005 -0.00017 2.07550 R5 2.92803 -0.00204 0.00244 -0.00669 -0.00424 2.92378 R6 3.78969 0.00272 -0.00334 0.00775 0.00440 3.79409 R7 2.06281 0.00041 -0.00000 0.00101 0.00101 2.06382 R8 2.90662 -0.00149 0.00071 -0.00333 -0.00261 2.90401 R9 2.08316 0.00071 -0.00038 0.00134 0.00096 2.08412 R10 2.91245 0.00419 -0.00475 0.00001 -0.00474 2.90771 R11 2.07208 -0.00029 0.00018 -0.00056 -0.00038 2.07170 R12 2.06511 0.00015 -0.00022 0.00039 0.00017 2.06527 R13 2.07070 0.00034 -0.00015 0.00083 0.00069 2.07139 R14 2.07629 -0.00029 0.00021 -0.00038 -0.00017 2.07612 R15 2.07119 -0.00023 0.00004 -0.00025 -0.00021 2.07099 R16 2.91452 -0.00262 -0.00075 0.00047 -0.00027 2.91425 R17 2.07690 -0.00158 0.00039 -0.00350 -0.00311 2.07379 R18 2.07329 -0.00065 0.00013 -0.00137 -0.00124 2.07204 R19 2.07091 -0.00261 0.00039 -0.00503 -0.00465 2.06626 A1 1.93374 -0.00029 0.00012 -0.00184 -0.00172 1.93202 A2 1.94544 0.00089 -0.00057 0.00443 0.00386 1.94930 A3 1.91409 -0.00012 0.00044 -0.00021 0.00023 1.91432 A4 1.88628 -0.00026 -0.00051 -0.00165 -0.00217 1.88412 A5 1.89067 0.00009 0.00008 0.00003 0.00010 1.89077 A6 1.89223 -0.00034 0.00046 -0.00086 -0.00040 1.89183 A7 2.01532 0.00092 -0.00042 0.00247 0.00205 2.01737 A8 1.87973 0.00020 -0.00057 0.00092 0.00035 1.88009 A9 1.91783 -0.00035 -0.00020 0.00230 0.00209 1.91992 A10 1.98462 -0.00060 0.00147 -0.00608 -0.00461 1.98001 A11 1.88265 -0.00025 -0.00141 -0.00120 -0.00263 1.88003 A12 1.76714 -0.00007 0.00134 0.00169 0.00303 1.77017 A13 1.95823 -0.00088 -0.00165 -0.00710 -0.00880 1.94943 A14 1.78527 -0.00080 0.00054 -0.00647 -0.00599 1.77927 A15 2.02302 0.00259 -0.00003 0.01301 0.01298 2.03600 A16 1.86791 0.00028 0.00003 -0.00410 -0.00412 1.86379 A17 1.96820 -0.00095 0.00041 0.00151 0.00193 1.97013 A18 1.84009 -0.00035 0.00095 0.00142 0.00239 1.84248 A19 1.92448 0.00022 0.00033 0.00221 0.00254 1.92702 A20 1.94223 0.00037 0.00009 0.00175 0.00184 1.94406 A21 1.93847 0.00003 -0.00074 -0.00085 -0.00160 1.93687 A22 1.89416 -0.00028 -0.00001 -0.00149 -0.00150 1.89265 A23 1.88448 -0.00016 -0.00005 -0.00140 -0.00144 1.88304 A24 1.87815 -0.00021 0.00039 -0.00040 -0.00001 1.87815 A25 1.85380 -0.00044 0.00082 0.00288 0.00362 1.85741 A26 1.90023 0.00031 0.00079 0.00484 0.00565 1.90588 A27 2.03722 0.00200 -0.00133 0.00857 0.00720 2.04442 A28 1.87221 -0.00122 0.00083 -0.01611 -0.01527 1.85694 A29 1.87470 0.00046 -0.00011 0.00765 0.00747 1.88218 A30 1.91802 -0.00133 -0.00076 -0.00966 -0.01043 1.90760 A31 1.94202 -0.00057 0.00030 0.00028 0.00060 1.94262 A32 1.92974 -0.00052 0.00018 -0.00364 -0.00352 1.92622 A33 1.98215 -0.00307 -0.00005 -0.01732 -0.01743 1.96472 A34 1.85982 0.00109 -0.00081 0.00638 0.00557 1.86539 A35 1.85172 0.00258 0.00001 0.01582 0.01585 1.86757 A36 1.89264 0.00087 0.00031 0.00058 0.00077 1.89340 D1 3.01643 -0.00012 -0.00380 -0.00720 -0.01100 3.00543 D2 -1.02779 -0.00004 -0.00262 -0.01273 -0.01534 -1.04313 D3 0.88270 -0.00018 -0.00144 -0.00923 -0.01067 0.87203 D4 -1.16546 -0.00004 -0.00475 -0.00757 -0.01232 -1.17778 D5 1.07351 0.00004 -0.00357 -0.01309 -0.01667 1.05684 D6 2.98400 -0.00011 -0.00239 -0.00960 -0.01199 2.97200 D7 0.93016 0.00003 -0.00425 -0.00595 -0.01019 0.91997 D8 -3.11405 0.00011 -0.00306 -0.01147 -0.01454 -3.12859 D9 -1.20357 -0.00004 -0.00188 -0.00798 -0.00986 -1.21343 D10 3.07851 0.00050 0.00005 0.03871 0.03873 3.11724 D11 -1.20869 0.00002 -0.00032 0.02740 0.02711 -1.18158 D12 0.78296 0.00027 0.00115 0.03096 0.03211 0.81507 D13 0.89264 -0.00006 -0.00010 0.04068 0.04056 0.93320 D14 2.88863 -0.00054 -0.00046 0.02938 0.02894 2.91757 D15 -1.40291 -0.00028 0.00101 0.03294 0.03394 -1.36896 D16 -1.05228 0.00049 -0.00165 0.04251 0.04085 -1.01143 D17 0.94371 0.00001 -0.00201 0.03121 0.02922 0.97294 D18 2.93536 0.00026 -0.00054 0.03477 0.03423 2.96959 D19 2.97568 -0.00097 0.00496 0.03879 0.04376 3.01944 D20 -1.20465 -0.00093 0.00523 0.03954 0.04479 -1.15986 D21 0.88740 -0.00093 0.00528 0.03963 0.04493 0.93234 D22 1.03088 0.00025 0.00511 0.05222 0.05732 1.08821 D23 3.13375 0.00029 0.00538 0.05298 0.05835 -3.09109 D24 -1.05739 0.00029 0.00543 0.05307 0.05850 -0.99889 D25 -0.98471 0.00102 0.00372 0.05219 0.05590 -0.92880 D26 1.11816 0.00106 0.00399 0.05295 0.05693 1.17509 D27 -3.07298 0.00106 0.00404 0.05304 0.05708 -3.01590 D28 -2.92765 0.00109 0.02572 0.03398 0.05971 -2.86794 D29 -0.91660 -0.00041 0.02746 0.01908 0.04655 -0.87006 D30 1.26652 -0.00042 0.02607 0.01670 0.04278 1.30930 D31 1.06466 0.00081 0.02778 0.03019 0.05796 1.12262 D32 3.07571 -0.00069 0.02953 0.01529 0.04479 3.12051 D33 -1.02435 -0.00070 0.02814 0.01291 0.04103 -0.98332 D34 -0.96756 0.00118 0.02696 0.03347 0.06045 -0.90710 D35 1.04349 -0.00032 0.02871 0.01857 0.04729 1.09078 D36 -3.05656 -0.00033 0.02732 0.01619 0.04352 -3.01304 D37 1.27310 -0.00043 -0.01710 -0.01705 -0.03413 1.23897 D38 -2.94692 0.00024 -0.01781 -0.01126 -0.02907 -2.97599 D39 -0.81484 -0.00122 -0.01730 -0.02566 -0.04290 -0.85774 D40 -0.80468 -0.00149 -0.01722 -0.03198 -0.04922 -0.85390 D41 1.25849 -0.00082 -0.01792 -0.02619 -0.04416 1.21432 D42 -2.89263 -0.00227 -0.01742 -0.04059 -0.05799 -2.95062 D43 -2.83595 0.00041 -0.01774 -0.01200 -0.02976 -2.86571 D44 -0.77279 0.00108 -0.01845 -0.00622 -0.02470 -0.79749 D45 1.35929 -0.00037 -0.01794 -0.02062 -0.03853 1.32076 Item Value Threshold Converged? Maximum Force 0.004193 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.118979 0.001800 NO RMS Displacement 0.044983 0.001200 NO Predicted change in Energy=-3.782770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173367 -0.456702 -0.030505 2 6 0 -0.117268 -0.360134 1.489392 3 6 0 1.284820 -0.104005 2.091366 4 6 0 1.233036 0.011454 3.622882 5 1 0 2.246734 0.067933 4.036520 6 1 0 0.681389 0.901060 3.937056 7 1 0 0.736819 -0.859962 4.065498 8 1 0 1.808075 -1.046999 1.860529 9 6 0 2.125252 1.005735 1.435830 10 1 0 3.157396 0.859626 1.782718 11 1 0 2.139221 0.853792 0.350586 12 6 0 1.726096 2.463696 1.741212 13 1 0 1.966921 2.734381 2.777081 14 1 0 2.280230 3.154432 1.094616 15 1 0 0.656282 2.643410 1.604216 16 35 0 -1.492500 0.983560 2.067552 17 1 0 -0.508679 -1.276376 1.936647 18 1 0 -1.166290 -0.773360 -0.361213 19 1 0 0.049730 0.502969 -0.504888 20 1 0 0.559587 -1.195514 -0.381529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523994 0.000000 3 C 2.598661 1.547199 0.000000 4 C 3.942635 2.552093 1.536735 0.000000 5 H 4.761599 3.501373 2.176802 1.096298 0.000000 6 H 4.279681 2.866972 2.186518 1.092895 1.776035 7 H 4.215246 2.759641 2.183799 1.096133 1.772476 8 H 2.801887 2.077613 1.102869 2.134685 2.484036 9 C 3.093947 2.626283 1.538693 2.562780 2.767277 10 H 4.014285 3.506748 2.128471 2.794416 2.556503 11 H 2.685272 2.803968 2.162797 3.498375 3.770311 12 C 3.908409 3.381631 2.628768 3.130062 3.358450 13 H 4.758821 3.946899 2.998650 2.944198 2.962166 14 H 4.508472 4.272706 3.549896 4.167380 4.264083 15 H 3.601572 3.103682 2.860186 3.366727 3.883134 16 Br 2.866410 2.007747 2.982762 3.285208 4.324012 17 H 2.157310 1.092126 2.148262 2.745081 3.716038 18 H 1.093406 2.167011 3.531447 4.716536 5.629970 19 H 1.093517 2.179447 2.938435 4.322070 5.063642 20 H 1.098309 2.157854 2.798672 4.236226 4.895092 6 7 8 9 10 6 H 0.000000 7 H 1.766570 0.000000 8 H 3.062078 2.458549 0.000000 9 C 2.889953 3.510517 2.120068 0.000000 10 H 3.282301 3.745299 2.337080 1.098636 0.000000 11 H 3.871728 4.324842 2.450018 1.095918 1.757190 12 C 2.890498 4.174648 3.513679 1.542152 2.150206 13 H 2.521746 4.011543 3.894115 2.193681 2.433248 14 H 3.964019 5.227200 4.296694 2.181134 2.551282 15 H 2.911796 4.282291 3.874460 2.206401 3.077226 16 Br 2.868387 3.515712 3.880699 3.672559 4.660260 17 H 3.187339 2.501335 2.329326 3.520858 4.245740 18 H 4.969177 4.819242 3.722615 4.150758 5.094835 19 H 4.504258 4.818517 3.330071 2.885646 3.875298 20 H 4.802149 4.463189 2.570526 3.255703 3.956789 11 12 13 14 15 11 H 0.000000 12 C 2.167096 0.000000 13 H 3.074765 1.097402 0.000000 14 H 2.422067 1.096479 1.762185 0.000000 15 H 2.640725 1.093420 1.761154 1.777088 0.000000 16 Br 4.019230 3.557620 3.941624 4.460132 2.754459 17 H 3.750277 4.361256 4.787598 5.302743 4.102727 18 H 3.752424 4.823341 5.654215 5.424526 4.342695 19 H 2.284926 3.420471 4.407510 3.816254 3.065569 20 H 2.689032 4.388233 5.234642 4.905267 4.323178 16 17 18 19 20 16 Br 0.000000 17 H 2.468269 0.000000 18 H 3.015308 2.442465 0.000000 19 H 3.037579 3.072293 1.768718 0.000000 20 H 3.867483 2.553756 1.776873 1.777644 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.332881 2.163415 0.314188 2 6 0 -0.185807 0.927620 -0.565434 3 6 0 1.260680 0.414063 -0.759762 4 6 0 1.302016 -0.851324 -1.630763 5 1 0 2.338914 -1.125423 -1.857880 6 1 0 0.823011 -1.696073 -1.129393 7 1 0 0.780294 -0.690602 -2.581279 8 1 0 1.712883 1.225175 -1.354682 9 6 0 2.127728 0.297643 0.506038 10 1 0 3.167161 0.203489 0.162940 11 1 0 2.071600 1.236293 1.068909 12 6 0 1.834151 -0.883131 1.453570 13 1 0 2.148533 -1.836969 1.011247 14 1 0 2.391342 -0.767857 2.390861 15 1 0 0.770976 -0.975993 1.691482 16 35 0 -1.443671 -0.472792 0.132900 17 1 0 -0.605492 1.121271 -1.554930 18 1 0 -1.359954 2.537436 0.286508 19 1 0 -0.079873 1.950010 1.356409 20 1 0 0.333756 2.957250 -0.048722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1129968 1.1578928 1.0717671 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.1035914011 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998740 -0.049363 -0.000048 -0.009051 Ang= -5.75 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18882309 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0065 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 6 -0.000488164 0.000189105 0.000532153 2 6 0.004031861 -0.001829522 -0.001125993 3 6 -0.005510132 -0.001573578 0.002347171 4 6 0.001427736 -0.000448891 -0.000748733 5 1 -0.000163741 0.000017238 0.000118035 6 1 -0.000070431 0.000076673 0.000146903 7 1 -0.000047157 -0.000128050 0.000149917 8 1 0.000211611 -0.000470220 -0.000341717 9 6 0.000188622 0.005905948 0.001402488 10 1 0.000621870 -0.000291193 -0.002212439 11 1 0.000716205 -0.000399215 -0.000285864 12 6 0.000465188 -0.000019322 0.001883827 13 1 -0.000552627 -0.000893194 -0.000464693 14 1 -0.000013388 -0.000632939 -0.000164679 15 1 0.001096213 -0.000634798 -0.001814375 16 35 -0.001622830 0.001289316 0.000643138 17 1 -0.000511632 0.000189965 0.000047555 18 1 0.000030166 -0.000049732 -0.000039632 19 1 0.000102098 -0.000294920 -0.000075394 20 1 0.000088534 -0.000002669 0.000002334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005905948 RMS 0.001423674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004275148 RMS 0.000689968 Search for a local minimum. Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -5.14D-04 DEPred=-3.78D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 4.0111D+00 8.2859D-01 Trust test= 1.36D+00 RLast= 2.76D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00237 0.00309 0.01091 0.03545 Eigenvalues --- 0.04465 0.05146 0.05404 0.05415 0.05465 Eigenvalues --- 0.05573 0.05600 0.06303 0.07351 0.07763 Eigenvalues --- 0.08014 0.09143 0.09445 0.10226 0.11702 Eigenvalues --- 0.14124 0.14958 0.15939 0.15986 0.16005 Eigenvalues --- 0.16006 0.16016 0.16180 0.16262 0.16569 Eigenvalues --- 0.17709 0.18580 0.19601 0.20861 0.23781 Eigenvalues --- 0.28098 0.28503 0.30885 0.33731 0.34695 Eigenvalues --- 0.34726 0.34805 0.34812 0.34813 0.34814 Eigenvalues --- 0.34818 0.34823 0.34830 0.34865 0.35048 Eigenvalues --- 0.35283 0.41301 0.60167 2.02996 RFO step: Lambda=-2.69973420D-04 EMin= 2.07453928D-03 Quartic linear search produced a step of 0.74390. Iteration 1 RMS(Cart)= 0.04526351 RMS(Int)= 0.00077877 Iteration 2 RMS(Cart)= 0.00108450 RMS(Int)= 0.00004816 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00004816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87993 -0.00040 -0.00129 -0.00214 -0.00343 2.87650 R2 2.06624 0.00000 -0.00009 0.00010 0.00001 2.06624 R3 2.06645 -0.00021 0.00012 -0.00041 -0.00030 2.06615 R4 2.07550 0.00006 -0.00013 0.00043 0.00031 2.07581 R5 2.92378 -0.00138 -0.00316 -0.00926 -0.01242 2.91137 R6 3.79409 0.00216 0.00328 0.01471 0.01798 3.81208 R7 2.06382 0.00004 0.00075 -0.00039 0.00037 2.06418 R8 2.90401 -0.00041 -0.00194 -0.00115 -0.00310 2.90091 R9 2.08412 0.00057 0.00071 0.00243 0.00314 2.08726 R10 2.90771 0.00428 -0.00353 0.00827 0.00474 2.91245 R11 2.07170 -0.00010 -0.00028 -0.00017 -0.00045 2.07126 R12 2.06527 0.00014 0.00012 0.00069 0.00081 2.06608 R13 2.07139 0.00018 0.00051 0.00058 0.00109 2.07248 R14 2.07612 -0.00008 -0.00013 -0.00000 -0.00013 2.07599 R15 2.07099 0.00035 -0.00016 0.00176 0.00160 2.07259 R16 2.91425 -0.00243 -0.00020 0.00426 0.00405 2.91830 R17 2.07379 -0.00078 -0.00231 -0.00164 -0.00395 2.06984 R18 2.07204 -0.00031 -0.00092 -0.00059 -0.00152 2.07053 R19 2.06626 -0.00095 -0.00346 -0.00017 -0.00363 2.06264 A1 1.93202 0.00005 -0.00128 0.00149 0.00021 1.93223 A2 1.94930 0.00027 0.00287 0.00023 0.00310 1.95240 A3 1.91432 -0.00013 0.00017 -0.00124 -0.00107 1.91325 A4 1.88412 -0.00006 -0.00161 0.00152 -0.00009 1.88402 A5 1.89077 -0.00000 0.00008 -0.00019 -0.00012 1.89065 A6 1.89183 -0.00014 -0.00030 -0.00185 -0.00215 1.88968 A7 2.01737 0.00028 0.00152 0.00243 0.00394 2.02131 A8 1.88009 -0.00004 0.00026 -0.00215 -0.00189 1.87820 A9 1.91992 -0.00028 0.00156 -0.00097 0.00056 1.92048 A10 1.98001 0.00001 -0.00343 -0.00077 -0.00420 1.97582 A11 1.88003 0.00015 -0.00195 0.00680 0.00483 1.88486 A12 1.77017 -0.00019 0.00225 -0.00645 -0.00420 1.76598 A13 1.94943 0.00084 -0.00654 0.01344 0.00683 1.95626 A14 1.77927 -0.00043 -0.00446 -0.00103 -0.00552 1.77376 A15 2.03600 0.00031 0.00966 -0.00558 0.00405 2.04005 A16 1.86379 -0.00012 -0.00306 -0.00140 -0.00448 1.85931 A17 1.97013 -0.00071 0.00144 -0.00070 0.00070 1.97083 A18 1.84248 0.00004 0.00178 -0.00609 -0.00429 1.83819 A19 1.92702 0.00020 0.00189 0.00164 0.00352 1.93054 A20 1.94406 0.00010 0.00137 0.00053 0.00189 1.94596 A21 1.93687 0.00005 -0.00119 0.00024 -0.00094 1.93593 A22 1.89265 -0.00015 -0.00112 -0.00069 -0.00182 1.89084 A23 1.88304 -0.00013 -0.00107 -0.00092 -0.00199 1.88105 A24 1.87815 -0.00009 -0.00001 -0.00093 -0.00093 1.87721 A25 1.85741 -0.00008 0.00269 0.00085 0.00342 1.86084 A26 1.90588 0.00006 0.00420 0.00015 0.00439 1.91027 A27 2.04442 0.00050 0.00535 -0.00212 0.00317 2.04758 A28 1.85694 -0.00076 -0.01136 -0.00605 -0.01738 1.83957 A29 1.88218 0.00037 0.00556 0.00381 0.00928 1.89146 A30 1.90760 -0.00022 -0.00776 0.00279 -0.00497 1.90263 A31 1.94262 -0.00015 0.00044 0.00008 0.00056 1.94317 A32 1.92622 -0.00059 -0.00262 -0.00618 -0.00895 1.91727 A33 1.96472 -0.00123 -0.01296 -0.00400 -0.01710 1.94763 A34 1.86539 0.00076 0.00414 0.00676 0.01092 1.87631 A35 1.86757 0.00108 0.01179 0.00487 0.01670 1.88427 A36 1.89340 0.00029 0.00057 -0.00070 -0.00043 1.89298 D1 3.00543 -0.00005 -0.00818 0.02123 0.01305 3.01848 D2 -1.04313 0.00014 -0.01141 0.02023 0.00881 -1.03432 D3 0.87203 -0.00024 -0.00794 0.01119 0.00325 0.87528 D4 -1.17778 0.00009 -0.00917 0.02433 0.01516 -1.16262 D5 1.05684 0.00028 -0.01240 0.02333 0.01092 1.06777 D6 2.97200 -0.00010 -0.00892 0.01429 0.00536 2.97737 D7 0.91997 -0.00000 -0.00758 0.02132 0.01374 0.93371 D8 -3.12859 0.00019 -0.01081 0.02032 0.00951 -3.11909 D9 -1.21343 -0.00019 -0.00734 0.01128 0.00395 -1.20949 D10 3.11724 0.00024 0.02881 0.01380 0.04260 -3.12334 D11 -1.18158 0.00021 0.02017 0.01710 0.03727 -1.14431 D12 0.81507 0.00013 0.02389 0.00649 0.03036 0.84543 D13 0.93320 0.00005 0.03017 0.01541 0.04558 0.97878 D14 2.91757 0.00002 0.02153 0.01871 0.04025 2.95782 D15 -1.36896 -0.00006 0.02525 0.00810 0.03334 -1.33563 D16 -1.01143 0.00019 0.03039 0.01956 0.04995 -0.96148 D17 0.97294 0.00016 0.02174 0.02286 0.04462 1.01756 D18 2.96959 0.00008 0.02546 0.01225 0.03771 3.00730 D19 3.01944 -0.00025 0.03255 -0.01876 0.01380 3.03323 D20 -1.15986 -0.00023 0.03332 -0.01818 0.01515 -1.14471 D21 0.93234 -0.00024 0.03343 -0.01884 0.01460 0.94693 D22 1.08821 -0.00007 0.04264 -0.02314 0.01950 1.10771 D23 -3.09109 -0.00005 0.04341 -0.02256 0.02085 -3.07024 D24 -0.99889 -0.00007 0.04352 -0.02321 0.02030 -0.97859 D25 -0.92880 0.00033 0.04159 -0.01453 0.02705 -0.90175 D26 1.17509 0.00035 0.04235 -0.01395 0.02840 1.20349 D27 -3.01590 0.00034 0.04246 -0.01461 0.02785 -2.98806 D28 -2.86794 0.00087 0.04442 0.02995 0.07439 -2.79355 D29 -0.87006 -0.00003 0.03463 0.02343 0.05805 -0.81201 D30 1.30930 0.00012 0.03182 0.02572 0.05754 1.36685 D31 1.12262 0.00003 0.04312 0.01609 0.05921 1.18183 D32 3.12051 -0.00086 0.03332 0.00957 0.04286 -3.11982 D33 -0.98332 -0.00071 0.03052 0.01186 0.04236 -0.94096 D34 -0.90710 0.00052 0.04497 0.02184 0.06683 -0.84027 D35 1.09078 -0.00037 0.03518 0.01532 0.05049 1.14127 D36 -3.01304 -0.00023 0.03238 0.01761 0.04999 -2.96306 D37 1.23897 -0.00041 -0.02539 -0.02400 -0.04935 1.18962 D38 -2.97599 0.00006 -0.02163 -0.01950 -0.04118 -3.01716 D39 -0.85774 -0.00084 -0.03191 -0.02755 -0.05933 -0.91708 D40 -0.85390 -0.00093 -0.03661 -0.02666 -0.06331 -0.91721 D41 1.21432 -0.00047 -0.03285 -0.02216 -0.05513 1.15919 D42 -2.95062 -0.00136 -0.04314 -0.03021 -0.07329 -3.02391 D43 -2.86571 -0.00012 -0.02214 -0.02303 -0.04518 -2.91089 D44 -0.79749 0.00034 -0.01838 -0.01854 -0.03700 -0.83449 D45 1.32076 -0.00055 -0.02866 -0.02658 -0.05516 1.26560 Item Value Threshold Converged? Maximum Force 0.004275 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.133287 0.001800 NO RMS Displacement 0.045102 0.001200 NO Predicted change in Energy=-2.750246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174205 -0.503873 -0.031982 2 6 0 -0.120809 -0.359967 1.482439 3 6 0 1.272276 -0.088662 2.081810 4 6 0 1.231556 0.015651 3.612817 5 1 0 2.245396 0.098360 4.021029 6 1 0 0.656965 0.886411 3.939896 7 1 0 0.764623 -0.873414 4.053625 8 1 0 1.803346 -1.027696 1.844803 9 6 0 2.107646 1.028262 1.426109 10 1 0 3.152878 0.847981 1.712185 11 1 0 2.080042 0.912775 0.335790 12 6 0 1.748819 2.486336 1.786826 13 1 0 1.987718 2.708530 2.832420 14 1 0 2.326752 3.177028 1.162772 15 1 0 0.687120 2.688284 1.633905 16 35 0 -1.496500 1.016484 2.013675 17 1 0 -0.523932 -1.256890 1.958025 18 1 0 -1.170774 -0.816178 -0.355800 19 1 0 0.066037 0.434617 -0.538891 20 1 0 0.548531 -1.265043 -0.355887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522180 0.000000 3 C 2.594769 1.540629 0.000000 4 C 3.940892 2.551174 1.535097 0.000000 5 H 4.758577 3.500490 2.177731 1.096061 0.000000 6 H 4.289470 2.863125 2.186746 1.093325 1.775027 7 H 4.208342 2.767420 2.182110 1.096710 1.771467 8 H 2.776224 2.068705 1.104533 2.131053 2.489853 9 C 3.111320 2.626093 1.541202 2.564099 2.759946 10 H 3.992382 3.496992 2.133210 2.827835 2.591566 11 H 2.687709 2.788982 2.168858 3.501951 3.777777 12 C 3.993424 3.419006 2.635284 3.115460 3.307670 13 H 4.816456 3.960304 2.983212 2.903860 2.879615 14 H 4.607739 4.313128 3.552643 4.146863 4.201719 15 H 3.702287 3.157139 2.873056 3.369788 3.851531 16 Br 2.871352 2.017264 2.981964 3.316808 4.344446 17 H 2.156264 1.092319 2.146263 2.727533 3.709699 18 H 1.093409 2.165567 3.526998 4.713072 5.627009 19 H 1.093361 2.179920 2.932048 4.332510 5.065130 20 H 1.098472 2.155602 2.801793 4.225791 4.888314 6 7 8 9 10 6 H 0.000000 7 H 1.766779 0.000000 8 H 3.060622 2.445740 0.000000 9 C 2.905808 3.510544 2.120109 0.000000 10 H 3.345706 3.761556 2.314517 1.098568 0.000000 11 H 3.874973 4.329329 2.473683 1.096765 1.746322 12 C 2.896137 4.170724 3.514933 1.544297 2.158972 13 H 2.513469 3.977138 3.868949 2.194401 2.464583 14 H 3.968315 5.215683 4.291715 2.175902 2.531561 15 H 2.926645 4.306593 3.885736 2.194709 3.077792 16 Br 2.892172 3.584102 3.885379 3.651745 4.662189 17 H 3.148979 2.489772 2.341276 3.525629 4.243802 18 H 4.969149 4.815814 3.705777 4.162355 5.073456 19 H 4.540137 4.825989 3.292202 2.895135 3.842760 20 H 4.805649 4.432140 2.544392 3.296300 3.940103 11 12 13 14 15 11 H 0.000000 12 C 2.165943 0.000000 13 H 3.076755 1.095312 0.000000 14 H 2.423140 1.095676 1.766962 0.000000 15 H 2.603414 1.091500 1.768729 1.774606 0.000000 16 Br 3.951924 3.569876 3.958931 4.473168 2.776209 17 H 3.757629 4.382516 4.774674 5.330896 4.139577 18 H 3.746383 4.901171 5.706522 5.521272 4.437562 19 H 2.247202 3.528493 4.497697 3.940470 3.191520 20 H 2.750787 4.483832 5.293944 5.019998 4.428009 16 17 18 19 20 16 Br 0.000000 17 H 2.473301 0.000000 18 H 3.013164 2.442625 0.000000 19 H 3.048882 3.073085 1.768535 0.000000 20 H 3.873285 2.550379 1.776933 1.776270 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.390399 2.144285 0.454649 2 6 0 -0.199085 0.972677 -0.498119 3 6 0 1.254135 0.502703 -0.700143 4 6 0 1.350840 -0.662967 -1.694318 5 1 0 2.399005 -0.905324 -1.903987 6 1 0 0.860865 -1.560737 -1.307935 7 1 0 0.869546 -0.406983 -2.645950 8 1 0 1.704331 1.379347 -1.198952 9 6 0 2.097457 0.279483 0.570402 10 1 0 3.150253 0.310092 0.258096 11 1 0 1.969769 1.132377 1.248016 12 6 0 1.860997 -1.028069 1.357326 13 1 0 2.201542 -1.901354 0.790658 14 1 0 2.424835 -1.004262 2.296488 15 1 0 0.804532 -1.170159 1.591983 16 35 0 -1.437211 -0.505203 0.095402 17 1 0 -0.614434 1.216027 -1.478643 18 1 0 -1.428282 2.488031 0.441272 19 1 0 -0.137149 1.877369 1.484240 20 1 0 0.253902 2.979022 0.146865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0955566 1.1584018 1.0632413 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.0624521435 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998962 -0.044533 0.003343 -0.009025 Ang= -5.22 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18911017 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0065 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 6 -0.000375140 0.000032353 -0.000321551 2 6 0.000406641 -0.000143800 -0.000020894 3 6 -0.001343765 -0.002522146 0.001271814 4 6 0.000224429 -0.000258199 0.000356344 5 1 0.000023690 0.000002741 -0.000138119 6 1 -0.000089440 0.000088803 -0.000108390 7 1 -0.000004968 0.000108252 -0.000030078 8 1 -0.000025758 0.000132051 -0.000211119 9 6 0.000868787 0.005800268 0.000031029 10 1 0.000232000 0.000401147 -0.000308637 11 1 -0.000328302 -0.000524451 0.000030038 12 6 0.001292392 -0.004116787 -0.000865780 13 1 -0.000705903 0.000033833 0.000275530 14 1 0.000276297 0.000226696 0.000239009 15 1 -0.000179046 0.000568208 -0.000497656 16 35 -0.000058784 0.000172225 0.000198589 17 1 -0.000272516 0.000226419 -0.000027118 18 1 0.000098608 -0.000075270 0.000007988 19 1 -0.000085619 -0.000125215 0.000085114 20 1 0.000046396 -0.000027129 0.000033887 ------------------------------------------------------------------- Cartesian Forces: Max 0.005800268 RMS 0.001053996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003463191 RMS 0.000496680 Search for a local minimum. Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -2.87D-04 DEPred=-2.75D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 4.0111D+00 8.3461D-01 Trust test= 1.04D+00 RLast= 2.78D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00244 0.00312 0.00991 0.03485 Eigenvalues --- 0.04533 0.04947 0.05386 0.05395 0.05465 Eigenvalues --- 0.05527 0.05613 0.06032 0.07347 0.07803 Eigenvalues --- 0.08114 0.09226 0.09460 0.10292 0.11729 Eigenvalues --- 0.14204 0.15090 0.15958 0.15985 0.16005 Eigenvalues --- 0.16011 0.16032 0.16187 0.16324 0.16559 Eigenvalues --- 0.18146 0.18573 0.19792 0.20902 0.23800 Eigenvalues --- 0.28230 0.28507 0.30967 0.33772 0.34715 Eigenvalues --- 0.34725 0.34805 0.34813 0.34814 0.34817 Eigenvalues --- 0.34819 0.34827 0.34832 0.34886 0.35098 Eigenvalues --- 0.35284 0.41502 0.61000 1.99879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-7.80700310D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26640 -0.26640 Iteration 1 RMS(Cart)= 0.01349113 RMS(Int)= 0.00007104 Iteration 2 RMS(Cart)= 0.00009042 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87650 0.00023 -0.00091 0.00092 0.00001 2.87651 R2 2.06624 -0.00007 0.00000 -0.00026 -0.00026 2.06598 R3 2.06615 -0.00016 -0.00008 -0.00040 -0.00047 2.06568 R4 2.07581 0.00004 0.00008 0.00005 0.00013 2.07594 R5 2.91137 0.00022 -0.00331 0.00070 -0.00261 2.90876 R6 3.81208 0.00021 0.00479 -0.00091 0.00388 3.81596 R7 2.06418 -0.00010 0.00010 -0.00027 -0.00018 2.06401 R8 2.90091 0.00007 -0.00082 0.00014 -0.00068 2.90023 R9 2.08726 -0.00008 0.00084 -0.00057 0.00027 2.08754 R10 2.91245 0.00299 0.00126 0.00120 0.00246 2.91491 R11 2.07126 -0.00003 -0.00012 -0.00012 -0.00024 2.07101 R12 2.06608 0.00009 0.00022 0.00025 0.00047 2.06655 R13 2.07248 -0.00010 0.00029 -0.00036 -0.00007 2.07241 R14 2.07599 0.00008 -0.00003 0.00018 0.00015 2.07614 R15 2.07259 0.00003 0.00043 -0.00016 0.00026 2.07285 R16 2.91830 -0.00346 0.00108 -0.00246 -0.00138 2.91692 R17 2.06984 0.00012 -0.00105 0.00047 -0.00058 2.06926 R18 2.07053 0.00015 -0.00040 0.00050 0.00010 2.07063 R19 2.06264 0.00035 -0.00097 0.00110 0.00013 2.06276 A1 1.93223 0.00005 0.00006 0.00021 0.00027 1.93250 A2 1.95240 0.00001 0.00083 0.00004 0.00087 1.95326 A3 1.91325 -0.00008 -0.00029 -0.00062 -0.00090 1.91234 A4 1.88402 0.00000 -0.00002 0.00016 0.00013 1.88416 A5 1.89065 -0.00001 -0.00003 -0.00029 -0.00032 1.89033 A6 1.88968 0.00004 -0.00057 0.00050 -0.00007 1.88961 A7 2.02131 0.00061 0.00105 0.00333 0.00437 2.02568 A8 1.87820 0.00006 -0.00050 0.00089 0.00040 1.87860 A9 1.92048 -0.00031 0.00015 -0.00001 0.00012 1.92060 A10 1.97582 -0.00046 -0.00112 -0.00317 -0.00429 1.97153 A11 1.88486 -0.00000 0.00129 0.00060 0.00187 1.88672 A12 1.76598 0.00000 -0.00112 -0.00238 -0.00350 1.76247 A13 1.95626 -0.00010 0.00182 -0.00225 -0.00044 1.95582 A14 1.77376 0.00005 -0.00147 0.00229 0.00083 1.77458 A15 2.04005 0.00027 0.00108 0.00099 0.00206 2.04211 A16 1.85931 0.00008 -0.00119 0.00164 0.00045 1.85976 A17 1.97083 -0.00026 0.00019 -0.00219 -0.00202 1.96881 A18 1.83819 -0.00002 -0.00114 0.00047 -0.00067 1.83752 A19 1.93054 -0.00016 0.00094 -0.00117 -0.00023 1.93031 A20 1.94596 -0.00019 0.00050 -0.00159 -0.00109 1.94487 A21 1.93593 0.00009 -0.00025 0.00073 0.00048 1.93641 A22 1.89084 0.00015 -0.00048 0.00077 0.00028 1.89112 A23 1.88105 0.00008 -0.00053 0.00111 0.00058 1.88163 A24 1.87721 0.00004 -0.00025 0.00028 0.00004 1.87725 A25 1.86084 0.00011 0.00091 0.00078 0.00168 1.86251 A26 1.91027 -0.00020 0.00117 -0.00156 -0.00038 1.90989 A27 2.04758 0.00004 0.00084 0.00012 0.00095 2.04853 A28 1.83957 -0.00001 -0.00463 0.00040 -0.00422 1.83534 A29 1.89146 -0.00009 0.00247 -0.00061 0.00184 1.89330 A30 1.90263 0.00016 -0.00132 0.00091 -0.00041 1.90222 A31 1.94317 0.00024 0.00015 0.00158 0.00173 1.94491 A32 1.91727 0.00011 -0.00238 0.00103 -0.00138 1.91589 A33 1.94763 0.00038 -0.00455 0.00269 -0.00190 1.94573 A34 1.87631 -0.00010 0.00291 -0.00084 0.00207 1.87838 A35 1.88427 -0.00035 0.00445 -0.00262 0.00184 1.88611 A36 1.89298 -0.00033 -0.00011 -0.00211 -0.00228 1.89070 D1 3.01848 0.00004 0.00348 -0.01659 -0.01312 3.00537 D2 -1.03432 -0.00005 0.00235 -0.01754 -0.01519 -1.04951 D3 0.87528 -0.00017 0.00087 -0.01987 -0.01900 0.85628 D4 -1.16262 0.00008 0.00404 -0.01621 -0.01217 -1.17479 D5 1.06777 -0.00002 0.00291 -0.01716 -0.01425 1.05352 D6 2.97737 -0.00013 0.00143 -0.01949 -0.01806 2.95931 D7 0.93371 0.00008 0.00366 -0.01597 -0.01231 0.92140 D8 -3.11909 -0.00002 0.00253 -0.01692 -0.01438 -3.13347 D9 -1.20949 -0.00013 0.00105 -0.01924 -0.01819 -1.22768 D10 -3.12334 0.00001 0.01135 0.00073 0.01208 -3.11127 D11 -1.14431 0.00009 0.00993 0.00293 0.01285 -1.13145 D12 0.84543 0.00022 0.00809 0.00543 0.01351 0.85894 D13 0.97878 -0.00019 0.01214 -0.00057 0.01158 0.99036 D14 2.95782 -0.00011 0.01072 0.00163 0.01236 2.97018 D15 -1.33563 0.00002 0.00888 0.00413 0.01301 -1.32261 D16 -0.96148 0.00004 0.01331 0.00358 0.01690 -0.94458 D17 1.01756 0.00012 0.01189 0.00578 0.01768 1.03523 D18 3.00730 0.00025 0.01005 0.00828 0.01833 3.02563 D19 3.03323 0.00003 0.00368 0.00346 0.00713 3.04037 D20 -1.14471 -0.00001 0.00404 0.00257 0.00660 -1.13811 D21 0.94693 -0.00002 0.00389 0.00236 0.00624 0.95318 D22 1.10771 -0.00003 0.00519 0.00093 0.00613 1.11383 D23 -3.07024 -0.00007 0.00555 0.00004 0.00560 -3.06464 D24 -0.97859 -0.00008 0.00541 -0.00017 0.00523 -0.97336 D25 -0.90175 0.00008 0.00721 0.00052 0.00773 -0.89403 D26 1.20349 0.00004 0.00757 -0.00037 0.00720 1.21068 D27 -2.98806 0.00002 0.00742 -0.00058 0.00684 -2.98122 D28 -2.79355 -0.00029 0.01982 -0.00701 0.01281 -2.78074 D29 -0.81201 -0.00035 0.01546 -0.00688 0.00858 -0.80343 D30 1.36685 -0.00028 0.01533 -0.00690 0.00843 1.37527 D31 1.18183 -0.00015 0.01577 -0.00226 0.01352 1.19535 D32 -3.11982 -0.00021 0.01142 -0.00213 0.00928 -3.11053 D33 -0.94096 -0.00013 0.01129 -0.00215 0.00913 -0.93182 D34 -0.84027 -0.00011 0.01780 -0.00339 0.01442 -0.82585 D35 1.14127 -0.00016 0.01345 -0.00327 0.01018 1.15145 D36 -2.96306 -0.00009 0.01332 -0.00328 0.01003 -2.95303 D37 1.18962 -0.00033 -0.01315 -0.00486 -0.01801 1.17161 D38 -3.01716 -0.00023 -0.01097 -0.00425 -0.01523 -3.03240 D39 -0.91708 -0.00032 -0.01581 -0.00446 -0.02024 -0.93732 D40 -0.91721 -0.00042 -0.01687 -0.00549 -0.02236 -0.93958 D41 1.15919 -0.00032 -0.01469 -0.00488 -0.01959 1.13960 D42 -3.02391 -0.00041 -0.01952 -0.00509 -0.02460 -3.04851 D43 -2.91089 -0.00044 -0.01204 -0.00611 -0.01815 -2.92904 D44 -0.83449 -0.00034 -0.00986 -0.00550 -0.01538 -0.84987 D45 1.26560 -0.00043 -0.01469 -0.00571 -0.02039 1.24521 Item Value Threshold Converged? Maximum Force 0.003463 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.050079 0.001800 NO RMS Displacement 0.013479 0.001200 NO Predicted change in Energy=-3.938851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178870 -0.517827 -0.033198 2 6 0 -0.120499 -0.358722 1.479522 3 6 0 1.271364 -0.086298 2.077678 4 6 0 1.230992 0.015650 3.608492 5 1 0 2.244381 0.106662 4.015715 6 1 0 0.649186 0.881720 3.936093 7 1 0 0.771464 -0.877399 4.048935 8 1 0 1.804813 -1.023621 1.838579 9 6 0 2.106725 1.034590 1.425680 10 1 0 3.154211 0.848050 1.699545 11 1 0 2.072161 0.927760 0.334537 12 6 0 1.755220 2.490451 1.799192 13 1 0 1.983360 2.700367 2.849395 14 1 0 2.344040 3.182671 1.187029 15 1 0 0.696997 2.701158 1.634007 16 35 0 -1.488226 1.032096 2.001626 17 1 0 -0.530796 -1.246711 1.965413 18 1 0 -1.173546 -0.842679 -0.349947 19 1 0 0.051029 0.417057 -0.550912 20 1 0 0.549475 -1.275978 -0.351813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522184 0.000000 3 C 2.597151 1.539250 0.000000 4 C 3.941347 2.549352 1.534736 0.000000 5 H 4.759814 3.498788 2.177150 1.095933 0.000000 6 H 4.289485 2.857596 2.185834 1.093571 1.775303 7 H 4.206689 2.768846 2.182107 1.096674 1.771712 8 H 2.773874 2.068294 1.104677 2.131185 2.492124 9 C 3.124463 2.627688 1.542504 2.563165 2.754684 10 H 3.997180 3.496919 2.135674 2.834739 2.596555 11 H 2.700388 2.788152 2.169823 3.501185 3.775571 12 C 4.018469 3.426121 2.636533 3.110149 3.291612 13 H 4.831289 3.957373 2.977916 2.889635 2.855826 14 H 4.641951 4.324462 3.553878 4.139128 4.180100 15 H 3.729421 3.170967 2.880391 3.375751 3.846862 16 Br 2.873531 2.019318 2.978578 3.318031 4.341122 17 H 2.156286 1.092226 2.146379 2.719773 3.706341 18 H 1.093270 2.165659 3.527473 4.710390 5.625165 19 H 1.093110 2.180348 2.941440 4.342129 5.075551 20 H 1.098542 2.154997 2.799802 4.220994 4.884640 6 7 8 9 10 6 H 0.000000 7 H 1.766971 0.000000 8 H 3.060288 2.444353 0.000000 9 C 2.906882 3.509999 2.120818 0.000000 10 H 3.358338 3.764877 2.311571 1.098647 0.000000 11 H 3.872749 4.329800 2.478206 1.096905 1.743683 12 C 2.894422 4.167918 3.514643 1.543567 2.159765 13 H 2.503680 3.963332 3.862863 2.194766 2.474697 14 H 3.965383 5.210343 4.290475 2.174288 2.523788 15 H 2.934663 4.317812 3.891412 2.192757 3.078345 16 Br 2.886747 3.597756 3.885443 3.640796 4.655894 17 H 3.131479 2.484620 2.349665 3.528763 4.247116 18 H 4.966492 4.809827 3.700407 4.175783 5.078234 19 H 4.550485 4.832518 3.295600 2.917901 3.857467 20 H 4.801223 4.424334 2.537199 3.305032 3.937539 11 12 13 14 15 11 H 0.000000 12 C 2.165103 0.000000 13 H 3.078072 1.095006 0.000000 14 H 2.425960 1.095728 1.768097 0.000000 15 H 2.593191 1.091568 1.769717 1.773244 0.000000 16 Br 3.932738 3.561983 3.943824 4.469318 2.774187 17 H 3.763439 4.384049 4.762545 5.337602 4.147648 18 H 3.759998 4.930134 5.723200 5.562296 4.471441 19 H 2.264909 3.567382 4.528741 3.990859 3.226184 20 H 2.765160 4.501848 5.302365 5.046588 4.447792 16 17 18 19 20 16 Br 0.000000 17 H 2.472033 0.000000 18 H 3.023855 2.436649 0.000000 19 H 3.043522 3.072220 1.768306 0.000000 20 H 3.875320 2.556830 1.776669 1.776079 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.413610 2.139859 0.494332 2 6 0 -0.204130 0.987015 -0.477322 3 6 0 1.251604 0.530227 -0.680973 4 6 0 1.361199 -0.605016 -1.707924 5 1 0 2.411950 -0.841355 -1.910745 6 1 0 0.866100 -1.513472 -1.353691 7 1 0 0.891858 -0.321285 -2.657613 8 1 0 1.702639 1.423171 -1.149512 9 6 0 2.088365 0.270769 0.588606 10 1 0 3.143717 0.328614 0.288751 11 1 0 1.945237 1.097479 1.295192 12 6 0 1.862088 -1.065795 1.326844 13 1 0 2.199977 -1.916826 0.726331 14 1 0 2.431670 -1.073297 2.262868 15 1 0 0.807719 -1.217188 1.565393 16 35 0 -1.430282 -0.516219 0.083466 17 1 0 -0.619980 1.241069 -1.454810 18 1 0 -1.451417 2.482780 0.469800 19 1 0 -0.177182 1.854687 1.522762 20 1 0 0.234479 2.980924 0.212578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0883012 1.1630438 1.0632918 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.1030059643 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.012919 0.001301 -0.002965 Ang= -1.53 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18916573 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0065 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 6 0.000074113 -0.000040984 -0.000142454 2 6 -0.000610155 0.000442563 0.000303644 3 6 -0.000340883 -0.002371662 0.001039774 4 6 0.000026121 -0.000133206 0.000517843 5 1 0.000050179 -0.000026199 -0.000057114 6 1 0.000043986 -0.000041929 -0.000081049 7 1 0.000006731 0.000070013 -0.000016288 8 1 -0.000093483 0.000151260 -0.000180075 9 6 0.000745013 0.005076958 -0.000507718 10 1 0.000068923 0.000414555 0.000187434 11 1 -0.000609667 -0.000450431 -0.000072965 12 6 0.001033221 -0.003989107 -0.001518021 13 1 -0.000616701 0.000112478 0.000352297 14 1 0.000413726 0.000259369 0.000406574 15 1 -0.000138067 0.000570868 -0.000168430 16 35 -0.000136566 -0.000078418 -0.000082945 17 1 0.000038203 0.000012691 -0.000076996 18 1 -0.000028154 0.000010864 0.000034069 19 1 0.000091474 0.000053339 0.000060221 20 1 -0.000018012 -0.000043021 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.005076958 RMS 0.000965227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003258521 RMS 0.000451742 Search for a local minimum. Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -5.56D-05 DEPred=-3.94D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 4.0111D+00 2.8551D-01 Trust test= 1.41D+00 RLast= 9.52D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00264 0.00297 0.00872 0.03275 Eigenvalues --- 0.03871 0.04566 0.05383 0.05392 0.05396 Eigenvalues --- 0.05465 0.05623 0.05666 0.07554 0.07823 Eigenvalues --- 0.08396 0.09427 0.09470 0.10367 0.11740 Eigenvalues --- 0.14170 0.15449 0.15977 0.15993 0.16004 Eigenvalues --- 0.16009 0.16042 0.16263 0.16341 0.16760 Eigenvalues --- 0.17714 0.19078 0.20023 0.22035 0.26076 Eigenvalues --- 0.28373 0.29435 0.30977 0.33891 0.34722 Eigenvalues --- 0.34773 0.34804 0.34811 0.34813 0.34816 Eigenvalues --- 0.34818 0.34827 0.34873 0.34998 0.35067 Eigenvalues --- 0.35546 0.41249 0.60360 1.78927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-8.75232062D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28745 -0.01062 -0.27683 Iteration 1 RMS(Cart)= 0.01428806 RMS(Int)= 0.00008727 Iteration 2 RMS(Cart)= 0.00011035 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87651 0.00004 -0.00095 0.00060 -0.00035 2.87616 R2 2.06598 0.00001 -0.00007 -0.00012 -0.00019 2.06579 R3 2.06568 0.00004 -0.00022 -0.00003 -0.00025 2.06543 R4 2.07594 0.00002 0.00012 0.00002 0.00014 2.07609 R5 2.90876 0.00043 -0.00419 0.00165 -0.00254 2.90622 R6 3.81596 0.00002 0.00609 -0.00179 0.00430 3.82026 R7 2.06401 -0.00006 0.00005 -0.00023 -0.00017 2.06383 R8 2.90023 0.00035 -0.00105 0.00097 -0.00008 2.90015 R9 2.08754 -0.00013 0.00095 -0.00082 0.00013 2.08766 R10 2.91491 0.00249 0.00202 0.00116 0.00318 2.91809 R11 2.07101 0.00002 -0.00019 -0.00002 -0.00022 2.07080 R12 2.06655 -0.00008 0.00036 -0.00017 0.00018 2.06673 R13 2.07241 -0.00007 0.00028 -0.00038 -0.00010 2.07232 R14 2.07614 0.00004 0.00001 0.00010 0.00011 2.07625 R15 2.07285 0.00014 0.00052 -0.00001 0.00051 2.07336 R16 2.91692 -0.00326 0.00073 -0.00331 -0.00258 2.91434 R17 2.06926 0.00023 -0.00126 0.00084 -0.00042 2.06884 R18 2.07063 0.00016 -0.00039 0.00062 0.00023 2.07085 R19 2.06276 0.00027 -0.00097 0.00115 0.00018 2.06295 A1 1.93250 -0.00003 0.00014 -0.00027 -0.00014 1.93237 A2 1.95326 -0.00012 0.00111 -0.00066 0.00045 1.95372 A3 1.91234 0.00002 -0.00056 -0.00005 -0.00061 1.91174 A4 1.88416 0.00009 0.00001 0.00052 0.00053 1.88469 A5 1.89033 0.00001 -0.00013 0.00003 -0.00010 1.89023 A6 1.88961 0.00004 -0.00062 0.00047 -0.00015 1.88946 A7 2.02568 -0.00039 0.00235 -0.00048 0.00185 2.02754 A8 1.87860 -0.00005 -0.00041 0.00004 -0.00036 1.87824 A9 1.92060 0.00010 0.00019 0.00023 0.00039 1.92099 A10 1.97153 0.00036 -0.00239 -0.00014 -0.00253 1.96900 A11 1.88672 0.00011 0.00187 0.00063 0.00249 1.88921 A12 1.76247 -0.00009 -0.00217 -0.00023 -0.00239 1.76008 A13 1.95582 0.00009 0.00176 -0.00105 0.00071 1.95652 A14 1.77458 0.00011 -0.00129 0.00249 0.00121 1.77579 A15 2.04211 -0.00027 0.00171 -0.00197 -0.00026 2.04185 A16 1.85976 -0.00006 -0.00111 0.00135 0.00023 1.85999 A17 1.96881 0.00014 -0.00039 -0.00050 -0.00091 1.96790 A18 1.83752 -0.00000 -0.00138 0.00057 -0.00081 1.83671 A19 1.93031 -0.00009 0.00091 -0.00131 -0.00040 1.92991 A20 1.94487 -0.00007 0.00021 -0.00109 -0.00088 1.94399 A21 1.93641 0.00005 -0.00012 0.00069 0.00057 1.93697 A22 1.89112 0.00007 -0.00042 0.00068 0.00026 1.89138 A23 1.88163 0.00003 -0.00038 0.00083 0.00045 1.88208 A24 1.87725 0.00002 -0.00025 0.00030 0.00005 1.87730 A25 1.86251 -0.00010 0.00143 -0.00020 0.00120 1.86371 A26 1.90989 -0.00032 0.00110 -0.00229 -0.00118 1.90871 A27 2.04853 0.00037 0.00115 0.00048 0.00161 2.05014 A28 1.83534 0.00025 -0.00602 0.00297 -0.00304 1.83230 A29 1.89330 -0.00025 0.00310 -0.00191 0.00117 1.89447 A30 1.90222 0.00004 -0.00149 0.00124 -0.00025 1.90198 A31 1.94491 0.00018 0.00065 0.00104 0.00170 1.94661 A32 1.91589 0.00017 -0.00287 0.00198 -0.00094 1.91495 A33 1.94573 0.00056 -0.00528 0.00436 -0.00095 1.94478 A34 1.87838 -0.00022 0.00362 -0.00204 0.00159 1.87996 A35 1.88611 -0.00048 0.00515 -0.00424 0.00092 1.88703 A36 1.89070 -0.00026 -0.00077 -0.00146 -0.00232 1.88837 D1 3.00537 -0.00004 -0.00016 0.00234 0.00218 3.00755 D2 -1.04951 0.00010 -0.00193 0.00180 -0.00012 -1.04963 D3 0.85628 0.00003 -0.00456 0.00166 -0.00290 0.85338 D4 -1.17479 -0.00003 0.00070 0.00237 0.00307 -1.17172 D5 1.05352 0.00011 -0.00107 0.00184 0.00077 1.05428 D6 2.95931 0.00003 -0.00371 0.00170 -0.00201 2.95730 D7 0.92140 -0.00005 0.00027 0.00250 0.00277 0.92417 D8 -3.13347 0.00010 -0.00150 0.00197 0.00047 -3.13300 D9 -1.22768 0.00002 -0.00414 0.00183 -0.00231 -1.22999 D10 -3.11127 -0.00001 0.01526 -0.00182 0.01344 -3.09783 D11 -1.13145 0.00002 0.01401 0.00063 0.01464 -1.11681 D12 0.85894 -0.00004 0.01229 0.00206 0.01433 0.87327 D13 0.99036 0.00007 0.01595 -0.00133 0.01462 1.00498 D14 2.97018 0.00010 0.01469 0.00112 0.01581 2.98599 D15 -1.32261 0.00004 0.01297 0.00254 0.01550 -1.30711 D16 -0.94458 -0.00007 0.01869 -0.00135 0.01735 -0.92723 D17 1.03523 -0.00005 0.01743 0.00111 0.01855 1.05378 D18 3.02563 -0.00010 0.01571 0.00253 0.01824 3.04386 D19 3.04037 0.00010 0.00587 0.00157 0.00744 3.04781 D20 -1.13811 0.00008 0.00609 0.00082 0.00691 -1.13119 D21 0.95318 0.00009 0.00584 0.00094 0.00678 0.95995 D22 1.11383 -0.00004 0.00716 -0.00159 0.00557 1.11940 D23 -3.06464 -0.00006 0.00738 -0.00235 0.00504 -3.05961 D24 -0.97336 -0.00005 0.00712 -0.00223 0.00490 -0.96846 D25 -0.89403 -0.00007 0.00971 -0.00284 0.00687 -0.88715 D26 1.21068 -0.00009 0.00993 -0.00359 0.00634 1.21703 D27 -2.98122 -0.00008 0.00967 -0.00347 0.00620 -2.97502 D28 -2.78074 -0.00026 0.02428 -0.00981 0.01447 -2.76627 D29 -0.80343 -0.00017 0.01853 -0.00755 0.01098 -0.79245 D30 1.37527 -0.00010 0.01835 -0.00747 0.01088 1.38615 D31 1.19535 -0.00027 0.02028 -0.00566 0.01463 1.20997 D32 -3.11053 -0.00018 0.01453 -0.00339 0.01114 -3.09939 D33 -0.93182 -0.00011 0.01435 -0.00331 0.01104 -0.92078 D34 -0.82585 -0.00026 0.02264 -0.00736 0.01529 -0.81057 D35 1.15145 -0.00018 0.01690 -0.00510 0.01180 1.16325 D36 -2.95303 -0.00011 0.01672 -0.00502 0.01170 -2.94133 D37 1.17161 -0.00033 -0.01884 -0.00558 -0.02442 1.14720 D38 -3.03240 -0.00038 -0.01578 -0.00618 -0.02198 -3.05438 D39 -0.93732 -0.00023 -0.02224 -0.00390 -0.02611 -0.96343 D40 -0.93958 -0.00025 -0.02396 -0.00412 -0.02808 -0.96766 D41 1.13960 -0.00030 -0.02089 -0.00472 -0.02564 1.11395 D42 -3.04851 -0.00016 -0.02736 -0.00243 -0.02978 -3.07828 D43 -2.92904 -0.00044 -0.01772 -0.00726 -0.02499 -2.95403 D44 -0.84987 -0.00049 -0.01466 -0.00786 -0.02255 -0.87242 D45 1.24521 -0.00034 -0.02113 -0.00558 -0.02668 1.21853 Item Value Threshold Converged? Maximum Force 0.003259 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.050701 0.001800 NO RMS Displacement 0.014278 0.001200 NO Predicted change in Energy=-3.952923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180577 -0.532194 -0.033187 2 6 0 -0.120750 -0.357776 1.477601 3 6 0 1.270037 -0.084060 2.074214 4 6 0 1.232302 0.014684 3.605262 5 1 0 2.245801 0.114447 4.009843 6 1 0 0.643364 0.875253 3.934934 7 1 0 0.781708 -0.882884 4.045623 8 1 0 1.806617 -1.018854 1.831925 9 6 0 2.102494 1.042024 1.423472 10 1 0 3.152923 0.849957 1.682047 11 1 0 2.056600 0.943803 0.331667 12 6 0 1.759671 2.494812 1.811113 13 1 0 1.974798 2.690501 2.866565 14 1 0 2.361829 3.188769 1.213858 15 1 0 0.705918 2.717161 1.632526 16 35 0 -1.482091 1.047775 1.985562 17 1 0 -0.538366 -1.236885 1.973102 18 1 0 -1.177114 -0.854750 -0.346059 19 1 0 0.055089 0.395418 -0.561011 20 1 0 0.543233 -1.298204 -0.343490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521999 0.000000 3 C 2.597353 1.537906 0.000000 4 C 3.941271 2.548807 1.534693 0.000000 5 H 4.759364 3.497972 2.176736 1.095818 0.000000 6 H 4.290195 2.853545 2.185241 1.093668 1.775454 7 H 4.205434 2.772167 2.182439 1.096622 1.771868 8 H 2.768469 2.068167 1.104745 2.131376 2.494109 9 C 3.132480 2.627772 1.544188 2.563761 2.751409 10 H 3.995572 3.495334 2.138094 2.843453 2.604319 11 H 2.704930 2.783546 2.170635 3.501308 3.775263 12 C 4.040888 3.432852 2.638095 3.106143 3.276717 13 H 4.841484 3.951270 2.970303 2.873495 2.831357 14 H 4.675951 4.337135 3.555789 4.131520 4.157216 15 H 3.757497 3.187886 2.891394 3.387056 3.846686 16 Br 2.874994 2.021595 2.977099 3.325453 4.343500 17 H 2.156339 1.092134 2.146986 2.713970 3.704861 18 H 1.093169 2.165323 3.527071 4.708943 5.624017 19 H 1.092978 2.180403 2.941158 4.346104 5.076502 20 H 1.098617 2.154449 2.801371 4.217953 4.883218 6 7 8 9 10 6 H 0.000000 7 H 1.767042 0.000000 8 H 3.059974 2.443233 0.000000 9 C 2.909349 3.510758 2.121695 0.000000 10 H 3.372540 3.769866 2.308128 1.098705 0.000000 11 H 3.871107 4.330774 2.482999 1.097174 1.741913 12 C 2.894776 4.166326 3.514040 1.542202 2.159480 13 H 2.491838 3.947496 3.854617 2.194607 2.485691 14 H 3.963550 5.205193 4.288864 2.172489 2.512980 15 H 2.949173 4.334640 3.899885 2.190939 3.078431 16 Br 2.889183 3.618852 3.887179 3.628392 4.649152 17 H 3.115509 2.482591 2.359325 3.531240 4.250322 18 H 4.963260 4.808810 3.697729 4.181485 5.076265 19 H 4.559587 4.835609 3.285446 2.923720 3.851557 20 H 4.799880 4.415164 2.531127 3.321161 3.940543 11 12 13 14 15 11 H 0.000000 12 C 2.163921 0.000000 13 H 3.079505 1.094784 0.000000 14 H 2.431316 1.095849 1.769040 0.000000 15 H 2.580964 1.091664 1.770203 1.771931 0.000000 16 Br 3.907494 3.554346 3.927442 4.467114 2.774683 17 H 3.766106 4.385519 4.747487 5.345464 4.159172 18 H 3.761783 4.949512 5.729250 5.595311 4.496571 19 H 2.259125 3.597225 4.549831 4.034107 3.259704 20 H 2.787958 4.528687 5.316352 5.085818 4.478198 16 17 18 19 20 16 Br 0.000000 17 H 2.471931 0.000000 18 H 3.024742 2.435679 0.000000 19 H 3.045246 3.072186 1.768459 0.000000 20 H 3.876859 2.557384 1.776585 1.775938 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.433941 2.132706 0.534275 2 6 0 -0.208076 1.000105 -0.457028 3 6 0 1.250598 0.557051 -0.659829 4 6 0 1.377250 -0.544581 -1.720795 5 1 0 2.431250 -0.774034 -1.913804 6 1 0 0.877059 -1.463742 -1.402892 7 1 0 0.922742 -0.231265 -2.668337 8 1 0 1.703486 1.466298 -1.094138 9 6 0 2.075910 0.259958 0.611041 10 1 0 3.134363 0.346693 0.329426 11 1 0 1.911676 1.057725 1.346151 12 6 0 1.860821 -1.105014 1.295858 13 1 0 2.195045 -1.930875 0.659619 14 1 0 2.437651 -1.146664 2.226673 15 1 0 0.809115 -1.267904 1.538987 16 35 0 -1.424789 -0.525910 0.069978 17 1 0 -0.623055 1.266687 -1.431442 18 1 0 -1.474685 2.466275 0.509755 19 1 0 -0.200118 1.831570 1.558601 20 1 0 0.207716 2.984724 0.271021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0812983 1.1667578 1.0630990 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.0704538632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999905 -0.013408 0.001947 -0.002701 Ang= -1.58 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18921413 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0065 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 6 0.000257956 -0.000145309 -0.000090713 2 6 -0.001447939 0.000938963 0.000524375 3 6 0.000527628 -0.001946295 0.000869362 4 6 -0.000148947 -0.000013909 0.000442113 5 1 0.000066278 -0.000042656 0.000030097 6 1 0.000087598 -0.000064692 -0.000050963 7 1 0.000009668 0.000015803 -0.000038996 8 1 -0.000181488 0.000137989 -0.000162821 9 6 0.000734650 0.004060683 -0.000940895 10 1 -0.000045909 0.000396128 0.000587290 11 1 -0.000682310 -0.000331956 0.000007301 12 6 0.000662554 -0.003515427 -0.001942164 13 1 -0.000485879 0.000172294 0.000394757 14 1 0.000513977 0.000230854 0.000546843 15 1 -0.000111607 0.000506836 0.000109239 16 35 0.000047055 -0.000385695 -0.000210115 17 1 0.000236807 -0.000153238 -0.000098745 18 1 -0.000074196 0.000036589 0.000003584 19 1 0.000075286 0.000125158 0.000030384 20 1 -0.000041182 -0.000022120 -0.000009933 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060683 RMS 0.000872633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002812391 RMS 0.000410051 Search for a local minimum. Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -4.84D-05 DEPred=-3.95D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.0111D+00 3.0201D-01 Trust test= 1.22D+00 RLast= 1.01D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00263 0.00302 0.00775 0.02682 Eigenvalues --- 0.03621 0.04601 0.05351 0.05393 0.05400 Eigenvalues --- 0.05459 0.05602 0.05659 0.07623 0.07852 Eigenvalues --- 0.08404 0.09427 0.09671 0.10404 0.11773 Eigenvalues --- 0.14146 0.15638 0.15942 0.15991 0.16006 Eigenvalues --- 0.16008 0.16053 0.16251 0.16271 0.17216 Eigenvalues --- 0.17628 0.19194 0.20144 0.21801 0.26638 Eigenvalues --- 0.28278 0.29732 0.31028 0.33816 0.34740 Eigenvalues --- 0.34770 0.34806 0.34813 0.34814 0.34816 Eigenvalues --- 0.34823 0.34832 0.34861 0.35029 0.35077 Eigenvalues --- 0.35594 0.41184 0.60002 1.66981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-8.48460791D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.67554 -2.00000 0.00995 0.31452 Iteration 1 RMS(Cart)= 0.01470985 RMS(Int)= 0.00016959 Iteration 2 RMS(Cart)= 0.00017905 RMS(Int)= 0.00001649 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87616 0.00006 0.00049 -0.00012 0.00037 2.87654 R2 2.06579 0.00006 -0.00024 0.00016 -0.00008 2.06571 R3 2.06543 0.00011 -0.00017 0.00002 -0.00015 2.06528 R4 2.07609 -0.00001 0.00010 -0.00002 0.00008 2.07616 R5 2.90622 0.00073 0.00050 -0.00004 0.00046 2.90668 R6 3.82026 -0.00035 0.00029 -0.00017 0.00012 3.82038 R7 2.06383 -0.00001 -0.00035 0.00011 -0.00024 2.06359 R8 2.90015 0.00038 0.00106 0.00024 0.00130 2.90145 R9 2.08766 -0.00017 -0.00086 0.00002 -0.00084 2.08682 R10 2.91809 0.00195 0.00304 0.00225 0.00529 2.92338 R11 2.07080 0.00007 -0.00014 0.00013 -0.00002 2.07078 R12 2.06673 -0.00011 -0.00010 -0.00001 -0.00011 2.06663 R13 2.07232 -0.00003 -0.00048 0.00017 -0.00032 2.07200 R14 2.07625 0.00003 0.00018 -0.00004 0.00013 2.07638 R15 2.07336 0.00005 0.00026 0.00005 0.00032 2.07368 R16 2.91434 -0.00281 -0.00515 -0.00283 -0.00798 2.90636 R17 2.06884 0.00032 0.00073 0.00005 0.00078 2.06962 R18 2.07085 0.00013 0.00083 -0.00006 0.00076 2.07162 R19 2.06295 0.00019 0.00140 -0.00013 0.00127 2.06422 A1 1.93237 -0.00002 -0.00038 0.00017 -0.00021 1.93216 A2 1.95372 -0.00014 -0.00050 0.00018 -0.00032 1.95339 A3 1.91174 0.00006 -0.00038 0.00005 -0.00034 1.91140 A4 1.88469 0.00006 0.00088 -0.00035 0.00053 1.88522 A5 1.89023 0.00000 -0.00002 0.00005 0.00003 1.89026 A6 1.88946 0.00004 0.00045 -0.00010 0.00035 1.88981 A7 2.02754 -0.00057 0.00045 -0.00022 0.00024 2.02777 A8 1.87824 -0.00010 -0.00014 0.00001 -0.00013 1.87811 A9 1.92099 0.00021 0.00044 -0.00163 -0.00116 1.91983 A10 1.96900 0.00059 -0.00153 0.00111 -0.00043 1.96857 A11 1.88921 0.00002 0.00204 -0.00092 0.00114 1.89035 A12 1.76008 -0.00007 -0.00156 0.00186 0.00030 1.76038 A13 1.95652 -0.00012 -0.00082 0.00013 -0.00069 1.95583 A14 1.77579 0.00010 0.00349 -0.00068 0.00280 1.77859 A15 2.04185 -0.00017 -0.00238 -0.00014 -0.00251 2.03934 A16 1.85999 -0.00003 0.00166 -0.00048 0.00118 1.86117 A17 1.96790 0.00028 -0.00108 0.00096 -0.00010 1.96780 A18 1.83671 -0.00007 0.00021 -0.00006 0.00016 1.83687 A19 1.92991 0.00001 -0.00170 0.00137 -0.00033 1.92958 A20 1.94399 -0.00001 -0.00171 0.00032 -0.00140 1.94259 A21 1.93697 -0.00004 0.00109 -0.00114 -0.00005 1.93693 A22 1.89138 0.00001 0.00091 -0.00018 0.00074 1.89211 A23 1.88208 -0.00000 0.00119 -0.00064 0.00055 1.88263 A24 1.87730 0.00003 0.00037 0.00022 0.00059 1.87789 A25 1.86371 -0.00024 0.00039 -0.00088 -0.00045 1.86326 A26 1.90871 -0.00029 -0.00323 0.00002 -0.00322 1.90549 A27 2.05014 0.00047 0.00139 0.00059 0.00200 2.05215 A28 1.83230 0.00040 0.00174 -0.00043 0.00130 1.83360 A29 1.89447 -0.00030 -0.00156 0.00023 -0.00131 1.89316 A30 1.90198 -0.00004 0.00128 0.00033 0.00161 1.90359 A31 1.94661 0.00012 0.00212 0.00014 0.00224 1.94885 A32 1.91495 0.00018 0.00169 -0.00053 0.00120 1.91616 A33 1.94478 0.00065 0.00440 0.00084 0.00528 1.95006 A34 1.87996 -0.00030 -0.00145 -0.00029 -0.00175 1.87822 A35 1.88703 -0.00053 -0.00431 -0.00063 -0.00496 1.88207 A36 1.88837 -0.00016 -0.00302 0.00044 -0.00248 1.88590 D1 3.00755 -0.00011 0.00381 -0.00021 0.00360 3.01115 D2 -1.04963 0.00015 0.00195 0.00114 0.00309 -1.04654 D3 0.85338 0.00012 0.00028 0.00255 0.00284 0.85622 D4 -1.17172 -0.00015 0.00433 -0.00042 0.00391 -1.16781 D5 1.05428 0.00012 0.00247 0.00093 0.00340 1.05768 D6 2.95730 0.00009 0.00081 0.00234 0.00315 2.96045 D7 0.92417 -0.00015 0.00431 -0.00040 0.00391 0.92809 D8 -3.13300 0.00012 0.00246 0.00094 0.00340 -3.12960 D9 -1.22999 0.00008 0.00079 0.00236 0.00315 -1.22684 D10 -3.09783 -0.00001 0.00521 0.00901 0.01422 -3.08361 D11 -1.11681 -0.00003 0.00863 0.00814 0.01679 -1.10003 D12 0.87327 -0.00013 0.01008 0.00756 0.01765 0.89092 D13 1.00498 0.00010 0.00640 0.00820 0.01459 1.01957 D14 2.98599 0.00008 0.00983 0.00733 0.01716 3.00315 D15 -1.30711 -0.00002 0.01127 0.00675 0.01802 -1.28909 D16 -0.92723 -0.00013 0.00788 0.00592 0.01379 -0.91344 D17 1.05378 -0.00016 0.01131 0.00505 0.01635 1.07014 D18 3.04386 -0.00025 0.01275 0.00447 0.01722 3.06108 D19 3.04781 0.00002 0.00582 -0.00282 0.00300 3.05081 D20 -1.13119 0.00003 0.00468 -0.00190 0.00278 -1.12842 D21 0.95995 0.00004 0.00474 -0.00218 0.00256 0.96251 D22 1.11940 -0.00003 0.00121 -0.00181 -0.00061 1.11879 D23 -3.05961 -0.00002 0.00006 -0.00089 -0.00083 -3.06044 D24 -0.96846 -0.00001 0.00012 -0.00117 -0.00105 -0.96951 D25 -0.88715 -0.00008 0.00050 -0.00196 -0.00145 -0.88861 D26 1.21703 -0.00007 -0.00064 -0.00104 -0.00168 1.21535 D27 -2.97502 -0.00006 -0.00058 -0.00131 -0.00189 -2.97691 D28 -2.76627 -0.00036 -0.00332 0.00067 -0.00265 -2.76892 D29 -0.79245 -0.00016 -0.00264 -0.00026 -0.00290 -0.79535 D30 1.38615 -0.00009 -0.00261 0.00067 -0.00193 1.38422 D31 1.20997 -0.00030 0.00150 -0.00041 0.00109 1.21106 D32 -3.09939 -0.00010 0.00217 -0.00134 0.00083 -3.09856 D33 -0.92078 -0.00003 0.00221 -0.00041 0.00180 -0.91898 D34 -0.81057 -0.00037 -0.00008 -0.00028 -0.00036 -0.81093 D35 1.16325 -0.00017 0.00059 -0.00122 -0.00062 1.16263 D36 -2.94133 -0.00010 0.00063 -0.00028 0.00035 -2.94097 D37 1.14720 -0.00032 -0.01954 -0.01528 -0.03483 1.11236 D38 -3.05438 -0.00050 -0.01893 -0.01590 -0.03481 -3.08918 D39 -0.96343 -0.00017 -0.01852 -0.01517 -0.03373 -0.99715 D40 -0.96766 -0.00009 -0.01989 -0.01472 -0.03459 -1.00225 D41 1.11395 -0.00027 -0.01927 -0.01533 -0.03456 1.07939 D42 -3.07828 0.00006 -0.01886 -0.01460 -0.03348 -3.11177 D43 -2.95403 -0.00038 -0.02177 -0.01451 -0.03627 -2.99030 D44 -0.87242 -0.00056 -0.02115 -0.01512 -0.03625 -0.90866 D45 1.21853 -0.00023 -0.02074 -0.01439 -0.03517 1.18337 Item Value Threshold Converged? Maximum Force 0.002812 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.060022 0.001800 NO RMS Displacement 0.014719 0.001200 NO Predicted change in Energy=-2.974496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183068 -0.542499 -0.031266 2 6 0 -0.121181 -0.354232 1.477975 3 6 0 1.271783 -0.083840 2.071642 4 6 0 1.237464 0.009463 3.603800 5 1 0 2.251836 0.109930 4.005990 6 1 0 0.647432 0.868071 3.936427 7 1 0 0.789466 -0.890295 4.041918 8 1 0 1.809936 -1.015693 1.823608 9 6 0 2.100149 1.049583 1.421770 10 1 0 3.151927 0.859303 1.676455 11 1 0 2.049205 0.952741 0.329897 12 6 0 1.757870 2.496689 1.814341 13 1 0 1.943036 2.681623 2.877810 14 1 0 2.381825 3.193729 1.242865 15 1 0 0.711288 2.734198 1.610738 16 35 0 -1.472532 1.065572 1.973070 17 1 0 -0.545046 -1.226019 1.980770 18 1 0 -1.182883 -0.858003 -0.340701 19 1 0 0.062114 0.377634 -0.567613 20 1 0 0.532862 -1.318958 -0.333927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522197 0.000000 3 C 2.597919 1.538149 0.000000 4 C 3.941609 2.548984 1.535380 0.000000 5 H 4.759607 3.498215 2.177097 1.095810 0.000000 6 H 4.292090 2.851101 2.184806 1.093612 1.775873 7 H 4.202096 2.773165 2.182885 1.096455 1.772079 8 H 2.763428 2.070315 1.104300 2.132546 2.495013 9 C 3.139924 2.628339 1.546988 2.566580 2.753933 10 H 4.000445 3.496470 2.140242 2.846411 2.607385 11 H 2.710946 2.781517 2.170843 3.502448 3.776910 12 C 4.050947 3.430995 2.638487 3.107938 3.277796 13 H 4.835081 3.928988 2.957748 2.857505 2.825200 14 H 4.707599 4.348373 3.558303 4.125909 4.142653 15 H 3.772638 3.201411 2.909971 3.416627 3.872635 16 Br 2.875060 2.021661 2.976933 3.334475 4.349359 17 H 2.155578 1.092006 2.147952 2.708871 3.702542 18 H 1.093125 2.165313 3.527622 4.708468 5.623870 19 H 1.092899 2.180289 2.939715 4.349447 5.077833 20 H 1.098658 2.154404 2.803262 4.215075 4.881748 6 7 8 9 10 6 H 0.000000 7 H 1.767244 0.000000 8 H 3.060063 2.444991 0.000000 9 C 2.909783 3.513715 2.123926 0.000000 10 H 3.373432 3.773291 2.310455 1.098776 0.000000 11 H 3.870297 4.331608 2.482570 1.097342 1.742971 12 C 2.896329 4.167921 3.512780 1.537981 2.154864 13 H 2.467434 3.929945 3.846973 2.192782 2.495099 14 H 3.958798 5.200918 4.287604 2.169956 2.496117 15 H 2.982506 4.365054 3.913314 2.191478 3.078355 16 Br 2.896209 3.636232 3.889550 3.615002 4.638551 17 H 3.103516 2.478298 2.369573 3.533823 4.255442 18 H 4.962179 4.806096 3.696765 4.186107 5.080221 19 H 4.568316 4.835748 3.273252 2.926217 3.848999 20 H 4.799182 4.404272 2.525439 3.338989 3.955498 11 12 13 14 15 11 H 0.000000 12 C 2.161533 0.000000 13 H 3.080936 1.095195 0.000000 14 H 2.442575 1.096252 1.768568 0.000000 15 H 2.569857 1.092337 1.767891 1.771212 0.000000 16 Br 3.887850 3.536777 3.885393 4.462995 2.772124 17 H 3.768623 4.380603 4.718570 5.352126 4.171166 18 H 3.764955 4.954412 5.714818 5.624176 4.505542 19 H 2.254950 3.611051 4.551612 4.072994 3.274146 20 H 2.810796 4.546962 5.320573 5.125357 4.499070 16 17 18 19 20 16 Br 0.000000 17 H 2.472181 0.000000 18 H 3.022842 2.435468 0.000000 19 H 3.046878 3.071581 1.768702 0.000000 20 H 3.876831 2.555063 1.776600 1.776131 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.448808 2.124073 0.572957 2 6 0 -0.209323 1.010904 -0.437283 3 6 0 1.253542 0.580395 -0.638755 4 6 0 1.395018 -0.487041 -1.733267 5 1 0 2.451768 -0.708407 -1.920548 6 1 0 0.892555 -1.416026 -1.449536 7 1 0 0.950981 -0.144445 -2.675431 8 1 0 1.710012 1.503802 -1.036793 9 6 0 2.063991 0.242282 0.634832 10 1 0 3.125858 0.339687 0.369770 11 1 0 1.886719 1.017278 1.391216 12 6 0 1.845602 -1.140551 1.271592 13 1 0 2.157628 -1.948238 0.600969 14 1 0 2.438538 -1.224114 2.189858 15 1 0 0.797108 -1.306042 1.529413 16 35 0 -1.419106 -0.532253 0.054857 17 1 0 -0.620713 1.293247 -1.408632 18 1 0 -1.492318 2.448856 0.550035 19 1 0 -0.215874 1.806822 1.592527 20 1 0 0.186328 2.986056 0.326715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0744689 1.1712482 1.0652440 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.2218080191 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.012850 0.002714 -0.001401 Ang= -1.51 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18930823 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0065 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 6 0.000380745 -0.000105395 0.000062810 2 6 -0.001321988 0.000827597 0.000478979 3 6 0.000530271 -0.000643711 0.000718820 4 6 -0.000113567 0.000108961 -0.000165146 5 1 0.000019686 -0.000010188 0.000092643 6 1 0.000053120 -0.000060134 0.000079929 7 1 -0.000001941 -0.000070646 -0.000004082 8 1 -0.000180479 -0.000026891 -0.000203477 9 6 0.000516021 0.001597027 -0.000941346 10 1 -0.000096621 0.000179512 0.000541308 11 1 -0.000418265 -0.000163382 0.000053054 12 6 -0.000172964 -0.000986867 -0.001246114 13 1 -0.000194339 -0.000013940 0.000184330 14 1 0.000475870 -0.000020758 0.000530044 15 1 0.000278228 0.000013855 0.000019752 16 35 0.000071755 -0.000600454 -0.000093971 17 1 0.000253813 -0.000247886 0.000006289 18 1 -0.000085583 0.000058251 -0.000029403 19 1 0.000054226 0.000142306 -0.000063112 20 1 -0.000047989 0.000022745 -0.000021306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597027 RMS 0.000450679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001170861 RMS 0.000266395 Search for a local minimum. Step number 17 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -9.41D-05 DEPred=-2.97D-05 R= 3.16D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.0111D+00 3.5108D-01 Trust test= 3.16D+00 RLast= 1.17D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00269 0.00296 0.00670 0.01729 Eigenvalues --- 0.03526 0.04686 0.05331 0.05395 0.05415 Eigenvalues --- 0.05476 0.05587 0.05663 0.07667 0.07842 Eigenvalues --- 0.08059 0.09324 0.09511 0.10420 0.11771 Eigenvalues --- 0.14148 0.15029 0.15968 0.15990 0.16006 Eigenvalues --- 0.16016 0.16094 0.16163 0.16268 0.16709 Eigenvalues --- 0.18816 0.19338 0.19823 0.21478 0.26781 Eigenvalues --- 0.28126 0.29010 0.30980 0.33702 0.34696 Eigenvalues --- 0.34742 0.34806 0.34813 0.34815 0.34816 Eigenvalues --- 0.34824 0.34839 0.34884 0.34968 0.35147 Eigenvalues --- 0.35484 0.41696 0.64598 1.55571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-8.33214773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59385 0.74220 -1.73847 0.08034 0.32208 Iteration 1 RMS(Cart)= 0.01285455 RMS(Int)= 0.00017216 Iteration 2 RMS(Cart)= 0.00017912 RMS(Int)= 0.00001454 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87654 0.00002 0.00086 -0.00013 0.00073 2.87726 R2 2.06571 0.00007 -0.00020 0.00028 0.00008 2.06578 R3 2.06528 0.00016 -0.00014 0.00019 0.00006 2.06534 R4 2.07616 -0.00004 0.00008 -0.00009 -0.00001 2.07615 R5 2.90668 0.00049 0.00193 -0.00050 0.00143 2.90811 R6 3.82038 -0.00049 -0.00153 -0.00156 -0.00309 3.81729 R7 2.06359 0.00010 -0.00042 0.00047 0.00005 2.06364 R8 2.90145 0.00000 0.00193 -0.00115 0.00079 2.90224 R9 2.08682 -0.00002 -0.00145 0.00075 -0.00070 2.08612 R10 2.92338 0.00101 0.00488 0.00058 0.00545 2.92884 R11 2.07078 0.00005 -0.00006 0.00016 0.00011 2.07089 R12 2.06663 -0.00005 -0.00027 0.00014 -0.00013 2.06650 R13 2.07200 0.00006 -0.00064 0.00051 -0.00013 2.07187 R14 2.07638 0.00000 0.00021 -0.00006 0.00015 2.07653 R15 2.07368 -0.00002 0.00025 -0.00012 0.00013 2.07381 R16 2.90636 -0.00117 -0.00893 0.00116 -0.00777 2.89859 R17 2.06962 0.00014 0.00141 -0.00041 0.00099 2.07061 R18 2.07162 -0.00002 0.00121 -0.00061 0.00059 2.07221 R19 2.06422 -0.00027 0.00211 -0.00110 0.00101 2.06523 A1 1.93216 -0.00001 -0.00048 0.00030 -0.00018 1.93198 A2 1.95339 -0.00005 -0.00094 0.00081 -0.00012 1.95327 A3 1.91140 0.00007 -0.00030 0.00032 0.00002 1.91141 A4 1.88522 -0.00001 0.00100 -0.00098 0.00002 1.88524 A5 1.89026 -0.00000 0.00005 -0.00001 0.00005 1.89030 A6 1.88981 -0.00001 0.00073 -0.00050 0.00023 1.89004 A7 2.02777 -0.00068 -0.00041 -0.00075 -0.00115 2.02662 A8 1.87811 -0.00002 -0.00011 0.00032 0.00020 1.87830 A9 1.91983 0.00035 -0.00039 -0.00091 -0.00127 1.91856 A10 1.96857 0.00065 -0.00056 0.00112 0.00056 1.96913 A11 1.89035 -0.00006 0.00169 -0.00163 0.00008 1.89043 A12 1.76038 -0.00017 -0.00026 0.00222 0.00196 1.76234 A13 1.95583 -0.00039 -0.00149 0.00059 -0.00091 1.95492 A14 1.77859 -0.00004 0.00472 -0.00290 0.00181 1.78039 A15 2.03934 0.00034 -0.00397 0.00161 -0.00236 2.03698 A16 1.86117 0.00012 0.00228 -0.00099 0.00129 1.86246 A17 1.96780 0.00019 -0.00068 0.00140 0.00072 1.96852 A18 1.83687 -0.00024 0.00067 -0.00063 0.00005 1.83692 A19 1.92958 0.00009 -0.00177 0.00191 0.00013 1.92971 A20 1.94259 0.00014 -0.00218 0.00182 -0.00036 1.94223 A21 1.93693 -0.00009 0.00084 -0.00148 -0.00064 1.93628 A22 1.89211 -0.00009 0.00126 -0.00077 0.00049 1.89260 A23 1.88263 -0.00003 0.00133 -0.00122 0.00011 1.88274 A24 1.87789 -0.00002 0.00071 -0.00040 0.00031 1.87820 A25 1.86326 -0.00044 -0.00044 -0.00155 -0.00195 1.86131 A26 1.90549 -0.00018 -0.00475 0.00209 -0.00267 1.90282 A27 2.05215 0.00066 0.00194 -0.00099 0.00098 2.05312 A28 1.83360 0.00035 0.00401 -0.00083 0.00316 1.83677 A29 1.89316 -0.00022 -0.00295 0.00085 -0.00207 1.89109 A30 1.90359 -0.00020 0.00239 0.00036 0.00275 1.90634 A31 1.94885 -0.00007 0.00273 -0.00158 0.00113 1.94997 A32 1.91616 0.00002 0.00290 -0.00130 0.00164 1.91779 A33 1.95006 0.00015 0.00813 -0.00256 0.00560 1.95566 A34 1.87822 -0.00015 -0.00327 0.00041 -0.00287 1.87535 A35 1.88207 -0.00009 -0.00784 0.00243 -0.00543 1.87663 A36 1.88590 0.00014 -0.00352 0.00290 -0.00053 1.88536 D1 3.01115 -0.00016 0.00613 -0.00123 0.00489 3.01604 D2 -1.04654 0.00018 0.00494 -0.00001 0.00493 -1.04162 D3 0.85622 0.00014 0.00441 0.00230 0.00671 0.86293 D4 -1.16781 -0.00020 0.00644 -0.00172 0.00472 -1.16309 D5 1.05768 0.00013 0.00526 -0.00051 0.00475 1.06243 D6 2.96045 0.00010 0.00473 0.00181 0.00653 2.96698 D7 0.92809 -0.00020 0.00655 -0.00161 0.00494 0.93302 D8 -3.12960 0.00014 0.00537 -0.00040 0.00497 -3.12463 D9 -1.22684 0.00010 0.00483 0.00192 0.00675 -1.22008 D10 -3.08361 -0.00006 0.00782 0.00078 0.00861 -3.07500 D11 -1.10003 -0.00011 0.01235 -0.00167 0.01069 -1.08934 D12 0.89092 -0.00028 0.01441 -0.00358 0.01084 0.90176 D13 1.01957 -0.00003 0.00885 -0.00003 0.00882 1.02839 D14 3.00315 -0.00008 0.01338 -0.00248 0.01090 3.01405 D15 -1.28909 -0.00025 0.01544 -0.00439 0.01105 -1.27804 D16 -0.91344 -0.00014 0.00848 -0.00234 0.00613 -0.90731 D17 1.07014 -0.00018 0.01301 -0.00479 0.00821 1.07835 D18 3.06108 -0.00035 0.01507 -0.00670 0.00836 3.06945 D19 3.05081 -0.00018 0.00441 -0.00206 0.00235 3.05317 D20 -1.12842 -0.00014 0.00335 -0.00053 0.00282 -1.12560 D21 0.96251 -0.00014 0.00336 -0.00082 0.00254 0.96505 D22 1.11879 -0.00001 -0.00167 0.00162 -0.00005 1.11874 D23 -3.06044 0.00003 -0.00273 0.00315 0.00041 -3.06002 D24 -0.96951 0.00003 -0.00272 0.00286 0.00014 -0.96937 D25 -0.88861 0.00011 -0.00350 0.00224 -0.00127 -0.88988 D26 1.21535 0.00015 -0.00457 0.00376 -0.00080 1.21454 D27 -2.97691 0.00015 -0.00456 0.00348 -0.00108 -2.97799 D28 -2.76892 -0.00024 -0.01136 0.00062 -0.01075 -2.77967 D29 -0.79535 -0.00015 -0.00920 -0.00013 -0.00933 -0.80468 D30 1.38422 -0.00005 -0.00854 0.00142 -0.00711 1.37711 D31 1.21106 -0.00020 -0.00432 -0.00340 -0.00774 1.20332 D32 -3.09856 -0.00010 -0.00216 -0.00416 -0.00632 -3.10488 D33 -0.91898 -0.00000 -0.00150 -0.00260 -0.00411 -0.92309 D34 -0.81093 -0.00029 -0.00712 -0.00256 -0.00968 -0.82061 D35 1.16263 -0.00019 -0.00496 -0.00331 -0.00826 1.15438 D36 -2.94097 -0.00010 -0.00430 -0.00175 -0.00605 -2.94702 D37 1.11236 -0.00029 -0.03016 -0.00276 -0.03293 1.07943 D38 -3.08918 -0.00052 -0.03064 -0.00410 -0.03473 -3.12391 D39 -0.99715 -0.00023 -0.02765 -0.00298 -0.03067 -1.02782 D40 -1.00225 0.00000 -0.02867 -0.00069 -0.02935 -1.03160 D41 1.07939 -0.00022 -0.02915 -0.00203 -0.03114 1.04825 D42 -3.11177 0.00007 -0.02616 -0.00090 -0.02708 -3.13885 D43 -2.99030 -0.00019 -0.03307 -0.00035 -0.03341 -3.02372 D44 -0.90866 -0.00041 -0.03355 -0.00169 -0.03521 -0.94387 D45 1.18337 -0.00013 -0.03056 -0.00056 -0.03115 1.15222 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.069594 0.001800 NO RMS Displacement 0.012863 0.001200 NO Predicted change in Energy=-4.176362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185282 -0.546140 -0.028544 2 6 0 -0.121954 -0.350986 1.480152 3 6 0 1.273873 -0.084320 2.070734 4 6 0 1.242878 0.004362 3.603656 5 1 0 2.258053 0.104518 4.004045 6 1 0 0.652414 0.861217 3.939797 7 1 0 0.796749 -0.897397 4.039390 8 1 0 1.811971 -1.014333 1.817395 9 6 0 2.099624 1.054515 1.420123 10 1 0 3.151142 0.868548 1.679361 11 1 0 2.049544 0.953990 0.328474 12 6 0 1.753696 2.496860 1.810920 13 1 0 1.906208 2.674751 2.881294 14 1 0 2.399428 3.195920 1.266124 15 1 0 0.714939 2.746465 1.580600 16 35 0 -1.465288 1.076248 1.968981 17 1 0 -0.548323 -1.219801 1.986022 18 1 0 -1.188086 -0.853602 -0.336540 19 1 0 0.068667 0.369091 -0.569243 20 1 0 0.523230 -1.330912 -0.327175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522583 0.000000 3 C 2.597957 1.538905 0.000000 4 C 3.941519 2.549178 1.535798 0.000000 5 H 4.759729 3.498850 2.177605 1.095866 0.000000 6 H 4.293032 2.849375 2.184868 1.093545 1.776175 7 H 4.199506 2.773496 2.182739 1.096387 1.772143 8 H 2.759658 2.072155 1.103927 2.133621 2.496449 9 C 3.143490 2.629533 1.549873 2.569952 2.757580 10 H 4.006246 3.498586 2.141324 2.844503 2.604901 11 H 2.715198 2.782935 2.171457 3.504186 3.778215 12 C 4.050076 3.426032 2.638224 3.112456 3.284430 13 H 4.818260 3.902784 2.944372 2.844783 2.826741 14 H 4.728626 4.357031 3.560091 4.121614 4.131945 15 H 3.773724 3.210091 2.926770 3.448276 3.903098 16 Br 2.874137 2.020024 2.976621 3.339950 4.353047 17 H 2.155015 1.092032 2.148695 2.706237 3.701619 18 H 1.093165 2.165556 3.528173 4.708592 5.624460 19 H 1.092930 2.180566 2.937275 4.350274 5.077241 20 H 1.098652 2.154750 2.804893 4.213346 4.881551 6 7 8 9 10 6 H 0.000000 7 H 1.767335 0.000000 8 H 3.060532 2.445734 0.000000 9 C 2.912137 3.516817 2.126195 0.000000 10 H 3.369461 3.772461 2.314665 1.098853 0.000000 11 H 3.873272 4.332208 2.479440 1.097411 1.745198 12 C 2.901770 4.171667 3.511683 1.533867 2.149783 13 H 2.445677 3.915652 3.840587 2.190341 2.501374 14 H 3.956188 5.197579 4.286635 2.167767 2.480424 15 H 3.020576 4.396598 3.924686 2.192214 3.077566 16 Br 2.900865 3.646735 3.890236 3.606982 4.630167 17 H 3.096715 2.475780 2.375213 3.536153 4.259258 18 H 4.961362 4.805233 3.696703 4.187579 5.085131 19 H 4.573226 4.834625 3.263282 2.924409 3.848029 20 H 4.798872 4.396549 2.521955 3.350871 3.971112 11 12 13 14 15 11 H 0.000000 12 C 2.160004 0.000000 13 H 3.081956 1.095722 0.000000 14 H 2.455169 1.096566 1.767387 0.000000 15 H 2.561632 1.092870 1.765239 1.771555 0.000000 16 Br 3.880755 3.522071 3.841161 4.463525 2.773780 17 H 3.771173 4.375331 4.689752 5.357806 4.182280 18 H 3.767212 4.948865 5.690202 5.642466 4.500824 19 H 2.252082 3.609972 4.538593 4.097802 3.269771 20 H 2.824941 4.553827 5.315284 5.152760 4.505704 16 17 18 19 20 16 Br 0.000000 17 H 2.472439 0.000000 18 H 3.019370 2.436738 0.000000 19 H 3.048881 3.071585 1.768773 0.000000 20 H 3.875688 2.551754 1.776658 1.776298 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.453995 2.118007 0.595352 2 6 0 -0.209141 1.015831 -0.426173 3 6 0 1.256478 0.591736 -0.627005 4 6 0 1.405253 -0.455096 -1.740865 5 1 0 2.463226 -0.673412 -1.925128 6 1 0 0.900104 -1.388717 -1.478154 7 1 0 0.967845 -0.093855 -2.679078 8 1 0 1.715516 1.522661 -1.002929 9 6 0 2.057713 0.228569 0.649019 10 1 0 3.121489 0.322513 0.390111 11 1 0 1.878328 0.994549 1.414139 12 6 0 1.830358 -1.159478 1.260887 13 1 0 2.112768 -1.959564 0.567552 14 1 0 2.443345 -1.274388 2.162830 15 1 0 0.785691 -1.318976 1.539449 16 35 0 -1.415690 -0.534074 0.045559 17 1 0 -0.617302 1.309487 -1.395557 18 1 0 -1.499375 2.437110 0.576271 19 1 0 -0.218600 1.791907 1.611591 20 1 0 0.176129 2.985875 0.357053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0708226 1.1742091 1.0678434 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.4277095246 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 -0.007235 0.001733 -0.000093 Ang= -0.85 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18936306 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0065 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 6 0.000347694 -0.000045575 0.000167498 2 6 -0.000750222 0.000440734 0.000229501 3 6 0.000335255 0.000566567 0.000298989 4 6 0.000004322 0.000134334 -0.000564747 5 1 -0.000033011 0.000023962 0.000100332 6 1 0.000015279 -0.000039601 0.000145647 7 1 -0.000007313 -0.000095753 0.000032547 8 1 -0.000118137 -0.000119006 -0.000198343 9 6 0.000243396 -0.000931785 -0.000473942 10 1 -0.000103423 -0.000046676 0.000262159 11 1 -0.000101264 -0.000004655 0.000098145 12 6 -0.000848472 0.001454154 -0.000276223 13 1 0.000038996 -0.000205786 -0.000050442 14 1 0.000322181 -0.000214984 0.000366804 15 1 0.000591862 -0.000373447 -0.000190732 16 35 -0.000063065 -0.000561293 0.000110752 17 1 0.000189343 -0.000208140 0.000077372 18 1 -0.000053666 0.000050665 -0.000037646 19 1 0.000028077 0.000124791 -0.000080634 20 1 -0.000037833 0.000051493 -0.000017037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454154 RMS 0.000351309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813561 RMS 0.000254278 Search for a local minimum. Step number 18 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -5.48D-05 DEPred=-4.18D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 4.0111D+00 3.1495D-01 Trust test= 1.31D+00 RLast= 1.05D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00268 0.00305 0.00578 0.01387 Eigenvalues --- 0.03509 0.04700 0.05298 0.05395 0.05419 Eigenvalues --- 0.05484 0.05586 0.05658 0.07507 0.07778 Eigenvalues --- 0.08034 0.09211 0.09446 0.10427 0.11773 Eigenvalues --- 0.14270 0.14781 0.15972 0.15990 0.16006 Eigenvalues --- 0.16016 0.16081 0.16222 0.16275 0.16601 Eigenvalues --- 0.18924 0.19196 0.19703 0.21964 0.26007 Eigenvalues --- 0.28367 0.28923 0.31009 0.33679 0.34699 Eigenvalues --- 0.34745 0.34806 0.34813 0.34815 0.34818 Eigenvalues --- 0.34823 0.34835 0.34889 0.34958 0.35167 Eigenvalues --- 0.35377 0.41986 0.68909 1.57173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-3.62696865D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99949 -1.67234 1.32772 -0.84614 -0.03896 RFO-DIIS coefs: 0.23023 Iteration 1 RMS(Cart)= 0.01096059 RMS(Int)= 0.00006837 Iteration 2 RMS(Cart)= 0.00007972 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87726 -0.00007 0.00104 -0.00067 0.00037 2.87764 R2 2.06578 0.00005 0.00005 0.00010 0.00016 2.06594 R3 2.06534 0.00015 0.00015 0.00003 0.00019 2.06553 R4 2.07615 -0.00006 -0.00007 -0.00003 -0.00009 2.07606 R5 2.90811 0.00017 0.00282 -0.00142 0.00139 2.90950 R6 3.81729 -0.00033 -0.00524 0.00147 -0.00377 3.81353 R7 2.06364 0.00013 0.00005 0.00016 0.00020 2.06385 R8 2.90224 -0.00028 0.00071 -0.00095 -0.00025 2.90199 R9 2.08612 0.00009 -0.00083 0.00070 -0.00013 2.08599 R10 2.92884 -0.00005 0.00241 0.00040 0.00280 2.93164 R11 2.07089 0.00001 0.00012 -0.00001 0.00011 2.07100 R12 2.06650 0.00001 -0.00021 0.00012 -0.00009 2.06641 R13 2.07187 0.00009 -0.00022 0.00034 0.00012 2.07200 R14 2.07653 -0.00003 0.00013 -0.00010 0.00003 2.07656 R15 2.07381 -0.00009 -0.00017 -0.00003 -0.00020 2.07361 R16 2.89859 0.00055 -0.00476 0.00190 -0.00286 2.89573 R17 2.07061 -0.00008 0.00122 -0.00084 0.00038 2.07099 R18 2.07221 -0.00013 0.00056 -0.00054 0.00002 2.07223 R19 2.06523 -0.00061 0.00108 -0.00108 -0.00000 2.06522 A1 1.93198 0.00002 -0.00022 0.00032 0.00010 1.93208 A2 1.95327 -0.00001 -0.00049 0.00033 -0.00015 1.95311 A3 1.91141 0.00005 0.00027 0.00002 0.00029 1.91170 A4 1.88524 -0.00003 0.00001 -0.00030 -0.00029 1.88495 A5 1.89030 -0.00000 0.00005 0.00001 0.00006 1.89036 A6 1.89004 -0.00002 0.00041 -0.00041 -0.00000 1.89004 A7 2.02662 -0.00061 -0.00184 -0.00015 -0.00199 2.02464 A8 1.87830 0.00008 0.00041 0.00044 0.00085 1.87915 A9 1.91856 0.00039 -0.00039 -0.00035 -0.00071 1.91785 A10 1.96913 0.00056 0.00098 0.00032 0.00129 1.97042 A11 1.89043 -0.00011 -0.00053 -0.00063 -0.00115 1.88929 A12 1.76234 -0.00025 0.00182 0.00042 0.00224 1.76459 A13 1.95492 -0.00053 -0.00147 0.00132 -0.00015 1.95477 A14 1.78039 -0.00014 0.00183 -0.00195 -0.00012 1.78027 A15 2.03698 0.00076 -0.00216 0.00163 -0.00054 2.03644 A16 1.86246 0.00023 0.00160 -0.00109 0.00051 1.86297 A17 1.96852 0.00001 0.00043 0.00041 0.00084 1.96936 A18 1.83692 -0.00037 0.00053 -0.00111 -0.00057 1.83635 A19 1.92971 0.00012 -0.00067 0.00118 0.00051 1.93022 A20 1.94223 0.00020 -0.00022 0.00102 0.00080 1.94303 A21 1.93628 -0.00008 -0.00012 -0.00042 -0.00053 1.93575 A22 1.89260 -0.00014 0.00052 -0.00072 -0.00020 1.89240 A23 1.88274 -0.00005 0.00039 -0.00077 -0.00039 1.88236 A24 1.87820 -0.00007 0.00015 -0.00039 -0.00024 1.87796 A25 1.86131 -0.00055 -0.00197 -0.00080 -0.00275 1.85856 A26 1.90282 -0.00008 -0.00221 0.00167 -0.00054 1.90228 A27 2.05312 0.00081 -0.00023 0.00021 -0.00001 2.05311 A28 1.83677 0.00022 0.00510 -0.00266 0.00244 1.83920 A29 1.89109 -0.00008 -0.00292 0.00207 -0.00083 1.89026 A30 1.90634 -0.00037 0.00273 -0.00084 0.00189 1.90823 A31 1.94997 -0.00021 0.00027 -0.00094 -0.00068 1.94930 A32 1.91779 -0.00012 0.00253 -0.00151 0.00104 1.91884 A33 1.95566 -0.00033 0.00572 -0.00369 0.00204 1.95770 A34 1.87535 0.00004 -0.00356 0.00159 -0.00198 1.87337 A35 1.87663 0.00034 -0.00569 0.00363 -0.00207 1.87456 A36 1.88536 0.00032 0.00015 0.00129 0.00149 1.88685 D1 3.01604 -0.00018 0.00340 -0.00041 0.00299 3.01903 D2 -1.04162 0.00018 0.00365 0.00029 0.00393 -1.03768 D3 0.86293 0.00011 0.00579 0.00083 0.00662 0.86955 D4 -1.16309 -0.00021 0.00293 -0.00035 0.00258 -1.16051 D5 1.06243 0.00014 0.00317 0.00035 0.00352 1.06596 D6 2.96698 0.00007 0.00532 0.00089 0.00621 2.97319 D7 0.93302 -0.00021 0.00331 -0.00063 0.00267 0.93570 D8 -3.12463 0.00014 0.00355 0.00006 0.00361 -3.12102 D9 -1.22008 0.00007 0.00569 0.00061 0.00630 -1.21378 D10 -3.07500 -0.00011 -0.00428 0.00122 -0.00305 -3.07805 D11 -1.08934 -0.00015 -0.00206 -0.00054 -0.00260 -1.09193 D12 0.90176 -0.00034 -0.00123 -0.00239 -0.00362 0.89815 D13 1.02839 -0.00020 -0.00414 0.00045 -0.00370 1.02469 D14 3.01405 -0.00023 -0.00192 -0.00131 -0.00324 3.01081 D15 -1.27804 -0.00042 -0.00109 -0.00317 -0.00426 -1.28230 D16 -0.90731 -0.00013 -0.00652 0.00014 -0.00639 -0.91370 D17 1.07835 -0.00016 -0.00430 -0.00162 -0.00593 1.07242 D18 3.06945 -0.00035 -0.00347 -0.00348 -0.00695 3.06250 D19 3.05317 -0.00031 0.00067 -0.00107 -0.00040 3.05276 D20 -1.12560 -0.00027 0.00073 -0.00050 0.00022 -1.12538 D21 0.96505 -0.00027 0.00070 -0.00061 0.00009 0.96515 D22 1.11874 -0.00001 -0.00166 0.00119 -0.00046 1.11828 D23 -3.06002 0.00003 -0.00160 0.00176 0.00016 -3.05986 D24 -0.96937 0.00003 -0.00163 0.00166 0.00003 -0.96934 D25 -0.88988 0.00029 -0.00349 0.00297 -0.00052 -0.89040 D26 1.21454 0.00033 -0.00344 0.00354 0.00011 1.21465 D27 -2.97799 0.00033 -0.00346 0.00344 -0.00002 -2.97801 D28 -2.77967 -0.00009 -0.01906 0.00183 -0.01723 -2.79690 D29 -0.80468 -0.00015 -0.01518 -0.00087 -0.01605 -0.82073 D30 1.37711 -0.00009 -0.01355 -0.00039 -0.01393 1.36317 D31 1.20332 -0.00007 -0.01510 -0.00224 -0.01734 1.18598 D32 -3.10488 -0.00014 -0.01122 -0.00493 -0.01616 -3.12103 D33 -0.92309 -0.00007 -0.00959 -0.00445 -0.01404 -0.93713 D34 -0.82061 -0.00013 -0.01756 -0.00047 -0.01803 -0.83864 D35 1.15438 -0.00019 -0.01368 -0.00317 -0.01684 1.13753 D36 -2.94702 -0.00013 -0.01204 -0.00269 -0.01473 -2.96175 D37 1.07943 -0.00023 -0.01066 -0.00044 -0.01111 1.06832 D38 -3.12391 -0.00040 -0.01329 -0.00004 -0.01332 -3.13724 D39 -1.02782 -0.00029 -0.00753 -0.00185 -0.00939 -1.03722 D40 -1.03160 0.00000 -0.00559 -0.00119 -0.00678 -1.03838 D41 1.04825 -0.00016 -0.00822 -0.00079 -0.00900 1.03925 D42 -3.13885 -0.00005 -0.00246 -0.00260 -0.00507 3.13927 D43 -3.02372 -0.00002 -0.01148 0.00128 -0.01019 -3.03391 D44 -0.94387 -0.00018 -0.01411 0.00168 -0.01241 -0.95628 D45 1.15222 -0.00007 -0.00834 -0.00012 -0.00848 1.14374 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.057199 0.001800 NO RMS Displacement 0.010964 0.001200 NO Predicted change in Energy=-1.625182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186049 -0.537800 -0.026109 2 6 0 -0.122628 -0.349491 1.483651 3 6 0 1.275177 -0.086005 2.072898 4 6 0 1.246317 0.000391 3.605861 5 1 0 2.262060 0.097793 4.005654 6 1 0 0.657773 0.857372 3.944884 7 1 0 0.799173 -0.901572 4.040298 8 1 0 1.811290 -1.016359 1.816920 9 6 0 2.102445 1.053096 1.421143 10 1 0 3.151264 0.872819 1.694979 11 1 0 2.063581 0.943381 0.330027 12 6 0 1.747446 2.495082 1.798984 13 1 0 1.879595 2.676911 2.871606 14 1 0 2.403378 3.193685 1.265893 15 1 0 0.712687 2.743701 1.550332 16 35 0 -1.464995 1.073113 1.980339 17 1 0 -0.546101 -1.222471 1.984994 18 1 0 -1.189790 -0.840620 -0.335939 19 1 0 0.070760 0.379243 -0.562572 20 1 0 0.520103 -1.323275 -0.328275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522779 0.000000 3 C 2.597139 1.539641 0.000000 4 C 3.941133 2.549550 1.535667 0.000000 5 H 4.759446 3.499614 2.177904 1.095926 0.000000 6 H 4.292706 2.850125 2.185287 1.093498 1.776060 7 H 4.199840 2.773257 2.182290 1.096453 1.771995 8 H 2.759554 2.072636 1.103856 2.133843 2.497015 9 C 3.140492 2.630989 1.551357 2.571797 2.760033 10 H 4.011190 3.501009 2.140530 2.835740 2.594334 11 H 2.716904 2.789601 2.172284 3.505459 3.776857 12 C 4.033328 3.418801 2.638196 3.120804 3.298669 13 H 4.795623 3.885154 2.938871 2.846741 2.843272 14 H 4.722116 4.356859 3.560964 4.124484 4.136522 15 H 3.749819 3.204689 2.932015 3.469253 3.928103 16 Br 2.873425 2.018031 2.976687 3.338303 4.352481 17 H 2.154750 1.092140 2.148566 2.708388 3.702963 18 H 1.093248 2.165860 3.528173 4.709534 5.625417 19 H 1.093029 2.180707 2.934754 4.347563 5.074417 20 H 1.098603 2.155095 2.804747 4.213895 4.882294 6 7 8 9 10 6 H 0.000000 7 H 1.767196 0.000000 8 H 3.060996 2.445601 0.000000 9 C 2.914559 3.518411 2.126983 0.000000 10 H 3.358542 3.765808 2.319351 1.098867 0.000000 11 H 3.879547 4.332284 2.472869 1.097307 1.746748 12 C 2.911076 4.178512 3.512067 1.532355 2.147850 13 H 2.440388 3.916464 3.841519 2.188671 2.501268 14 H 3.960112 5.200185 4.287035 2.167206 2.475857 15 H 3.048792 4.415362 3.926328 2.192319 3.076976 16 Br 2.900366 3.642700 3.889298 3.611056 4.629405 17 H 3.101004 2.477299 2.372346 3.537079 4.259678 18 H 4.962067 4.807405 3.697589 4.184771 5.089720 19 H 4.570596 4.832958 3.261769 2.918381 3.850930 20 H 4.799381 4.397743 2.522543 3.348344 3.979873 11 12 13 14 15 11 H 0.000000 12 C 2.159989 0.000000 13 H 3.081980 1.095921 0.000000 14 H 2.460726 1.096576 1.766273 0.000000 15 H 2.560315 1.092870 1.764058 1.772520 0.000000 16 Br 3.897590 3.517764 3.814814 4.468956 2.778142 17 H 3.773629 4.372089 4.677100 5.359009 4.183779 18 H 3.769694 4.930736 5.664141 5.634922 4.474908 19 H 2.255287 3.586781 4.510515 4.087233 3.235289 20 H 2.820180 4.539984 5.299901 5.146943 4.484033 16 17 18 19 20 16 Br 0.000000 17 H 2.472669 0.000000 18 H 3.017161 2.438622 0.000000 19 H 3.050639 3.071824 1.768733 0.000000 20 H 3.874660 2.549151 1.776724 1.776337 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.440782 2.119491 0.586769 2 6 0 -0.205704 1.011911 -0.431495 3 6 0 1.258499 0.581414 -0.634663 4 6 0 1.399623 -0.473644 -1.741555 5 1 0 2.456092 -0.696897 -1.928864 6 1 0 0.892407 -1.403920 -1.471265 7 1 0 0.959857 -0.116988 -2.680497 8 1 0 1.719152 1.508299 -1.018307 9 6 0 2.063471 0.225217 0.642777 10 1 0 3.126025 0.297020 0.371981 11 1 0 1.901750 1.006419 1.396203 12 6 0 1.820061 -1.148687 1.276221 13 1 0 2.075831 -1.962747 0.588520 14 1 0 2.446866 -1.265534 2.168376 15 1 0 0.777427 -1.287009 1.573113 16 35 0 -1.417656 -0.528627 0.048469 17 1 0 -0.613362 1.306054 -1.401065 18 1 0 -1.485335 2.441836 0.572901 19 1 0 -0.200335 1.796850 1.603037 20 1 0 0.190589 2.984334 0.341120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0721634 1.1731899 1.0698928 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.5365565024 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.003679 -0.000489 0.002156 Ang= 0.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18940058 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0065 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 6 0.000173439 0.000056758 0.000133695 2 6 -0.000082336 0.000009161 0.000012752 3 6 0.000200974 0.001081606 -0.000184667 4 6 0.000077616 0.000099907 -0.000502696 5 1 -0.000039478 0.000030674 0.000042372 6 1 -0.000014286 -0.000006912 0.000111552 7 1 -0.000009526 -0.000055318 0.000034030 8 1 -0.000048436 -0.000095856 -0.000151254 9 6 0.000036767 -0.002043004 0.000189366 10 1 -0.000031772 -0.000090189 -0.000026384 11 1 0.000005640 0.000032898 0.000072059 12 6 -0.000936708 0.002145603 0.000261262 13 1 0.000033148 -0.000263177 -0.000098191 14 1 0.000196299 -0.000237139 0.000171976 15 1 0.000605359 -0.000381876 -0.000334338 16 35 -0.000209742 -0.000360472 0.000237703 17 1 0.000058910 -0.000079179 0.000105673 18 1 -0.000007659 0.000024031 -0.000022395 19 1 0.000009629 0.000084489 -0.000051745 20 1 -0.000017838 0.000047993 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145603 RMS 0.000456379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207377 RMS 0.000270150 Search for a local minimum. Step number 19 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -3.75D-05 DEPred=-1.63D-05 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 4.0111D+00 1.8175D-01 Trust test= 2.31D+00 RLast= 6.06D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00261 0.00311 0.00376 0.00954 Eigenvalues --- 0.03526 0.04551 0.05183 0.05396 0.05409 Eigenvalues --- 0.05465 0.05599 0.05617 0.07609 0.07913 Eigenvalues --- 0.08248 0.09304 0.09407 0.10437 0.11771 Eigenvalues --- 0.14066 0.14824 0.15972 0.15992 0.16000 Eigenvalues --- 0.16006 0.16023 0.16270 0.16327 0.16400 Eigenvalues --- 0.17629 0.19153 0.19835 0.22294 0.25712 Eigenvalues --- 0.28246 0.29101 0.30980 0.33688 0.34735 Eigenvalues --- 0.34747 0.34804 0.34807 0.34813 0.34816 Eigenvalues --- 0.34822 0.34825 0.34868 0.34977 0.35065 Eigenvalues --- 0.35322 0.42130 0.59682 1.68594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-8.35681204D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.19290 -0.07087 -2.00000 0.72332 0.28780 RFO-DIIS coefs: -0.19325 0.06009 Iteration 1 RMS(Cart)= 0.02590074 RMS(Int)= 0.00032815 Iteration 2 RMS(Cart)= 0.00039796 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87764 -0.00009 0.00119 -0.00062 0.00057 2.87821 R2 2.06594 0.00001 0.00034 -0.00005 0.00028 2.06622 R3 2.06553 0.00010 0.00041 -0.00005 0.00036 2.06589 R4 2.07606 -0.00005 -0.00021 -0.00000 -0.00021 2.07584 R5 2.90950 -0.00005 0.00365 -0.00130 0.00235 2.91185 R6 3.81353 -0.00005 -0.00930 0.00243 -0.00687 3.80665 R7 2.06385 0.00009 0.00049 -0.00005 0.00044 2.06428 R8 2.90199 -0.00031 -0.00044 -0.00056 -0.00100 2.90099 R9 2.08599 0.00009 -0.00038 0.00038 -0.00000 2.08599 R10 2.93164 -0.00076 0.00437 0.00009 0.00446 2.93610 R11 2.07100 -0.00002 0.00030 -0.00011 0.00019 2.07119 R12 2.06641 0.00004 -0.00017 0.00004 -0.00013 2.06628 R13 2.07200 0.00006 0.00022 0.00008 0.00030 2.07230 R14 2.07656 -0.00002 0.00009 -0.00000 0.00009 2.07664 R15 2.07361 -0.00007 -0.00051 0.00012 -0.00038 2.07323 R16 2.89573 0.00121 -0.00516 0.00106 -0.00410 2.89163 R17 2.07099 -0.00014 0.00111 -0.00068 0.00043 2.07142 R18 2.07223 -0.00012 0.00009 -0.00022 -0.00013 2.07210 R19 2.06522 -0.00059 0.00022 -0.00062 -0.00040 2.06482 A1 1.93208 0.00002 0.00015 0.00016 0.00031 1.93238 A2 1.95311 -0.00001 -0.00018 -0.00006 -0.00024 1.95288 A3 1.91170 0.00002 0.00070 -0.00022 0.00048 1.91218 A4 1.88495 -0.00002 -0.00085 0.00029 -0.00056 1.88439 A5 1.89036 -0.00000 0.00008 -0.00000 0.00008 1.89044 A6 1.89004 -0.00001 0.00009 -0.00017 -0.00008 1.88996 A7 2.02464 -0.00037 -0.00381 0.00014 -0.00368 2.02096 A8 1.87915 0.00008 0.00157 0.00026 0.00184 1.88099 A9 1.91785 0.00032 -0.00134 0.00058 -0.00079 1.91706 A10 1.97042 0.00037 0.00262 -0.00039 0.00223 1.97265 A11 1.88929 -0.00012 -0.00271 0.00039 -0.00233 1.88695 A12 1.76459 -0.00026 0.00476 -0.00112 0.00364 1.76822 A13 1.95477 -0.00048 -0.00117 0.00140 0.00023 1.95500 A14 1.78027 -0.00015 -0.00032 -0.00030 -0.00062 1.77965 A15 2.03644 0.00084 -0.00101 0.00100 -0.00000 2.03644 A16 1.86297 0.00025 0.00131 -0.00052 0.00079 1.86376 A17 1.96936 -0.00014 0.00173 -0.00075 0.00099 1.97034 A18 1.83635 -0.00035 -0.00048 -0.00117 -0.00165 1.83469 A19 1.93022 0.00005 0.00087 -0.00004 0.00083 1.93105 A20 1.94303 0.00014 0.00165 0.00018 0.00183 1.94486 A21 1.93575 -0.00002 -0.00128 0.00057 -0.00071 1.93504 A22 1.89240 -0.00009 -0.00023 -0.00034 -0.00057 1.89183 A23 1.88236 -0.00003 -0.00069 -0.00009 -0.00078 1.88158 A24 1.87796 -0.00006 -0.00041 -0.00032 -0.00072 1.87724 A25 1.85856 -0.00045 -0.00524 -0.00022 -0.00548 1.85309 A26 1.90228 -0.00004 -0.00094 0.00062 -0.00032 1.90196 A27 2.05311 0.00073 -0.00099 0.00049 -0.00052 2.05259 A28 1.83920 0.00010 0.00626 -0.00233 0.00394 1.84314 A29 1.89026 0.00000 -0.00266 0.00213 -0.00055 1.88970 A30 1.90823 -0.00039 0.00421 -0.00099 0.00322 1.91145 A31 1.94930 -0.00020 -0.00158 -0.00028 -0.00185 1.94744 A32 1.91884 -0.00018 0.00252 -0.00110 0.00142 1.92026 A33 1.95770 -0.00043 0.00500 -0.00290 0.00210 1.95981 A34 1.87337 0.00015 -0.00467 0.00180 -0.00287 1.87050 A35 1.87456 0.00043 -0.00512 0.00278 -0.00233 1.87223 A36 1.88685 0.00028 0.00343 -0.00003 0.00339 1.89024 D1 3.01903 -0.00014 0.00303 0.00097 0.00401 3.02304 D2 -1.03768 0.00015 0.00498 0.00078 0.00575 -1.03193 D3 0.86955 0.00003 0.01066 -0.00013 0.01052 0.88007 D4 -1.16051 -0.00016 0.00193 0.00142 0.00335 -1.15716 D5 1.06596 0.00013 0.00388 0.00122 0.00510 1.07105 D6 2.97319 0.00001 0.00956 0.00031 0.00986 2.98305 D7 0.93570 -0.00016 0.00240 0.00102 0.00342 0.93912 D8 -3.12102 0.00012 0.00435 0.00082 0.00517 -3.11585 D9 -1.21378 0.00001 0.01003 -0.00009 0.00993 -1.20385 D10 -3.07805 -0.00016 -0.00950 -0.00315 -0.01266 -3.09071 D11 -1.09193 -0.00016 -0.00863 -0.00334 -0.01198 -1.10391 D12 0.89815 -0.00030 -0.00989 -0.00449 -0.01438 0.88377 D13 1.02469 -0.00029 -0.01078 -0.00328 -0.01407 1.01062 D14 3.01081 -0.00028 -0.00991 -0.00348 -0.01339 2.99742 D15 -1.28230 -0.00042 -0.01117 -0.00462 -0.01579 -1.29809 D16 -0.91370 -0.00010 -0.01628 -0.00196 -0.01824 -0.93194 D17 1.07242 -0.00009 -0.01541 -0.00215 -0.01756 1.05486 D18 3.06250 -0.00023 -0.01667 -0.00330 -0.01996 3.04254 D19 3.05276 -0.00029 -0.00151 -0.00118 -0.00268 3.05008 D20 -1.12538 -0.00028 -0.00011 -0.00151 -0.00162 -1.12700 D21 0.96515 -0.00028 -0.00038 -0.00141 -0.00179 0.96336 D22 1.11828 -0.00002 -0.00129 -0.00120 -0.00250 1.11578 D23 -3.05986 -0.00001 0.00010 -0.00154 -0.00143 -3.06130 D24 -0.96934 -0.00001 -0.00017 -0.00143 -0.00160 -0.97094 D25 -0.89040 0.00033 -0.00243 0.00092 -0.00150 -0.89190 D26 1.21465 0.00034 -0.00103 0.00059 -0.00044 1.21421 D27 -2.97801 0.00034 -0.00130 0.00069 -0.00061 -2.97862 D28 -2.79690 -0.00002 -0.03529 -0.00190 -0.03718 -2.83408 D29 -0.82073 -0.00015 -0.03111 -0.00441 -0.03552 -0.85625 D30 1.36317 -0.00015 -0.02693 -0.00484 -0.03177 1.33140 D31 1.18598 -0.00000 -0.03434 -0.00424 -0.03857 1.14741 D32 -3.12103 -0.00014 -0.03015 -0.00675 -0.03690 3.12525 D33 -0.93713 -0.00013 -0.02597 -0.00718 -0.03316 -0.97029 D34 -0.83864 -0.00001 -0.03651 -0.00253 -0.03902 -0.87766 D35 1.13753 -0.00015 -0.03232 -0.00504 -0.03736 1.10017 D36 -2.96175 -0.00014 -0.02814 -0.00547 -0.03361 -2.99536 D37 1.06832 -0.00017 -0.01528 -0.00398 -0.01926 1.04906 D38 -3.13724 -0.00023 -0.02046 -0.00263 -0.02309 3.12286 D39 -1.03722 -0.00028 -0.01110 -0.00533 -0.01642 -1.05364 D40 -1.03838 -0.00008 -0.00548 -0.00574 -0.01121 -1.04959 D41 1.03925 -0.00014 -0.01066 -0.00438 -0.01504 1.02421 D42 3.13927 -0.00019 -0.00130 -0.00708 -0.00838 3.13089 D43 -3.03391 0.00000 -0.01364 -0.00361 -0.01726 -3.05117 D44 -0.95628 -0.00005 -0.01882 -0.00226 -0.02109 -0.97737 D45 1.14374 -0.00010 -0.00946 -0.00496 -0.01442 1.12932 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.129033 0.001800 NO RMS Displacement 0.025931 0.001200 NO Predicted change in Energy=-4.200746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187597 -0.515110 -0.021133 2 6 0 -0.123406 -0.347821 1.491371 3 6 0 1.277733 -0.090249 2.078559 4 6 0 1.252881 -0.006797 3.611228 5 1 0 2.269873 0.083507 4.009787 6 1 0 0.669980 0.851982 3.955197 7 1 0 0.801759 -0.907651 4.044256 8 1 0 1.809637 -1.021917 1.818617 9 6 0 2.109794 1.047392 1.424735 10 1 0 3.151608 0.879839 1.731587 11 1 0 2.098355 0.916927 0.335477 12 6 0 1.733763 2.489706 1.770851 13 1 0 1.823110 2.682684 2.846175 14 1 0 2.408591 3.186608 1.259713 15 1 0 0.708019 2.731250 1.482050 16 35 0 -1.466801 1.060078 2.011844 17 1 0 -0.539231 -1.231842 1.980120 18 1 0 -1.192127 -0.811378 -0.335237 19 1 0 0.070622 0.409147 -0.544781 20 1 0 0.516921 -1.297360 -0.334849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523081 0.000000 3 C 2.595459 1.540884 0.000000 4 C 3.940483 2.550344 1.535140 0.000000 5 H 4.758762 3.500892 2.178112 1.096028 0.000000 6 H 4.291339 2.852968 2.186078 1.093431 1.775723 7 H 4.202416 2.772465 2.181436 1.096614 1.771706 8 H 2.762332 2.073199 1.103856 2.133987 2.497000 9 C 3.132084 2.634054 1.553717 2.574172 2.763547 10 H 4.020970 3.505791 2.138426 2.815019 2.569395 11 H 2.720933 2.805691 2.173973 3.506941 3.771546 12 C 3.991461 3.402756 2.637957 3.138592 3.330171 13 H 4.742392 3.848165 2.928451 2.853730 2.882588 14 H 4.699306 4.353948 3.561901 4.130753 4.148660 15 H 3.687891 3.189362 2.939600 3.511007 3.979872 16 Br 2.872382 2.014393 2.976604 3.330603 4.348356 17 H 2.154614 1.092372 2.148088 2.715311 3.706853 18 H 1.093397 2.166460 3.527981 4.711687 5.627210 19 H 1.093222 2.180954 2.930602 4.340870 5.068218 20 H 1.098489 2.155626 2.803656 4.216481 4.884209 6 7 8 9 10 6 H 0.000000 7 H 1.766807 0.000000 8 H 3.061911 2.445883 0.000000 9 C 2.917960 3.520658 2.127740 0.000000 10 H 3.332221 3.750379 2.329192 1.098913 0.000000 11 H 3.891896 4.331892 2.458084 1.097104 1.749240 12 C 2.930041 4.192736 3.512768 1.530185 2.145577 13 H 2.431277 3.920340 3.844493 2.185603 2.501493 14 H 3.967226 5.205626 4.287517 2.166278 2.468992 15 H 3.106372 4.451436 3.925952 2.191720 3.075893 16 Br 2.895817 3.626158 3.886784 3.624484 4.630413 17 H 3.115356 2.482743 2.363754 3.538458 4.259490 18 H 4.964075 4.812983 3.700541 4.177943 5.099020 19 H 4.561265 4.829883 3.264624 2.905955 3.859518 20 H 4.800791 4.405628 2.526736 3.336351 3.993986 11 12 13 14 15 11 H 0.000000 12 C 2.160293 0.000000 13 H 3.081763 1.096149 0.000000 14 H 2.470205 1.096507 1.764536 0.000000 15 H 2.557232 1.092658 1.762561 1.774467 0.000000 16 Br 3.942212 3.513620 3.761976 4.484026 2.793444 17 H 3.778745 4.365801 4.653409 5.360162 4.184471 18 H 3.776793 4.888108 5.605489 5.611856 4.411723 19 H 2.268126 3.529436 4.442833 4.054207 3.147456 20 H 2.802381 4.500728 5.259828 5.121232 4.423498 16 17 18 19 20 16 Br 0.000000 17 H 2.472709 0.000000 18 H 3.014396 2.442118 0.000000 19 H 3.053475 3.072439 1.768650 0.000000 20 H 3.872936 2.545354 1.776802 1.776350 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.406037 2.127708 0.547036 2 6 0 -0.197239 0.998495 -0.453493 3 6 0 1.261552 0.547659 -0.660854 4 6 0 1.379862 -0.541619 -1.736089 5 1 0 2.431882 -0.779104 -1.931367 6 1 0 0.869481 -1.459752 -1.432553 7 1 0 0.930285 -0.209654 -2.679616 8 1 0 1.725589 1.458510 -1.077410 9 6 0 2.080591 0.224709 0.619348 10 1 0 3.137481 0.241019 0.318805 11 1 0 1.964387 1.048572 1.334458 12 6 0 1.802210 -1.105591 1.322394 13 1 0 1.997440 -1.958883 0.662605 14 1 0 2.458158 -1.213874 2.194365 15 1 0 0.766244 -1.187014 1.660101 16 35 0 -1.423699 -0.514153 0.061745 17 1 0 -0.605885 1.284094 -1.425460 18 1 0 -1.447157 2.461707 0.541626 19 1 0 -0.155566 1.820957 1.566007 20 1 0 0.231496 2.980628 0.277300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0774006 1.1696140 1.0739021 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.7331534362 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.014484 -0.002064 0.005369 Ang= 1.79 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18945070 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0065 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 6 -0.000165101 0.000227747 0.000071594 2 6 0.001106246 -0.000725993 -0.000371133 3 6 0.000108677 0.001767453 -0.001144240 4 6 0.000178187 -0.000006046 -0.000177514 5 1 -0.000037303 0.000027775 -0.000074730 6 1 -0.000053977 0.000031154 0.000027405 7 1 -0.000008967 0.000035100 0.000023885 8 1 0.000053118 -0.000023074 -0.000028639 9 6 -0.000347006 -0.003761545 0.001425829 10 1 0.000112789 -0.000092004 -0.000527279 11 1 0.000114364 0.000077296 0.000006685 12 6 -0.000899273 0.002846343 0.001032329 13 1 -0.000058938 -0.000273187 -0.000145550 14 1 -0.000036583 -0.000197665 -0.000186087 15 1 0.000465340 -0.000224338 -0.000518850 16 35 -0.000455586 0.000114275 0.000411983 17 1 -0.000163653 0.000165177 0.000119961 18 1 0.000067958 -0.000024256 0.000011039 19 1 -0.000004640 0.000014031 0.000022321 20 1 0.000024350 0.000021757 0.000020992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761545 RMS 0.000755792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191946 RMS 0.000353647 Search for a local minimum. Step number 20 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -5.01D-05 DEPred=-4.20D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0111D+00 3.9194D-01 Trust test= 1.19D+00 RLast= 1.31D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00259 0.00301 0.00319 0.00855 Eigenvalues --- 0.03579 0.04492 0.05165 0.05393 0.05397 Eigenvalues --- 0.05459 0.05601 0.05605 0.07657 0.07986 Eigenvalues --- 0.08509 0.09388 0.09630 0.10483 0.11764 Eigenvalues --- 0.13704 0.15181 0.15800 0.15974 0.16000 Eigenvalues --- 0.16007 0.16024 0.16198 0.16286 0.16606 Eigenvalues --- 0.17211 0.19140 0.19845 0.22018 0.26142 Eigenvalues --- 0.28136 0.29140 0.30980 0.33771 0.34735 Eigenvalues --- 0.34753 0.34782 0.34808 0.34813 0.34816 Eigenvalues --- 0.34823 0.34834 0.34866 0.34977 0.35080 Eigenvalues --- 0.35324 0.41761 0.54898 1.72960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.01252673D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.42387 -2.00000 1.51744 0.23691 -0.27085 RFO-DIIS coefs: 0.09262 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02185350 RMS(Int)= 0.00018603 Iteration 2 RMS(Cart)= 0.00024127 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87821 -0.00015 -0.00029 0.00010 -0.00019 2.87802 R2 2.06622 -0.00006 -0.00013 0.00018 0.00005 2.06627 R3 2.06589 -0.00000 -0.00015 0.00028 0.00014 2.06603 R4 2.07584 -0.00001 0.00006 -0.00013 -0.00007 2.07577 R5 2.91185 -0.00044 -0.00096 0.00116 0.00019 2.91204 R6 3.80665 0.00049 0.00283 -0.00355 -0.00073 3.80592 R7 2.06428 -0.00002 -0.00016 0.00029 0.00013 2.06441 R8 2.90099 -0.00019 0.00016 -0.00083 -0.00067 2.90033 R9 2.08599 0.00005 0.00009 0.00013 0.00022 2.08621 R10 2.93610 -0.00199 -0.00220 0.00255 0.00035 2.93645 R11 2.07119 -0.00006 -0.00009 0.00009 0.00000 2.07120 R12 2.06628 0.00006 0.00006 -0.00012 -0.00006 2.06622 R13 2.07230 -0.00002 -0.00011 0.00023 0.00012 2.07242 R14 2.07664 -0.00003 0.00000 -0.00001 -0.00000 2.07664 R15 2.07323 -0.00002 0.00015 -0.00023 -0.00008 2.07315 R16 2.89163 0.00219 0.00204 -0.00212 -0.00008 2.89156 R17 2.07142 -0.00020 -0.00029 0.00003 -0.00026 2.07116 R18 2.07210 -0.00006 -0.00001 -0.00022 -0.00022 2.07187 R19 2.06482 -0.00035 -0.00002 -0.00054 -0.00055 2.06427 A1 1.93238 0.00003 -0.00004 0.00041 0.00037 1.93275 A2 1.95288 -0.00003 0.00005 -0.00036 -0.00031 1.95256 A3 1.91218 -0.00004 -0.00025 0.00027 0.00002 1.91220 A4 1.88439 0.00002 0.00027 -0.00019 0.00008 1.88447 A5 1.89044 0.00000 -0.00005 0.00006 0.00001 1.89045 A6 1.88996 0.00002 0.00003 -0.00019 -0.00016 1.88980 A7 2.02096 0.00007 0.00151 -0.00281 -0.00129 2.01967 A8 1.88099 0.00007 -0.00056 0.00133 0.00076 1.88175 A9 1.91706 0.00015 0.00062 0.00028 0.00093 1.91798 A10 1.97265 -0.00002 -0.00097 0.00114 0.00017 1.97282 A11 1.88695 -0.00008 0.00079 -0.00130 -0.00049 1.88646 A12 1.76822 -0.00023 -0.00183 0.00198 0.00014 1.76837 A13 1.95500 -0.00025 0.00020 0.00082 0.00102 1.95603 A14 1.77965 -0.00008 0.00021 -0.00039 -0.00017 1.77948 A15 2.03644 0.00065 0.00056 0.00018 0.00074 2.03717 A16 1.86376 0.00017 -0.00035 0.00003 -0.00032 1.86343 A17 1.97034 -0.00027 -0.00088 0.00057 -0.00031 1.97003 A18 1.83469 -0.00023 0.00031 -0.00156 -0.00126 1.83344 A19 1.93105 -0.00008 -0.00048 0.00025 -0.00023 1.93082 A20 1.94486 0.00001 -0.00063 0.00180 0.00117 1.94603 A21 1.93504 0.00007 0.00052 -0.00032 0.00020 1.93524 A22 1.89183 0.00002 0.00015 -0.00041 -0.00026 1.89157 A23 1.88158 0.00003 0.00033 -0.00054 -0.00021 1.88136 A24 1.87724 -0.00004 0.00015 -0.00088 -0.00072 1.87652 A25 1.85309 -0.00016 0.00193 -0.00379 -0.00184 1.85125 A26 1.90196 -0.00001 0.00041 -0.00016 0.00025 1.90221 A27 2.05259 0.00048 -0.00005 -0.00006 -0.00010 2.05249 A28 1.84314 -0.00011 -0.00184 0.00221 0.00037 1.84351 A29 1.88970 0.00012 0.00086 0.00066 0.00154 1.89124 A30 1.91145 -0.00037 -0.00147 0.00128 -0.00018 1.91127 A31 1.94744 -0.00008 0.00046 -0.00129 -0.00083 1.94661 A32 1.92026 -0.00024 -0.00084 0.00054 -0.00029 1.91997 A33 1.95981 -0.00042 -0.00163 0.00035 -0.00127 1.95854 A34 1.87050 0.00029 0.00161 -0.00118 0.00043 1.87093 A35 1.87223 0.00041 0.00163 -0.00079 0.00084 1.87307 A36 1.89024 0.00010 -0.00110 0.00237 0.00128 1.89152 D1 3.02304 -0.00003 -0.00286 0.00359 0.00072 3.02377 D2 -1.03193 0.00006 -0.00349 0.00409 0.00060 -1.03133 D3 0.88007 -0.00010 -0.00559 0.00717 0.00159 0.88166 D4 -1.15716 -0.00001 -0.00251 0.00338 0.00086 -1.15630 D5 1.07105 0.00008 -0.00314 0.00388 0.00074 1.07180 D6 2.98305 -0.00008 -0.00524 0.00696 0.00173 2.98478 D7 0.93912 -0.00003 -0.00261 0.00309 0.00047 0.93959 D8 -3.11585 0.00006 -0.00323 0.00359 0.00035 -3.11550 D9 -1.20385 -0.00010 -0.00534 0.00667 0.00134 -1.20252 D10 -3.09071 -0.00021 0.00023 -0.01684 -0.01660 -3.10731 D11 -1.10391 -0.00015 0.00002 -0.01667 -0.01664 -1.12055 D12 0.88377 -0.00019 0.00079 -0.01873 -0.01794 0.86583 D13 1.01062 -0.00035 0.00059 -0.01731 -0.01671 0.99391 D14 2.99742 -0.00029 0.00038 -0.01714 -0.01676 2.98066 D15 -1.29809 -0.00033 0.00114 -0.01920 -0.01805 -1.31614 D16 -0.93194 -0.00002 0.00283 -0.01951 -0.01669 -0.94863 D17 1.05486 0.00004 0.00262 -0.01935 -0.01673 1.03812 D18 3.04254 -0.00000 0.00339 -0.02141 -0.01803 3.02451 D19 3.05008 -0.00016 -0.00079 -0.00433 -0.00512 3.04496 D20 -1.12700 -0.00019 -0.00135 -0.00347 -0.00482 -1.13182 D21 0.96336 -0.00018 -0.00123 -0.00360 -0.00483 0.95853 D22 1.11578 -0.00004 -0.00095 -0.00428 -0.00523 1.11056 D23 -3.06130 -0.00006 -0.00150 -0.00343 -0.00493 -3.06623 D24 -0.97094 -0.00006 -0.00138 -0.00355 -0.00493 -0.97588 D25 -0.89190 0.00027 -0.00064 -0.00271 -0.00335 -0.89525 D26 1.21421 0.00025 -0.00119 -0.00186 -0.00305 1.21116 D27 -2.97862 0.00025 -0.00107 -0.00198 -0.00305 -2.98168 D28 -2.83408 0.00008 0.01022 -0.03454 -0.02432 -2.85840 D29 -0.85625 -0.00012 0.00925 -0.03395 -0.02470 -0.88095 D30 1.33140 -0.00026 0.00756 -0.03237 -0.02481 1.30659 D31 1.14741 0.00009 0.01028 -0.03656 -0.02629 1.12113 D32 3.12525 -0.00012 0.00931 -0.03597 -0.02667 3.09858 D33 -0.97029 -0.00025 0.00761 -0.03440 -0.02678 -0.99706 D34 -0.87766 0.00015 0.01096 -0.03594 -0.02498 -0.90265 D35 1.10017 -0.00005 0.00999 -0.03536 -0.02536 1.07481 D36 -2.99536 -0.00019 0.00830 -0.03378 -0.02548 -3.02084 D37 1.04906 -0.00004 0.00733 -0.01468 -0.00735 1.04171 D38 3.12286 0.00011 0.00909 -0.01662 -0.00753 3.11533 D39 -1.05364 -0.00022 0.00605 -0.01300 -0.00695 -1.06060 D40 -1.04959 -0.00026 0.00409 -0.01017 -0.00608 -1.05567 D41 1.02421 -0.00010 0.00585 -0.01211 -0.00626 1.01795 D42 3.13089 -0.00043 0.00281 -0.00849 -0.00568 3.12521 D43 -3.05117 0.00000 0.00656 -0.01381 -0.00725 -3.05842 D44 -0.97737 0.00015 0.00832 -0.01575 -0.00743 -0.98480 D45 1.12932 -0.00017 0.00529 -0.01213 -0.00685 1.12246 Item Value Threshold Converged? Maximum Force 0.002192 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.098019 0.001800 NO RMS Displacement 0.021883 0.001200 NO Predicted change in Energy=-1.789113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187941 -0.493246 -0.017980 2 6 0 -0.122169 -0.348979 1.496727 3 6 0 1.279637 -0.094617 2.083993 4 6 0 1.256515 -0.011048 3.616328 5 1 0 2.274532 0.071683 4.013918 6 1 0 0.680267 0.851510 3.961949 7 1 0 0.799301 -0.908643 4.049896 8 1 0 1.809323 -1.027642 1.823888 9 6 0 2.115949 1.039914 1.429752 10 1 0 3.152436 0.882419 1.759138 11 1 0 2.126085 0.894343 0.342438 12 6 0 1.723158 2.484073 1.748285 13 1 0 1.783905 2.689745 2.823109 14 1 0 2.407300 3.178312 1.246238 15 1 0 0.703884 2.714620 1.430181 16 35 0 -1.469829 1.044801 2.042087 17 1 0 -0.532594 -1.242176 1.973357 18 1 0 -1.191790 -0.788160 -0.335605 19 1 0 0.066530 0.440009 -0.527462 20 1 0 0.518984 -1.267922 -0.344671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522982 0.000000 3 C 2.594413 1.540987 0.000000 4 C 3.940451 2.551015 1.534786 0.000000 5 H 4.758057 3.501054 2.177632 1.096029 0.000000 6 H 4.289754 2.856991 2.186577 1.093398 1.775531 7 H 4.206520 2.771462 2.181315 1.096678 1.771620 8 H 2.768956 2.073229 1.103974 2.133519 2.494226 9 C 3.123205 2.634896 1.553901 2.573764 2.764152 10 H 4.026005 3.508309 2.137172 2.800349 2.551871 11 H 2.722135 2.816536 2.174289 3.506315 3.765445 12 C 3.954291 3.390383 2.638002 3.151661 3.355105 13 H 4.700148 3.824428 2.924594 2.863847 2.917703 14 H 4.670530 4.347727 3.561674 4.136864 4.162790 15 H 3.630830 3.173709 2.941220 3.537500 4.015937 16 Br 2.872751 2.014008 2.976507 3.320542 4.342271 17 H 2.155250 1.092440 2.147862 2.723222 3.710804 18 H 1.093423 2.166658 3.527521 4.713371 5.627882 19 H 1.093294 2.180699 2.928677 4.334802 5.063108 20 H 1.098451 2.155523 2.802436 4.220568 4.886081 6 7 8 9 10 6 H 0.000000 7 H 1.766364 0.000000 8 H 3.062235 2.447328 0.000000 9 C 2.916968 3.520737 2.127005 0.000000 10 H 3.311337 3.740684 2.335910 1.098911 0.000000 11 H 3.897831 4.330861 2.447255 1.097062 1.749450 12 C 2.941631 4.202552 3.513585 1.530145 2.146683 13 H 2.427773 3.927193 3.849422 2.184866 2.504264 14 H 3.971365 5.210504 4.287342 2.165943 2.467675 15 H 3.143499 4.472141 3.921929 2.190563 3.075806 16 Br 2.888970 3.605023 3.885289 3.637689 4.633763 17 H 3.131940 2.489418 2.356468 3.538109 4.259018 18 H 4.966093 4.817839 3.705056 4.171267 5.104025 19 H 4.549815 4.827838 3.274168 2.896669 3.866145 20 H 4.802602 4.418130 2.534829 3.320388 3.998130 11 12 13 14 15 11 H 0.000000 12 C 2.160093 0.000000 13 H 3.081280 1.096009 0.000000 14 H 2.472337 1.096389 1.764607 0.000000 15 H 2.553282 1.092365 1.762757 1.774956 0.000000 16 Br 3.980207 3.514682 3.728623 4.496373 2.808515 17 H 3.780632 4.361651 4.642009 5.358394 4.180927 18 H 3.781382 4.852528 5.561299 5.584672 4.356724 19 H 2.281428 3.478741 4.386002 4.015410 3.067970 20 H 2.780338 4.461835 5.224747 5.085835 4.364050 16 17 18 19 20 16 Br 0.000000 17 H 2.472528 0.000000 18 H 3.015040 2.443763 0.000000 19 H 3.054301 3.072912 1.768778 0.000000 20 H 3.873071 2.545532 1.776796 1.776276 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.373085 2.139188 0.492213 2 6 0 -0.188582 0.983425 -0.482284 3 6 0 1.262784 0.509019 -0.689929 4 6 0 1.357389 -0.623359 -1.721597 5 1 0 2.404800 -0.875244 -1.923500 6 1 0 0.846619 -1.525580 -1.374277 7 1 0 0.894986 -0.326976 -2.670830 8 1 0 1.730455 1.397637 -1.148622 9 6 0 2.096790 0.230175 0.591200 10 1 0 3.147051 0.198124 0.269440 11 1 0 2.019651 1.094440 1.262497 12 6 0 1.792144 -1.050921 1.370513 13 1 0 1.941595 -1.943239 0.751910 14 1 0 2.466666 -1.136100 2.230649 15 1 0 0.763057 -1.077208 1.735959 16 35 0 -1.429863 -0.499967 0.078959 17 1 0 -0.600974 1.250480 -1.458010 18 1 0 -1.409686 2.487063 0.488481 19 1 0 -0.116762 1.853655 1.515962 20 1 0 0.273117 2.976643 0.196095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0829258 1.1660811 1.0765669 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.8266237497 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999819 0.018239 -0.002369 0.004902 Ang= 2.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18948558 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0065 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 6 -0.000293168 0.000228938 0.000047428 2 6 0.001308165 -0.000743932 -0.000414673 3 6 0.000292368 0.001744518 -0.001364967 4 6 0.000180883 -0.000074039 0.000094141 5 1 -0.000015320 0.000011167 -0.000105549 6 1 -0.000062450 0.000044905 -0.000035893 7 1 -0.000003033 0.000059233 0.000007391 8 1 0.000058365 0.000019315 0.000013301 9 6 -0.000494950 -0.003929962 0.001671583 10 1 0.000164511 0.000000607 -0.000595235 11 1 0.000068429 0.000033357 -0.000034452 12 6 -0.000627174 0.002404167 0.001015327 13 1 -0.000166879 -0.000160387 -0.000098174 14 1 -0.000093220 -0.000098196 -0.000252766 15 1 0.000199424 0.000016171 -0.000434707 16 35 -0.000420047 0.000278580 0.000335021 17 1 -0.000206858 0.000231649 0.000077329 18 1 0.000076727 -0.000035063 0.000019374 19 1 -0.000005020 -0.000026123 0.000039081 20 1 0.000039247 -0.000004904 0.000016441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929962 RMS 0.000759096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311881 RMS 0.000353398 Search for a local minimum. Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -3.49D-05 DEPred=-1.79D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 4.0111D+00 2.8663D-01 Trust test= 1.95D+00 RLast= 9.55D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00173 0.00238 0.00272 0.00304 0.00784 Eigenvalues --- 0.03560 0.04518 0.05163 0.05385 0.05398 Eigenvalues --- 0.05444 0.05580 0.05607 0.07680 0.07963 Eigenvalues --- 0.08096 0.09269 0.09601 0.10024 0.11786 Eigenvalues --- 0.13569 0.15135 0.15822 0.15976 0.16001 Eigenvalues --- 0.16007 0.16038 0.16112 0.16288 0.16747 Eigenvalues --- 0.17338 0.19206 0.19822 0.21088 0.26503 Eigenvalues --- 0.28091 0.29088 0.30805 0.33103 0.34635 Eigenvalues --- 0.34744 0.34799 0.34810 0.34813 0.34816 Eigenvalues --- 0.34823 0.34843 0.34889 0.34918 0.35080 Eigenvalues --- 0.35305 0.38229 0.52101 1.66215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.72133238D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.05881 0.70359 -2.00000 1.23759 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02897513 RMS(Int)= 0.00034392 Iteration 2 RMS(Cart)= 0.00043745 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87802 -0.00013 -0.00004 -0.00060 -0.00063 2.87738 R2 2.06627 -0.00007 0.00003 -0.00008 -0.00006 2.06621 R3 2.06603 -0.00004 0.00005 0.00001 0.00007 2.06609 R4 2.07577 0.00002 -0.00005 0.00007 0.00001 2.07578 R5 2.91204 -0.00049 0.00008 -0.00093 -0.00085 2.91120 R6 3.80592 0.00057 -0.00062 0.00267 0.00205 3.80797 R7 2.06441 -0.00008 0.00009 -0.00014 -0.00005 2.06436 R8 2.90033 -0.00004 -0.00049 -0.00010 -0.00059 2.89974 R9 2.08621 0.00001 0.00018 0.00015 0.00033 2.08654 R10 2.93645 -0.00231 -0.00005 -0.00127 -0.00132 2.93512 R11 2.07120 -0.00005 0.00001 -0.00008 -0.00008 2.07112 R12 2.06622 0.00006 0.00001 -0.00005 -0.00004 2.06619 R13 2.07242 -0.00004 0.00009 -0.00002 0.00006 2.07248 R14 2.07664 -0.00002 0.00003 -0.00008 -0.00005 2.07659 R15 2.07315 0.00003 -0.00005 0.00017 0.00012 2.07327 R16 2.89156 0.00226 0.00041 0.00039 0.00080 2.89235 R17 2.07116 -0.00014 -0.00015 -0.00046 -0.00061 2.07055 R18 2.07187 -0.00000 -0.00014 -0.00011 -0.00025 2.07163 R19 2.06427 -0.00006 -0.00034 -0.00019 -0.00053 2.06374 A1 1.93275 0.00002 0.00014 0.00041 0.00054 1.93330 A2 1.95256 -0.00002 -0.00001 -0.00039 -0.00039 1.95217 A3 1.91220 -0.00005 0.00001 -0.00021 -0.00020 1.91200 A4 1.88447 0.00002 -0.00006 0.00047 0.00041 1.88488 A5 1.89045 0.00000 -0.00002 -0.00004 -0.00005 1.89039 A6 1.88980 0.00002 -0.00007 -0.00024 -0.00031 1.88949 A7 2.01967 0.00027 -0.00042 0.00015 -0.00026 2.01940 A8 1.88175 0.00001 0.00040 0.00010 0.00050 1.88225 A9 1.91798 0.00001 0.00034 0.00136 0.00171 1.91970 A10 1.97282 -0.00017 0.00011 -0.00068 -0.00057 1.97225 A11 1.88646 -0.00004 -0.00039 0.00059 0.00021 1.88667 A12 1.76837 -0.00013 0.00001 -0.00170 -0.00170 1.76667 A13 1.95603 -0.00004 0.00042 0.00140 0.00182 1.95784 A14 1.77948 -0.00001 -0.00033 0.00068 0.00035 1.77983 A15 2.03717 0.00028 0.00070 0.00031 0.00101 2.03819 A16 1.86343 0.00007 -0.00004 -0.00095 -0.00100 1.86243 A17 1.97003 -0.00020 -0.00030 -0.00059 -0.00090 1.96913 A18 1.83344 -0.00008 -0.00062 -0.00107 -0.00170 1.83174 A19 1.93082 -0.00012 -0.00002 -0.00085 -0.00087 1.92995 A20 1.94603 -0.00008 0.00048 0.00060 0.00108 1.94711 A21 1.93524 0.00008 0.00013 0.00044 0.00057 1.93581 A22 1.89157 0.00008 -0.00021 0.00024 0.00003 1.89160 A23 1.88136 0.00004 -0.00013 0.00017 0.00004 1.88141 A24 1.87652 -0.00000 -0.00029 -0.00060 -0.00090 1.87562 A25 1.85125 0.00007 -0.00088 0.00039 -0.00048 1.85076 A26 1.90221 -0.00001 0.00044 -0.00039 0.00005 1.90227 A27 2.05249 0.00019 -0.00038 0.00074 0.00036 2.05285 A28 1.84351 -0.00015 0.00001 -0.00118 -0.00117 1.84233 A29 1.89124 0.00010 0.00070 0.00233 0.00304 1.89428 A30 1.91127 -0.00023 0.00010 -0.00198 -0.00188 1.90939 A31 1.94661 0.00004 -0.00062 0.00056 -0.00007 1.94654 A32 1.91997 -0.00018 -0.00023 -0.00096 -0.00118 1.91878 A33 1.95854 -0.00017 -0.00100 -0.00136 -0.00235 1.95619 A34 1.87093 0.00023 0.00029 0.00166 0.00195 1.87288 A35 1.87307 0.00017 0.00084 0.00084 0.00167 1.87474 A36 1.89152 -0.00006 0.00082 -0.00059 0.00023 1.89176 D1 3.02377 0.00003 -0.00060 0.00045 -0.00016 3.02361 D2 -1.03133 0.00001 -0.00044 -0.00026 -0.00071 -1.03203 D3 0.88166 -0.00013 -0.00008 -0.00155 -0.00163 0.88003 D4 -1.15630 0.00006 -0.00059 0.00106 0.00047 -1.15582 D5 1.07180 0.00004 -0.00043 0.00035 -0.00008 1.07172 D6 2.98478 -0.00010 -0.00006 -0.00093 -0.00099 2.98378 D7 0.93959 0.00004 -0.00067 0.00037 -0.00030 0.93929 D8 -3.11550 0.00002 -0.00051 -0.00034 -0.00085 -3.11635 D9 -1.20252 -0.00012 -0.00015 -0.00162 -0.00177 -1.20428 D10 -3.10731 -0.00015 -0.00685 -0.01602 -0.02286 -3.13017 D11 -1.12055 -0.00009 -0.00690 -0.01618 -0.02308 -1.14363 D12 0.86583 -0.00008 -0.00754 -0.01690 -0.02444 0.84138 D13 0.99391 -0.00024 -0.00713 -0.01570 -0.02283 0.97108 D14 2.98066 -0.00018 -0.00719 -0.01586 -0.02305 2.95761 D15 -1.31614 -0.00017 -0.00783 -0.01658 -0.02441 -1.34055 D16 -0.94863 0.00003 -0.00698 -0.01364 -0.02062 -0.96925 D17 1.03812 0.00008 -0.00703 -0.01380 -0.02084 1.01729 D18 3.02451 0.00010 -0.00767 -0.01452 -0.02220 3.00231 D19 3.04496 -0.00003 -0.00185 -0.00465 -0.00650 3.03846 D20 -1.13182 -0.00006 -0.00180 -0.00453 -0.00633 -1.13815 D21 0.95853 -0.00006 -0.00176 -0.00460 -0.00636 0.95217 D22 1.11056 -0.00003 -0.00164 -0.00559 -0.00723 1.10333 D23 -3.06623 -0.00006 -0.00158 -0.00547 -0.00706 -3.07328 D24 -0.97588 -0.00006 -0.00155 -0.00554 -0.00709 -0.98296 D25 -0.89525 0.00013 -0.00070 -0.00341 -0.00411 -0.89935 D26 1.21116 0.00011 -0.00065 -0.00329 -0.00394 1.20722 D27 -2.98168 0.00010 -0.00061 -0.00335 -0.00397 -2.98564 D28 -2.85840 0.00008 -0.00845 -0.01932 -0.02777 -2.88617 D29 -0.88095 -0.00007 -0.00867 -0.02067 -0.02934 -0.91029 D30 1.30659 -0.00024 -0.00844 -0.02316 -0.03160 1.27499 D31 1.12113 0.00007 -0.00949 -0.02112 -0.03061 1.09052 D32 3.09858 -0.00008 -0.00971 -0.02247 -0.03218 3.06640 D33 -0.99706 -0.00024 -0.00948 -0.02496 -0.03444 -1.03150 D34 -0.90265 0.00015 -0.00891 -0.01904 -0.02795 -0.93060 D35 1.07481 -0.00000 -0.00913 -0.02039 -0.02952 1.04529 D36 -3.02084 -0.00017 -0.00890 -0.02288 -0.03178 -3.05262 D37 1.04171 0.00001 -0.00137 -0.01240 -0.01377 1.02794 D38 3.11533 0.00021 -0.00156 -0.01060 -0.01215 3.10317 D39 -1.06060 -0.00011 -0.00130 -0.01292 -0.01423 -1.07482 D40 -1.05567 -0.00029 -0.00052 -0.01529 -0.01581 -1.07147 D41 1.01795 -0.00010 -0.00070 -0.01349 -0.01419 1.00376 D42 3.12521 -0.00042 -0.00045 -0.01581 -0.01627 3.10895 D43 -3.05842 -0.00005 -0.00097 -0.01410 -0.01507 -3.07349 D44 -0.98480 0.00015 -0.00115 -0.01230 -0.01345 -0.99826 D45 1.12246 -0.00017 -0.00090 -0.01462 -0.01553 1.10693 Item Value Threshold Converged? Maximum Force 0.002312 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.135076 0.001800 NO RMS Displacement 0.029033 0.001200 NO Predicted change in Energy=-2.896497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188634 -0.464313 -0.013715 2 6 0 -0.119388 -0.351173 1.503142 3 6 0 1.282264 -0.100417 2.091151 4 6 0 1.261106 -0.016308 3.623173 5 1 0 2.280454 0.057180 4.019054 6 1 0 0.693114 0.851141 3.970156 7 1 0 0.796263 -0.909453 4.057900 8 1 0 1.810085 -1.034905 1.831770 9 6 0 2.123530 1.029708 1.437298 10 1 0 3.153563 0.885456 1.791939 11 1 0 2.159968 0.865987 0.353070 12 6 0 1.709903 2.476064 1.719434 13 1 0 1.728864 2.697697 2.792304 14 1 0 2.407758 3.166429 1.231404 15 1 0 0.702130 2.692669 1.358702 16 35 0 -1.473775 1.023902 2.082277 17 1 0 -0.523933 -1.255266 1.963926 18 1 0 -1.191312 -0.758945 -0.335177 19 1 0 0.059129 0.480981 -0.504021 20 1 0 0.522397 -1.227439 -0.358220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522646 0.000000 3 C 2.593535 1.540539 0.000000 4 C 3.940737 2.551946 1.534474 0.000000 5 H 4.757265 3.500829 2.176701 1.095989 0.000000 6 H 4.287088 2.862145 2.187056 1.093380 1.775503 7 H 4.212626 2.770718 2.181476 1.096710 1.771640 8 H 2.779616 2.073246 1.104147 2.132614 2.489600 9 C 3.111855 2.634739 1.553201 2.572153 2.763313 10 H 4.031445 3.510679 2.136173 2.783522 2.531483 11 H 2.723997 2.828358 2.173759 3.504279 3.756078 12 C 3.905645 3.374367 2.638049 3.168211 3.385968 13 H 4.642073 3.791250 2.918990 2.876624 2.963359 14 H 4.633990 4.339797 3.560644 4.143090 4.177874 15 H 3.555774 3.156063 2.945227 3.574751 4.063789 16 Br 2.873944 2.015092 2.976562 3.306958 4.333577 17 H 2.156177 1.092412 2.147606 2.733950 3.716268 18 H 1.093393 2.166730 3.526940 4.715336 5.628370 19 H 1.093329 2.180150 2.927286 4.327329 5.056886 20 H 1.098458 2.155086 2.801249 4.226584 4.888919 6 7 8 9 10 6 H 0.000000 7 H 1.765794 0.000000 8 H 3.062268 2.449332 0.000000 9 C 2.914334 3.519877 2.125201 0.000000 10 H 3.286277 3.730032 2.343994 1.098884 0.000000 11 H 3.903228 4.328700 2.433590 1.097125 1.748701 12 C 2.956346 4.214841 3.514194 1.530567 2.149290 13 H 2.422784 3.934845 3.855066 2.184946 2.512910 14 H 3.975088 5.215248 4.285891 2.165354 2.464400 15 H 3.195465 4.502201 3.917418 2.189063 3.076238 16 Br 2.879122 3.576873 3.883964 3.654673 4.638505 17 H 3.153270 2.499446 2.348119 3.536595 4.258668 18 H 4.967830 4.824130 3.712168 4.162827 5.109464 19 H 4.534006 4.825743 3.289328 2.886447 3.874346 20 H 4.804630 4.436015 2.547796 3.298822 4.001318 11 12 13 14 15 11 H 0.000000 12 C 2.159134 0.000000 13 H 3.080726 1.095687 0.000000 14 H 2.474855 1.096257 1.765507 0.000000 15 H 2.544279 1.092085 1.763355 1.774773 0.000000 16 Br 4.027305 3.517987 3.682747 4.514499 2.836002 17 H 3.781257 4.355758 4.624632 5.355632 4.178005 18 H 3.787501 4.806637 5.500631 5.551220 4.285789 19 H 2.301383 3.413087 4.309014 3.967290 2.962221 20 H 2.751364 4.409394 5.175717 5.038608 4.283383 16 17 18 19 20 16 Br 0.000000 17 H 2.472007 0.000000 18 H 3.017021 2.444914 0.000000 19 H 3.055077 3.073318 1.769047 0.000000 20 H 3.874179 2.547144 1.776743 1.776113 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.329929 2.155191 0.401965 2 6 0 -0.176391 0.958743 -0.527222 3 6 0 1.263673 0.450180 -0.729314 4 6 0 1.326561 -0.744292 -1.690508 5 1 0 2.367491 -1.017984 -1.897265 6 1 0 0.815421 -1.618739 -1.278734 7 1 0 0.847153 -0.502858 -2.646882 8 1 0 1.736445 1.301595 -1.249621 9 6 0 2.117340 0.238859 0.550932 10 1 0 3.157396 0.141692 0.209773 11 1 0 2.089763 1.155136 1.153725 12 6 0 1.781724 -0.963027 1.437197 13 1 0 1.866469 -1.905735 0.885247 14 1 0 2.482082 -1.013889 2.279036 15 1 0 0.766672 -0.908077 1.836323 16 35 0 -1.438084 -0.479800 0.104696 17 1 0 -0.594744 1.192229 -1.508970 18 1 0 -1.359842 2.522249 0.394521 19 1 0 -0.067772 1.905512 1.433616 20 1 0 0.328542 2.967931 0.066584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0904329 1.1614494 1.0794300 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.8958056536 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999577 0.028200 -0.003049 0.006496 Ang= 3.33 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18952293 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0065 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 6 -0.000308590 0.000151196 0.000005255 2 6 0.001035075 -0.000525112 -0.000254391 3 6 0.000706149 0.001420150 -0.001300218 4 6 0.000115005 -0.000142222 0.000369466 5 1 0.000007258 -0.000013734 -0.000098461 6 1 -0.000045430 0.000057972 -0.000096559 7 1 -0.000001308 0.000066247 -0.000012504 8 1 0.000004467 0.000033994 0.000036648 9 6 -0.000578672 -0.003599605 0.001405489 10 1 0.000150774 0.000147978 -0.000451660 11 1 -0.000020359 -0.000040583 -0.000076485 12 6 -0.000269876 0.001586637 0.000793914 13 1 -0.000249087 0.000019293 -0.000027585 14 1 -0.000121399 0.000053842 -0.000221539 15 1 -0.000185515 0.000282758 -0.000241162 16 35 -0.000161587 0.000392595 0.000080051 17 1 -0.000181812 0.000214097 0.000013721 18 1 0.000055330 -0.000029150 0.000024566 19 1 0.000010071 -0.000045404 0.000046710 20 1 0.000039506 -0.000030948 0.000004746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599605 RMS 0.000648868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317996 RMS 0.000344887 Search for a local minimum. Step number 22 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -3.73D-05 DEPred=-2.90D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 4.0111D+00 3.7227D-01 Trust test= 1.29D+00 RLast= 1.24D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00185 0.00241 0.00275 0.00315 0.00795 Eigenvalues --- 0.03495 0.04570 0.05183 0.05365 0.05398 Eigenvalues --- 0.05403 0.05539 0.05608 0.06656 0.07696 Eigenvalues --- 0.08075 0.09094 0.09466 0.10101 0.11797 Eigenvalues --- 0.13771 0.14847 0.15903 0.15984 0.16001 Eigenvalues --- 0.16007 0.16068 0.16099 0.16294 0.16612 Eigenvalues --- 0.17967 0.19223 0.19837 0.21005 0.26265 Eigenvalues --- 0.28235 0.29110 0.30633 0.32453 0.34603 Eigenvalues --- 0.34744 0.34802 0.34811 0.34813 0.34816 Eigenvalues --- 0.34824 0.34838 0.34873 0.34931 0.35074 Eigenvalues --- 0.35295 0.37619 0.53050 1.57017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.85878755D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74462 -2.00000 1.24249 0.01289 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00230817 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87738 -0.00007 -0.00024 -0.00039 -0.00063 2.87675 R2 2.06621 -0.00005 -0.00011 -0.00007 -0.00018 2.06604 R3 2.06609 -0.00006 -0.00013 0.00003 -0.00009 2.06600 R4 2.07578 0.00004 0.00010 0.00003 0.00013 2.07592 R5 2.91120 -0.00043 -0.00090 -0.00081 -0.00171 2.90948 R6 3.80797 0.00040 0.00253 0.00191 0.00443 3.81241 R7 2.06436 -0.00010 -0.00021 -0.00004 -0.00025 2.06411 R8 2.89974 0.00016 0.00041 -0.00001 0.00040 2.90014 R9 2.08654 -0.00003 -0.00003 0.00014 0.00011 2.08664 R10 2.93512 -0.00232 -0.00148 -0.00170 -0.00318 2.93194 R11 2.07112 -0.00003 -0.00006 -0.00008 -0.00015 2.07097 R12 2.06619 0.00004 0.00005 0.00006 0.00011 2.06630 R13 2.07248 -0.00006 -0.00011 -0.00002 -0.00013 2.07235 R14 2.07659 -0.00002 -0.00003 -0.00012 -0.00015 2.07644 R15 2.07327 0.00008 0.00019 0.00013 0.00033 2.07359 R16 2.89235 0.00212 0.00074 0.00141 0.00215 2.89450 R17 2.07055 -0.00003 -0.00013 -0.00029 -0.00042 2.07013 R18 2.07163 0.00005 0.00010 -0.00007 0.00003 2.07165 R19 2.06374 0.00031 0.00031 -0.00019 0.00011 2.06386 A1 1.93330 0.00001 -0.00007 0.00006 -0.00001 1.93329 A2 1.95217 -0.00003 0.00010 -0.00032 -0.00022 1.95196 A3 1.91200 -0.00003 -0.00018 0.00002 -0.00016 1.91183 A4 1.88488 0.00003 0.00022 0.00025 0.00047 1.88535 A5 1.89039 0.00000 -0.00005 0.00009 0.00004 1.89043 A6 1.88949 0.00002 -0.00003 -0.00008 -0.00011 1.88938 A7 2.01940 0.00036 0.00147 0.00015 0.00162 2.02102 A8 1.88225 -0.00007 -0.00061 -0.00080 -0.00141 1.88085 A9 1.91970 -0.00014 0.00012 0.00121 0.00133 1.92102 A10 1.97225 -0.00030 -0.00066 -0.00078 -0.00144 1.97081 A11 1.88667 0.00005 0.00080 0.00104 0.00184 1.88851 A12 1.76667 0.00006 -0.00149 -0.00089 -0.00237 1.76430 A13 1.95784 0.00026 0.00007 0.00028 0.00035 1.95820 A14 1.77983 0.00008 0.00048 0.00019 0.00067 1.78050 A15 2.03819 -0.00037 -0.00017 -0.00000 -0.00017 2.03801 A16 1.86243 -0.00011 -0.00035 -0.00049 -0.00083 1.86160 A17 1.96913 -0.00001 -0.00029 -0.00027 -0.00055 1.96858 A18 1.83174 0.00016 0.00034 0.00027 0.00061 1.83235 A19 1.92995 -0.00011 -0.00036 -0.00043 -0.00079 1.92916 A20 1.94711 -0.00015 -0.00069 -0.00011 -0.00080 1.94630 A21 1.93581 0.00007 0.00018 0.00024 0.00043 1.93624 A22 1.89160 0.00012 0.00036 0.00017 0.00053 1.89213 A23 1.88141 0.00005 0.00031 0.00019 0.00050 1.88190 A24 1.87562 0.00004 0.00025 -0.00004 0.00021 1.87583 A25 1.85076 0.00035 0.00202 0.00111 0.00313 1.85389 A26 1.90227 0.00003 -0.00027 0.00001 -0.00025 1.90201 A27 2.05285 -0.00031 0.00040 0.00023 0.00063 2.05348 A28 1.84233 -0.00016 -0.00139 -0.00075 -0.00214 1.84020 A29 1.89428 0.00007 0.00034 0.00091 0.00124 1.89552 A30 1.90939 0.00004 -0.00121 -0.00153 -0.00274 1.90665 A31 1.94654 0.00016 0.00102 0.00042 0.00144 1.94798 A32 1.91878 -0.00003 -0.00053 -0.00045 -0.00098 1.91780 A33 1.95619 0.00016 -0.00018 -0.00101 -0.00119 1.95499 A34 1.87288 0.00007 0.00095 0.00102 0.00197 1.87485 A35 1.87474 -0.00015 0.00022 0.00086 0.00108 1.87582 A36 1.89176 -0.00023 -0.00148 -0.00077 -0.00225 1.88951 D1 3.02361 0.00012 -0.00108 0.00183 0.00075 3.02436 D2 -1.03203 -0.00007 -0.00136 0.00021 -0.00115 -1.03318 D3 0.88003 -0.00011 -0.00334 -0.00065 -0.00399 0.87604 D4 -1.15582 0.00015 -0.00077 0.00197 0.00120 -1.15463 D5 1.07172 -0.00005 -0.00106 0.00035 -0.00070 1.07102 D6 2.98378 -0.00008 -0.00303 -0.00051 -0.00355 2.98024 D7 0.93929 0.00013 -0.00086 0.00167 0.00081 0.94010 D8 -3.11635 -0.00006 -0.00114 0.00005 -0.00109 -3.11744 D9 -1.20428 -0.00009 -0.00312 -0.00081 -0.00393 -1.20822 D10 -3.13017 -0.00004 0.00398 -0.00584 -0.00186 -3.13203 D11 -1.14363 -0.00001 0.00386 -0.00618 -0.00232 -1.14595 D12 0.84138 0.00007 0.00450 -0.00573 -0.00123 0.84016 D13 0.97108 0.00002 0.00416 -0.00416 0.00000 0.97108 D14 2.95761 0.00005 0.00405 -0.00451 -0.00045 2.95716 D15 -1.34055 0.00013 0.00469 -0.00405 0.00064 -1.33992 D16 -0.96925 0.00008 0.00583 -0.00330 0.00253 -0.96671 D17 1.01729 0.00011 0.00572 -0.00364 0.00207 1.01936 D18 3.00231 0.00019 0.00636 -0.00319 0.00317 3.00547 D19 3.03846 0.00016 0.00162 -0.00373 -0.00211 3.03635 D20 -1.13815 0.00013 0.00137 -0.00388 -0.00252 -1.14066 D21 0.95217 0.00013 0.00135 -0.00384 -0.00249 0.94968 D22 1.10333 -0.00000 0.00121 -0.00382 -0.00261 1.10072 D23 -3.07328 -0.00003 0.00095 -0.00397 -0.00302 -3.07630 D24 -0.98296 -0.00003 0.00094 -0.00393 -0.00300 -0.98596 D25 -0.89935 -0.00013 0.00116 -0.00372 -0.00256 -0.90191 D26 1.20722 -0.00016 0.00091 -0.00387 -0.00296 1.20426 D27 -2.98564 -0.00016 0.00089 -0.00383 -0.00294 -2.98858 D28 -2.88617 0.00001 0.01033 -0.00363 0.00670 -2.87947 D29 -0.91029 0.00001 0.00962 -0.00394 0.00568 -0.90461 D30 1.27499 -0.00015 0.00803 -0.00586 0.00217 1.27717 D31 1.09052 0.00000 0.01070 -0.00377 0.00693 1.09745 D32 3.06640 0.00001 0.00999 -0.00408 0.00591 3.07231 D33 -1.03150 -0.00016 0.00840 -0.00600 0.00240 -1.02910 D34 -0.93060 0.00004 0.01105 -0.00322 0.00784 -0.92276 D35 1.04529 0.00004 0.01034 -0.00353 0.00681 1.05210 D36 -3.05262 -0.00012 0.00875 -0.00544 0.00331 -3.04931 D37 1.02794 0.00007 -0.00077 -0.00305 -0.00382 1.02412 D38 3.10317 0.00024 0.00071 -0.00180 -0.00109 3.10208 D39 -1.07482 0.00004 -0.00165 -0.00374 -0.00540 -1.08022 D40 -1.07147 -0.00023 -0.00400 -0.00541 -0.00941 -1.08089 D41 1.00376 -0.00006 -0.00252 -0.00417 -0.00668 0.99707 D42 3.10895 -0.00026 -0.00488 -0.00611 -0.01099 3.09796 D43 -3.07349 -0.00011 -0.00190 -0.00420 -0.00610 -3.07959 D44 -0.99826 0.00007 -0.00042 -0.00295 -0.00337 -1.00163 D45 1.10693 -0.00013 -0.00278 -0.00490 -0.00767 1.09926 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.011104 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-5.746650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188117 -0.464801 -0.014050 2 6 0 -0.117327 -0.352772 1.502483 3 6 0 1.282897 -0.100984 2.091077 4 6 0 1.261017 -0.015748 3.623239 5 1 0 2.280503 0.056384 4.018798 6 1 0 0.694346 0.853334 3.968472 7 1 0 0.794278 -0.907444 4.058726 8 1 0 1.811939 -1.035347 1.833490 9 6 0 2.122597 1.028565 1.438215 10 1 0 3.154795 0.883873 1.786063 11 1 0 2.154778 0.867686 0.353253 12 6 0 1.709680 2.476031 1.721882 13 1 0 1.725639 2.697297 2.794651 14 1 0 2.408607 3.165520 1.234117 15 1 0 0.703559 2.693696 1.357022 16 35 0 -1.472463 1.024910 2.081844 17 1 0 -0.524427 -1.255013 1.964337 18 1 0 -1.190930 -0.759581 -0.334635 19 1 0 0.059198 0.480893 -0.503700 20 1 0 0.522915 -1.227503 -0.359716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522312 0.000000 3 C 2.593800 1.539632 0.000000 4 C 3.941003 2.551670 1.534687 0.000000 5 H 4.757056 3.499834 2.176257 1.095912 0.000000 6 H 4.286805 2.862622 2.186717 1.093437 1.775826 7 H 4.212901 2.770030 2.181919 1.096639 1.771842 8 H 2.781932 2.073051 1.104205 2.132205 2.487368 9 C 3.111047 2.632391 1.551517 2.570455 2.762150 10 H 4.029192 3.509486 2.137050 2.787639 2.536578 11 H 2.720218 2.823598 2.172218 3.503151 3.756359 12 C 3.906864 3.374643 2.638078 3.166294 3.384723 13 H 4.642211 3.790665 2.919147 2.874551 2.963246 14 H 4.634666 4.339440 3.559726 4.140692 4.175833 15 H 3.556828 3.158477 2.946983 3.575973 4.065368 16 Br 2.874292 2.017439 2.976530 3.306173 4.332965 17 H 2.156746 1.092282 2.148084 2.734144 3.715940 18 H 1.093300 2.166361 3.526705 4.714880 5.627524 19 H 1.093280 2.179663 2.927266 4.326967 5.056421 20 H 1.098529 2.154727 2.802321 4.228129 4.889670 6 7 8 9 10 6 H 0.000000 7 H 1.765920 0.000000 8 H 3.061744 2.450238 0.000000 9 C 2.910809 3.518471 2.124261 0.000000 10 H 3.289020 3.734415 2.342844 1.098803 0.000000 11 H 3.899087 4.328115 2.435195 1.097297 1.747353 12 C 2.951477 4.212684 3.514639 1.531706 2.151150 13 H 2.416945 3.931854 3.855374 2.186815 2.519573 14 H 3.970088 5.212822 4.285153 2.165648 2.463200 15 H 3.194791 4.502849 3.919348 2.189275 3.077028 16 Br 2.878170 3.574937 3.885052 3.652222 4.638846 17 H 3.153901 2.499251 2.350314 3.535289 4.259494 18 H 4.967141 4.823333 3.714032 4.161722 5.107214 19 H 4.532378 4.825304 3.291434 2.885931 3.871451 20 H 4.805464 4.438323 2.551208 3.298695 3.998634 11 12 13 14 15 11 H 0.000000 12 C 2.158247 0.000000 13 H 3.080919 1.095467 0.000000 14 H 2.473942 1.096271 1.766620 0.000000 15 H 2.539272 1.092145 1.763927 1.773391 0.000000 16 Br 4.021147 3.515872 3.678699 4.512600 2.836421 17 H 3.778833 4.355538 4.623091 5.355093 4.179604 18 H 3.783510 4.807493 5.499892 5.551943 4.286714 19 H 2.296831 3.414364 4.309129 3.968243 2.962091 20 H 2.749749 4.411080 5.176933 5.039324 4.284347 16 17 18 19 20 16 Br 0.000000 17 H 2.471969 0.000000 18 H 3.017124 2.444371 0.000000 19 H 3.054010 3.073304 1.769232 0.000000 20 H 3.875063 2.549295 1.776751 1.776058 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.330543 2.155072 0.405562 2 6 0 -0.174695 0.961529 -0.526424 3 6 0 1.264212 0.452206 -0.727931 4 6 0 1.327296 -0.741297 -1.690654 5 1 0 2.368476 -1.013385 -1.897862 6 1 0 0.817146 -1.616272 -1.278621 7 1 0 0.846889 -0.499683 -2.646399 8 1 0 1.738698 1.303323 -1.247288 9 6 0 2.115282 0.237976 0.551519 10 1 0 3.157408 0.146994 0.215272 11 1 0 2.082991 1.151433 1.158656 12 6 0 1.779817 -0.967475 1.434964 13 1 0 1.862052 -1.908988 0.881034 14 1 0 2.480519 -1.019482 2.276463 15 1 0 0.765902 -0.910886 1.836903 16 35 0 -1.437474 -0.480258 0.103416 17 1 0 -0.594650 1.194702 -1.507417 18 1 0 -1.360562 2.521536 0.397272 19 1 0 -0.069633 1.902614 1.436800 20 1 0 0.328127 2.969070 0.073407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0897833 1.1625193 1.0797931 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.9262522759 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000964 0.000262 -0.000025 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=61475010. 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) = -2808.18954194 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0065 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 6 -0.000139504 0.000021312 -0.000021500 2 6 0.000270241 -0.000011431 -0.000043863 3 6 0.000798473 0.000955084 -0.000712413 4 6 0.000032122 -0.000077756 0.000249890 5 1 0.000016747 -0.000000143 -0.000024767 6 1 -0.000000031 -0.000013673 -0.000041767 7 1 0.000006020 0.000029943 -0.000003979 8 1 -0.000047402 0.000011271 -0.000048020 9 6 -0.000407270 -0.002594479 0.000569485 10 1 0.000063509 0.000152716 -0.000106847 11 1 -0.000005073 -0.000083190 -0.000026532 12 6 -0.000183966 0.001136749 0.000301683 13 1 -0.000178466 0.000063497 0.000023691 14 1 0.000001693 0.000055844 -0.000027888 15 1 -0.000235824 0.000206648 -0.000034977 16 35 0.000026202 0.000156002 -0.000028732 17 1 -0.000038445 0.000081308 -0.000027927 18 1 0.000018154 -0.000018901 0.000001341 19 1 -0.000017800 -0.000046996 0.000010822 20 1 0.000020620 -0.000023806 -0.000007701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594479 RMS 0.000430013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594410 RMS 0.000241843 Search for a local minimum. Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 DE= -1.90D-05 DEPred=-5.75D-06 R= 3.31D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 4.0111D+00 9.2052D-02 Trust test= 3.31D+00 RLast= 3.07D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00174 0.00249 0.00271 0.00322 0.00897 Eigenvalues --- 0.03441 0.04369 0.04795 0.05220 0.05390 Eigenvalues --- 0.05399 0.05489 0.05606 0.05875 0.07695 Eigenvalues --- 0.08099 0.09112 0.09403 0.10135 0.11714 Eigenvalues --- 0.13845 0.14576 0.15884 0.15957 0.15994 Eigenvalues --- 0.16008 0.16031 0.16130 0.16234 0.16386 Eigenvalues --- 0.17174 0.18993 0.19888 0.21435 0.25574 Eigenvalues --- 0.28250 0.29177 0.30605 0.32032 0.34648 Eigenvalues --- 0.34752 0.34789 0.34804 0.34812 0.34814 Eigenvalues --- 0.34818 0.34824 0.34867 0.34962 0.35001 Eigenvalues --- 0.35262 0.37961 0.53216 1.03806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.78515632D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43574 0.76019 -1.16330 -0.56485 3.00000 RFO-DIIS coefs: -1.46779 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00605704 RMS(Int)= 0.00001679 Iteration 2 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87675 0.00003 0.00008 -0.00034 -0.00026 2.87650 R2 2.06604 -0.00001 -0.00016 0.00000 -0.00016 2.06588 R3 2.06600 -0.00005 -0.00035 0.00016 -0.00019 2.06581 R4 2.07592 0.00003 0.00019 0.00001 0.00019 2.07611 R5 2.90948 -0.00011 -0.00094 -0.00019 -0.00113 2.90835 R6 3.81241 0.00008 0.00361 0.00021 0.00382 3.81622 R7 2.06411 -0.00006 -0.00037 -0.00001 -0.00038 2.06373 R8 2.90014 0.00017 0.00147 -0.00020 0.00127 2.90141 R9 2.08664 -0.00002 -0.00041 0.00025 -0.00016 2.08649 R10 2.93194 -0.00158 -0.00152 -0.00145 -0.00297 2.92897 R11 2.07097 0.00001 -0.00006 -0.00001 -0.00007 2.07090 R12 2.06630 -0.00003 0.00005 -0.00008 -0.00003 2.06627 R13 2.07235 -0.00003 -0.00031 0.00008 -0.00023 2.07212 R14 2.07644 0.00001 -0.00002 -0.00009 -0.00011 2.07633 R15 2.07359 0.00004 0.00021 0.00020 0.00041 2.07400 R16 2.89450 0.00159 0.00110 0.00004 0.00114 2.89564 R17 2.07013 0.00004 0.00026 -0.00027 -0.00000 2.07013 R18 2.07165 0.00005 0.00038 -0.00008 0.00030 2.07195 R19 2.06386 0.00027 0.00098 -0.00017 0.00081 2.06466 A1 1.93329 0.00000 -0.00058 0.00046 -0.00011 1.93318 A2 1.95196 0.00002 0.00048 -0.00042 0.00006 1.95202 A3 1.91183 -0.00001 -0.00028 0.00010 -0.00018 1.91166 A4 1.88535 -0.00000 0.00017 0.00019 0.00036 1.88571 A5 1.89043 -0.00001 -0.00007 -0.00001 -0.00008 1.89036 A6 1.88938 -0.00000 0.00028 -0.00032 -0.00005 1.88933 A7 2.02102 0.00026 0.00301 -0.00065 0.00234 2.02336 A8 1.88085 -0.00005 -0.00142 0.00034 -0.00108 1.87977 A9 1.92102 -0.00014 -0.00115 0.00107 -0.00010 1.92092 A10 1.97081 -0.00019 -0.00098 0.00033 -0.00064 1.97016 A11 1.88851 -0.00000 0.00137 -0.00028 0.00107 1.88958 A12 1.76430 0.00009 -0.00142 -0.00078 -0.00219 1.76210 A13 1.95820 0.00016 -0.00141 0.00123 -0.00018 1.95802 A14 1.78050 0.00006 0.00062 0.00035 0.00097 1.78147 A15 2.03801 -0.00030 -0.00120 0.00045 -0.00074 2.03727 A16 1.86160 -0.00008 0.00012 -0.00070 -0.00057 1.86103 A17 1.96858 0.00006 0.00015 -0.00022 -0.00006 1.96852 A18 1.83235 0.00011 0.00223 -0.00145 0.00078 1.83313 A19 1.92916 -0.00004 -0.00001 -0.00066 -0.00067 1.92849 A20 1.94630 -0.00005 -0.00210 0.00095 -0.00115 1.94515 A21 1.93624 0.00002 -0.00002 0.00024 0.00022 1.93646 A22 1.89213 0.00004 0.00055 0.00013 0.00068 1.89281 A23 1.88190 0.00001 0.00056 0.00001 0.00056 1.88247 A24 1.87583 0.00001 0.00116 -0.00070 0.00046 1.87629 A25 1.85389 0.00021 0.00428 -0.00082 0.00344 1.85733 A26 1.90201 0.00002 -0.00039 -0.00078 -0.00117 1.90084 A27 2.05348 -0.00024 0.00059 0.00080 0.00137 2.05485 A28 1.84020 -0.00006 -0.00184 0.00012 -0.00172 1.83848 A29 1.89552 0.00001 -0.00197 0.00204 0.00004 1.89557 A30 1.90665 0.00009 -0.00080 -0.00136 -0.00216 1.90449 A31 1.94798 0.00011 0.00182 0.00042 0.00224 1.95023 A32 1.91780 0.00000 -0.00003 -0.00057 -0.00061 1.91719 A33 1.95499 0.00018 0.00121 0.00006 0.00126 1.95626 A34 1.87485 -0.00002 0.00035 0.00061 0.00095 1.87580 A35 1.87582 -0.00019 -0.00057 -0.00069 -0.00125 1.87457 A36 1.88951 -0.00010 -0.00293 0.00020 -0.00276 1.88675 D1 3.02436 0.00005 -0.00291 0.00183 -0.00107 3.02329 D2 -1.03318 -0.00005 -0.00312 0.00207 -0.00105 -1.03424 D3 0.87604 -0.00004 -0.00601 0.00182 -0.00419 0.87185 D4 -1.15463 0.00005 -0.00276 0.00211 -0.00065 -1.15528 D5 1.07102 -0.00004 -0.00298 0.00234 -0.00064 1.07038 D6 2.98024 -0.00003 -0.00586 0.00210 -0.00377 2.97647 D7 0.94010 0.00006 -0.00229 0.00150 -0.00079 0.93931 D8 -3.11744 -0.00004 -0.00251 0.00173 -0.00077 -3.11822 D9 -1.20822 -0.00002 -0.00539 0.00149 -0.00391 -1.21213 D10 -3.13203 0.00005 0.02754 -0.02063 0.00689 -3.12514 D11 -1.14595 0.00005 0.02743 -0.02074 0.00669 -1.13927 D12 0.84016 0.00008 0.02998 -0.02206 0.00792 0.84808 D13 0.97108 0.00006 0.02782 -0.02084 0.00698 0.97806 D14 2.95716 0.00006 0.02772 -0.02095 0.00677 2.96393 D15 -1.33992 0.00010 0.03027 -0.02226 0.00800 -1.33191 D16 -0.96671 0.00005 0.02924 -0.01991 0.00933 -0.95739 D17 1.01936 0.00005 0.02913 -0.02002 0.00912 1.02848 D18 3.00547 0.00009 0.03168 -0.02133 0.01035 3.01582 D19 3.03635 0.00011 0.00839 -0.00677 0.00162 3.03797 D20 -1.14066 0.00010 0.00766 -0.00641 0.00125 -1.13942 D21 0.94968 0.00010 0.00771 -0.00650 0.00121 0.95088 D22 1.10072 0.00001 0.00825 -0.00739 0.00087 1.10158 D23 -3.07630 0.00000 0.00752 -0.00703 0.00050 -3.07580 D24 -0.98596 0.00000 0.00758 -0.00712 0.00046 -0.98550 D25 -0.90191 -0.00011 0.00541 -0.00511 0.00030 -0.90161 D26 1.20426 -0.00011 0.00468 -0.00475 -0.00007 1.20419 D27 -2.98858 -0.00011 0.00473 -0.00484 -0.00011 -2.98869 D28 -2.87947 -0.00006 0.04598 -0.03955 0.00643 -2.87304 D29 -0.90461 -0.00002 0.04581 -0.04019 0.00562 -0.89899 D30 1.27717 -0.00007 0.04482 -0.04211 0.00270 1.27986 D31 1.09745 -0.00006 0.04916 -0.04165 0.00752 1.10497 D32 3.07231 -0.00002 0.04899 -0.04228 0.00671 3.07901 D33 -1.02910 -0.00008 0.04800 -0.04421 0.00379 -1.02532 D34 -0.92276 -0.00006 0.04760 -0.03984 0.00777 -0.91499 D35 1.05210 -0.00002 0.04743 -0.04047 0.00695 1.05905 D36 -3.04931 -0.00007 0.04644 -0.04240 0.00403 -3.04528 D37 1.02412 0.00001 0.01978 -0.02587 -0.00610 1.01802 D38 3.10208 0.00006 0.02134 -0.02522 -0.00388 3.09820 D39 -1.08022 0.00005 0.01836 -0.02532 -0.00695 -1.08717 D40 -1.08089 -0.00010 0.01532 -0.02700 -0.01168 -1.09256 D41 0.99707 -0.00005 0.01689 -0.02634 -0.00946 0.98761 D42 3.09796 -0.00006 0.01390 -0.02644 -0.01253 3.08543 D43 -3.07959 -0.00008 0.01898 -0.02752 -0.00853 -3.08812 D44 -1.00163 -0.00003 0.02055 -0.02686 -0.00632 -1.00794 D45 1.09926 -0.00004 0.01757 -0.02696 -0.00939 1.08987 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.018376 0.001800 NO RMS Displacement 0.006058 0.001200 NO Predicted change in Energy=-3.393639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188764 -0.471243 -0.014803 2 6 0 -0.115847 -0.351407 1.500896 3 6 0 1.283821 -0.100370 2.089569 4 6 0 1.261685 -0.017184 3.622515 5 1 0 2.281251 0.056144 4.017542 6 1 0 0.693582 0.850977 3.967663 7 1 0 0.796163 -0.909888 4.056934 8 1 0 1.813730 -1.033987 1.831414 9 6 0 2.121141 1.030132 1.439036 10 1 0 3.155967 0.884790 1.778530 11 1 0 2.147201 0.873570 0.353060 12 6 0 1.710643 2.477941 1.727674 13 1 0 1.723038 2.696917 2.800958 14 1 0 2.411896 3.167394 1.242848 15 1 0 0.706253 2.701202 1.360155 16 35 0 -1.468511 1.034634 2.073084 17 1 0 -0.527669 -1.248624 1.967845 18 1 0 -1.192428 -0.766033 -0.332414 19 1 0 0.059839 0.471240 -0.509738 20 1 0 0.520494 -1.237211 -0.357203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522176 0.000000 3 C 2.595079 1.539034 0.000000 4 C 3.942087 2.551582 1.535361 0.000000 5 H 4.758036 3.499383 2.176337 1.095873 0.000000 6 H 4.287987 2.861091 2.186477 1.093422 1.776215 7 H 4.212069 2.770739 2.182580 1.096518 1.772077 8 H 2.781219 2.073264 1.104123 2.132296 2.487190 9 C 3.115034 2.629941 1.549947 2.569653 2.760974 10 H 4.030148 3.508565 2.138274 2.793232 2.542628 11 H 2.720400 2.817709 2.170127 3.502417 3.756938 12 C 3.916842 3.375308 2.638340 3.165065 3.381448 13 H 4.649809 3.789978 2.919555 2.873003 2.960635 14 H 4.645944 4.340280 3.559182 4.138519 4.170835 15 H 3.571550 3.164502 2.952022 3.580000 4.066774 16 Br 2.874837 2.019458 2.977220 3.310745 4.335790 17 H 2.156402 1.092080 2.148209 2.730599 3.713989 18 H 1.093216 2.166095 3.527169 4.714331 5.627125 19 H 1.093178 2.179509 2.929380 4.331109 5.059964 20 H 1.098632 2.154555 2.803885 4.228000 4.889931 6 7 8 9 10 6 H 0.000000 7 H 1.766108 0.000000 8 H 3.061271 2.450262 0.000000 9 C 2.909291 3.517476 2.123452 0.000000 10 H 3.294964 3.739074 2.342243 1.098747 0.000000 11 H 3.896008 4.327206 2.436290 1.097514 1.746339 12 C 2.949403 4.211783 3.514972 1.532309 2.151669 13 H 2.414223 3.930091 3.855889 2.188947 2.526351 14 H 3.967746 5.210941 4.284368 2.165852 2.459853 15 H 3.197278 4.507845 3.924312 2.191028 3.078228 16 Br 2.880591 3.584072 3.887249 3.645222 4.636272 17 H 3.146276 2.496311 2.355172 3.533917 4.261042 18 H 4.966127 4.820951 3.713615 4.164612 5.107822 19 H 4.537945 4.827440 3.289807 2.891201 3.872105 20 H 4.805721 4.434832 2.550256 3.305963 4.001245 11 12 13 14 15 11 H 0.000000 12 C 2.157349 0.000000 13 H 3.081674 1.095465 0.000000 14 H 2.474554 1.096429 1.767366 0.000000 15 H 2.535904 1.092572 1.763458 1.772094 0.000000 16 Br 4.007219 3.508485 3.671372 4.505055 2.831133 17 H 3.777059 4.353736 4.618123 5.354240 4.182461 18 H 3.783028 4.816135 5.505451 5.562775 4.300175 19 H 2.294203 3.428995 4.322103 3.984090 2.981120 20 H 2.757906 4.423293 5.186276 5.053525 4.300572 16 17 18 19 20 16 Br 0.000000 17 H 2.471746 0.000000 18 H 3.017457 2.442538 0.000000 19 H 3.053561 3.072705 1.769312 0.000000 20 H 3.876043 2.550416 1.776717 1.776028 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.340339 2.151040 0.435629 2 6 0 -0.173988 0.971404 -0.511897 3 6 0 1.266630 0.469527 -0.715284 4 6 0 1.337726 -0.704293 -1.702414 5 1 0 2.380802 -0.970553 -1.907437 6 1 0 0.825666 -1.587523 -1.310915 7 1 0 0.863488 -0.443815 -2.656144 8 1 0 1.743100 1.331447 -1.214441 9 6 0 2.108480 0.230031 0.563882 10 1 0 3.154862 0.154455 0.237358 11 1 0 2.064599 1.128937 1.192037 12 6 0 1.773272 -0.996581 1.418885 13 1 0 1.857239 -1.926150 0.845393 14 1 0 2.471646 -1.065223 2.261334 15 1 0 0.758692 -0.951651 1.821779 16 35 0 -1.434821 -0.485223 0.093699 17 1 0 -0.592932 1.215041 -1.490552 18 1 0 -1.371785 2.513189 0.426266 19 1 0 -0.084053 1.885478 1.464625 20 1 0 0.316730 2.972402 0.118429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0857818 1.1646901 1.0802266 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 542.9251871525 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999958 -0.009011 0.001593 -0.001106 Ang= -1.06 deg. Keep R1 ints in memory in canonical form, NReq=61475010. 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) = -2808.18954619 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0065 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 6 0.000123746 -0.000023717 0.000003935 2 6 -0.000391232 0.000226738 0.000164799 3 6 0.000664632 0.000730723 -0.000045929 4 6 -0.000020047 0.000013534 -0.000158329 5 1 -0.000007990 0.000015448 0.000036357 6 1 0.000020322 -0.000023186 0.000045842 7 1 -0.000001926 -0.000025928 0.000015567 8 1 -0.000086705 -0.000066106 -0.000131092 9 6 -0.000228108 -0.001817840 -0.000273549 10 1 -0.000028342 0.000058986 0.000188532 11 1 0.000055436 -0.000053783 0.000024167 12 6 -0.000428942 0.001366509 0.000001269 13 1 0.000012601 -0.000038226 0.000022233 14 1 0.000101430 -0.000043389 0.000149116 15 1 -0.000010342 -0.000113539 0.000071858 16 35 0.000216308 -0.000130632 -0.000063544 17 1 0.000055920 -0.000089455 -0.000000946 18 1 -0.000020740 0.000006250 -0.000004967 19 1 -0.000016564 0.000000198 -0.000043891 20 1 -0.000009457 0.000007412 -0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817840 RMS 0.000340375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241559 RMS 0.000157869 Search for a local minimum. Step number 24 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 DE= -4.25D-06 DEPred=-3.39D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 4.0111D+00 1.2521D-01 Trust test= 1.25D+00 RLast= 4.17D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00235 0.00272 0.00322 0.00813 Eigenvalues --- 0.03449 0.04415 0.05024 0.05250 0.05396 Eigenvalues --- 0.05403 0.05503 0.05603 0.06239 0.07705 Eigenvalues --- 0.08070 0.09191 0.09345 0.10092 0.11547 Eigenvalues --- 0.13456 0.14683 0.15603 0.15945 0.15990 Eigenvalues --- 0.16006 0.16037 0.16092 0.16261 0.16461 Eigenvalues --- 0.16933 0.19028 0.19861 0.21114 0.25647 Eigenvalues --- 0.28069 0.29099 0.30489 0.32005 0.34636 Eigenvalues --- 0.34747 0.34766 0.34804 0.34812 0.34814 Eigenvalues --- 0.34824 0.34831 0.34866 0.34917 0.34993 Eigenvalues --- 0.35247 0.37689 0.52448 0.86864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.19119236D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61307 -1.13814 -0.21273 2.53958 -2.00000 RFO-DIIS coefs: 0.19822 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02036088 RMS(Int)= 0.00017457 Iteration 2 RMS(Cart)= 0.00022553 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87650 0.00005 0.00019 -0.00031 -0.00012 2.87638 R2 2.06588 0.00002 0.00007 -0.00007 0.00000 2.06588 R3 2.06581 0.00002 0.00006 0.00001 0.00006 2.06587 R4 2.07611 -0.00001 -0.00005 0.00009 0.00004 2.07616 R5 2.90835 0.00002 0.00072 -0.00089 -0.00017 2.90818 R6 3.81622 -0.00025 -0.00145 0.00162 0.00017 3.81640 R7 2.06373 0.00005 0.00008 -0.00004 0.00004 2.06377 R8 2.90141 -0.00006 -0.00000 -0.00002 -0.00003 2.90139 R9 2.08649 0.00005 0.00001 0.00020 0.00020 2.08669 R10 2.92897 -0.00083 0.00057 -0.00260 -0.00203 2.92694 R11 2.07090 0.00001 0.00006 -0.00008 -0.00003 2.07087 R12 2.06627 -0.00002 -0.00013 0.00006 -0.00008 2.06619 R13 2.07212 0.00003 0.00004 -0.00001 0.00004 2.07215 R14 2.07633 0.00002 0.00003 -0.00002 0.00001 2.07634 R15 2.07400 -0.00002 -0.00007 0.00023 0.00016 2.07416 R16 2.89564 0.00124 -0.00034 0.00212 0.00177 2.89742 R17 2.07013 0.00002 0.00010 -0.00012 -0.00001 2.07011 R18 2.07195 -0.00003 -0.00002 -0.00004 -0.00006 2.07189 R19 2.06466 -0.00004 -0.00009 0.00011 0.00002 2.06468 A1 1.93318 -0.00002 0.00014 -0.00012 0.00002 1.93319 A2 1.95202 0.00006 -0.00008 0.00042 0.00035 1.95236 A3 1.91166 0.00000 0.00006 -0.00022 -0.00016 1.91149 A4 1.88571 -0.00003 -0.00008 0.00022 0.00014 1.88584 A5 1.89036 0.00000 -0.00003 -0.00008 -0.00011 1.89024 A6 1.88933 -0.00002 -0.00001 -0.00023 -0.00024 1.88909 A7 2.02336 -0.00006 -0.00081 0.00051 -0.00029 2.02307 A8 1.87977 0.00007 0.00072 -0.00014 0.00058 1.88035 A9 1.92092 0.00001 -0.00020 0.00062 0.00044 1.92136 A10 1.97016 -0.00005 0.00064 -0.00089 -0.00025 1.96991 A11 1.88958 0.00001 -0.00089 0.00090 0.00003 1.88961 A12 1.76210 0.00004 0.00069 -0.00121 -0.00053 1.76158 A13 1.95802 -0.00004 0.00016 0.00044 0.00060 1.95862 A14 1.78147 -0.00002 -0.00020 0.00004 -0.00016 1.78131 A15 2.03727 -0.00002 0.00022 0.00004 0.00026 2.03753 A16 1.86103 0.00002 0.00009 -0.00038 -0.00030 1.86073 A17 1.96852 0.00006 0.00015 -0.00012 0.00003 1.96856 A18 1.83313 -0.00000 -0.00053 -0.00011 -0.00064 1.83249 A19 1.92849 0.00004 0.00006 -0.00068 -0.00062 1.92787 A20 1.94515 0.00007 0.00067 -0.00004 0.00062 1.94577 A21 1.93646 -0.00002 -0.00001 0.00031 0.00030 1.93676 A22 1.89281 -0.00005 -0.00024 0.00027 0.00003 1.89284 A23 1.88247 -0.00002 -0.00018 0.00025 0.00007 1.88254 A24 1.87629 -0.00003 -0.00033 -0.00010 -0.00043 1.87587 A25 1.85733 -0.00003 -0.00141 0.00125 -0.00015 1.85718 A26 1.90084 0.00006 -0.00012 -0.00026 -0.00037 1.90046 A27 2.05485 -0.00008 0.00017 0.00039 0.00057 2.05543 A28 1.83848 0.00002 0.00082 -0.00058 0.00023 1.83872 A29 1.89557 -0.00001 0.00001 0.00039 0.00042 1.89599 A30 1.90449 0.00005 0.00054 -0.00124 -0.00070 1.90379 A31 1.95023 -0.00008 -0.00047 0.00033 -0.00014 1.95009 A32 1.91719 0.00000 0.00021 -0.00048 -0.00027 1.91692 A33 1.95626 -0.00008 0.00043 -0.00034 0.00008 1.95634 A34 1.87580 -0.00001 -0.00055 0.00101 0.00046 1.87627 A35 1.87457 0.00004 -0.00060 -0.00019 -0.00079 1.87378 A36 1.88675 0.00013 0.00096 -0.00028 0.00068 1.88743 D1 3.02329 0.00001 -0.00043 0.00097 0.00054 3.02383 D2 -1.03424 -0.00004 0.00043 0.00005 0.00048 -1.03376 D3 0.87185 0.00004 0.00150 -0.00114 0.00036 0.87221 D4 -1.15528 -0.00000 -0.00049 0.00145 0.00096 -1.15432 D5 1.07038 -0.00005 0.00037 0.00053 0.00090 1.07128 D6 2.97647 0.00003 0.00144 -0.00066 0.00078 2.97725 D7 0.93931 0.00001 -0.00051 0.00129 0.00077 0.94008 D8 -3.11822 -0.00004 0.00034 0.00037 0.00071 -3.11751 D9 -1.21213 0.00004 0.00141 -0.00082 0.00059 -1.21154 D10 -3.12514 0.00003 -0.00533 -0.00658 -0.01190 -3.13704 D11 -1.13927 0.00002 -0.00527 -0.00683 -0.01209 -1.15136 D12 0.84808 -0.00000 -0.00593 -0.00692 -0.01285 0.83523 D13 0.97806 0.00002 -0.00621 -0.00604 -0.01225 0.96581 D14 2.96393 0.00001 -0.00615 -0.00629 -0.01243 2.95149 D15 -1.33191 -0.00001 -0.00681 -0.00638 -0.01319 -1.34511 D16 -0.95739 -0.00000 -0.00685 -0.00465 -0.01151 -0.96889 D17 1.02848 -0.00001 -0.00679 -0.00490 -0.01169 1.01679 D18 3.01582 -0.00003 -0.00746 -0.00499 -0.01245 3.00337 D19 3.03797 -0.00001 -0.00180 -0.00232 -0.00411 3.03386 D20 -1.13942 -0.00000 -0.00162 -0.00245 -0.00407 -1.14349 D21 0.95088 0.00000 -0.00160 -0.00239 -0.00399 0.94689 D22 1.10158 0.00002 -0.00169 -0.00236 -0.00404 1.09754 D23 -3.07580 0.00003 -0.00151 -0.00249 -0.00400 -3.07980 D24 -0.98550 0.00003 -0.00149 -0.00243 -0.00392 -0.98942 D25 -0.90161 -0.00002 -0.00118 -0.00193 -0.00311 -0.90472 D26 1.20419 -0.00001 -0.00100 -0.00207 -0.00307 1.20112 D27 -2.98869 -0.00001 -0.00098 -0.00201 -0.00299 -2.99168 D28 -2.87304 -0.00009 -0.01553 -0.00978 -0.02532 -2.89836 D29 -0.89899 -0.00005 -0.01535 -0.00995 -0.02530 -0.92429 D30 1.27986 -0.00000 -0.01458 -0.01157 -0.02614 1.25372 D31 1.10497 -0.00007 -0.01616 -0.01037 -0.02653 1.07843 D32 3.07901 -0.00003 -0.01597 -0.01054 -0.02651 3.05250 D33 -1.02532 0.00002 -0.01520 -0.01216 -0.02736 -1.05267 D34 -0.91499 -0.00012 -0.01601 -0.00979 -0.02581 -0.94080 D35 1.05905 -0.00008 -0.01583 -0.00996 -0.02578 1.03327 D36 -3.04528 -0.00003 -0.01506 -0.01158 -0.02663 -3.07191 D37 1.01802 -0.00007 -0.00100 -0.00650 -0.00750 1.01052 D38 3.09820 -0.00013 -0.00184 -0.00534 -0.00718 3.09102 D39 -1.08717 -0.00001 -0.00020 -0.00624 -0.00645 -1.09362 D40 -1.09256 0.00004 0.00072 -0.00877 -0.00805 -1.10061 D41 0.98761 -0.00003 -0.00012 -0.00761 -0.00773 0.97988 D42 3.08543 0.00009 0.00152 -0.00851 -0.00700 3.07843 D43 -3.08812 -0.00001 -0.00055 -0.00763 -0.00818 -3.09630 D44 -1.00794 -0.00008 -0.00139 -0.00648 -0.00787 -1.01581 D45 1.08987 0.00004 0.00024 -0.00738 -0.00713 1.08274 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.093082 0.001800 NO RMS Displacement 0.020388 0.001200 NO Predicted change in Energy=-4.644977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189362 -0.451835 -0.011387 2 6 0 -0.113832 -0.350805 1.505490 3 6 0 1.286507 -0.104183 2.094197 4 6 0 1.265858 -0.023304 3.627274 5 1 0 2.286356 0.042642 4.021148 6 1 0 0.703819 0.847801 3.974794 7 1 0 0.794870 -0.913563 4.060869 8 1 0 1.813902 -1.038910 1.834462 9 6 0 2.126672 1.023597 1.445167 10 1 0 3.156032 0.890492 1.805668 11 1 0 2.173837 0.853055 0.361925 12 6 0 1.699761 2.472889 1.706223 13 1 0 1.682686 2.704116 2.776863 14 1 0 2.409299 3.160897 1.231572 15 1 0 0.703612 2.685348 1.310898 16 35 0 -1.467988 1.025074 2.098618 17 1 0 -0.522970 -1.254423 1.962399 18 1 0 -1.193145 -0.744233 -0.330833 19 1 0 0.057217 0.496900 -0.495344 20 1 0 0.520353 -1.212561 -0.364436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522113 0.000000 3 C 2.594713 1.538944 0.000000 4 C 3.942227 2.552012 1.535347 0.000000 5 H 4.757629 3.499177 2.175867 1.095858 0.000000 6 H 4.286778 2.864031 2.186880 1.093381 1.776191 7 H 4.214875 2.769909 2.182796 1.096537 1.772128 8 H 2.786553 2.073130 1.104230 2.132130 2.484867 9 C 3.108450 2.629159 1.548872 2.568772 2.761060 10 H 4.036730 3.510404 2.137230 2.779574 2.526567 11 H 2.725217 2.826738 2.168969 3.500705 3.749580 12 C 3.882393 3.361943 2.638674 3.179574 3.407209 13 H 4.608571 3.765157 2.917110 2.887173 2.999351 14 H 4.620586 4.332813 3.558866 4.145598 4.185733 15 H 3.519625 3.150286 2.955470 3.608117 4.102978 16 Br 2.875459 2.019550 2.976992 3.302999 4.330866 17 H 2.156682 1.092101 2.148168 2.736305 3.716603 18 H 1.093217 2.166053 3.526912 4.715193 5.627241 19 H 1.093212 2.179725 2.928853 4.327517 5.057086 20 H 1.098655 2.154400 2.803635 4.231294 4.891590 6 7 8 9 10 6 H 0.000000 7 H 1.765815 0.000000 8 H 3.061533 2.451739 0.000000 9 C 2.907649 3.516842 2.122101 0.000000 10 H 3.274183 3.730366 2.350476 1.098754 0.000000 11 H 3.900488 4.324890 2.424345 1.097599 1.746569 12 C 2.962976 4.222705 3.515993 1.533248 2.152810 13 H 2.416428 3.940113 3.862070 2.189676 2.530454 14 H 3.972951 5.216562 4.284432 2.166460 2.458035 15 H 3.236189 4.530212 3.921346 2.191926 3.079069 16 Br 2.875450 3.567810 3.885950 3.653571 4.635245 17 H 3.158178 2.501292 2.350272 3.532351 4.261488 18 H 4.967039 4.823683 3.717212 4.159397 5.113932 19 H 4.530272 4.826242 3.297370 2.885419 3.879721 20 H 4.807043 4.443881 2.557063 3.294742 4.009861 11 12 13 14 15 11 H 0.000000 12 C 2.157718 0.000000 13 H 3.082140 1.095458 0.000000 14 H 2.477472 1.096399 1.767636 0.000000 15 H 2.533655 1.092581 1.762949 1.772514 0.000000 16 Br 4.038389 3.504965 3.633999 4.510749 2.844795 17 H 3.778326 4.347299 4.604161 5.350454 4.177409 18 H 3.790489 4.782089 5.460704 5.537937 4.249117 19 H 2.311242 3.383694 4.268641 3.951128 2.910266 20 H 2.743789 4.388755 5.153556 5.024191 4.246648 16 17 18 19 20 16 Br 0.000000 17 H 2.471380 0.000000 18 H 3.017983 2.443019 0.000000 19 H 3.055136 3.073150 1.769429 0.000000 20 H 3.876486 2.550379 1.776664 1.775919 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.312110 2.160258 0.376259 2 6 0 -0.164915 0.954351 -0.540775 3 6 0 1.268614 0.430529 -0.738140 4 6 0 1.319772 -0.780020 -1.681138 5 1 0 2.358656 -1.060844 -1.887929 6 1 0 0.806628 -1.644505 -1.251217 7 1 0 0.835971 -0.552382 -2.638484 8 1 0 1.748749 1.268378 -1.273679 9 6 0 2.120125 0.231580 0.540278 10 1 0 3.158966 0.106608 0.204940 11 1 0 2.112286 1.162977 1.120936 12 6 0 1.759474 -0.937887 1.463926 13 1 0 1.799040 -1.897706 0.937420 14 1 0 2.472067 -0.988416 2.295640 15 1 0 0.755173 -0.836601 1.882082 16 35 0 -1.439068 -0.471592 0.108686 17 1 0 -0.586422 1.176739 -1.523404 18 1 0 -1.339378 2.533986 0.363201 19 1 0 -0.052424 1.919307 1.410482 20 1 0 0.352312 2.965333 0.033563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0894034 1.1626981 1.0834082 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.0680842850 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999825 0.018123 -0.001238 0.004494 Ang= 2.14 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18955765 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0065 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 6 0.000100560 -0.000086134 -0.000015013 2 6 -0.000437498 0.000237629 0.000177369 3 6 0.000583779 0.000362516 0.000091117 4 6 0.000007716 -0.000011998 -0.000087381 5 1 -0.000005935 -0.000003038 0.000046752 6 1 0.000025570 0.000000750 0.000033357 7 1 -0.000004992 -0.000012707 0.000001706 8 1 -0.000062196 -0.000038631 -0.000054920 9 6 -0.000221050 -0.001115723 -0.000414589 10 1 -0.000038698 0.000076824 0.000136563 11 1 0.000027887 -0.000021509 0.000023548 12 6 -0.000269435 0.000796755 0.000106319 13 1 0.000022894 -0.000022778 0.000001938 14 1 0.000041800 -0.000024005 0.000110480 15 1 -0.000065307 -0.000056767 0.000063763 16 35 0.000258444 -0.000034678 -0.000176112 17 1 0.000066221 -0.000062437 -0.000028878 18 1 -0.000023379 0.000009130 -0.000014692 19 1 0.000009337 0.000004809 -0.000002555 20 1 -0.000015717 0.000001991 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115723 RMS 0.000229006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780848 RMS 0.000127292 Search for a local minimum. Step number 25 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 DE= -1.15D-05 DEPred=-4.64D-06 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 4.0111D+00 2.7102D-01 Trust test= 2.47D+00 RLast= 9.03D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00191 0.00227 0.00273 0.00341 0.00809 Eigenvalues --- 0.03445 0.04437 0.04995 0.05276 0.05393 Eigenvalues --- 0.05400 0.05507 0.05601 0.06535 0.07714 Eigenvalues --- 0.07988 0.09144 0.09310 0.10083 0.11329 Eigenvalues --- 0.13383 0.14542 0.15652 0.15947 0.15986 Eigenvalues --- 0.16006 0.16040 0.16074 0.16271 0.16454 Eigenvalues --- 0.16999 0.19040 0.19767 0.20968 0.25613 Eigenvalues --- 0.27929 0.29031 0.30570 0.31847 0.34616 Eigenvalues --- 0.34734 0.34763 0.34805 0.34812 0.34814 Eigenvalues --- 0.34824 0.34836 0.34865 0.34914 0.34983 Eigenvalues --- 0.35198 0.37315 0.52593 0.66775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.49170283D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63150 1.06222 -0.71316 -0.67864 2.16877 RFO-DIIS coefs: -1.47069 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00196033 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87638 0.00003 0.00004 0.00001 0.00006 2.87644 R2 2.06588 0.00002 0.00000 0.00001 0.00001 2.06589 R3 2.06587 0.00001 -0.00000 0.00001 0.00001 2.06588 R4 2.07616 -0.00001 -0.00000 0.00001 0.00001 2.07617 R5 2.90818 0.00005 0.00019 -0.00014 0.00005 2.90823 R6 3.81640 -0.00025 -0.00000 -0.00020 -0.00020 3.81620 R7 2.06377 0.00001 -0.00005 0.00004 -0.00001 2.06376 R8 2.90139 -0.00001 0.00031 -0.00016 0.00015 2.90153 R9 2.08669 0.00002 -0.00009 0.00013 0.00004 2.08673 R10 2.92694 -0.00055 0.00019 -0.00119 -0.00100 2.92595 R11 2.07087 0.00001 0.00002 -0.00002 0.00000 2.07087 R12 2.06619 -0.00000 -0.00006 0.00004 -0.00002 2.06617 R13 2.07215 0.00001 -0.00004 0.00003 -0.00000 2.07215 R14 2.07634 -0.00000 -0.00004 0.00005 0.00000 2.07635 R15 2.07416 -0.00002 0.00002 0.00001 0.00003 2.07420 R16 2.89742 0.00078 -0.00057 0.00140 0.00083 2.89824 R17 2.07011 -0.00000 0.00005 -0.00002 0.00003 2.07014 R18 2.07189 -0.00004 0.00008 -0.00009 -0.00002 2.07188 R19 2.06468 0.00003 0.00011 -0.00007 0.00004 2.06472 A1 1.93319 0.00001 0.00008 -0.00008 -0.00000 1.93319 A2 1.95236 -0.00001 -0.00027 0.00037 0.00010 1.95246 A3 1.91149 0.00001 0.00011 -0.00012 -0.00001 1.91148 A4 1.88584 -0.00001 0.00001 -0.00004 -0.00003 1.88582 A5 1.89024 -0.00000 0.00003 -0.00007 -0.00003 1.89021 A6 1.88909 -0.00000 0.00004 -0.00007 -0.00003 1.88906 A7 2.02307 -0.00009 -0.00001 -0.00006 -0.00007 2.02300 A8 1.88035 0.00003 -0.00016 0.00029 0.00012 1.88047 A9 1.92136 -0.00003 -0.00009 -0.00013 -0.00021 1.92115 A10 1.96991 -0.00005 0.00032 -0.00023 0.00009 1.97000 A11 1.88961 0.00006 -0.00017 0.00010 -0.00007 1.88955 A12 1.76158 0.00010 0.00011 0.00005 0.00016 1.76174 A13 1.95862 0.00017 -0.00012 0.00004 -0.00008 1.95855 A14 1.78131 0.00001 0.00023 -0.00039 -0.00016 1.78115 A15 2.03753 -0.00031 -0.00023 0.00010 -0.00013 2.03740 A16 1.86073 -0.00008 -0.00005 0.00000 -0.00005 1.86068 A17 1.96856 0.00009 0.00012 0.00012 0.00024 1.96879 A18 1.83249 0.00013 0.00010 0.00006 0.00016 1.83265 A19 1.92787 0.00006 0.00004 -0.00002 0.00002 1.92789 A20 1.94577 0.00005 -0.00005 0.00019 0.00014 1.94592 A21 1.93676 -0.00003 -0.00007 0.00002 -0.00005 1.93670 A22 1.89284 -0.00005 0.00004 -0.00011 -0.00006 1.89278 A23 1.88254 -0.00002 0.00001 -0.00003 -0.00002 1.88252 A24 1.87587 -0.00001 0.00003 -0.00007 -0.00003 1.87584 A25 1.85718 0.00011 0.00001 0.00021 0.00023 1.85741 A26 1.90046 0.00013 -0.00034 0.00044 0.00010 1.90056 A27 2.05543 -0.00037 0.00033 -0.00028 0.00005 2.05548 A28 1.83872 -0.00002 0.00013 -0.00001 0.00011 1.83883 A29 1.89599 0.00003 -0.00001 -0.00037 -0.00037 1.89562 A30 1.90379 0.00016 -0.00014 0.00003 -0.00011 1.90368 A31 1.95009 -0.00006 0.00040 -0.00045 -0.00005 1.95004 A32 1.91692 0.00003 0.00009 -0.00023 -0.00013 1.91679 A33 1.95634 -0.00003 0.00064 -0.00046 0.00018 1.95652 A34 1.87627 -0.00002 -0.00028 0.00031 0.00003 1.87630 A35 1.87378 0.00001 -0.00053 0.00024 -0.00029 1.87349 A36 1.88743 0.00008 -0.00040 0.00066 0.00027 1.88770 D1 3.02383 0.00004 0.00022 0.00009 0.00031 3.02414 D2 -1.03376 -0.00006 0.00050 -0.00002 0.00047 -1.03329 D3 0.87221 0.00005 0.00051 0.00012 0.00062 0.87283 D4 -1.15432 0.00004 0.00011 0.00023 0.00034 -1.15398 D5 1.07128 -0.00007 0.00039 0.00012 0.00051 1.07179 D6 2.97725 0.00005 0.00040 0.00026 0.00066 2.97790 D7 0.94008 0.00004 0.00006 0.00030 0.00035 0.94044 D8 -3.11751 -0.00007 0.00034 0.00019 0.00052 -3.11698 D9 -1.21154 0.00005 0.00034 0.00032 0.00067 -1.21087 D10 -3.13704 0.00006 0.00075 0.00037 0.00113 -3.13591 D11 -1.15136 0.00005 0.00077 0.00018 0.00096 -1.15040 D12 0.83523 0.00007 0.00094 0.00005 0.00099 0.83622 D13 0.96581 0.00014 0.00071 0.00023 0.00094 0.96676 D14 2.95149 0.00013 0.00073 0.00004 0.00077 2.95226 D15 -1.34511 0.00016 0.00089 -0.00009 0.00080 -1.34431 D16 -0.96889 0.00001 0.00051 0.00023 0.00074 -0.96815 D17 1.01679 0.00000 0.00053 0.00004 0.00057 1.01736 D18 3.00337 0.00002 0.00070 -0.00009 0.00060 3.00397 D19 3.03386 0.00008 -0.00031 -0.00018 -0.00049 3.03337 D20 -1.14349 0.00009 -0.00026 -0.00020 -0.00046 -1.14395 D21 0.94689 0.00009 -0.00030 -0.00014 -0.00044 0.94645 D22 1.09754 0.00002 -0.00050 0.00026 -0.00024 1.09731 D23 -3.07980 0.00003 -0.00045 0.00024 -0.00021 -3.08001 D24 -0.98942 0.00003 -0.00049 0.00030 -0.00019 -0.98961 D25 -0.90472 -0.00013 -0.00065 0.00013 -0.00053 -0.90524 D26 1.20112 -0.00012 -0.00060 0.00011 -0.00049 1.20063 D27 -2.99168 -0.00012 -0.00064 0.00017 -0.00048 -2.99216 D28 -2.89836 -0.00006 -0.00272 -0.00007 -0.00279 -2.90114 D29 -0.92429 0.00004 -0.00273 0.00023 -0.00250 -0.92679 D30 1.25372 0.00008 -0.00297 0.00044 -0.00252 1.25120 D31 1.07843 -0.00008 -0.00243 -0.00036 -0.00279 1.07565 D32 3.05250 0.00001 -0.00244 -0.00006 -0.00250 3.05000 D33 -1.05267 0.00005 -0.00268 0.00015 -0.00253 -1.05520 D34 -0.94080 -0.00011 -0.00249 -0.00046 -0.00295 -0.94375 D35 1.03327 -0.00002 -0.00250 -0.00016 -0.00266 1.03061 D36 -3.07191 0.00002 -0.00274 0.00005 -0.00268 -3.07459 D37 1.01052 -0.00004 -0.00259 -0.00032 -0.00292 1.00761 D38 3.09102 -0.00009 -0.00262 -0.00038 -0.00300 3.08802 D39 -1.09362 0.00000 -0.00264 0.00001 -0.00263 -1.09625 D40 -1.10061 0.00006 -0.00286 -0.00011 -0.00296 -1.10358 D41 0.97988 0.00001 -0.00288 -0.00016 -0.00304 0.97684 D42 3.07843 0.00011 -0.00290 0.00022 -0.00268 3.07575 D43 -3.09630 -0.00002 -0.00293 0.00009 -0.00284 -3.09914 D44 -1.01581 -0.00007 -0.00296 0.00004 -0.00292 -1.01873 D45 1.08274 0.00003 -0.00297 0.00042 -0.00255 1.08019 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.011077 0.001800 NO RMS Displacement 0.001960 0.001200 NO Predicted change in Energy=-1.182387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189519 -0.451373 -0.010986 2 6 0 -0.113698 -0.349938 1.505881 3 6 0 1.286967 -0.104151 2.094225 4 6 0 1.266827 -0.024382 3.627445 5 1 0 2.287485 0.040477 4.021093 6 1 0 0.705582 0.846841 3.975917 7 1 0 0.795307 -0.914634 4.060469 8 1 0 1.813788 -1.039003 1.833688 9 6 0 2.126851 1.023369 1.445638 10 1 0 3.155836 0.891744 1.807753 11 1 0 2.175688 0.852062 0.362572 12 6 0 1.698376 2.472978 1.704924 13 1 0 1.676825 2.704208 2.775499 14 1 0 2.409816 3.161024 1.233205 15 1 0 0.703694 2.685275 1.305777 16 35 0 -1.466858 1.026760 2.099021 17 1 0 -0.523173 -1.253340 1.962901 18 1 0 -1.193648 -0.742840 -0.330218 19 1 0 0.057996 0.496901 -0.495374 20 1 0 0.519342 -1.212984 -0.363862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522144 0.000000 3 C 2.594703 1.538968 0.000000 4 C 3.942264 2.552033 1.535426 0.000000 5 H 4.757638 3.499199 2.175953 1.095859 0.000000 6 H 4.287418 2.864363 2.187043 1.093370 1.776142 7 H 4.214408 2.769673 2.182826 1.096536 1.772113 8 H 2.785923 2.073034 1.104251 2.132179 2.484835 9 C 3.108406 2.628624 1.548344 2.568599 2.761312 10 H 4.037719 3.510379 2.136948 2.778294 2.525384 11 H 2.726296 2.827233 2.168592 3.500511 3.749126 12 C 3.880763 3.360371 2.638637 3.181057 3.410095 13 H 4.604935 3.761079 2.915991 2.887752 3.003311 14 H 4.621035 4.332359 3.558583 4.145554 4.186299 15 H 3.517137 3.149713 2.956815 3.612409 4.108076 16 Br 2.875517 2.019444 2.977001 3.303637 4.331536 17 H 2.156550 1.092095 2.148136 2.735899 3.716169 18 H 1.093223 2.166085 3.526939 4.715211 5.627235 19 H 1.093215 2.179825 2.928764 4.327892 5.057412 20 H 1.098662 2.154420 2.803739 4.231081 4.891352 6 7 8 9 10 6 H 0.000000 7 H 1.765784 0.000000 8 H 3.061646 2.451800 0.000000 9 C 2.907487 3.516561 2.121785 0.000000 10 H 3.272109 3.729589 2.351500 1.098755 0.000000 11 H 3.900961 4.324478 2.423073 1.097617 1.746658 12 C 2.964350 4.223747 3.516236 1.533684 2.152920 13 H 2.415394 3.940082 3.862305 2.190040 2.531607 14 H 3.972698 5.216421 4.284397 2.166741 2.456885 15 H 3.241835 4.533880 3.921894 2.192457 3.079242 16 Br 2.876561 3.568428 3.885926 3.652624 4.633829 17 H 3.157979 2.500580 2.350324 3.531797 4.261522 18 H 4.967591 4.823234 3.716836 4.159191 5.114763 19 H 4.531475 4.826154 3.296413 2.885283 3.880324 20 H 4.807416 4.442958 2.556382 3.295399 4.012094 11 12 13 14 15 11 H 0.000000 12 C 2.158032 0.000000 13 H 3.082454 1.095473 0.000000 14 H 2.478734 1.096391 1.767661 0.000000 15 H 2.533193 1.092603 1.762788 1.772697 0.000000 16 Br 4.039048 3.502223 3.626871 4.509248 2.844504 17 H 3.778574 4.345950 4.600271 5.349906 4.177284 18 H 3.791582 4.779863 5.455935 5.537996 4.245982 19 H 2.312321 3.381869 4.265140 3.951784 2.906897 20 H 2.745106 4.388202 5.151674 5.025581 4.244774 16 17 18 19 20 16 Br 0.000000 17 H 2.471422 0.000000 18 H 3.017835 2.443060 0.000000 19 H 3.055620 3.073145 1.769420 0.000000 20 H 3.876498 2.549960 1.776654 1.775907 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.311311 2.160053 0.377946 2 6 0 -0.164022 0.954751 -0.539920 3 6 0 1.269528 0.430825 -0.737045 4 6 0 1.320969 -0.778127 -1.682201 5 1 0 2.359906 -1.058674 -1.889103 6 1 0 0.807615 -1.643398 -1.254145 7 1 0 0.837582 -0.548699 -2.639328 8 1 0 1.750163 1.269504 -1.270877 9 6 0 2.119554 0.229673 0.541378 10 1 0 3.158322 0.102011 0.206823 11 1 0 2.113632 1.160928 1.122318 12 6 0 1.755574 -0.939438 1.464896 13 1 0 1.790333 -1.898946 0.937450 14 1 0 2.469473 -0.993537 2.295254 15 1 0 0.752298 -0.834714 1.884718 16 35 0 -1.438829 -0.471338 0.107606 17 1 0 -0.584864 1.178264 -1.522572 18 1 0 -1.338571 2.533829 0.364996 19 1 0 -0.051773 1.918488 1.412066 20 1 0 0.353161 2.965355 0.035860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0889492 1.1630779 1.0840077 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.1075267007 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000488 0.000336 0.000224 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=61475010. 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) = -2808.18955941 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0065 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 6 0.000100814 -0.000074911 -0.000017279 2 6 -0.000424425 0.000193076 0.000157221 3 6 0.000440214 0.000207436 0.000170468 4 6 0.000009049 -0.000013173 -0.000110203 5 1 -0.000005526 -0.000002187 0.000039629 6 1 0.000012707 0.000011826 0.000023985 7 1 -0.000004371 -0.000012353 0.000000256 8 1 -0.000051940 -0.000031242 -0.000035206 9 6 -0.000159207 -0.000762629 -0.000444932 10 1 -0.000039516 0.000056770 0.000125107 11 1 0.000034651 -0.000008012 0.000030061 12 6 -0.000229914 0.000634968 0.000110328 13 1 0.000045903 -0.000030352 -0.000009573 14 1 0.000026506 -0.000023768 0.000092265 15 1 -0.000029747 -0.000064341 0.000047006 16 35 0.000248122 -0.000047445 -0.000157847 17 1 0.000053844 -0.000058527 -0.000018065 18 1 -0.000020404 0.000009745 -0.000011168 19 1 0.000010214 0.000009664 0.000002516 20 1 -0.000016972 0.000005453 0.000005431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762629 RMS 0.000180577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583531 RMS 0.000098607 Search for a local minimum. Step number 26 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 DE= -1.76D-06 DEPred=-1.18D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 4.0111D+00 3.6661D-02 Trust test= 1.49D+00 RLast= 1.22D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00225 0.00277 0.00344 0.00756 Eigenvalues --- 0.03400 0.04457 0.05102 0.05375 0.05392 Eigenvalues --- 0.05422 0.05530 0.05593 0.06321 0.07667 Eigenvalues --- 0.08010 0.09060 0.09358 0.10074 0.10467 Eigenvalues --- 0.13418 0.14616 0.15526 0.15951 0.15992 Eigenvalues --- 0.16006 0.16043 0.16090 0.16273 0.16339 Eigenvalues --- 0.16831 0.19189 0.19706 0.20918 0.26272 Eigenvalues --- 0.28218 0.28747 0.29835 0.31234 0.33033 Eigenvalues --- 0.34664 0.34779 0.34796 0.34806 0.34813 Eigenvalues --- 0.34822 0.34824 0.34867 0.34920 0.34950 Eigenvalues --- 0.35024 0.35341 0.38525 0.52928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.16304900D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.64673 -2.00000 0.27308 0.00002 0.07661 RFO-DIIS coefs: 0.00357 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00636289 RMS(Int)= 0.00001409 Iteration 2 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87644 0.00002 0.00021 0.00001 0.00023 2.87666 R2 2.06589 0.00002 0.00005 0.00002 0.00006 2.06596 R3 2.06588 0.00001 0.00001 0.00003 0.00004 2.06592 R4 2.07617 -0.00002 -0.00002 -0.00004 -0.00006 2.07611 R5 2.90823 0.00005 0.00037 0.00016 0.00053 2.90876 R6 3.81620 -0.00025 -0.00106 -0.00084 -0.00190 3.81430 R7 2.06376 0.00002 0.00002 0.00008 0.00009 2.06386 R8 2.90153 -0.00005 0.00012 -0.00033 -0.00021 2.90132 R9 2.08673 0.00001 -0.00000 0.00007 0.00006 2.08679 R10 2.92595 -0.00032 -0.00043 -0.00081 -0.00124 2.92471 R11 2.07087 0.00001 0.00003 0.00001 0.00004 2.07091 R12 2.06617 0.00001 -0.00001 0.00008 0.00007 2.06624 R13 2.07215 0.00001 0.00001 0.00002 0.00003 2.07219 R14 2.07635 -0.00000 0.00002 0.00000 0.00002 2.07637 R15 2.07420 -0.00003 -0.00006 -0.00009 -0.00015 2.07405 R16 2.89824 0.00058 0.00047 0.00168 0.00214 2.90039 R17 2.07014 -0.00002 0.00009 -0.00008 0.00001 2.07015 R18 2.07188 -0.00004 -0.00003 -0.00010 -0.00013 2.07175 R19 2.06472 -0.00000 -0.00001 -0.00015 -0.00016 2.06456 A1 1.93319 0.00001 0.00000 -0.00001 -0.00001 1.93318 A2 1.95246 -0.00002 0.00006 -0.00001 0.00004 1.95251 A3 1.91148 0.00001 0.00006 -0.00000 0.00006 1.91154 A4 1.88582 -0.00000 -0.00016 -0.00004 -0.00020 1.88561 A5 1.89021 -0.00000 -0.00001 0.00004 0.00003 1.89024 A6 1.88906 0.00000 0.00005 0.00004 0.00008 1.88914 A7 2.02300 -0.00010 -0.00033 -0.00046 -0.00079 2.02221 A8 1.88047 0.00003 0.00020 -0.00004 0.00015 1.88063 A9 1.92115 -0.00001 -0.00061 0.00023 -0.00038 1.92077 A10 1.97000 -0.00004 0.00040 -0.00044 -0.00005 1.96995 A11 1.88955 0.00006 -0.00035 0.00036 0.00001 1.88955 A12 1.76174 0.00008 0.00082 0.00050 0.00133 1.76306 A13 1.95855 0.00013 -0.00036 -0.00024 -0.00060 1.95795 A14 1.78115 0.00001 -0.00035 -0.00031 -0.00065 1.78049 A15 2.03740 -0.00025 -0.00024 -0.00013 -0.00037 2.03703 A16 1.86068 -0.00006 0.00015 0.00011 0.00026 1.86094 A17 1.96879 0.00007 0.00043 0.00017 0.00060 1.96939 A18 1.83265 0.00011 0.00038 0.00043 0.00082 1.83347 A19 1.92789 0.00005 0.00037 0.00016 0.00053 1.92842 A20 1.94592 0.00003 0.00017 -0.00009 0.00008 1.94600 A21 1.93670 -0.00002 -0.00025 -0.00005 -0.00029 1.93641 A22 1.89278 -0.00004 -0.00021 -0.00004 -0.00025 1.89252 A23 1.88252 -0.00002 -0.00015 -0.00000 -0.00015 1.88237 A24 1.87584 -0.00000 0.00005 0.00001 0.00006 1.87590 A25 1.85741 0.00008 -0.00009 -0.00000 -0.00009 1.85732 A26 1.90056 0.00012 0.00041 0.00060 0.00101 1.90157 A27 2.05548 -0.00031 -0.00028 -0.00010 -0.00038 2.05510 A28 1.83883 -0.00002 0.00041 0.00023 0.00064 1.83947 A29 1.89562 0.00002 -0.00087 -0.00082 -0.00169 1.89394 A30 1.90368 0.00014 0.00046 0.00012 0.00058 1.90426 A31 1.95004 -0.00007 -0.00033 -0.00054 -0.00086 1.94918 A32 1.91679 0.00003 0.00001 -0.00009 -0.00009 1.91670 A33 1.95652 -0.00004 0.00027 -0.00022 0.00005 1.95657 A34 1.87630 -0.00002 -0.00036 0.00004 -0.00031 1.87598 A35 1.87349 0.00004 -0.00020 0.00034 0.00015 1.87363 A36 1.88770 0.00007 0.00060 0.00051 0.00112 1.88882 D1 3.02414 0.00005 0.00034 0.00120 0.00154 3.02567 D2 -1.03329 -0.00006 0.00079 0.00021 0.00100 -1.03229 D3 0.87283 0.00005 0.00156 0.00088 0.00244 0.87527 D4 -1.15398 0.00004 0.00017 0.00112 0.00130 -1.15268 D5 1.07179 -0.00007 0.00063 0.00013 0.00076 1.07254 D6 2.97790 0.00004 0.00140 0.00080 0.00220 2.98010 D7 0.94044 0.00004 0.00031 0.00116 0.00147 0.94191 D8 -3.11698 -0.00007 0.00076 0.00016 0.00093 -3.11606 D9 -1.21087 0.00004 0.00153 0.00084 0.00237 -1.20850 D10 -3.13591 0.00005 0.00575 0.00120 0.00695 -3.12895 D11 -1.15040 0.00004 0.00558 0.00107 0.00665 -1.14375 D12 0.83622 0.00006 0.00572 0.00134 0.00705 0.84327 D13 0.96676 0.00012 0.00540 0.00205 0.00745 0.97420 D14 2.95226 0.00011 0.00524 0.00191 0.00715 2.95941 D15 -1.34431 0.00014 0.00537 0.00218 0.00755 -1.33676 D16 -0.96815 0.00001 0.00441 0.00146 0.00588 -0.96227 D17 1.01736 -0.00000 0.00425 0.00133 0.00558 1.02293 D18 3.00397 0.00002 0.00438 0.00159 0.00598 3.00995 D19 3.03337 0.00006 0.00071 0.00070 0.00141 3.03477 D20 -1.14395 0.00007 0.00081 0.00070 0.00151 -1.14244 D21 0.94645 0.00007 0.00081 0.00063 0.00144 0.94789 D22 1.09731 0.00002 0.00120 0.00112 0.00232 1.09963 D23 -3.08001 0.00003 0.00130 0.00112 0.00242 -3.07759 D24 -0.98961 0.00003 0.00131 0.00105 0.00236 -0.98726 D25 -0.90524 -0.00011 0.00043 0.00044 0.00087 -0.90437 D26 1.20063 -0.00010 0.00053 0.00044 0.00096 1.20159 D27 -2.99216 -0.00010 0.00053 0.00037 0.00090 -2.99126 D28 -2.90114 -0.00005 0.00340 -0.00026 0.00313 -2.89801 D29 -0.92679 0.00003 0.00402 0.00027 0.00429 -0.92249 D30 1.25120 0.00008 0.00480 0.00088 0.00569 1.25688 D31 1.07565 -0.00006 0.00373 0.00006 0.00379 1.07943 D32 3.05000 0.00002 0.00435 0.00060 0.00495 3.05495 D33 -1.05520 0.00006 0.00513 0.00120 0.00634 -1.04886 D34 -0.94375 -0.00009 0.00311 -0.00042 0.00269 -0.94106 D35 1.03061 -0.00001 0.00373 0.00012 0.00385 1.03446 D36 -3.07459 0.00004 0.00451 0.00073 0.00524 -3.06935 D37 1.00761 -0.00004 -0.00131 -0.00185 -0.00316 1.00444 D38 3.08802 -0.00008 -0.00196 -0.00220 -0.00416 3.08386 D39 -1.09625 -0.00001 -0.00101 -0.00176 -0.00277 -1.09903 D40 -1.10358 0.00006 -0.00029 -0.00111 -0.00140 -1.10497 D41 0.97684 0.00002 -0.00093 -0.00146 -0.00239 0.97445 D42 3.07575 0.00009 0.00001 -0.00102 -0.00101 3.07474 D43 -3.09914 -0.00000 -0.00056 -0.00100 -0.00156 -3.10070 D44 -1.01873 -0.00005 -0.00120 -0.00136 -0.00256 -1.02128 D45 1.08019 0.00003 -0.00026 -0.00091 -0.00117 1.07901 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.021887 0.001800 NO RMS Displacement 0.006361 0.001200 NO Predicted change in Energy=-3.356835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189439 -0.458358 -0.011331 2 6 0 -0.114668 -0.348583 1.505126 3 6 0 1.286775 -0.102631 2.092278 4 6 0 1.267281 -0.023944 3.625450 5 1 0 2.287833 0.042484 4.019170 6 1 0 0.704579 0.845993 3.974902 7 1 0 0.797542 -0.915476 4.057823 8 1 0 1.812969 -1.037553 1.830585 9 6 0 2.124771 1.025289 1.443508 10 1 0 3.154933 0.892051 1.801701 11 1 0 2.169231 0.857972 0.359710 12 6 0 1.699533 2.475578 1.710908 13 1 0 1.681348 2.700887 2.782810 14 1 0 2.411764 3.164319 1.241562 15 1 0 0.704228 2.691678 1.315611 16 35 0 -1.463727 1.034489 2.089294 17 1 0 -0.525840 -1.249066 1.966480 18 1 0 -1.194400 -0.747831 -0.329876 19 1 0 0.061901 0.486266 -0.500902 20 1 0 0.516870 -1.224566 -0.359243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522263 0.000000 3 C 2.594402 1.539247 0.000000 4 C 3.941691 2.551656 1.535314 0.000000 5 H 4.757379 3.499337 2.176256 1.095881 0.000000 6 H 4.288433 2.863210 2.187033 1.093408 1.776029 7 H 4.212019 2.769432 2.182529 1.096553 1.772046 8 H 2.781683 2.072773 1.104284 2.132304 2.486339 9 C 3.110198 2.628005 1.547689 2.568473 2.761617 10 H 4.036770 3.509618 2.136314 2.779989 2.528002 11 H 2.726485 2.825588 2.168704 3.500907 3.751098 12 C 3.891311 3.362968 2.638744 3.178038 3.405013 13 H 4.613881 3.762634 2.914144 2.882048 2.993914 14 H 4.632471 4.335067 3.558410 4.142196 4.180469 15 H 3.533007 3.154313 2.958164 3.609292 4.103080 16 Br 2.874896 2.018440 2.976292 3.307334 4.333901 17 H 2.156415 1.092145 2.148421 2.732835 3.714619 18 H 1.093258 2.166207 3.526945 4.714710 5.627143 19 H 1.093236 2.179977 2.927746 4.328977 5.057941 20 H 1.098631 2.154544 2.803827 4.228757 4.890012 6 7 8 9 10 6 H 0.000000 7 H 1.765869 0.000000 8 H 3.061760 2.450833 0.000000 9 C 2.908101 3.516070 2.121878 0.000000 10 H 3.275539 3.730218 2.350547 1.098766 0.000000 11 H 3.900637 4.324661 2.425575 1.097538 1.747028 12 C 2.961613 4.221474 3.516999 1.534819 2.152670 13 H 2.411596 3.935080 3.860051 2.190430 2.530991 14 H 3.969920 5.213614 4.285002 2.167625 2.455455 15 H 3.237033 4.532107 3.924496 2.193435 3.079107 16 Br 2.879687 3.576424 3.885489 3.646155 4.629796 17 H 3.152295 2.497266 2.352283 3.531562 4.261411 18 H 4.967647 4.821601 3.714269 4.160017 5.113661 19 H 4.535996 4.825766 3.289999 2.885604 3.877304 20 H 4.807001 4.436753 2.551507 3.301076 4.013617 11 12 13 14 15 11 H 0.000000 12 C 2.159398 0.000000 13 H 3.083145 1.095476 0.000000 14 H 2.481073 1.096323 1.767405 0.000000 15 H 2.534258 1.092517 1.762816 1.773289 0.000000 16 Br 4.027531 3.496588 3.626202 4.502695 2.836351 17 H 3.779515 4.346329 4.597848 5.350981 4.179254 18 H 3.790534 4.788530 5.463735 5.547861 4.259418 19 H 2.306439 3.395778 4.279009 3.966108 2.928506 20 H 2.753935 4.401736 5.161171 5.041381 4.263474 16 17 18 19 20 16 Br 0.000000 17 H 2.471708 0.000000 18 H 3.016884 2.443657 0.000000 19 H 3.055684 3.073238 1.769333 0.000000 20 H 3.875749 2.548888 1.776678 1.775953 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.321432 2.155123 0.409354 2 6 0 -0.166620 0.963473 -0.525144 3 6 0 1.270280 0.448956 -0.724826 4 6 0 1.330771 -0.739962 -1.694366 5 1 0 2.371545 -1.014139 -1.900691 6 1 0 0.816777 -1.615168 -1.287715 7 1 0 0.852889 -0.491606 -2.649551 8 1 0 1.750010 1.300490 -1.238823 9 6 0 2.112998 0.224834 0.553821 10 1 0 3.154676 0.111218 0.223237 11 1 0 2.097000 1.141916 1.156561 12 6 0 1.752127 -0.969857 1.447215 13 1 0 1.795754 -1.915367 0.895695 14 1 0 2.463180 -1.040391 2.278691 15 1 0 0.746233 -0.882139 1.864439 16 35 0 -1.435952 -0.476652 0.098501 17 1 0 -0.584894 1.199911 -1.505922 18 1 0 -1.350563 2.523922 0.399913 19 1 0 -0.062588 1.900347 1.440496 20 1 0 0.339563 2.968435 0.079807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0865747 1.1653399 1.0845105 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.2144012618 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009312 0.001217 -0.001427 Ang= -1.09 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61475010. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18956140 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0065 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 6 0.000034871 -0.000039961 -0.000019298 2 6 -0.000176412 0.000098496 0.000036948 3 6 0.000065833 -0.000064454 0.000111691 4 6 0.000005563 0.000007396 -0.000036810 5 1 -0.000004946 0.000002804 0.000012327 6 1 -0.000002628 0.000003953 -0.000001843 7 1 0.000003326 -0.000002094 0.000002306 8 1 -0.000000302 0.000010015 -0.000005320 9 6 -0.000027133 -0.000056625 -0.000199015 10 1 -0.000013892 -0.000003502 0.000042885 11 1 0.000046092 0.000007008 0.000026226 12 6 -0.000083161 0.000162051 0.000063021 13 1 0.000042456 -0.000022583 -0.000014788 14 1 0.000010115 -0.000019507 0.000011939 15 1 0.000036946 -0.000024190 -0.000014822 16 35 0.000048848 -0.000047401 -0.000024700 17 1 0.000029115 -0.000017209 -0.000003680 18 1 -0.000001773 0.000000130 -0.000004734 19 1 -0.000005598 0.000001273 0.000014918 20 1 -0.000007320 0.000004400 0.000002748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199015 RMS 0.000052572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099393 RMS 0.000022082 Search for a local minimum. Step number 27 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.99D-06 DEPred=-3.36D-06 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 4.0111D+00 8.0669D-02 Trust test= 5.94D-01 RLast= 2.69D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00222 0.00272 0.00353 0.00769 Eigenvalues --- 0.03243 0.04386 0.04886 0.05187 0.05380 Eigenvalues --- 0.05393 0.05484 0.05595 0.05613 0.07685 Eigenvalues --- 0.08046 0.09077 0.09386 0.10106 0.10481 Eigenvalues --- 0.13382 0.14632 0.15076 0.15937 0.15987 Eigenvalues --- 0.16005 0.16051 0.16101 0.16237 0.16267 Eigenvalues --- 0.16722 0.19034 0.19738 0.20918 0.26041 Eigenvalues --- 0.28267 0.28888 0.29649 0.32289 0.32367 Eigenvalues --- 0.34681 0.34767 0.34806 0.34810 0.34813 Eigenvalues --- 0.34821 0.34824 0.34868 0.34943 0.35013 Eigenvalues --- 0.35059 0.35350 0.38422 0.54433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.79969849D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33887 -0.90859 0.67420 -0.10448 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081555 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87666 0.00001 0.00003 0.00005 0.00008 2.87674 R2 2.06596 0.00000 0.00001 0.00001 0.00003 2.06598 R3 2.06592 -0.00001 0.00002 -0.00002 -0.00001 2.06591 R4 2.07611 -0.00001 -0.00002 -0.00002 -0.00004 2.07607 R5 2.90876 0.00007 0.00013 0.00026 0.00039 2.90915 R6 3.81430 -0.00007 -0.00051 -0.00034 -0.00085 3.81344 R7 2.06386 0.00000 0.00004 -0.00003 0.00001 2.06387 R8 2.90132 -0.00003 -0.00016 0.00004 -0.00011 2.90121 R9 2.08679 -0.00001 0.00002 -0.00004 -0.00002 2.08677 R10 2.92471 0.00007 -0.00006 0.00016 0.00010 2.92481 R11 2.07091 0.00000 0.00001 0.00001 0.00002 2.07093 R12 2.06624 0.00000 0.00003 -0.00002 0.00001 2.06625 R13 2.07219 0.00000 0.00002 -0.00000 0.00002 2.07220 R14 2.07637 0.00000 0.00001 0.00001 0.00002 2.07639 R15 2.07405 -0.00003 -0.00005 -0.00006 -0.00011 2.07394 R16 2.90039 0.00010 0.00044 -0.00003 0.00041 2.90080 R17 2.07015 -0.00002 -0.00002 -0.00002 -0.00004 2.07011 R18 2.07175 -0.00001 -0.00004 -0.00001 -0.00005 2.07170 R19 2.06456 -0.00003 -0.00008 -0.00000 -0.00008 2.06448 A1 1.93318 0.00001 -0.00000 0.00010 0.00010 1.93328 A2 1.95251 -0.00002 -0.00001 -0.00021 -0.00022 1.95229 A3 1.91154 0.00001 0.00001 0.00008 0.00010 1.91163 A4 1.88561 0.00000 -0.00004 -0.00004 -0.00008 1.88554 A5 1.89024 -0.00000 0.00002 0.00000 0.00002 1.89026 A6 1.88914 0.00001 0.00002 0.00006 0.00008 1.88922 A7 2.02221 -0.00003 -0.00026 -0.00009 -0.00034 2.02187 A8 1.88063 0.00001 0.00004 0.00019 0.00023 1.88086 A9 1.92077 0.00001 0.00004 -0.00023 -0.00019 1.92058 A10 1.96995 0.00002 -0.00009 0.00034 0.00025 1.97020 A11 1.88955 -0.00001 0.00004 -0.00042 -0.00038 1.88917 A12 1.76306 0.00001 0.00030 0.00024 0.00055 1.76361 A13 1.95795 -0.00001 -0.00010 0.00001 -0.00009 1.95786 A14 1.78049 -0.00000 -0.00014 0.00008 -0.00006 1.78043 A15 2.03703 0.00003 -0.00002 0.00005 0.00003 2.03706 A16 1.86094 0.00001 0.00008 0.00007 0.00015 1.86109 A17 1.96939 -0.00001 0.00007 -0.00004 0.00003 1.96943 A18 1.83347 -0.00001 0.00012 -0.00018 -0.00006 1.83341 A19 1.92842 0.00002 0.00010 0.00013 0.00023 1.92866 A20 1.94600 -0.00001 0.00001 -0.00002 -0.00001 1.94600 A21 1.93641 -0.00000 -0.00004 -0.00001 -0.00005 1.93636 A22 1.89252 -0.00001 -0.00005 -0.00004 -0.00008 1.89244 A23 1.88237 -0.00001 -0.00003 -0.00007 -0.00010 1.88226 A24 1.87590 0.00000 -0.00001 -0.00000 -0.00001 1.87589 A25 1.85732 -0.00003 -0.00018 -0.00032 -0.00050 1.85682 A26 1.90157 0.00003 0.00025 0.00026 0.00050 1.90207 A27 2.05510 0.00001 -0.00010 0.00001 -0.00009 2.05501 A28 1.83947 0.00000 0.00018 -0.00007 0.00010 1.83957 A29 1.89394 -0.00001 -0.00032 -0.00007 -0.00039 1.89355 A30 1.90426 0.00000 0.00019 0.00017 0.00036 1.90461 A31 1.94918 -0.00004 -0.00028 -0.00012 -0.00040 1.94877 A32 1.91670 -0.00002 0.00002 -0.00016 -0.00014 1.91656 A33 1.95657 -0.00002 -0.00008 0.00007 -0.00000 1.95657 A34 1.87598 0.00001 -0.00008 -0.00003 -0.00010 1.87588 A35 1.87363 0.00004 0.00013 0.00020 0.00033 1.87397 A36 1.88882 0.00002 0.00030 0.00005 0.00034 1.88916 D1 3.02567 -0.00001 0.00040 -0.00103 -0.00063 3.02504 D2 -1.03229 0.00000 0.00012 -0.00048 -0.00036 -1.03265 D3 0.87527 0.00002 0.00051 -0.00021 0.00030 0.87556 D4 -1.15268 -0.00001 0.00035 -0.00115 -0.00080 -1.15348 D5 1.07254 -0.00001 0.00006 -0.00060 -0.00054 1.07200 D6 2.98010 0.00001 0.00045 -0.00033 0.00012 2.98022 D7 0.94191 -0.00001 0.00038 -0.00115 -0.00078 0.94113 D8 -3.11606 -0.00000 0.00009 -0.00060 -0.00051 -3.11657 D9 -1.20850 0.00001 0.00048 -0.00033 0.00015 -1.20835 D10 -3.12895 0.00000 0.00047 0.00034 0.00081 -3.12814 D11 -1.14375 0.00001 0.00044 0.00047 0.00092 -1.14283 D12 0.84327 0.00001 0.00048 0.00033 0.00082 0.84409 D13 0.97420 0.00000 0.00071 -0.00015 0.00056 0.97477 D14 2.95941 0.00000 0.00068 -0.00001 0.00067 2.96008 D15 -1.33676 0.00000 0.00072 -0.00015 0.00057 -1.33619 D16 -0.96227 -0.00001 0.00037 -0.00036 0.00000 -0.96227 D17 1.02293 -0.00001 0.00034 -0.00023 0.00011 1.02304 D18 3.00995 -0.00001 0.00038 -0.00037 0.00001 3.00996 D19 3.03477 -0.00001 0.00033 0.00062 0.00095 3.03572 D20 -1.14244 -0.00000 0.00035 0.00065 0.00100 -1.14144 D21 0.94789 -0.00001 0.00032 0.00063 0.00095 0.94884 D22 1.09963 -0.00000 0.00050 0.00048 0.00098 1.10060 D23 -3.07759 0.00000 0.00052 0.00051 0.00103 -3.07656 D24 -0.98726 -0.00000 0.00049 0.00049 0.00098 -0.98627 D25 -0.90437 0.00001 0.00027 0.00067 0.00094 -0.90343 D26 1.20159 0.00001 0.00029 0.00070 0.00099 1.20259 D27 -2.99126 0.00001 0.00026 0.00068 0.00095 -2.99031 D28 -2.89801 -0.00001 0.00000 -0.00016 -0.00015 -2.89816 D29 -0.92249 -0.00002 0.00024 -0.00028 -0.00005 -0.92254 D30 1.25688 0.00002 0.00063 0.00018 0.00082 1.25770 D31 1.07943 -0.00001 0.00010 -0.00019 -0.00009 1.07934 D32 3.05495 -0.00001 0.00033 -0.00032 0.00001 3.05496 D33 -1.04886 0.00003 0.00073 0.00015 0.00088 -1.04798 D34 -0.94106 -0.00001 -0.00011 -0.00015 -0.00026 -0.94132 D35 1.03446 -0.00001 0.00013 -0.00027 -0.00015 1.03431 D36 -3.06935 0.00003 0.00052 0.00019 0.00071 -3.06864 D37 1.00444 -0.00002 -0.00019 -0.00016 -0.00035 1.00409 D38 3.08386 -0.00004 -0.00045 -0.00037 -0.00083 3.08304 D39 -1.09903 -0.00004 -0.00011 -0.00038 -0.00049 -1.09952 D40 -1.10497 0.00003 0.00037 0.00032 0.00069 -1.10428 D41 0.97445 0.00001 0.00011 0.00010 0.00021 0.97466 D42 3.07474 0.00001 0.00045 0.00010 0.00055 3.07529 D43 -3.10070 0.00003 0.00023 0.00035 0.00059 -3.10011 D44 -1.02128 0.00001 -0.00003 0.00014 0.00011 -1.02117 D45 1.07901 0.00001 0.00031 0.00013 0.00045 1.07946 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002494 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-2.367010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189650 -0.459172 -0.011342 2 6 0 -0.115214 -0.348345 1.505099 3 6 0 1.286559 -0.102421 2.092014 4 6 0 1.267279 -0.023726 3.625129 5 1 0 2.287759 0.043635 4.018901 6 1 0 0.703814 0.845688 3.974663 7 1 0 0.798415 -0.915699 4.057563 8 1 0 1.812617 -1.037342 1.830096 9 6 0 2.124530 1.025477 1.443052 10 1 0 3.154575 0.891829 1.801460 11 1 0 2.169107 0.858590 0.359251 12 6 0 1.699939 2.475983 1.711542 13 1 0 1.682474 2.700250 2.783653 14 1 0 2.412561 3.164579 1.242638 15 1 0 0.704631 2.692745 1.316729 16 35 0 -1.463876 1.034857 2.088310 17 1 0 -0.525987 -1.248845 1.966790 18 1 0 -1.194444 -0.749151 -0.330000 19 1 0 0.061379 0.485336 -0.501284 20 1 0 0.517016 -1.225274 -0.358697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522305 0.000000 3 C 2.594335 1.539454 0.000000 4 C 3.941595 2.551704 1.535254 0.000000 5 H 4.757439 3.499590 2.176379 1.095889 0.000000 6 H 4.288260 2.862739 2.186977 1.093411 1.775987 7 H 4.211968 2.769780 2.182449 1.096562 1.771993 8 H 2.781052 2.072891 1.104272 2.132359 2.486994 9 C 3.110446 2.628249 1.547741 2.568495 2.761459 10 H 4.036743 3.509613 2.135986 2.779550 2.527419 11 H 2.727191 2.826267 2.169079 3.501105 3.751169 12 C 3.892815 3.363664 2.638903 3.177665 3.403786 13 H 4.615061 3.763020 2.913774 2.881061 2.991623 14 H 4.634171 4.335801 3.558456 4.141645 4.178936 15 H 3.535263 3.155291 2.958490 3.608947 4.101928 16 Br 2.874772 2.017988 2.976292 3.307812 4.334106 17 H 2.156319 1.092151 2.148324 2.732546 3.714678 18 H 1.093271 2.166326 3.527009 4.714803 5.627361 19 H 1.093231 2.179858 2.927751 4.329044 5.058057 20 H 1.098611 2.154635 2.803388 4.228177 4.889686 6 7 8 9 10 6 H 0.000000 7 H 1.765872 0.000000 8 H 3.061767 2.450512 0.000000 9 C 2.908577 3.516022 2.121866 0.000000 10 H 3.275847 3.729429 2.350185 1.098776 0.000000 11 H 3.901084 4.324859 2.425908 1.097480 1.747059 12 C 2.961730 4.221382 3.517130 1.535035 2.152578 13 H 2.411572 3.934398 3.859508 2.190317 2.530251 14 H 3.970017 5.213246 4.284995 2.167692 2.455251 15 H 3.236701 4.532310 3.924886 2.193594 3.079039 16 Br 2.879756 3.577791 3.885370 3.645972 4.629560 17 H 3.151355 2.497270 2.352124 3.531584 4.261027 18 H 4.967597 4.821819 3.713689 4.160362 5.113697 19 H 4.536153 4.825889 3.289487 2.885964 3.877592 20 H 4.806432 4.436031 2.550435 3.300951 4.013118 11 12 13 14 15 11 H 0.000000 12 C 2.159808 0.000000 13 H 3.083220 1.095456 0.000000 14 H 2.481377 1.096296 1.767302 0.000000 15 H 2.534872 1.092475 1.762981 1.773455 0.000000 16 Br 4.027317 3.496931 3.627197 4.503070 2.836609 17 H 3.780079 4.346751 4.597817 5.351428 4.180088 18 H 3.791223 4.790286 5.465333 5.549862 4.262025 19 H 2.307023 3.397669 4.280725 3.968333 2.931143 20 H 2.754513 4.402783 5.161627 5.042636 4.265340 16 17 18 19 20 16 Br 0.000000 17 H 2.471781 0.000000 18 H 3.017202 2.443721 0.000000 19 H 3.055221 3.073073 1.769291 0.000000 20 H 3.875561 2.548784 1.776685 1.775985 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.322693 2.154589 0.412082 2 6 0 -0.167374 0.963960 -0.523702 3 6 0 1.270141 0.450706 -0.723803 4 6 0 1.331656 -0.736411 -1.695385 5 1 0 2.372577 -1.010387 -1.901286 6 1 0 0.817211 -1.612342 -1.290862 7 1 0 0.854748 -0.486291 -2.650606 8 1 0 1.749437 1.303539 -1.236022 9 6 0 2.112620 0.224883 0.554765 10 1 0 3.154313 0.112467 0.223787 11 1 0 2.096162 1.140608 1.159446 12 6 0 1.752820 -0.972476 1.445387 13 1 0 1.797734 -1.916398 0.891295 14 1 0 2.464111 -1.044344 2.276509 15 1 0 0.746827 -0.886787 1.862684 16 35 0 -1.435807 -0.477241 0.097823 17 1 0 -0.585107 1.201719 -1.504397 18 1 0 -1.351856 2.523340 0.402745 19 1 0 -0.064310 1.898445 1.442995 20 1 0 0.338376 2.968344 0.083847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0865069 1.1653333 1.0843443 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.2086907314 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000827 0.000039 -0.000200 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=61475010. 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) = -2808.18956145 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0065 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 6 0.000009607 0.000003179 -0.000012255 2 6 -0.000018137 -0.000007864 0.000017075 3 6 -0.000006725 -0.000038385 0.000011496 4 6 -0.000001512 0.000005155 -0.000003153 5 1 -0.000002811 0.000001581 -0.000004640 6 1 -0.000004633 0.000006507 -0.000002666 7 1 -0.000000810 0.000002679 -0.000000371 8 1 -0.000001812 0.000006070 0.000004331 9 6 -0.000013746 0.000022405 -0.000039354 10 1 0.000001876 0.000003035 0.000005297 11 1 0.000013450 -0.000000756 0.000002629 12 6 -0.000016708 0.000017434 0.000045566 13 1 0.000013626 -0.000005115 -0.000008773 14 1 -0.000002616 -0.000000737 -0.000012222 15 1 0.000022180 -0.000002847 -0.000018679 16 35 0.000015320 -0.000011358 -0.000001374 17 1 -0.000007664 -0.000000965 0.000009759 18 1 0.000001113 -0.000000372 0.000004462 19 1 0.000003227 -0.000000232 -0.000002181 20 1 -0.000003226 0.000000586 0.000005054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045566 RMS 0.000012787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042084 RMS 0.000007748 Search for a local minimum. Step number 28 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -5.15D-08 DEPred=-2.37D-07 R= 2.18D-01 Trust test= 2.18D-01 RLast= 4.69D-03 DXMaxT set to 2.39D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00220 0.00274 0.00360 0.00783 Eigenvalues --- 0.03369 0.04279 0.04601 0.05198 0.05387 Eigenvalues --- 0.05394 0.05486 0.05597 0.05651 0.07638 Eigenvalues --- 0.07736 0.09034 0.09315 0.10068 0.10415 Eigenvalues --- 0.13392 0.14530 0.14941 0.15940 0.15976 Eigenvalues --- 0.16002 0.16031 0.16075 0.16218 0.16283 Eigenvalues --- 0.16715 0.19018 0.19698 0.20968 0.26009 Eigenvalues --- 0.28159 0.29061 0.30021 0.31629 0.32356 Eigenvalues --- 0.34701 0.34754 0.34799 0.34810 0.34812 Eigenvalues --- 0.34822 0.34843 0.34867 0.34936 0.34991 Eigenvalues --- 0.35000 0.35205 0.38411 0.52613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.90550337D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93771 0.21945 -0.46931 0.35895 -0.04680 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031604 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87674 0.00001 0.00001 0.00002 0.00003 2.87677 R2 2.06598 -0.00000 0.00000 -0.00001 -0.00000 2.06598 R3 2.06591 0.00000 0.00001 -0.00000 0.00001 2.06591 R4 2.07607 -0.00000 -0.00001 -0.00001 -0.00002 2.07606 R5 2.90915 -0.00000 0.00004 -0.00001 0.00002 2.90917 R6 3.81344 -0.00002 -0.00017 0.00001 -0.00016 3.81328 R7 2.06387 0.00001 0.00002 0.00000 0.00002 2.06389 R8 2.90121 -0.00001 -0.00007 0.00003 -0.00005 2.90116 R9 2.08677 -0.00001 0.00001 -0.00003 -0.00002 2.08675 R10 2.92481 0.00004 0.00002 0.00012 0.00013 2.92494 R11 2.07093 -0.00000 0.00000 -0.00001 -0.00001 2.07092 R12 2.06625 0.00000 0.00001 -0.00000 0.00001 2.06626 R13 2.07220 -0.00000 0.00001 -0.00001 0.00000 2.07220 R14 2.07639 0.00000 0.00000 0.00001 0.00001 2.07640 R15 2.07394 -0.00000 -0.00002 0.00000 -0.00002 2.07392 R16 2.90080 0.00001 0.00014 -0.00010 0.00003 2.90083 R17 2.07011 -0.00001 -0.00001 -0.00002 -0.00002 2.07009 R18 2.07170 0.00000 -0.00001 0.00002 0.00000 2.07170 R19 2.06448 -0.00001 -0.00003 -0.00001 -0.00004 2.06444 A1 1.93328 -0.00000 -0.00001 -0.00000 -0.00001 1.93327 A2 1.95229 0.00000 0.00000 -0.00001 -0.00000 1.95229 A3 1.91163 -0.00000 0.00000 -0.00001 -0.00001 1.91163 A4 1.88554 0.00000 -0.00001 0.00001 0.00000 1.88554 A5 1.89026 0.00000 0.00001 -0.00000 0.00001 1.89027 A6 1.88922 0.00000 0.00001 0.00000 0.00001 1.88923 A7 2.02187 -0.00002 -0.00009 0.00001 -0.00009 2.02178 A8 1.88086 0.00001 -0.00000 0.00002 0.00002 1.88087 A9 1.92058 0.00001 0.00004 0.00004 0.00008 1.92065 A10 1.97020 -0.00000 -0.00006 0.00001 -0.00005 1.97015 A11 1.88917 0.00001 0.00005 -0.00002 0.00003 1.88920 A12 1.76361 -0.00000 0.00010 -0.00006 0.00003 1.76364 A13 1.95786 -0.00001 -0.00004 -0.00001 -0.00005 1.95781 A14 1.78043 -0.00000 -0.00006 0.00007 0.00002 1.78045 A15 2.03706 0.00002 -0.00001 0.00005 0.00005 2.03711 A16 1.86109 0.00001 0.00003 0.00003 0.00007 1.86116 A17 1.96943 -0.00001 0.00002 -0.00008 -0.00006 1.96937 A18 1.83341 -0.00000 0.00005 -0.00006 -0.00000 1.83341 A19 1.92866 -0.00000 0.00003 -0.00002 0.00001 1.92867 A20 1.94600 -0.00000 -0.00000 -0.00002 -0.00002 1.94597 A21 1.93636 -0.00000 -0.00001 0.00001 -0.00000 1.93636 A22 1.89244 0.00000 -0.00001 0.00002 0.00001 1.89245 A23 1.88226 0.00000 -0.00001 0.00001 0.00000 1.88226 A24 1.87589 0.00000 0.00000 0.00001 0.00001 1.87590 A25 1.85682 -0.00001 -0.00006 -0.00004 -0.00011 1.85671 A26 1.90207 0.00000 0.00008 0.00002 0.00009 1.90216 A27 2.05501 0.00002 -0.00004 0.00008 0.00004 2.05505 A28 1.83957 0.00000 0.00007 -0.00009 -0.00002 1.83955 A29 1.89355 -0.00001 -0.00011 0.00001 -0.00010 1.89345 A30 1.90461 -0.00000 0.00007 0.00001 0.00008 1.90470 A31 1.94877 -0.00001 -0.00010 0.00005 -0.00005 1.94872 A32 1.91656 -0.00000 0.00002 -0.00007 -0.00005 1.91651 A33 1.95657 -0.00001 -0.00004 -0.00000 -0.00005 1.95652 A34 1.87588 0.00000 -0.00003 0.00004 0.00001 1.87589 A35 1.87397 0.00002 0.00006 0.00010 0.00016 1.87413 A36 1.88916 -0.00000 0.00010 -0.00012 -0.00002 1.88914 D1 3.02504 0.00000 0.00021 0.00006 0.00027 3.02531 D2 -1.03265 -0.00000 0.00005 0.00009 0.00014 -1.03251 D3 0.87556 -0.00000 0.00019 0.00004 0.00023 0.87579 D4 -1.15348 0.00001 0.00019 0.00007 0.00026 -1.15322 D5 1.07200 -0.00000 0.00004 0.00010 0.00014 1.07214 D6 2.98022 0.00000 0.00017 0.00006 0.00022 2.98045 D7 0.94113 0.00001 0.00020 0.00006 0.00027 0.94140 D8 -3.11657 -0.00000 0.00005 0.00010 0.00015 -3.11642 D9 -1.20835 0.00000 0.00018 0.00005 0.00023 -1.20812 D10 -3.12814 -0.00001 0.00013 -0.00011 0.00002 -3.12813 D11 -1.14283 -0.00000 0.00012 -0.00004 0.00008 -1.14275 D12 0.84409 0.00000 0.00015 -0.00004 0.00011 0.84420 D13 0.97477 -0.00001 0.00027 -0.00016 0.00011 0.97488 D14 2.96008 -0.00000 0.00026 -0.00008 0.00018 2.96026 D15 -1.33619 0.00000 0.00028 -0.00008 0.00020 -1.33599 D16 -0.96227 -0.00000 0.00015 -0.00007 0.00008 -0.96219 D17 1.02304 0.00000 0.00014 0.00000 0.00015 1.02319 D18 3.00996 0.00001 0.00017 0.00000 0.00017 3.01013 D19 3.03572 -0.00000 0.00012 0.00011 0.00023 3.03595 D20 -1.14144 -0.00000 0.00013 0.00011 0.00024 -1.14121 D21 0.94884 -0.00000 0.00012 0.00011 0.00023 0.94907 D22 1.10060 0.00000 0.00019 0.00001 0.00020 1.10080 D23 -3.07656 -0.00000 0.00019 0.00001 0.00020 -3.07636 D24 -0.98627 -0.00000 0.00018 0.00001 0.00020 -0.98608 D25 -0.90343 0.00000 0.00010 0.00010 0.00020 -0.90324 D26 1.20259 0.00000 0.00010 0.00010 0.00020 1.20279 D27 -2.99031 0.00000 0.00009 0.00010 0.00019 -2.99012 D28 -2.89816 -0.00001 0.00019 0.00004 0.00023 -2.89794 D29 -0.92254 -0.00001 0.00027 -0.00008 0.00020 -0.92234 D30 1.25770 0.00000 0.00041 0.00002 0.00042 1.25812 D31 1.07934 0.00000 0.00023 0.00009 0.00032 1.07966 D32 3.05496 -0.00000 0.00032 -0.00003 0.00028 3.05525 D33 -1.04798 0.00001 0.00045 0.00006 0.00051 -1.04747 D34 -0.94132 0.00000 0.00015 0.00012 0.00027 -0.94104 D35 1.03431 -0.00000 0.00024 0.00000 0.00024 1.03455 D36 -3.06864 0.00001 0.00037 0.00009 0.00046 -3.06817 D37 1.00409 -0.00000 0.00008 -0.00004 0.00004 1.00414 D38 3.08304 -0.00000 -0.00000 -0.00001 -0.00001 3.08303 D39 -1.09952 -0.00001 0.00011 -0.00021 -0.00010 -1.09961 D40 -1.10428 0.00000 0.00029 -0.00004 0.00024 -1.10404 D41 0.97466 0.00000 0.00020 -0.00001 0.00019 0.97485 D42 3.07529 -0.00001 0.00031 -0.00021 0.00010 3.07539 D43 -3.10011 0.00001 0.00022 0.00005 0.00027 -3.09984 D44 -1.02117 0.00001 0.00013 0.00009 0.00022 -1.02095 D45 1.07946 -0.00000 0.00025 -0.00012 0.00013 1.07959 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-2.357214D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R6 R(2,16) 2.018 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0922 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5353 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1043 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5477 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0966 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0988 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0975 -DE/DX = 0.0 ! ! R16 R(9,12) 1.535 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0963 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.7689 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.858 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.5284 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.0333 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.3041 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.2445 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8448 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.7651 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.0409 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.8841 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.2415 -DE/DX = 0.0 ! ! A12 A(16,2,17) 101.0473 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1771 -DE/DX = 0.0 ! ! A14 A(2,3,8) 102.0112 -DE/DX = 0.0 ! ! A15 A(2,3,9) 116.7149 -DE/DX = 0.0 ! ! A16 A(4,3,8) 106.6328 -DE/DX = 0.0 ! ! A17 A(4,3,9) 112.8399 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.0467 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.504 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4973 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9454 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.429 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8457 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4805 -DE/DX = 0.0 ! ! A25 A(3,9,10) 106.388 -DE/DX = 0.0 ! ! A26 A(3,9,11) 108.9805 -DE/DX = 0.0 ! ! A27 A(3,9,12) 117.7436 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.3996 -DE/DX = 0.0 ! ! A29 A(10,9,12) 108.4925 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.1264 -DE/DX = 0.0 ! ! A31 A(9,12,13) 111.6565 -DE/DX = 0.0 ! ! A32 A(9,12,14) 109.8108 -DE/DX = 0.0 ! ! A33 A(9,12,15) 112.1032 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.4801 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.3703 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.2409 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 173.3222 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -59.1667 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 50.1661 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -66.0898 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 61.4213 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 170.7541 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 53.9227 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -178.5662 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -69.2334 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.2294 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -65.4792 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 48.3626 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 55.85 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 169.6002 -DE/DX = 0.0 ! ! D15 D(16,2,3,9) -76.5581 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -55.1341 -DE/DX = 0.0 ! ! D17 D(17,2,3,8) 58.616 -DE/DX = 0.0 ! ! D18 D(17,2,3,9) 172.4578 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 173.934 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -65.3999 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 54.3648 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 63.06 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) -176.2739 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -56.5092 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -51.7629 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 68.9032 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -171.3322 -DE/DX = 0.0 ! ! D28 D(2,3,9,10) -166.0526 -DE/DX = 0.0 ! ! D29 D(2,3,9,11) -52.8577 -DE/DX = 0.0 ! ! D30 D(2,3,9,12) 72.0607 -DE/DX = 0.0 ! ! D31 D(4,3,9,10) 61.8416 -DE/DX = 0.0 ! ! D32 D(4,3,9,11) 175.0365 -DE/DX = 0.0 ! ! D33 D(4,3,9,12) -60.0451 -DE/DX = 0.0 ! ! D34 D(8,3,9,10) -53.9334 -DE/DX = 0.0 ! ! D35 D(8,3,9,11) 59.2615 -DE/DX = 0.0 ! ! D36 D(8,3,9,12) -175.8201 -DE/DX = 0.0 ! ! D37 D(3,9,12,13) 57.5304 -DE/DX = 0.0 ! ! D38 D(3,9,12,14) 176.6449 -DE/DX = 0.0 ! ! D39 D(3,9,12,15) -62.9976 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -63.2707 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 55.8439 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) 176.2013 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -177.6235 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) -58.509 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 61.8485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189650 -0.459172 -0.011342 2 6 0 -0.115214 -0.348345 1.505099 3 6 0 1.286559 -0.102421 2.092014 4 6 0 1.267279 -0.023726 3.625129 5 1 0 2.287759 0.043635 4.018901 6 1 0 0.703814 0.845688 3.974663 7 1 0 0.798415 -0.915699 4.057563 8 1 0 1.812617 -1.037342 1.830096 9 6 0 2.124530 1.025477 1.443052 10 1 0 3.154575 0.891829 1.801460 11 1 0 2.169107 0.858590 0.359251 12 6 0 1.699939 2.475983 1.711542 13 1 0 1.682474 2.700250 2.783653 14 1 0 2.412561 3.164579 1.242638 15 1 0 0.704631 2.692745 1.316729 16 35 0 -1.463876 1.034857 2.088310 17 1 0 -0.525987 -1.248845 1.966790 18 1 0 -1.194444 -0.749151 -0.330000 19 1 0 0.061379 0.485336 -0.501284 20 1 0 0.517016 -1.225274 -0.358697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522305 0.000000 3 C 2.594335 1.539454 0.000000 4 C 3.941595 2.551704 1.535254 0.000000 5 H 4.757439 3.499590 2.176379 1.095889 0.000000 6 H 4.288260 2.862739 2.186977 1.093411 1.775987 7 H 4.211968 2.769780 2.182449 1.096562 1.771993 8 H 2.781052 2.072891 1.104272 2.132359 2.486994 9 C 3.110446 2.628249 1.547741 2.568495 2.761459 10 H 4.036743 3.509613 2.135986 2.779550 2.527419 11 H 2.727191 2.826267 2.169079 3.501105 3.751169 12 C 3.892815 3.363664 2.638903 3.177665 3.403786 13 H 4.615061 3.763020 2.913774 2.881061 2.991623 14 H 4.634171 4.335801 3.558456 4.141645 4.178936 15 H 3.535263 3.155291 2.958490 3.608947 4.101928 16 Br 2.874772 2.017988 2.976292 3.307812 4.334106 17 H 2.156319 1.092151 2.148324 2.732546 3.714678 18 H 1.093271 2.166326 3.527009 4.714803 5.627361 19 H 1.093231 2.179858 2.927751 4.329044 5.058057 20 H 1.098611 2.154635 2.803388 4.228177 4.889686 6 7 8 9 10 6 H 0.000000 7 H 1.765872 0.000000 8 H 3.061767 2.450512 0.000000 9 C 2.908577 3.516022 2.121866 0.000000 10 H 3.275847 3.729429 2.350185 1.098776 0.000000 11 H 3.901084 4.324859 2.425908 1.097480 1.747059 12 C 2.961730 4.221382 3.517130 1.535035 2.152578 13 H 2.411572 3.934398 3.859508 2.190317 2.530251 14 H 3.970017 5.213246 4.284995 2.167692 2.455251 15 H 3.236701 4.532310 3.924886 2.193594 3.079039 16 Br 2.879756 3.577791 3.885370 3.645972 4.629560 17 H 3.151355 2.497270 2.352124 3.531584 4.261027 18 H 4.967597 4.821819 3.713689 4.160362 5.113697 19 H 4.536153 4.825889 3.289487 2.885964 3.877592 20 H 4.806432 4.436031 2.550435 3.300951 4.013118 11 12 13 14 15 11 H 0.000000 12 C 2.159808 0.000000 13 H 3.083220 1.095456 0.000000 14 H 2.481377 1.096296 1.767302 0.000000 15 H 2.534872 1.092475 1.762981 1.773455 0.000000 16 Br 4.027317 3.496931 3.627197 4.503070 2.836609 17 H 3.780079 4.346751 4.597817 5.351428 4.180088 18 H 3.791223 4.790286 5.465333 5.549862 4.262025 19 H 2.307023 3.397669 4.280725 3.968333 2.931143 20 H 2.754513 4.402783 5.161627 5.042636 4.265340 16 17 18 19 20 16 Br 0.000000 17 H 2.471781 0.000000 18 H 3.017202 2.443721 0.000000 19 H 3.055221 3.073073 1.769291 0.000000 20 H 3.875561 2.548784 1.776685 1.775985 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.322693 2.154589 0.412082 2 6 0 -0.167374 0.963960 -0.523702 3 6 0 1.270141 0.450706 -0.723803 4 6 0 1.331656 -0.736411 -1.695385 5 1 0 2.372577 -1.010387 -1.901286 6 1 0 0.817211 -1.612342 -1.290862 7 1 0 0.854748 -0.486291 -2.650606 8 1 0 1.749437 1.303539 -1.236022 9 6 0 2.112620 0.224883 0.554765 10 1 0 3.154313 0.112467 0.223787 11 1 0 2.096162 1.140608 1.159446 12 6 0 1.752820 -0.972476 1.445387 13 1 0 1.797734 -1.916398 0.891295 14 1 0 2.464111 -1.044344 2.276509 15 1 0 0.746827 -0.886787 1.862684 16 35 0 -1.435807 -0.477241 0.097823 17 1 0 -0.585107 1.201719 -1.504397 18 1 0 -1.351856 2.523340 0.402745 19 1 0 -0.064310 1.898445 1.442995 20 1 0 0.338376 2.968344 0.083847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0865069 1.1653333 1.0843443 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88594 -61.84783 -56.36768 -56.36419 -56.36415 Alpha occ. eigenvalues -- -10.24616 -10.20279 -10.19028 -10.18462 -10.17530 Alpha occ. eigenvalues -- -10.16787 -8.55808 -6.51100 -6.49922 -6.49917 Alpha occ. eigenvalues -- -2.62671 -2.62344 -2.62339 -2.61400 -2.61400 Alpha occ. eigenvalues -- -0.83642 -0.77130 -0.72404 -0.71939 -0.64783 Alpha occ. eigenvalues -- -0.61544 -0.53862 -0.48127 -0.46182 -0.43660 Alpha occ. eigenvalues -- -0.42727 -0.41572 -0.38429 -0.38315 -0.37672 Alpha occ. eigenvalues -- -0.35337 -0.34886 -0.33203 -0.32244 -0.31558 Alpha occ. eigenvalues -- -0.26360 -0.25946 Alpha virt. eigenvalues -- 0.00465 0.06925 0.11447 0.11907 0.13109 Alpha virt. eigenvalues -- 0.14867 0.15342 0.15604 0.16145 0.17498 Alpha virt. eigenvalues -- 0.18592 0.19332 0.20980 0.21455 0.21898 Alpha virt. eigenvalues -- 0.22974 0.23308 0.25383 0.28573 0.33422 Alpha virt. eigenvalues -- 0.42435 0.43150 0.45883 0.47322 0.47853 Alpha virt. eigenvalues -- 0.51016 0.51318 0.51941 0.53336 0.55680 Alpha virt. eigenvalues -- 0.56534 0.58779 0.62713 0.63282 0.66286 Alpha virt. eigenvalues -- 0.67652 0.70341 0.71420 0.75005 0.75504 Alpha virt. eigenvalues -- 0.79318 0.80919 0.82900 0.85177 0.87656 Alpha virt. eigenvalues -- 0.89062 0.89470 0.90163 0.91195 0.91299 Alpha virt. eigenvalues -- 0.92711 0.95175 0.95739 0.99174 1.00646 Alpha virt. eigenvalues -- 1.00800 1.01922 1.04176 1.06969 1.09747 Alpha virt. eigenvalues -- 1.23002 1.39304 1.42182 1.46580 1.49141 Alpha virt. eigenvalues -- 1.59392 1.62669 1.64673 1.70602 1.71502 Alpha virt. eigenvalues -- 1.74892 1.76479 1.85591 1.89471 1.89930 Alpha virt. eigenvalues -- 1.95219 1.98733 2.01360 2.04483 2.07102 Alpha virt. eigenvalues -- 2.09757 2.12480 2.17830 2.21886 2.29927 Alpha virt. eigenvalues -- 2.30573 2.33035 2.33716 2.35029 2.37735 Alpha virt. eigenvalues -- 2.46822 2.54970 2.57963 2.68244 2.74765 Alpha virt. eigenvalues -- 2.75013 4.08776 4.20159 4.27048 4.36868 Alpha virt. eigenvalues -- 4.46957 4.58461 8.69604 74.06969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132236 0.356749 -0.042649 0.004769 -0.000126 0.000091 2 C 0.356749 5.018250 0.356070 -0.050064 0.004991 -0.008030 3 C -0.042649 0.356070 4.942419 0.377908 -0.030119 -0.030595 4 C 0.004769 -0.050064 0.377908 5.121396 0.367258 0.375923 5 H -0.000126 0.004991 -0.030119 0.367258 0.577213 -0.028727 6 H 0.000091 -0.008030 -0.030595 0.375923 -0.028727 0.531121 7 H 0.000024 -0.003382 -0.030234 0.368867 -0.030135 -0.029409 8 H -0.004083 -0.044321 0.361269 -0.044393 -0.003491 0.005354 9 C -0.005656 -0.044360 0.382123 -0.049779 -0.003760 -0.005265 10 H 0.000024 0.005745 -0.033964 -0.005233 0.004557 -0.000216 11 H 0.004896 -0.009246 -0.035017 0.005401 -0.000009 -0.000034 12 C -0.000630 -0.003108 -0.042501 -0.005361 -0.000500 0.002272 13 H 0.000038 -0.000448 -0.005948 0.004186 0.000274 0.001650 14 H -0.000020 0.000002 0.004538 -0.000018 -0.000029 -0.000045 15 H -0.000225 0.001904 -0.004089 -0.000364 0.000050 -0.000034 16 Br -0.056330 0.250893 -0.045480 -0.011501 0.000388 0.012378 17 H -0.045175 0.369420 -0.041809 -0.004467 -0.000129 -0.000116 18 H 0.372670 -0.027406 0.004378 -0.000121 0.000002 -0.000000 19 H 0.376482 -0.030153 -0.006772 -0.000035 0.000000 0.000009 20 H 0.354425 -0.031676 -0.001995 -0.000015 -0.000005 -0.000004 7 8 9 10 11 12 1 C 0.000024 -0.004083 -0.005656 0.000024 0.004896 -0.000630 2 C -0.003382 -0.044321 -0.044360 0.005745 -0.009246 -0.003108 3 C -0.030234 0.361269 0.382123 -0.033964 -0.035017 -0.042501 4 C 0.368867 -0.044393 -0.049779 -0.005233 0.005401 -0.005361 5 H -0.030135 -0.003491 -0.003760 0.004557 -0.000009 -0.000500 6 H -0.029409 0.005354 -0.005265 -0.000216 -0.000034 0.002272 7 H 0.577864 -0.004186 0.004820 -0.000079 -0.000169 0.000121 8 H -0.004186 0.643239 -0.043166 -0.005717 -0.002679 0.005262 9 C 0.004820 -0.043166 5.000269 0.371171 0.370852 0.377103 10 H -0.000079 -0.005717 0.371171 0.612007 -0.037376 -0.040479 11 H -0.000169 -0.002679 0.370852 -0.037376 0.610011 -0.039864 12 C 0.000121 0.005262 0.377103 -0.040479 -0.039864 5.075615 13 H -0.000084 0.000008 -0.034402 -0.003986 0.005157 0.380403 14 H 0.000000 -0.000139 -0.029510 -0.004330 -0.002921 0.367010 15 H -0.000009 -0.000059 -0.032491 0.004948 -0.004480 0.378934 16 Br -0.000212 0.005157 -0.004558 -0.000180 -0.000051 -0.006746 17 H 0.005095 -0.004637 0.005165 -0.000173 -0.000042 -0.000094 18 H -0.000003 -0.000162 0.000202 -0.000001 -0.000019 -0.000006 19 H 0.000001 -0.000039 0.002493 -0.000048 0.001246 0.000141 20 H -0.000007 0.004107 -0.000770 -0.000042 0.000677 0.000076 13 14 15 16 17 18 1 C 0.000038 -0.000020 -0.000225 -0.056330 -0.045175 0.372670 2 C -0.000448 0.000002 0.001904 0.250893 0.369420 -0.027406 3 C -0.005948 0.004538 -0.004089 -0.045480 -0.041809 0.004378 4 C 0.004186 -0.000018 -0.000364 -0.011501 -0.004467 -0.000121 5 H 0.000274 -0.000029 0.000050 0.000388 -0.000129 0.000002 6 H 0.001650 -0.000045 -0.000034 0.012378 -0.000116 -0.000000 7 H -0.000084 0.000000 -0.000009 -0.000212 0.005095 -0.000003 8 H 0.000008 -0.000139 -0.000059 0.005157 -0.004637 -0.000162 9 C -0.034402 -0.029510 -0.032491 -0.004558 0.005165 0.000202 10 H -0.003986 -0.004330 0.004948 -0.000180 -0.000173 -0.000001 11 H 0.005157 -0.002921 -0.004480 -0.000051 -0.000042 -0.000019 12 C 0.380403 0.367010 0.378934 -0.006746 -0.000094 -0.000006 13 H 0.568500 -0.031648 -0.031210 0.000149 -0.000010 0.000001 14 H -0.031648 0.587432 -0.028357 0.000484 0.000004 -0.000000 15 H -0.031210 -0.028357 0.539265 0.008227 0.000039 -0.000017 16 Br 0.000149 0.000484 0.008227 35.066137 -0.047730 0.000180 17 H -0.000010 0.000004 0.000039 -0.047730 0.590137 -0.004655 18 H 0.000001 -0.000000 -0.000017 0.000180 -0.004655 0.543885 19 H -0.000022 0.000017 0.001125 -0.002056 0.005063 -0.028432 20 H -0.000001 -0.000001 -0.000004 0.005419 -0.001605 -0.028318 19 20 1 C 0.376482 0.354425 2 C -0.030153 -0.031676 3 C -0.006772 -0.001995 4 C -0.000035 -0.000015 5 H 0.000000 -0.000005 6 H 0.000009 -0.000004 7 H 0.000001 -0.000007 8 H -0.000039 0.004107 9 C 0.002493 -0.000770 10 H -0.000048 -0.000042 11 H 0.001246 0.000677 12 C 0.000141 0.000076 13 H -0.000022 -0.000001 14 H 0.000017 -0.000001 15 H 0.001125 -0.000004 16 Br -0.002056 0.005419 17 H 0.005063 -0.001605 18 H -0.028432 -0.028318 19 H 0.538033 -0.029058 20 H -0.029058 0.579003 Mulliken charges: 1 1 C -0.447509 2 C -0.111830 3 C -0.077533 4 C -0.454356 5 H 0.142299 6 H 0.173678 7 H 0.141115 8 H 0.132677 9 C -0.260480 10 H 0.133375 11 H 0.133669 12 C -0.447647 13 H 0.147392 14 H 0.137530 15 H 0.166848 16 Br -0.174568 17 H 0.175721 18 H 0.167823 19 H 0.172004 20 H 0.149794 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042112 2 C 0.063891 3 C 0.055144 4 C 0.002735 9 C 0.006564 12 C 0.004123 16 Br -0.174568 Electronic spatial extent (au): = 1295.2361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5483 Y= 1.5508 Z= -0.5842 Tot= 2.2679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6037 YY= -56.4155 ZZ= -57.7839 XY= -0.4667 XZ= -0.2546 YZ= -0.6424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6694 YY= 1.5189 ZZ= 0.1505 XY= -0.4667 XZ= -0.2546 YZ= -0.6424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.5359 YYY= -11.6475 ZZZ= 1.9086 XYY= -16.9429 XXY= -5.4049 XXZ= 1.1502 XZZ= -14.9521 YZZ= -2.7194 YYZ= 0.5428 XYZ= 1.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.9963 YYYY= -450.7514 ZZZZ= -384.8274 XXXY= 22.7444 XXXZ= -9.6355 YYYX= 23.9797 YYYZ= -2.9371 ZZZX= -0.9393 ZZZY= -3.3918 XXYY= -203.2648 XXZZ= -196.3668 YYZZ= -142.5825 XXYZ= -2.6718 YYXZ= -3.7754 ZZXY= 7.6629 N-N= 5.432086907314D+02 E-N=-7.766466534348D+03 KE= 2.789982482921D+03 B after Tr= 0.104754 0.415338 0.084131 Rot= 0.996419 0.002021 -0.016032 0.082995 Ang= 9.70 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 C,3,B8,2,A7,1,D6,0 H,9,B9,3,A8,2,D7,0 H,9,B10,3,A9,2,D8,0 C,9,B11,3,A10,2,D9,0 H,12,B12,9,A11,3,D10,0 H,12,B13,9,A12,3,D11,0 H,12,B14,9,A13,3,D12,0 Br,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52230539 B2=1.53945402 B3=1.53525398 B4=1.09588944 B5=1.0934112 B6=1.09656169 B7=1.10427168 B8=1.54774101 B9=1.09877609 B10=1.09747987 B11=1.53503497 B12=1.09545573 B13=1.09629589 B14=1.09247497 B15=2.01798774 B16=1.09215097 B17=1.09327105 B18=1.09323143 B19=1.09861069 A1=115.84475093 A2=112.17714019 A3=110.50401323 A4=111.49730115 A5=110.94544349 A6=102.01122864 A7=116.71493551 A8=106.38795058 A9=108.98053059 A10=117.74356664 A11=111.6565395 A12=109.81081035 A13=112.10318947 A14=107.76508816 A15=110.04085456 A16=110.768893 A17=111.85802334 A18=109.5283913 D1=-179.22936835 D2=173.93402582 D3=-65.39987033 D4=54.36480028 D5=-65.47919868 D6=48.36255129 D7=-166.05260649 D8=-52.85765793 D9=72.06072743 D10=57.53036752 D11=176.64490882 D12=-62.99764019 D13=127.51110393 D14=-123.15609174 D15=173.32219424 D16=-66.08980406 D17=53.92269204 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C6H13Br1\NCGRECO\12-Sep-2024 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\staggered gauche\\0, 1\C,-0.1896503113,-0.4591715377,-0.0113415399\C,-0.1152143936,-0.34834 52478,1.5050985414\C,1.2865593596,-0.1024210779,2.0920144959\C,1.26727 90064,-0.0237256726,3.6251290032\H,2.2877592039,0.043634794,4.01890100 73\H,0.7038135234,0.8456881878,3.9746633099\H,0.7984154501,-0.91569860 29,4.0575625842\H,1.8126173783,-1.0373423466,1.8300963439\C,2.12453037 41,1.0254769528,1.4430516039\H,3.1545745176,0.8918291961,1.8014595238\ H,2.1691070849,0.8585901158,0.3592509889\C,1.6999394774,2.4759830502,1 .7115418268\H,1.6824744147,2.7002497396,2.7836531488\H,2.41256084,3.16 45794331,1.2426383187\H,0.7046311983,2.6927448996,1.3167288562\Br,-1.4 638763507,1.0348574843,2.0883100252\H,-0.5259868808,-1.2488454687,1.96 67900705\H,-1.1944437403,-0.7491514247,-0.3300003093\H,0.0613791026,0. 485336463,-0.501284217\H,0.5170157191,-1.2252738376,-0.3586970163\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-2808.1895615\RMSD=3.000e-09\RMSF=1 .279e-05\Dipole=0.6432753,-0.5584202,-0.2655651\Quadrupole=-1.2781703, 1.049133,0.2290374,-0.0157921,0.2896516,0.5663655\PG=C01 [X(C6H13Br1)] \\@ The archive entry for this job was punched. THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 24 minutes 43.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 40.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 12 13:59:28 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" ---------------- staggered gauche ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1896503113,-0.4591715377,-0.0113415399 C,0,-0.1152143936,-0.3483452478,1.5050985414 C,0,1.2865593596,-0.1024210779,2.0920144959 C,0,1.2672790064,-0.0237256726,3.6251290032 H,0,2.2877592039,0.043634794,4.0189010073 H,0,0.7038135234,0.8456881878,3.9746633099 H,0,0.7984154501,-0.9156986029,4.0575625842 H,0,1.8126173783,-1.0373423466,1.8300963439 C,0,2.1245303741,1.0254769528,1.4430516039 H,0,3.1545745176,0.8918291961,1.8014595238 H,0,2.1691070849,0.8585901158,0.3592509889 C,0,1.6999394774,2.4759830502,1.7115418268 H,0,1.6824744147,2.7002497396,2.7836531488 H,0,2.41256084,3.1645794331,1.2426383187 H,0,0.7046311983,2.6927448996,1.3167288562 Br,0,-1.4638763507,1.0348574843,2.0883100252 H,0,-0.5259868808,-1.2488454687,1.9667900705 H,0,-1.1944437403,-0.7491514247,-0.3300003093 H,0,0.0613791026,0.485336463,-0.501284217 H,0,0.5170157191,-1.2252738376,-0.3586970163 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0986 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5395 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.018 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0922 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5353 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.1043 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5477 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0934 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0988 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0975 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.535 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0963 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.7689 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.858 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.5284 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 108.0333 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 108.3041 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.2445 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.8448 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 107.7651 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.0409 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 112.8841 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 108.2415 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 101.0473 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1771 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 102.0112 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 116.7149 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 106.6328 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 112.8399 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.0467 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.504 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.4973 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.9454 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.429 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.8457 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.4805 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 106.388 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 108.9805 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 117.7436 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.3996 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 108.4925 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.1264 calculate D2E/DX2 analytically ! ! A31 A(9,12,13) 111.6565 calculate D2E/DX2 analytically ! ! A32 A(9,12,14) 109.8108 calculate D2E/DX2 analytically ! ! A33 A(9,12,15) 112.1032 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.4801 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.3703 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 108.2409 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 173.3222 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -59.1667 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 50.1661 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -66.0898 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 61.4213 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 170.7541 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 53.9227 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) -178.5662 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) -69.2334 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.2294 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -65.4792 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 48.3626 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 55.85 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) 169.6002 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,9) -76.5581 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -55.1341 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,8) 58.616 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,9) 172.4578 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 173.934 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -65.3999 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 54.3648 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 63.06 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) -176.2739 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -56.5092 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -51.7629 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 68.9032 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -171.3322 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,10) -166.0526 calculate D2E/DX2 analytically ! ! D29 D(2,3,9,11) -52.8577 calculate D2E/DX2 analytically ! ! D30 D(2,3,9,12) 72.0607 calculate D2E/DX2 analytically ! ! D31 D(4,3,9,10) 61.8416 calculate D2E/DX2 analytically ! ! D32 D(4,3,9,11) 175.0365 calculate D2E/DX2 analytically ! ! D33 D(4,3,9,12) -60.0451 calculate D2E/DX2 analytically ! ! D34 D(8,3,9,10) -53.9334 calculate D2E/DX2 analytically ! ! D35 D(8,3,9,11) 59.2615 calculate D2E/DX2 analytically ! ! D36 D(8,3,9,12) -175.8201 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,13) 57.5304 calculate D2E/DX2 analytically ! ! D38 D(3,9,12,14) 176.6449 calculate D2E/DX2 analytically ! ! D39 D(3,9,12,15) -62.9976 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) -63.2707 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) 55.8439 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) 176.2013 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -177.6235 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) -58.509 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 61.8485 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189650 -0.459172 -0.011342 2 6 0 -0.115214 -0.348345 1.505099 3 6 0 1.286559 -0.102421 2.092014 4 6 0 1.267279 -0.023726 3.625129 5 1 0 2.287759 0.043635 4.018901 6 1 0 0.703814 0.845688 3.974663 7 1 0 0.798415 -0.915699 4.057563 8 1 0 1.812617 -1.037342 1.830096 9 6 0 2.124530 1.025477 1.443052 10 1 0 3.154575 0.891829 1.801460 11 1 0 2.169107 0.858590 0.359251 12 6 0 1.699939 2.475983 1.711542 13 1 0 1.682474 2.700250 2.783653 14 1 0 2.412561 3.164579 1.242638 15 1 0 0.704631 2.692745 1.316729 16 35 0 -1.463876 1.034857 2.088310 17 1 0 -0.525987 -1.248845 1.966790 18 1 0 -1.194444 -0.749151 -0.330000 19 1 0 0.061379 0.485336 -0.501284 20 1 0 0.517016 -1.225274 -0.358697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522305 0.000000 3 C 2.594335 1.539454 0.000000 4 C 3.941595 2.551704 1.535254 0.000000 5 H 4.757439 3.499590 2.176379 1.095889 0.000000 6 H 4.288260 2.862739 2.186977 1.093411 1.775987 7 H 4.211968 2.769780 2.182449 1.096562 1.771993 8 H 2.781052 2.072891 1.104272 2.132359 2.486994 9 C 3.110446 2.628249 1.547741 2.568495 2.761459 10 H 4.036743 3.509613 2.135986 2.779550 2.527419 11 H 2.727191 2.826267 2.169079 3.501105 3.751169 12 C 3.892815 3.363664 2.638903 3.177665 3.403786 13 H 4.615061 3.763020 2.913774 2.881061 2.991623 14 H 4.634171 4.335801 3.558456 4.141645 4.178936 15 H 3.535263 3.155291 2.958490 3.608947 4.101928 16 Br 2.874772 2.017988 2.976292 3.307812 4.334106 17 H 2.156319 1.092151 2.148324 2.732546 3.714678 18 H 1.093271 2.166326 3.527009 4.714803 5.627361 19 H 1.093231 2.179858 2.927751 4.329044 5.058057 20 H 1.098611 2.154635 2.803388 4.228177 4.889686 6 7 8 9 10 6 H 0.000000 7 H 1.765872 0.000000 8 H 3.061767 2.450512 0.000000 9 C 2.908577 3.516022 2.121866 0.000000 10 H 3.275847 3.729429 2.350185 1.098776 0.000000 11 H 3.901084 4.324859 2.425908 1.097480 1.747059 12 C 2.961730 4.221382 3.517130 1.535035 2.152578 13 H 2.411572 3.934398 3.859508 2.190317 2.530251 14 H 3.970017 5.213246 4.284995 2.167692 2.455251 15 H 3.236701 4.532310 3.924886 2.193594 3.079039 16 Br 2.879756 3.577791 3.885370 3.645972 4.629560 17 H 3.151355 2.497270 2.352124 3.531584 4.261027 18 H 4.967597 4.821819 3.713689 4.160362 5.113697 19 H 4.536153 4.825889 3.289487 2.885964 3.877592 20 H 4.806432 4.436031 2.550435 3.300951 4.013118 11 12 13 14 15 11 H 0.000000 12 C 2.159808 0.000000 13 H 3.083220 1.095456 0.000000 14 H 2.481377 1.096296 1.767302 0.000000 15 H 2.534872 1.092475 1.762981 1.773455 0.000000 16 Br 4.027317 3.496931 3.627197 4.503070 2.836609 17 H 3.780079 4.346751 4.597817 5.351428 4.180088 18 H 3.791223 4.790286 5.465333 5.549862 4.262025 19 H 2.307023 3.397669 4.280725 3.968333 2.931143 20 H 2.754513 4.402783 5.161627 5.042636 4.265340 16 17 18 19 20 16 Br 0.000000 17 H 2.471781 0.000000 18 H 3.017202 2.443721 0.000000 19 H 3.055221 3.073073 1.769291 0.000000 20 H 3.875561 2.548784 1.776685 1.775985 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 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 6 0 -0.322693 2.154589 0.412082 2 6 0 -0.167374 0.963960 -0.523702 3 6 0 1.270141 0.450706 -0.723803 4 6 0 1.331656 -0.736411 -1.695385 5 1 0 2.372577 -1.010387 -1.901286 6 1 0 0.817211 -1.612342 -1.290862 7 1 0 0.854748 -0.486291 -2.650606 8 1 0 1.749437 1.303539 -1.236022 9 6 0 2.112620 0.224883 0.554765 10 1 0 3.154313 0.112467 0.223787 11 1 0 2.096162 1.140608 1.159446 12 6 0 1.752820 -0.972476 1.445387 13 1 0 1.797734 -1.916398 0.891295 14 1 0 2.464111 -1.044344 2.276509 15 1 0 0.746827 -0.886787 1.862684 16 35 0 -1.435807 -0.477241 0.097823 17 1 0 -0.585107 1.201719 -1.504397 18 1 0 -1.351856 2.523340 0.402745 19 1 0 -0.064310 1.898445 1.442995 20 1 0 0.338376 2.968344 0.083847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0865069 1.1653333 1.0843443 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.2086907314 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 146 RedAO= T EigKep= 7.34D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147376/Gau-2858371.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=61475010. 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) = -2808.18956145 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 146 NOA= 42 NOB= 42 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.19786162D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=61483427. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.93D-15 1.59D-09 XBig12= 6.02D+01 3.41D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.93D-15 1.59D-09 XBig12= 4.37D+00 3.47D-01. 60 vectors produced by pass 2 Test12= 6.93D-15 1.59D-09 XBig12= 8.85D-02 3.56D-02. 60 vectors produced by pass 3 Test12= 6.93D-15 1.59D-09 XBig12= 1.82D-04 1.72D-03. 60 vectors produced by pass 4 Test12= 6.93D-15 1.59D-09 XBig12= 2.01D-07 5.53D-05. 20 vectors produced by pass 5 Test12= 6.93D-15 1.59D-09 XBig12= 1.06D-10 1.04D-06. 3 vectors produced by pass 6 Test12= 6.93D-15 1.59D-09 XBig12= 6.17D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 323 with 63 vectors. Isotropic polarizability for W= 0.000000 80.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88594 -61.84783 -56.36768 -56.36419 -56.36415 Alpha occ. eigenvalues -- -10.24616 -10.20279 -10.19028 -10.18462 -10.17530 Alpha occ. eigenvalues -- -10.16787 -8.55808 -6.51100 -6.49922 -6.49917 Alpha occ. eigenvalues -- -2.62671 -2.62344 -2.62339 -2.61400 -2.61400 Alpha occ. eigenvalues -- -0.83642 -0.77130 -0.72404 -0.71939 -0.64783 Alpha occ. eigenvalues -- -0.61544 -0.53862 -0.48127 -0.46182 -0.43660 Alpha occ. eigenvalues -- -0.42727 -0.41572 -0.38429 -0.38315 -0.37672 Alpha occ. eigenvalues -- -0.35337 -0.34886 -0.33203 -0.32244 -0.31558 Alpha occ. eigenvalues -- -0.26360 -0.25946 Alpha virt. eigenvalues -- 0.00465 0.06925 0.11447 0.11907 0.13109 Alpha virt. eigenvalues -- 0.14867 0.15342 0.15604 0.16145 0.17498 Alpha virt. eigenvalues -- 0.18592 0.19332 0.20980 0.21455 0.21898 Alpha virt. eigenvalues -- 0.22974 0.23308 0.25383 0.28573 0.33422 Alpha virt. eigenvalues -- 0.42435 0.43150 0.45883 0.47322 0.47853 Alpha virt. eigenvalues -- 0.51016 0.51318 0.51941 0.53336 0.55680 Alpha virt. eigenvalues -- 0.56534 0.58779 0.62713 0.63282 0.66286 Alpha virt. eigenvalues -- 0.67652 0.70341 0.71420 0.75005 0.75504 Alpha virt. eigenvalues -- 0.79318 0.80919 0.82900 0.85177 0.87657 Alpha virt. eigenvalues -- 0.89062 0.89470 0.90163 0.91195 0.91299 Alpha virt. eigenvalues -- 0.92711 0.95175 0.95739 0.99174 1.00646 Alpha virt. eigenvalues -- 1.00800 1.01922 1.04176 1.06969 1.09747 Alpha virt. eigenvalues -- 1.23002 1.39304 1.42182 1.46580 1.49141 Alpha virt. eigenvalues -- 1.59392 1.62669 1.64673 1.70602 1.71502 Alpha virt. eigenvalues -- 1.74892 1.76479 1.85591 1.89471 1.89930 Alpha virt. eigenvalues -- 1.95219 1.98733 2.01360 2.04483 2.07102 Alpha virt. eigenvalues -- 2.09757 2.12480 2.17830 2.21886 2.29927 Alpha virt. eigenvalues -- 2.30573 2.33035 2.33716 2.35029 2.37735 Alpha virt. eigenvalues -- 2.46822 2.54970 2.57963 2.68244 2.74765 Alpha virt. eigenvalues -- 2.75013 4.08776 4.20159 4.27048 4.36868 Alpha virt. eigenvalues -- 4.46957 4.58461 8.69604 74.06969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132236 0.356749 -0.042649 0.004769 -0.000126 0.000091 2 C 0.356749 5.018250 0.356070 -0.050064 0.004991 -0.008030 3 C -0.042649 0.356070 4.942419 0.377908 -0.030119 -0.030595 4 C 0.004769 -0.050064 0.377908 5.121395 0.367258 0.375923 5 H -0.000126 0.004991 -0.030119 0.367258 0.577213 -0.028727 6 H 0.000091 -0.008030 -0.030595 0.375923 -0.028727 0.531121 7 H 0.000024 -0.003382 -0.030234 0.368867 -0.030135 -0.029409 8 H -0.004083 -0.044321 0.361269 -0.044393 -0.003491 0.005354 9 C -0.005656 -0.044360 0.382123 -0.049779 -0.003760 -0.005265 10 H 0.000024 0.005745 -0.033964 -0.005233 0.004557 -0.000216 11 H 0.004896 -0.009246 -0.035017 0.005401 -0.000009 -0.000034 12 C -0.000630 -0.003108 -0.042501 -0.005361 -0.000500 0.002272 13 H 0.000038 -0.000448 -0.005948 0.004186 0.000274 0.001650 14 H -0.000020 0.000002 0.004538 -0.000018 -0.000029 -0.000045 15 H -0.000225 0.001904 -0.004089 -0.000364 0.000050 -0.000034 16 Br -0.056330 0.250893 -0.045480 -0.011501 0.000388 0.012378 17 H -0.045175 0.369420 -0.041809 -0.004467 -0.000129 -0.000116 18 H 0.372670 -0.027406 0.004378 -0.000121 0.000002 -0.000000 19 H 0.376482 -0.030153 -0.006772 -0.000035 0.000000 0.000009 20 H 0.354425 -0.031676 -0.001995 -0.000015 -0.000005 -0.000004 7 8 9 10 11 12 1 C 0.000024 -0.004083 -0.005656 0.000024 0.004896 -0.000630 2 C -0.003382 -0.044321 -0.044360 0.005745 -0.009246 -0.003108 3 C -0.030234 0.361269 0.382123 -0.033964 -0.035017 -0.042501 4 C 0.368867 -0.044393 -0.049779 -0.005233 0.005401 -0.005361 5 H -0.030135 -0.003491 -0.003760 0.004557 -0.000009 -0.000500 6 H -0.029409 0.005354 -0.005265 -0.000216 -0.000034 0.002272 7 H 0.577864 -0.004186 0.004820 -0.000079 -0.000169 0.000121 8 H -0.004186 0.643239 -0.043166 -0.005717 -0.002679 0.005262 9 C 0.004820 -0.043166 5.000269 0.371171 0.370852 0.377103 10 H -0.000079 -0.005717 0.371171 0.612007 -0.037376 -0.040479 11 H -0.000169 -0.002679 0.370852 -0.037376 0.610012 -0.039864 12 C 0.000121 0.005262 0.377103 -0.040479 -0.039864 5.075615 13 H -0.000084 0.000008 -0.034402 -0.003986 0.005157 0.380403 14 H 0.000000 -0.000139 -0.029510 -0.004330 -0.002921 0.367010 15 H -0.000009 -0.000059 -0.032491 0.004948 -0.004480 0.378934 16 Br -0.000212 0.005157 -0.004558 -0.000180 -0.000051 -0.006746 17 H 0.005095 -0.004637 0.005165 -0.000173 -0.000042 -0.000094 18 H -0.000003 -0.000162 0.000202 -0.000001 -0.000019 -0.000006 19 H 0.000001 -0.000039 0.002493 -0.000048 0.001246 0.000141 20 H -0.000007 0.004107 -0.000770 -0.000042 0.000677 0.000076 13 14 15 16 17 18 1 C 0.000038 -0.000020 -0.000225 -0.056330 -0.045175 0.372670 2 C -0.000448 0.000002 0.001904 0.250893 0.369420 -0.027406 3 C -0.005948 0.004538 -0.004089 -0.045480 -0.041809 0.004378 4 C 0.004186 -0.000018 -0.000364 -0.011501 -0.004467 -0.000121 5 H 0.000274 -0.000029 0.000050 0.000388 -0.000129 0.000002 6 H 0.001650 -0.000045 -0.000034 0.012378 -0.000116 -0.000000 7 H -0.000084 0.000000 -0.000009 -0.000212 0.005095 -0.000003 8 H 0.000008 -0.000139 -0.000059 0.005157 -0.004637 -0.000162 9 C -0.034402 -0.029510 -0.032491 -0.004558 0.005165 0.000202 10 H -0.003986 -0.004330 0.004948 -0.000180 -0.000173 -0.000001 11 H 0.005157 -0.002921 -0.004480 -0.000051 -0.000042 -0.000019 12 C 0.380403 0.367010 0.378934 -0.006746 -0.000094 -0.000006 13 H 0.568500 -0.031648 -0.031210 0.000149 -0.000010 0.000001 14 H -0.031648 0.587432 -0.028357 0.000484 0.000004 -0.000000 15 H -0.031210 -0.028357 0.539265 0.008227 0.000039 -0.000017 16 Br 0.000149 0.000484 0.008227 35.066137 -0.047730 0.000180 17 H -0.000010 0.000004 0.000039 -0.047730 0.590137 -0.004655 18 H 0.000001 -0.000000 -0.000017 0.000180 -0.004655 0.543885 19 H -0.000022 0.000017 0.001125 -0.002056 0.005063 -0.028432 20 H -0.000001 -0.000001 -0.000004 0.005419 -0.001605 -0.028318 19 20 1 C 0.376482 0.354425 2 C -0.030153 -0.031676 3 C -0.006772 -0.001995 4 C -0.000035 -0.000015 5 H 0.000000 -0.000005 6 H 0.000009 -0.000004 7 H 0.000001 -0.000007 8 H -0.000039 0.004107 9 C 0.002493 -0.000770 10 H -0.000048 -0.000042 11 H 0.001246 0.000677 12 C 0.000141 0.000076 13 H -0.000022 -0.000001 14 H 0.000017 -0.000001 15 H 0.001125 -0.000004 16 Br -0.002056 0.005419 17 H 0.005063 -0.001605 18 H -0.028432 -0.028318 19 H 0.538033 -0.029058 20 H -0.029058 0.579003 Mulliken charges: 1 1 C -0.447509 2 C -0.111830 3 C -0.077533 4 C -0.454356 5 H 0.142298 6 H 0.173678 7 H 0.141115 8 H 0.132677 9 C -0.260480 10 H 0.133375 11 H 0.133669 12 C -0.447647 13 H 0.147392 14 H 0.137530 15 H 0.166848 16 Br -0.174568 17 H 0.175721 18 H 0.167823 19 H 0.172004 20 H 0.149794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042112 2 C 0.063891 3 C 0.055144 4 C 0.002735 9 C 0.006564 12 C 0.004123 16 Br -0.174568 APT charges: 1 1 C -0.008237 2 C 0.426724 3 C 0.064591 4 C 0.038494 5 H -0.025537 6 H 0.016226 7 H -0.024928 8 H -0.085721 9 C 0.128792 10 H -0.055749 11 H -0.051124 12 C 0.046672 13 H -0.014727 14 H -0.037482 15 H 0.007743 16 Br -0.343481 17 H -0.071441 18 H -0.000784 19 H 0.009371 20 H -0.019403 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019052 2 C 0.355284 3 C -0.021130 4 C 0.004255 9 C 0.021919 12 C 0.002206 16 Br -0.343481 Electronic spatial extent (au): = 1295.2361 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5483 Y= 1.5508 Z= -0.5842 Tot= 2.2679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6037 YY= -56.4155 ZZ= -57.7839 XY= -0.4667 XZ= -0.2546 YZ= -0.6424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6694 YY= 1.5189 ZZ= 0.1505 XY= -0.4667 XZ= -0.2546 YZ= -0.6424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.5359 YYY= -11.6475 ZZZ= 1.9086 XYY= -16.9429 XXY= -5.4049 XXZ= 1.1502 XZZ= -14.9521 YZZ= -2.7193 YYZ= 0.5428 XYZ= 1.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.9963 YYYY= -450.7514 ZZZZ= -384.8274 XXXY= 22.7444 XXXZ= -9.6355 YYYX= 23.9797 YYYZ= -2.9371 ZZZX= -0.9393 ZZZY= -3.3918 XXYY= -203.2648 XXZZ= -196.3668 YYZZ= -142.5825 XXYZ= -2.6718 YYXZ= -3.7754 ZZXY= 7.6629 N-N= 5.432086907314D+02 E-N=-7.766466536968D+03 KE= 2.789982483774D+03 Exact polarizability: 85.781 3.498 80.505 -1.516 -1.350 74.115 Approx polarizability: 121.146 13.629 118.774 -5.233 -5.547 105.735 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 --- -6.4430 -0.3325 0.0066 0.0128 0.0179 2.7063 Low frequencies --- 60.8911 101.5113 183.3464 Diagonal vibrational polarizability: 4.9014454 3.0342790 2.3005488 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 -- 60.8870 101.5064 183.3463 Red. masses -- 2.3951 2.7900 4.3207 Frc consts -- 0.0052 0.0169 0.0856 IR Inten -- 0.2052 0.1300 0.9060 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.16 0.03 -0.05 0.09 -0.08 0.09 0.04 2 6 0.02 0.01 0.05 0.01 -0.01 0.04 -0.05 0.11 0.01 3 6 -0.00 -0.01 -0.04 0.01 -0.03 0.02 -0.10 -0.00 0.02 4 6 -0.08 -0.04 -0.01 -0.02 -0.11 0.12 -0.29 -0.12 0.14 5 1 -0.09 -0.00 -0.13 -0.02 -0.10 0.09 -0.34 -0.20 0.02 6 1 0.00 -0.05 0.06 0.03 -0.08 0.22 -0.27 -0.04 0.32 7 1 -0.20 -0.08 0.03 -0.07 -0.21 0.12 -0.43 -0.21 0.19 8 1 -0.02 -0.03 -0.09 -0.03 -0.06 -0.07 -0.01 -0.11 -0.08 9 6 0.07 0.01 -0.08 0.07 0.09 -0.00 -0.12 0.00 0.03 10 1 0.02 -0.21 -0.15 0.08 0.26 -0.01 -0.10 0.09 0.05 11 1 0.27 0.09 -0.20 -0.07 0.08 0.02 -0.19 -0.02 0.07 12 6 -0.07 0.19 0.11 0.25 0.01 -0.04 -0.03 -0.06 -0.02 13 1 -0.30 0.11 0.23 0.61 0.02 -0.02 0.09 -0.04 -0.05 14 1 -0.01 0.17 0.05 0.13 0.21 0.09 -0.05 -0.02 -0.00 15 1 -0.02 0.43 0.20 0.15 -0.25 -0.22 -0.05 -0.18 -0.04 16 35 -0.00 -0.02 -0.04 -0.07 0.02 -0.04 0.12 0.00 -0.04 17 1 -0.01 0.10 0.09 0.03 0.04 0.04 -0.05 0.14 0.02 18 1 0.09 -0.05 0.24 0.05 0.01 0.05 -0.08 0.07 0.03 19 1 0.12 -0.16 0.13 -0.04 -0.11 0.09 -0.09 0.07 0.04 20 1 0.09 -0.06 0.20 0.09 -0.06 0.16 -0.08 0.10 0.07 4 5 6 A A A Frequencies -- 226.7476 231.1432 256.9548 Red. masses -- 1.5742 1.1281 1.4622 Frc consts -- 0.0477 0.0355 0.0569 IR Inten -- 0.3625 0.0308 0.1637 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.06 0.04 -0.01 0.00 0.00 0.03 -0.02 2 6 -0.00 -0.00 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.01 0.01 -0.06 -0.00 -0.01 -0.02 -0.00 -0.02 0.02 4 6 0.04 -0.04 0.00 0.02 0.02 -0.05 -0.09 0.06 -0.09 5 1 0.05 -0.29 0.35 0.03 0.29 -0.35 -0.12 -0.19 0.09 6 1 -0.29 0.09 -0.12 0.37 -0.12 0.09 -0.39 0.15 -0.28 7 1 0.41 0.03 -0.16 -0.33 -0.10 0.09 0.17 0.29 -0.15 8 1 -0.01 -0.00 -0.08 -0.01 0.01 -0.00 0.03 -0.01 0.06 9 6 -0.07 0.07 -0.01 -0.04 -0.01 0.00 0.02 -0.05 0.01 10 1 -0.04 0.14 0.08 -0.02 0.01 0.06 0.01 -0.08 -0.01 11 1 -0.18 0.07 -0.01 -0.09 -0.00 -0.01 0.05 -0.02 -0.03 12 6 -0.10 0.04 -0.07 -0.06 0.00 0.01 0.05 0.01 0.11 13 1 0.10 0.05 -0.08 0.32 -0.04 0.12 0.38 -0.07 0.27 14 1 -0.24 0.11 0.05 -0.29 0.24 0.23 -0.12 0.30 0.29 15 1 -0.18 -0.07 -0.25 -0.20 -0.17 -0.30 -0.06 -0.13 -0.13 16 35 0.01 -0.00 0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 17 1 -0.05 0.04 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.01 18 1 0.11 0.08 0.00 0.06 0.05 -0.03 -0.02 -0.04 0.04 19 1 -0.08 -0.21 0.06 -0.02 -0.04 0.01 0.11 0.11 -0.03 20 1 0.21 -0.12 0.22 0.10 -0.04 0.04 -0.08 0.06 -0.13 7 8 9 A A A Frequencies -- 269.0401 284.4962 313.0335 Red. masses -- 1.1589 3.1453 1.9704 Frc consts -- 0.0494 0.1500 0.1138 IR Inten -- 0.0887 1.9101 0.2501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.26 0.19 -0.06 -0.11 0.05 -0.02 2 6 0.01 0.00 0.01 0.01 0.06 0.06 0.07 0.01 0.05 3 6 0.02 0.02 -0.01 -0.01 0.06 0.04 0.09 0.04 0.03 4 6 0.03 -0.03 0.05 -0.05 0.05 0.07 -0.04 0.01 0.06 5 1 0.03 -0.04 0.08 -0.06 0.02 0.04 -0.07 -0.11 0.05 6 1 0.03 -0.00 0.09 -0.05 0.07 0.09 -0.12 0.08 0.11 7 1 0.04 -0.09 0.03 -0.07 0.04 0.08 -0.04 0.02 0.07 8 1 0.01 0.01 -0.03 -0.02 0.05 0.01 0.05 0.03 -0.02 9 6 0.03 0.00 -0.02 -0.01 0.07 0.03 0.17 -0.03 -0.05 10 1 0.03 -0.04 -0.02 0.00 0.09 0.04 0.13 -0.21 -0.10 11 1 0.07 -0.00 -0.01 -0.03 0.04 0.07 0.33 -0.03 -0.04 12 6 -0.05 0.00 -0.06 -0.03 0.01 -0.06 -0.07 0.02 -0.09 13 1 0.06 0.00 -0.05 -0.07 0.06 -0.14 0.02 0.00 -0.06 14 1 -0.18 0.02 0.05 -0.03 -0.09 -0.07 -0.30 0.00 0.10 15 1 -0.12 -0.03 -0.21 -0.03 0.01 -0.05 -0.17 0.08 -0.36 16 35 -0.00 0.00 0.00 -0.04 -0.08 -0.01 -0.01 -0.02 0.01 17 1 -0.00 0.01 0.02 -0.04 0.03 0.08 0.10 -0.05 0.02 18 1 -0.14 -0.36 0.40 0.33 0.38 0.03 -0.07 0.13 -0.36 19 1 0.47 0.13 -0.07 0.39 0.34 -0.06 -0.44 0.07 0.07 20 1 -0.42 0.20 -0.28 0.35 0.02 -0.31 0.06 -0.01 0.15 10 11 12 A A A Frequencies -- 394.8734 475.5573 498.6532 Red. masses -- 2.1830 2.7406 3.6509 Frc consts -- 0.2005 0.3652 0.5349 IR Inten -- 0.5728 3.1395 14.7303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.04 -0.07 0.18 0.10 -0.01 0.03 0.03 2 6 -0.12 0.07 0.03 0.11 0.08 0.14 0.13 0.26 -0.24 3 6 -0.13 0.02 -0.02 0.05 -0.12 -0.06 0.13 0.13 -0.14 4 6 0.13 -0.03 0.06 0.06 -0.14 -0.16 0.00 0.01 0.02 5 1 0.23 0.12 0.33 0.08 -0.07 -0.15 -0.04 -0.12 -0.01 6 1 0.21 -0.08 0.05 0.09 -0.20 -0.24 -0.03 0.15 0.28 7 1 0.31 -0.22 -0.08 0.08 -0.08 -0.15 -0.08 -0.18 0.02 8 1 -0.11 0.03 0.01 0.08 -0.17 -0.11 0.33 0.05 -0.09 9 6 -0.02 -0.12 -0.12 -0.04 0.03 0.01 -0.05 -0.06 -0.01 10 1 -0.10 -0.29 -0.31 0.05 0.23 0.21 -0.03 -0.08 0.07 11 1 0.24 -0.11 -0.12 -0.34 0.06 -0.04 -0.03 -0.08 0.03 12 6 0.02 -0.03 0.03 -0.01 0.02 -0.01 0.02 -0.06 0.08 13 1 0.13 -0.13 0.19 -0.07 0.04 -0.04 0.04 -0.12 0.17 14 1 0.01 0.18 0.06 0.04 -0.02 -0.05 0.13 0.08 0.00 15 1 0.01 -0.05 -0.00 0.02 0.04 0.05 0.06 -0.10 0.19 16 35 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.04 -0.04 0.03 17 1 -0.15 0.11 0.05 0.06 0.11 0.17 0.03 0.21 -0.21 18 1 0.02 0.24 0.02 -0.13 -0.00 -0.10 -0.05 -0.10 0.11 19 1 -0.06 0.10 0.05 -0.18 0.38 0.17 -0.03 -0.29 -0.05 20 1 0.07 0.03 0.04 -0.18 0.26 0.06 -0.08 0.22 0.34 13 14 15 A A A Frequencies -- 648.8388 735.9831 797.2575 Red. masses -- 2.4175 2.6309 1.2428 Frc consts -- 0.5996 0.8396 0.4654 IR Inten -- 4.4519 12.4298 3.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 0.04 -0.03 -0.03 0.00 0.01 -0.00 2 6 0.09 -0.14 0.16 0.21 0.05 -0.02 -0.01 0.02 -0.03 3 6 0.08 0.11 -0.11 -0.08 -0.12 0.14 -0.02 -0.04 0.03 4 6 -0.00 0.07 0.05 -0.02 0.06 0.09 -0.01 0.04 0.04 5 1 -0.04 -0.12 0.09 0.04 0.27 0.10 0.01 0.10 0.08 6 1 -0.07 0.25 0.35 0.05 -0.10 -0.18 0.02 -0.00 -0.01 7 1 -0.05 -0.16 0.02 0.05 0.28 0.12 0.02 0.06 0.03 8 1 -0.00 0.21 -0.03 0.03 -0.18 0.12 -0.02 -0.04 0.05 9 6 -0.13 -0.05 -0.12 -0.15 -0.02 -0.09 0.05 -0.07 -0.06 10 1 -0.05 0.06 0.07 -0.22 -0.18 -0.25 0.15 0.46 0.09 11 1 -0.28 -0.10 -0.05 0.06 0.04 -0.18 -0.46 -0.19 0.11 12 6 -0.01 -0.03 0.01 -0.00 0.08 -0.08 0.03 -0.00 -0.04 13 1 0.02 -0.16 0.24 0.12 0.08 -0.08 -0.23 -0.21 0.29 14 1 0.15 0.27 -0.10 0.13 0.22 -0.18 -0.11 0.11 0.09 15 1 0.06 -0.04 0.21 0.03 -0.09 0.04 0.02 0.44 -0.15 16 35 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 17 1 0.00 -0.11 0.20 0.29 0.01 -0.06 0.05 0.00 -0.06 18 1 -0.01 -0.11 -0.22 -0.05 -0.29 -0.17 0.00 0.01 0.06 19 1 -0.08 0.27 0.09 -0.09 -0.03 0.00 0.02 -0.07 -0.03 20 1 -0.02 -0.08 -0.18 -0.11 0.16 0.11 0.00 0.02 0.04 16 17 18 A A A Frequencies -- 891.0381 979.1383 988.8571 Red. masses -- 1.9671 2.0556 1.3738 Frc consts -- 0.9202 1.1611 0.7915 IR Inten -- 3.9126 2.8077 4.6689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.04 -0.00 0.10 0.03 0.04 0.11 -0.01 2 6 -0.12 -0.04 -0.03 -0.02 -0.09 -0.03 0.03 -0.09 -0.01 3 6 0.15 -0.04 0.07 0.05 -0.09 -0.09 -0.05 0.01 0.04 4 6 0.07 -0.02 0.02 -0.00 0.08 0.12 0.01 0.01 -0.07 5 1 -0.07 -0.30 -0.32 0.00 0.19 0.01 -0.02 -0.19 0.03 6 1 -0.13 0.07 -0.01 -0.01 -0.02 -0.12 -0.03 0.16 0.24 7 1 -0.15 0.26 0.20 0.02 0.36 0.18 -0.06 -0.30 -0.11 8 1 0.19 -0.02 0.16 -0.06 -0.18 -0.35 -0.19 0.22 0.27 9 6 -0.07 -0.07 -0.02 0.03 0.08 -0.10 -0.01 -0.01 0.02 10 1 -0.05 -0.14 0.09 0.07 0.06 0.04 -0.04 0.02 -0.07 11 1 -0.04 -0.08 -0.00 -0.09 0.21 -0.31 0.00 -0.00 0.00 12 6 -0.01 0.08 -0.09 -0.04 -0.08 0.10 0.02 0.02 -0.00 13 1 0.10 0.02 0.03 0.01 0.00 -0.06 -0.02 0.04 -0.05 14 1 0.16 0.33 -0.21 -0.02 -0.23 0.07 -0.04 -0.06 0.03 15 1 0.06 -0.02 0.09 -0.06 -0.23 0.08 -0.01 0.04 -0.06 16 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.01 -0.12 -0.10 -0.06 -0.29 -0.06 0.06 -0.38 -0.09 18 1 0.03 0.31 0.30 -0.03 0.05 0.19 -0.05 -0.14 0.13 19 1 0.12 -0.10 -0.05 -0.00 -0.13 -0.03 -0.06 -0.25 -0.07 20 1 0.09 -0.05 0.03 -0.02 0.19 0.24 -0.07 0.35 0.40 19 20 21 A A A Frequencies -- 1014.7529 1027.8308 1070.0148 Red. masses -- 1.4985 1.3439 1.6904 Frc consts -- 0.9092 0.8365 1.1403 IR Inten -- 1.6522 5.2793 5.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.04 0.01 -0.03 0.10 0.03 0.04 2 6 0.03 -0.01 0.04 0.02 -0.00 0.04 -0.07 -0.06 -0.06 3 6 -0.01 0.11 0.04 0.02 0.01 -0.03 -0.02 -0.03 -0.09 4 6 -0.01 -0.10 -0.01 -0.10 0.02 -0.01 -0.00 0.03 0.05 5 1 0.01 0.05 -0.12 0.07 0.38 0.36 -0.01 0.06 -0.02 6 1 0.01 -0.24 -0.30 0.18 -0.15 -0.03 -0.02 -0.00 -0.05 7 1 0.05 0.19 0.03 0.18 -0.23 -0.22 -0.00 0.15 0.08 8 1 -0.15 0.01 -0.26 0.11 -0.09 -0.10 -0.04 -0.07 -0.16 9 6 0.01 0.09 -0.00 0.03 -0.07 0.05 0.03 -0.06 0.11 10 1 -0.02 0.01 -0.07 0.12 -0.13 0.34 0.06 -0.18 0.22 11 1 0.20 -0.13 0.33 -0.08 -0.05 0.01 0.07 -0.16 0.25 12 6 -0.04 -0.08 -0.03 -0.02 0.06 -0.03 0.00 0.06 -0.06 13 1 -0.02 -0.29 0.33 0.13 0.10 -0.08 0.07 0.01 0.02 14 1 0.07 0.34 -0.09 0.13 0.14 -0.16 0.07 0.19 -0.11 15 1 0.05 0.03 0.18 0.02 -0.13 0.11 0.05 0.06 0.03 16 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 -0.22 0.00 0.03 -0.23 -0.02 -0.34 0.11 0.09 18 1 -0.01 -0.05 0.07 0.01 0.15 0.21 -0.04 -0.37 -0.30 19 1 0.01 -0.19 -0.08 0.10 -0.20 -0.11 -0.24 0.20 0.16 20 1 0.01 0.09 0.15 0.09 -0.06 0.05 -0.20 0.30 0.12 22 23 24 A A A Frequencies -- 1111.9673 1115.9337 1187.8181 Red. masses -- 1.5159 2.1395 2.0848 Frc consts -- 1.1044 1.5698 1.7331 IR Inten -- 3.5906 2.3047 12.8671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.05 -0.06 -0.16 0.08 0.01 0.03 2 6 -0.03 0.03 -0.03 -0.08 0.16 0.17 -0.09 -0.06 -0.06 3 6 -0.04 -0.07 0.06 0.01 -0.01 0.00 0.07 0.17 0.10 4 6 0.02 0.03 -0.03 0.05 -0.02 0.02 -0.06 -0.10 0.01 5 1 -0.02 -0.14 0.02 -0.02 -0.16 -0.16 0.02 0.17 0.00 6 1 -0.03 0.15 0.17 -0.07 0.04 -0.02 0.10 -0.34 -0.31 7 1 -0.06 -0.14 -0.03 -0.06 0.13 0.11 0.14 0.04 -0.06 8 1 -0.35 0.11 0.06 0.01 0.02 0.05 0.13 0.22 0.26 9 6 0.11 0.05 -0.05 0.02 -0.05 -0.05 0.01 -0.06 -0.11 10 1 0.21 0.02 0.26 0.10 0.04 0.16 0.09 0.15 0.06 11 1 -0.10 0.07 -0.08 -0.18 0.03 -0.16 -0.24 0.01 -0.20 12 6 -0.11 -0.03 -0.01 -0.01 0.03 0.03 -0.02 0.03 0.06 13 1 0.18 -0.08 0.10 0.06 0.12 -0.13 0.06 0.17 -0.18 14 1 0.20 0.24 -0.24 0.03 -0.10 -0.02 0.02 -0.17 0.01 15 1 0.01 -0.31 0.33 -0.03 -0.14 0.02 -0.06 -0.18 -0.00 16 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 0.28 0.28 -0.11 -0.36 -0.03 0.26 0.17 0.11 -0.13 18 1 0.00 -0.04 -0.07 -0.04 -0.32 -0.05 0.00 -0.19 -0.16 19 1 -0.03 0.06 0.04 -0.06 -0.46 -0.23 -0.15 0.16 0.13 20 1 -0.04 0.01 -0.06 -0.02 0.14 0.21 -0.13 0.17 0.03 25 26 27 A A A Frequencies -- 1204.6754 1243.4532 1319.4904 Red. masses -- 1.6042 1.3223 1.1555 Frc consts -- 1.3717 1.2046 1.1853 IR Inten -- 1.9466 34.3340 5.1658 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.02 0.03 -0.06 0.01 0.01 -0.01 2 6 -0.09 0.01 0.00 -0.07 -0.04 0.06 -0.02 -0.03 0.01 3 6 0.11 -0.07 0.06 0.06 -0.01 -0.03 -0.01 0.01 0.04 4 6 -0.06 0.04 -0.04 -0.02 0.02 0.00 0.02 0.04 -0.03 5 1 0.02 0.10 0.22 0.01 0.05 0.06 -0.01 -0.10 0.02 6 1 0.14 0.00 0.13 0.04 -0.01 0.01 0.01 0.10 0.10 7 1 0.07 -0.23 -0.17 0.03 -0.02 -0.03 -0.04 -0.10 -0.04 8 1 0.48 -0.17 0.25 -0.10 -0.01 -0.18 0.30 -0.38 -0.31 9 6 -0.01 0.10 -0.00 -0.06 0.02 0.02 0.02 -0.02 -0.03 10 1 -0.08 0.03 -0.21 -0.06 -0.16 0.06 -0.05 0.32 -0.37 11 1 0.13 0.21 -0.16 0.09 0.02 0.02 0.01 -0.30 0.39 12 6 -0.02 -0.07 -0.04 0.05 -0.01 -0.01 -0.05 0.04 0.04 13 1 -0.06 -0.22 0.22 -0.09 -0.04 0.03 0.11 0.14 -0.12 14 1 -0.02 0.16 -0.01 -0.08 -0.02 0.09 0.07 -0.07 -0.06 15 1 0.04 0.08 0.07 0.02 0.14 -0.09 -0.06 -0.19 0.07 16 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.30 -0.02 0.09 0.60 0.59 -0.09 0.10 0.09 -0.01 18 1 -0.01 -0.14 -0.09 -0.03 -0.08 0.08 -0.02 -0.05 0.01 19 1 -0.11 0.01 0.03 -0.05 -0.20 -0.10 -0.03 -0.03 -0.01 20 1 -0.07 0.10 0.04 -0.02 0.12 0.14 0.01 0.02 0.03 28 29 30 A A A Frequencies -- 1332.3591 1375.1446 1394.8330 Red. masses -- 1.3490 1.4707 1.4372 Frc consts -- 1.4110 1.6386 1.6474 IR Inten -- 2.2840 15.3517 0.9238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 0.01 0.01 0.01 -0.02 0.01 -0.03 2 6 0.06 -0.08 -0.00 -0.01 -0.03 0.03 0.07 -0.08 -0.05 3 6 -0.03 -0.01 -0.08 -0.15 0.08 -0.04 -0.01 0.07 0.13 4 6 -0.01 -0.03 0.04 0.05 0.00 0.02 0.01 0.01 -0.03 5 1 0.01 0.11 -0.01 -0.02 -0.11 -0.17 -0.01 -0.13 0.03 6 1 -0.02 -0.07 -0.08 -0.12 0.04 -0.11 0.02 0.02 -0.01 7 1 0.02 0.13 0.06 -0.07 -0.04 0.05 -0.06 -0.12 -0.03 8 1 0.15 0.23 0.49 0.61 -0.30 0.03 -0.10 -0.21 -0.41 9 6 0.05 -0.01 0.04 0.04 -0.02 0.05 -0.00 -0.03 -0.00 10 1 -0.03 0.23 -0.29 0.06 -0.03 0.12 0.03 -0.11 0.15 11 1 0.00 0.00 0.03 -0.09 0.27 -0.37 -0.14 0.16 -0.29 12 6 -0.05 0.01 -0.01 -0.01 -0.02 -0.04 0.01 -0.02 0.00 13 1 0.10 -0.00 0.02 0.02 -0.10 0.09 -0.03 0.01 -0.06 14 1 0.05 0.04 -0.08 -0.03 0.08 -0.00 0.02 0.08 0.00 15 1 -0.00 -0.08 0.12 0.05 0.05 0.09 0.00 0.11 -0.07 16 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.17 0.51 0.23 0.33 -0.08 -0.13 -0.43 0.41 0.29 18 1 -0.01 0.10 0.17 -0.02 -0.06 -0.00 0.00 0.09 0.15 19 1 0.07 -0.10 -0.10 -0.02 -0.04 0.00 0.03 0.05 -0.03 20 1 0.07 0.01 0.13 0.02 -0.02 -0.03 0.05 0.04 0.16 31 32 33 A A A Frequencies -- 1406.4283 1441.6831 1443.3188 Red. masses -- 1.3575 1.2452 1.2519 Frc consts -- 1.5821 1.5248 1.5366 IR Inten -- 2.9078 6.0399 6.4354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 0.01 -0.12 -0.08 0.01 0.00 0.01 2 6 0.02 -0.03 -0.01 -0.01 0.02 0.02 -0.01 -0.00 0.00 3 6 -0.06 -0.01 0.02 -0.01 -0.00 -0.01 0.00 0.03 0.02 4 6 0.01 -0.02 -0.03 0.01 -0.01 -0.00 0.01 -0.10 -0.09 5 1 0.05 0.06 0.10 0.01 0.02 -0.00 0.21 0.39 0.32 6 1 -0.04 0.07 0.11 -0.03 0.03 0.03 -0.16 0.27 0.46 7 1 -0.08 0.11 0.06 -0.01 0.03 0.02 -0.15 0.49 0.16 8 1 0.31 -0.09 0.23 0.05 -0.02 0.02 -0.03 -0.03 -0.11 9 6 -0.02 0.08 -0.12 0.00 0.01 0.00 0.00 -0.03 0.03 10 1 0.15 -0.31 0.52 -0.00 -0.03 -0.01 -0.02 0.11 -0.08 11 1 0.09 -0.23 0.36 -0.02 -0.02 0.04 -0.00 0.10 -0.16 12 6 0.04 0.03 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.02 13 1 -0.12 -0.06 0.12 0.02 -0.02 0.05 0.04 -0.03 0.06 14 1 -0.10 -0.22 0.11 -0.02 -0.06 0.01 -0.01 -0.04 -0.02 15 1 0.01 -0.16 -0.02 0.01 -0.04 0.03 0.01 -0.01 0.04 16 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.10 0.13 0.08 0.08 -0.08 -0.04 0.03 -0.02 -0.02 18 1 -0.02 -0.01 0.02 0.19 0.42 0.29 -0.01 -0.03 -0.02 19 1 0.03 -0.03 -0.02 -0.07 0.53 0.12 -0.02 -0.03 0.00 20 1 0.04 -0.02 0.01 -0.24 0.32 0.43 -0.01 -0.00 -0.04 34 35 36 A A A Frequencies -- 1449.3080 1513.2431 1514.8167 Red. masses -- 1.2419 1.0615 1.0428 Frc consts -- 1.5369 1.4322 1.4098 IR Inten -- 6.5797 1.3409 7.8065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.02 -0.01 0.01 -0.03 0.01 -0.03 2 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.01 3 6 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 4 6 -0.01 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.00 0.00 5 1 -0.04 -0.09 -0.05 0.02 -0.10 0.21 -0.02 0.01 -0.07 6 1 0.08 -0.06 -0.04 0.02 -0.07 -0.15 0.03 0.01 0.08 7 1 0.06 -0.05 -0.04 -0.22 -0.04 0.09 0.10 0.04 -0.04 8 1 -0.13 0.01 -0.12 -0.00 0.00 0.00 -0.01 0.01 0.00 9 6 0.00 -0.03 0.03 -0.04 -0.04 -0.00 -0.00 -0.00 0.00 10 1 -0.05 0.04 -0.13 0.10 0.45 0.23 0.00 0.01 0.01 11 1 -0.06 0.06 -0.10 0.50 0.06 -0.11 0.02 0.01 -0.01 12 6 0.02 0.10 -0.08 0.01 0.01 0.00 -0.01 0.00 -0.00 13 1 -0.07 -0.25 0.48 -0.17 -0.02 0.02 0.09 -0.02 0.04 14 1 -0.26 -0.45 0.13 0.03 0.08 -0.02 0.02 -0.08 -0.03 15 1 0.10 -0.45 0.26 -0.04 -0.15 -0.08 0.00 0.05 0.00 16 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 1 -0.05 0.02 0.02 0.02 0.01 -0.00 0.04 -0.04 -0.05 18 1 -0.00 -0.01 -0.02 0.02 0.08 -0.30 -0.18 -0.44 0.06 19 1 -0.00 -0.04 -0.01 0.33 0.02 -0.07 0.24 0.42 0.02 20 1 -0.00 -0.01 -0.05 -0.04 0.08 0.18 0.50 -0.25 0.40 37 38 39 A A A Frequencies -- 1526.0298 1527.7953 1533.1583 Red. masses -- 1.0452 1.0439 1.0449 Frc consts -- 1.4341 1.4357 1.4471 IR Inten -- 6.5281 6.9358 2.3270 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.01 0.02 2 6 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 3 6 -0.00 0.01 -0.02 0.02 -0.01 0.00 -0.00 0.01 -0.00 4 6 0.00 0.03 -0.03 0.03 -0.00 0.00 -0.01 0.01 -0.02 5 1 0.00 -0.38 0.50 0.09 0.17 0.15 -0.03 -0.18 0.13 6 1 0.32 -0.23 -0.16 -0.28 0.05 -0.25 0.22 -0.09 0.06 7 1 -0.38 0.16 0.21 -0.29 -0.22 0.10 -0.03 0.15 0.04 8 1 0.00 0.05 0.04 -0.04 0.04 0.01 0.02 -0.00 0.00 9 6 0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 10 1 -0.02 -0.08 -0.06 -0.01 0.01 -0.06 -0.04 -0.18 -0.08 11 1 -0.09 0.01 0.00 -0.04 -0.04 0.04 -0.22 -0.04 0.05 12 6 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.01 -0.02 -0.02 13 1 0.05 -0.03 0.07 -0.19 0.12 -0.25 0.25 0.09 -0.16 14 1 0.10 -0.07 -0.09 -0.33 0.27 0.30 -0.24 -0.01 0.19 15 1 -0.04 0.03 -0.10 0.15 -0.13 0.35 0.17 0.23 0.35 16 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.03 -0.04 -0.03 -0.01 -0.02 -0.01 0.02 0.00 -0.00 18 1 -0.03 -0.10 0.23 -0.04 -0.12 0.16 0.03 0.12 -0.39 19 1 -0.22 0.06 0.06 -0.12 0.09 0.04 0.39 -0.06 -0.10 20 1 0.08 -0.08 -0.08 0.11 -0.08 -0.00 -0.07 0.10 0.15 40 41 42 A A A Frequencies -- 1540.9016 1543.3491 2971.2889 Red. masses -- 1.0479 1.0697 1.0817 Frc consts -- 1.4659 1.5012 5.6267 IR Inten -- 1.7195 7.8684 21.9977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.00 2 6 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 3 6 -0.03 0.00 -0.01 -0.00 -0.00 0.01 -0.04 -0.06 0.04 4 6 -0.04 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 5 1 -0.10 -0.23 -0.10 -0.03 -0.04 -0.06 -0.03 0.01 0.00 6 1 0.37 -0.08 0.31 0.05 -0.01 0.04 -0.02 -0.03 0.01 7 1 0.30 0.31 -0.08 0.08 0.02 -0.03 0.02 -0.01 0.03 8 1 0.02 -0.02 0.01 -0.03 -0.00 -0.01 0.44 0.76 -0.46 9 6 0.01 -0.02 0.00 -0.05 -0.02 -0.03 0.01 0.00 0.00 10 1 0.04 0.11 0.05 0.08 0.29 0.24 -0.09 0.01 0.03 11 1 0.09 0.02 -0.04 0.39 0.00 -0.03 0.01 -0.06 -0.04 12 6 0.03 -0.01 -0.01 -0.03 -0.01 -0.02 -0.00 0.00 -0.00 13 1 -0.37 0.09 -0.20 0.45 0.03 -0.04 -0.00 0.01 0.00 14 1 -0.14 0.34 0.16 -0.16 -0.21 0.09 -0.00 -0.00 -0.00 15 1 0.04 -0.24 0.09 0.14 0.35 0.29 0.01 -0.00 -0.00 16 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 0.01 -0.00 -0.00 -0.03 0.00 0.01 0.01 -0.00 0.04 18 1 -0.01 -0.02 0.13 -0.00 -0.02 0.24 0.01 -0.00 -0.00 19 1 -0.13 0.03 0.04 -0.28 -0.01 0.06 -0.00 0.00 -0.01 20 1 0.02 -0.03 -0.05 -0.01 -0.04 -0.14 -0.03 -0.03 0.01 43 44 45 A A A Frequencies -- 3035.4588 3045.4102 3051.9013 Red. masses -- 1.0632 1.0457 1.0380 Frc consts -- 5.7717 5.7140 5.6961 IR Inten -- 29.7667 27.7097 26.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 -0.05 -0.01 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.04 5 1 -0.09 0.02 0.01 -0.04 0.01 0.01 -0.55 0.14 0.10 6 1 0.02 0.03 -0.02 0.01 0.01 -0.01 0.19 0.32 -0.16 7 1 0.04 -0.02 0.07 0.01 -0.01 0.03 0.28 -0.16 0.56 8 1 0.04 0.07 -0.05 0.02 0.04 -0.02 -0.02 -0.03 0.02 9 6 -0.06 -0.02 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 10 1 0.79 -0.10 -0.26 0.15 -0.02 -0.05 -0.08 0.01 0.03 11 1 -0.03 0.40 0.27 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 13 1 0.00 0.02 0.01 0.00 0.01 0.01 0.01 -0.15 -0.09 14 1 -0.08 0.00 -0.09 -0.02 0.00 -0.02 0.13 -0.01 0.15 15 1 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.09 0.01 0.04 16 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.00 -0.03 18 1 0.05 -0.02 0.00 -0.35 0.11 -0.01 0.01 -0.00 -0.00 19 1 -0.02 0.02 -0.07 0.08 -0.10 0.34 -0.00 0.00 -0.01 20 1 -0.07 -0.09 0.04 0.51 0.62 -0.26 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 3057.4214 3067.6783 3108.7160 Red. masses -- 1.0398 1.0983 1.0889 Frc consts -- 5.7269 6.0899 6.2003 IR Inten -- 21.2537 32.0225 2.7818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.02 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.07 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.01 0.01 5 1 0.16 -0.04 -0.03 0.01 -0.00 -0.00 -0.24 0.06 0.05 6 1 -0.04 -0.07 0.04 0.01 0.02 -0.01 0.04 0.05 -0.02 7 1 -0.08 0.04 -0.16 0.01 -0.01 0.02 -0.10 0.06 -0.20 8 1 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.02 9 6 -0.00 -0.01 -0.01 0.04 -0.06 -0.05 0.00 0.00 0.00 10 1 0.05 -0.01 -0.02 -0.45 0.04 0.14 -0.02 0.00 0.00 11 1 -0.00 0.13 0.08 -0.02 0.70 0.47 0.00 -0.02 -0.02 12 6 -0.01 0.04 -0.03 -0.00 0.01 0.02 0.00 0.00 0.00 13 1 0.02 -0.48 -0.30 0.00 -0.06 -0.04 0.00 -0.01 -0.01 14 1 0.44 -0.03 0.50 -0.10 0.01 -0.11 -0.01 0.00 -0.01 15 1 -0.35 0.04 0.14 0.12 -0.01 -0.04 0.01 -0.00 -0.00 16 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.01 -0.00 0.02 0.00 -0.00 0.01 0.35 -0.18 0.80 18 1 -0.01 0.00 0.00 -0.04 0.01 0.00 0.01 -0.01 0.00 19 1 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.07 0.07 -0.25 20 1 0.02 0.02 -0.01 0.05 0.06 -0.03 0.05 0.06 -0.02 49 50 51 A A A Frequencies -- 3111.9891 3114.9848 3122.6528 Red. masses -- 1.1002 1.1009 1.0911 Frc consts -- 6.2778 6.2938 6.2683 IR Inten -- 41.2154 31.6069 15.3513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.06 -0.02 0.05 2 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.02 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.07 0.03 -0.04 0.02 -0.00 0.00 0.00 0.00 -0.00 5 1 0.61 -0.15 -0.13 -0.17 0.04 0.03 -0.03 0.01 0.00 6 1 -0.07 -0.08 0.03 -0.03 -0.06 0.03 -0.01 -0.02 0.01 7 1 0.27 -0.15 0.56 -0.04 0.03 -0.09 -0.00 0.00 -0.01 8 1 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 9 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 10 1 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 0.01 0.00 -0.00 0.13 0.08 0.00 -0.03 -0.02 12 6 -0.01 -0.01 -0.01 -0.04 -0.05 -0.06 0.00 0.00 0.00 13 1 -0.01 0.13 0.08 -0.04 0.61 0.36 0.00 -0.02 -0.01 14 1 0.08 -0.01 0.09 0.42 -0.05 0.47 -0.01 0.00 -0.02 15 1 0.00 -0.00 -0.01 0.10 -0.02 -0.06 -0.02 0.00 0.01 16 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.13 -0.07 0.29 -0.02 0.01 -0.05 -0.09 0.04 -0.20 18 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.62 -0.23 0.02 19 1 -0.03 0.03 -0.12 -0.00 0.00 -0.01 -0.14 0.12 -0.48 20 1 0.03 0.04 -0.02 0.01 0.01 -0.00 0.29 0.36 -0.14 52 53 54 A A A Frequencies -- 3140.9189 3149.7410 3152.0658 Red. masses -- 1.0997 1.1000 1.1028 Frc consts -- 6.3921 6.4299 6.4554 IR Inten -- 21.8864 27.9148 14.0636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.06 0.03 -0.05 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.05 -0.05 0.05 0.00 0.01 -0.01 -0.00 -0.00 0.00 5 1 0.33 -0.10 -0.06 -0.02 0.01 0.00 0.01 -0.00 -0.00 6 1 0.42 0.71 -0.33 -0.05 -0.09 0.04 0.01 0.02 -0.01 7 1 -0.11 0.04 -0.18 0.02 -0.01 0.03 0.00 -0.00 0.01 8 1 0.02 0.04 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 9 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 10 1 0.03 -0.00 -0.01 0.09 -0.01 -0.03 -0.03 0.00 0.01 11 1 0.00 -0.00 -0.00 0.00 -0.05 -0.03 -0.00 0.05 0.03 12 6 -0.01 -0.00 -0.00 -0.08 0.03 0.03 0.02 -0.01 -0.01 13 1 -0.00 0.05 0.03 -0.00 -0.27 -0.16 0.00 0.09 0.05 14 1 0.05 -0.00 0.06 0.13 -0.01 0.16 -0.03 0.00 -0.04 15 1 0.12 -0.01 -0.05 0.80 -0.07 -0.32 -0.23 0.02 0.09 16 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -0.01 0.01 -0.03 0.02 -0.01 0.05 0.08 -0.04 0.19 18 1 0.03 -0.01 0.00 0.18 -0.06 -0.00 0.59 -0.20 -0.00 19 1 -0.00 0.00 -0.01 0.04 -0.05 0.18 0.16 -0.17 0.65 20 1 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.02 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 35 and mass 78.91834 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 864.958182 1548.691072 1664.361746 X 0.997326 -0.072298 0.010652 Y 0.071671 0.996141 0.050669 Z -0.014274 -0.049770 0.998659 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10014 0.05593 0.05204 Rotational constants (GHZ): 2.08651 1.16533 1.08434 Zero-point vibrational energy 474354.5 (Joules/Mol) 113.37345 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.60 146.05 263.79 326.24 332.56 (Kelvin) 369.70 387.09 409.33 450.39 568.13 684.22 717.45 933.53 1058.92 1147.08 1282.01 1408.76 1422.74 1460.00 1478.82 1539.51 1599.87 1605.58 1709.01 1733.26 1789.05 1898.45 1916.97 1978.53 2006.85 2023.54 2074.26 2076.61 2085.23 2177.22 2179.48 2195.62 2198.16 2205.87 2217.01 2220.54 4275.02 4367.35 4381.67 4391.01 4398.95 4413.70 4472.75 4477.46 4481.77 4492.80 4519.08 4531.77 4535.12 Zero-point correction= 0.180672 (Hartree/Particle) Thermal correction to Energy= 0.189964 Thermal correction to Enthalpy= 0.190908 Thermal correction to Gibbs Free Energy= 0.145912 Sum of electronic and zero-point Energies= -2808.008889 Sum of electronic and thermal Energies= -2807.999598 Sum of electronic and thermal Enthalpies= -2807.998653 Sum of electronic and thermal Free Energies= -2808.043649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.204 33.352 94.702 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 29.190 Vibrational 117.427 27.390 24.319 Vibration 1 0.597 1.973 4.428 Vibration 2 0.604 1.948 3.425 Vibration 3 0.631 1.862 2.294 Vibration 4 0.650 1.800 1.905 Vibration 5 0.653 1.793 1.870 Vibration 6 0.667 1.751 1.682 Vibration 7 0.673 1.730 1.602 Vibration 8 0.683 1.702 1.506 Vibration 9 0.701 1.649 1.346 Vibration 10 0.762 1.481 0.982 Vibration 11 0.832 1.304 0.722 Vibration 12 0.854 1.253 0.661 Q Log10(Q) Ln(Q) Total Bot 0.767634D-67 -67.114846 -154.537643 Total V=0 0.973818D+16 15.988478 36.814831 Vib (Bot) 0.173942D-80 -80.759594 -185.955838 Vib (Bot) 1 0.339122D+01 0.530355 1.221188 Vib (Bot) 2 0.202122D+01 0.305615 0.703703 Vib (Bot) 3 0.109420D+01 0.039095 0.090019 Vib (Bot) 4 0.869851D+00 -0.060555 -0.139433 Vib (Bot) 5 0.851677D+00 -0.069725 -0.160548 Vib (Bot) 6 0.757024D+00 -0.120890 -0.278360 Vib (Bot) 7 0.718687D+00 -0.143460 -0.330329 Vib (Bot) 8 0.674183D+00 -0.171222 -0.394253 Vib (Bot) 9 0.602998D+00 -0.219684 -0.505842 Vib (Bot) 10 0.453063D+00 -0.343842 -0.791725 Vib (Bot) 11 0.353022D+00 -0.452198 -1.041225 Vib (Bot) 12 0.329987D+00 -0.481503 -1.108701 Vib (V=0) 0.220663D+03 2.343729 5.396636 Vib (V=0) 1 0.392788D+01 0.594158 1.368099 Vib (V=0) 2 0.258215D+01 0.411981 0.948622 Vib (V=0) 3 0.170302D+01 0.231220 0.532405 Vib (V=0) 4 0.150331D+01 0.177050 0.407673 Vib (V=0) 5 0.148760D+01 0.172486 0.397164 Vib (V=0) 6 0.140724D+01 0.148368 0.341631 Vib (V=0) 7 0.137551D+01 0.138463 0.318822 Vib (V=0) 8 0.133936D+01 0.126897 0.292191 Vib (V=0) 9 0.128333D+01 0.108338 0.249459 Vib (V=0) 10 0.117473D+01 0.069939 0.161042 Vib (V=0) 11 0.111207D+01 0.046130 0.106219 Vib (V=0) 12 0.109908D+01 0.041028 0.094469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825656D+08 7.916799 18.229104 Rotational 0.534502D+06 5.727949 13.189091 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009606 0.000003175 -0.000012258 2 6 -0.000018114 -0.000007890 0.000017087 3 6 -0.000006712 -0.000038373 0.000011496 4 6 -0.000001511 0.000005150 -0.000003165 5 1 -0.000002816 0.000001582 -0.000004639 6 1 -0.000004633 0.000006507 -0.000002663 7 1 -0.000000809 0.000002681 -0.000000369 8 1 -0.000001819 0.000006074 0.000004332 9 6 -0.000013752 0.000022399 -0.000039348 10 1 0.000001872 0.000003038 0.000005295 11 1 0.000013450 -0.000000753 0.000002630 12 6 -0.000016697 0.000017415 0.000045561 13 1 0.000013625 -0.000005112 -0.000008770 14 1 -0.000002617 -0.000000734 -0.000012221 15 1 0.000022175 -0.000002841 -0.000018680 16 35 0.000015313 -0.000011351 -0.000001374 17 1 -0.000007667 -0.000000957 0.000009754 18 1 0.000001111 -0.000000372 0.000004460 19 1 0.000003227 -0.000000228 -0.000002183 20 1 -0.000003230 0.000000591 0.000005056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045561 RMS 0.000012784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042074 RMS 0.000007746 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00177 0.00213 0.00313 0.00353 0.00787 Eigenvalues --- 0.03120 0.03425 0.03717 0.04152 0.04447 Eigenvalues --- 0.04612 0.04676 0.04741 0.04769 0.04796 Eigenvalues --- 0.04847 0.05008 0.05677 0.07893 0.08991 Eigenvalues --- 0.11126 0.12601 0.12674 0.12802 0.13414 Eigenvalues --- 0.14000 0.14251 0.14718 0.15335 0.15683 Eigenvalues --- 0.16431 0.18179 0.18390 0.21107 0.22966 Eigenvalues --- 0.25660 0.27816 0.28987 0.29675 0.31062 Eigenvalues --- 0.31431 0.32694 0.33412 0.33511 0.33652 Eigenvalues --- 0.33789 0.33960 0.34154 0.34306 0.34547 Eigenvalues --- 0.34733 0.35012 0.35140 0.37224 Angle between quadratic step and forces= 65.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037050 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87674 0.00001 0.00000 0.00003 0.00003 2.87677 R2 2.06598 -0.00000 0.00000 -0.00001 -0.00001 2.06598 R3 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R4 2.07607 -0.00000 0.00000 -0.00002 -0.00002 2.07606 R5 2.90915 -0.00000 0.00000 -0.00000 -0.00000 2.90914 R6 3.81344 -0.00002 0.00000 -0.00014 -0.00014 3.81331 R7 2.06387 0.00001 0.00000 0.00002 0.00002 2.06389 R8 2.90121 -0.00001 0.00000 -0.00003 -0.00003 2.90118 R9 2.08677 -0.00001 0.00000 -0.00003 -0.00003 2.08674 R10 2.92481 0.00004 0.00000 0.00017 0.00017 2.92497 R11 2.07093 -0.00000 0.00000 -0.00001 -0.00001 2.07092 R12 2.06625 0.00000 0.00000 0.00001 0.00001 2.06626 R13 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 R14 2.07639 0.00000 0.00000 0.00002 0.00002 2.07640 R15 2.07394 -0.00000 0.00000 -0.00002 -0.00002 2.07392 R16 2.90080 0.00001 0.00000 0.00004 0.00004 2.90083 R17 2.07011 -0.00001 0.00000 -0.00004 -0.00004 2.07007 R18 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R19 2.06448 -0.00001 0.00000 -0.00004 -0.00004 2.06444 A1 1.93328 -0.00000 0.00000 -0.00001 -0.00001 1.93327 A2 1.95229 0.00000 0.00000 -0.00001 -0.00001 1.95228 A3 1.91163 -0.00000 0.00000 -0.00002 -0.00002 1.91161 A4 1.88554 0.00000 0.00000 0.00002 0.00002 1.88556 A5 1.89026 0.00000 0.00000 0.00001 0.00001 1.89028 A6 1.88922 0.00000 0.00000 0.00001 0.00001 1.88924 A7 2.02187 -0.00002 0.00000 -0.00009 -0.00009 2.02178 A8 1.88086 0.00001 0.00000 0.00002 0.00002 1.88088 A9 1.92058 0.00001 0.00000 0.00008 0.00008 1.92066 A10 1.97020 -0.00000 0.00000 -0.00008 -0.00008 1.97012 A11 1.88917 0.00001 0.00000 0.00007 0.00007 1.88924 A12 1.76361 -0.00000 0.00000 0.00002 0.00002 1.76363 A13 1.95786 -0.00001 0.00000 -0.00005 -0.00005 1.95781 A14 1.78043 -0.00000 0.00000 0.00008 0.00008 1.78051 A15 2.03706 0.00002 0.00000 0.00005 0.00005 2.03711 A16 1.86109 0.00001 0.00000 0.00006 0.00006 1.86115 A17 1.96943 -0.00001 0.00000 -0.00011 -0.00011 1.96932 A18 1.83341 -0.00000 0.00000 -0.00001 -0.00001 1.83340 A19 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92865 A20 1.94600 -0.00000 0.00000 -0.00004 -0.00004 1.94595 A21 1.93636 -0.00000 0.00000 0.00000 0.00000 1.93636 A22 1.89244 0.00000 0.00000 0.00003 0.00003 1.89247 A23 1.88226 0.00000 0.00000 0.00001 0.00001 1.88227 A24 1.87589 0.00000 0.00000 0.00002 0.00002 1.87590 A25 1.85682 -0.00001 0.00000 -0.00014 -0.00014 1.85668 A26 1.90207 0.00000 0.00000 0.00014 0.00014 1.90220 A27 2.05501 0.00002 0.00000 0.00008 0.00008 2.05510 A28 1.83957 0.00000 0.00000 -0.00005 -0.00005 1.83952 A29 1.89355 -0.00001 0.00000 -0.00015 -0.00015 1.89340 A30 1.90461 -0.00000 0.00000 0.00010 0.00010 1.90471 A31 1.94877 -0.00001 0.00000 -0.00001 -0.00001 1.94876 A32 1.91656 -0.00000 0.00000 -0.00010 -0.00010 1.91646 A33 1.95657 -0.00001 0.00000 -0.00004 -0.00004 1.95653 A34 1.87588 0.00000 0.00000 0.00004 0.00004 1.87592 A35 1.87397 0.00002 0.00000 0.00026 0.00026 1.87422 A36 1.88916 -0.00000 0.00000 -0.00014 -0.00014 1.88902 D1 3.02504 0.00000 0.00000 0.00027 0.00027 3.02531 D2 -1.03265 -0.00000 0.00000 0.00010 0.00010 -1.03255 D3 0.87556 -0.00000 0.00000 0.00018 0.00018 0.87574 D4 -1.15348 0.00001 0.00000 0.00027 0.00027 -1.15321 D5 1.07200 -0.00000 0.00000 0.00011 0.00011 1.07211 D6 2.98022 0.00000 0.00000 0.00019 0.00019 2.98041 D7 0.94113 0.00001 0.00000 0.00027 0.00027 0.94140 D8 -3.11657 -0.00000 0.00000 0.00011 0.00011 -3.11646 D9 -1.20835 0.00000 0.00000 0.00018 0.00018 -1.20817 D10 -3.12814 -0.00001 0.00000 -0.00000 -0.00000 -3.12814 D11 -1.14283 -0.00000 0.00000 0.00009 0.00009 -1.14274 D12 0.84409 0.00000 0.00000 0.00016 0.00016 0.84424 D13 0.97477 -0.00001 0.00000 0.00012 0.00012 0.97489 D14 2.96008 -0.00000 0.00000 0.00021 0.00021 2.96029 D15 -1.33619 0.00000 0.00000 0.00028 0.00028 -1.33591 D16 -0.96227 -0.00000 0.00000 0.00010 0.00010 -0.96218 D17 1.02304 0.00000 0.00000 0.00019 0.00019 1.02323 D18 3.00996 0.00001 0.00000 0.00025 0.00025 3.01021 D19 3.03572 -0.00000 0.00000 0.00022 0.00022 3.03594 D20 -1.14144 -0.00000 0.00000 0.00022 0.00022 -1.14123 D21 0.94884 -0.00000 0.00000 0.00021 0.00021 0.94905 D22 1.10060 0.00000 0.00000 0.00011 0.00011 1.10072 D23 -3.07656 -0.00000 0.00000 0.00011 0.00011 -3.07645 D24 -0.98627 -0.00000 0.00000 0.00010 0.00010 -0.98617 D25 -0.90343 0.00000 0.00000 0.00014 0.00014 -0.90329 D26 1.20259 0.00000 0.00000 0.00014 0.00014 1.20273 D27 -2.99031 0.00000 0.00000 0.00013 0.00013 -2.99018 D28 -2.89816 -0.00001 0.00000 0.00026 0.00026 -2.89790 D29 -0.92254 -0.00001 0.00000 0.00020 0.00020 -0.92234 D30 1.25770 0.00000 0.00000 0.00052 0.00052 1.25821 D31 1.07934 0.00000 0.00000 0.00039 0.00039 1.07973 D32 3.05496 -0.00000 0.00000 0.00033 0.00033 3.05529 D33 -1.04798 0.00001 0.00000 0.00065 0.00065 -1.04734 D34 -0.94132 0.00000 0.00000 0.00038 0.00038 -0.94094 D35 1.03431 -0.00000 0.00000 0.00031 0.00031 1.03462 D36 -3.06864 0.00001 0.00000 0.00063 0.00063 -3.06801 D37 1.00409 -0.00000 0.00000 -0.00002 -0.00002 1.00408 D38 3.08304 -0.00000 0.00000 -0.00004 -0.00004 3.08299 D39 -1.09952 -0.00001 0.00000 -0.00031 -0.00031 -1.09983 D40 -1.10428 0.00000 0.00000 0.00023 0.00023 -1.10405 D41 0.97466 0.00000 0.00000 0.00021 0.00021 0.97487 D42 3.07529 -0.00001 0.00000 -0.00006 -0.00006 3.07523 D43 -3.10011 0.00001 0.00000 0.00032 0.00032 -3.09979 D44 -1.02117 0.00001 0.00000 0.00029 0.00029 -1.02088 D45 1.07946 -0.00000 0.00000 0.00003 0.00003 1.07949 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.898760D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R6 R(2,16) 2.018 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0922 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5353 -DE/DX = 0.0 ! ! R9 R(3,8) 1.1043 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5477 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0966 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0988 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0975 -DE/DX = 0.0 ! ! R16 R(9,12) 1.535 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0963 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.7689 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.858 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.5284 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.0333 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.3041 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.2445 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8448 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.7651 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.0409 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.8841 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.2415 -DE/DX = 0.0 ! ! A12 A(16,2,17) 101.0473 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1771 -DE/DX = 0.0 ! ! A14 A(2,3,8) 102.0112 -DE/DX = 0.0 ! ! A15 A(2,3,9) 116.7149 -DE/DX = 0.0 ! ! A16 A(4,3,8) 106.6328 -DE/DX = 0.0 ! ! A17 A(4,3,9) 112.8399 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.0467 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.504 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4973 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9454 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.429 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8457 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4805 -DE/DX = 0.0 ! ! A25 A(3,9,10) 106.388 -DE/DX = 0.0 ! ! A26 A(3,9,11) 108.9805 -DE/DX = 0.0 ! ! A27 A(3,9,12) 117.7436 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.3996 -DE/DX = 0.0 ! ! A29 A(10,9,12) 108.4925 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.1264 -DE/DX = 0.0 ! ! A31 A(9,12,13) 111.6565 -DE/DX = 0.0 ! ! A32 A(9,12,14) 109.8108 -DE/DX = 0.0 ! ! A33 A(9,12,15) 112.1032 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.4801 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.3703 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.2409 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 173.3222 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -59.1667 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 50.1661 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -66.0898 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 61.4213 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 170.7541 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 53.9227 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -178.5662 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -69.2334 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.2294 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -65.4792 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 48.3626 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 55.85 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 169.6002 -DE/DX = 0.0 ! ! D15 D(16,2,3,9) -76.5581 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -55.1341 -DE/DX = 0.0 ! ! D17 D(17,2,3,8) 58.616 -DE/DX = 0.0 ! ! D18 D(17,2,3,9) 172.4578 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 173.934 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -65.3999 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 54.3648 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 63.06 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) -176.2739 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -56.5092 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -51.7629 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 68.9032 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -171.3322 -DE/DX = 0.0 ! ! D28 D(2,3,9,10) -166.0526 -DE/DX = 0.0 ! ! D29 D(2,3,9,11) -52.8577 -DE/DX = 0.0 ! ! D30 D(2,3,9,12) 72.0607 -DE/DX = 0.0 ! ! D31 D(4,3,9,10) 61.8416 -DE/DX = 0.0 ! ! D32 D(4,3,9,11) 175.0365 -DE/DX = 0.0 ! ! D33 D(4,3,9,12) -60.0451 -DE/DX = 0.0 ! ! D34 D(8,3,9,10) -53.9334 -DE/DX = 0.0 ! ! D35 D(8,3,9,11) 59.2615 -DE/DX = 0.0 ! ! D36 D(8,3,9,12) -175.8201 -DE/DX = 0.0 ! ! D37 D(3,9,12,13) 57.5304 -DE/DX = 0.0 ! ! D38 D(3,9,12,14) 176.6449 -DE/DX = 0.0 ! ! D39 D(3,9,12,15) -62.9976 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -63.2707 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 55.8439 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) 176.2013 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -177.6235 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) -58.509 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 61.8485 -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 0.892279D+00 0.226795D+01 0.756506D+01 x 0.643276D+00 0.163504D+01 0.545392D+01 y -0.558421D+00 -0.141936D+01 -0.473449D+01 z -0.265565D+00 -0.674999D+00 -0.225155D+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 0.801335D+02 0.118746D+02 0.132122D+02 aniso 0.123065D+02 0.182364D+01 0.202907D+01 xx 0.861591D+02 0.127675D+02 0.142057D+02 yx -0.336686D+01 -0.498917D+00 -0.555120D+00 yy 0.781055D+02 0.115740D+02 0.128779D+02 zx -0.118635D+01 -0.175799D+00 -0.195603D+00 zy 0.308853D+01 0.457673D+00 0.509229D+00 zz 0.761358D+02 0.112822D+02 0.125531D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.53199532 0.71700107 0.29104827 6 1.69110030 2.31530658 -0.59150478 6 4.24024162 1.76391837 0.69728645 6 6.35877836 3.48591296 -0.28432122 1 8.09552175 3.19222070 0.80481700 1 6.76792804 3.12247472 -2.27677919 1 5.83069347 5.48222033 -0.11140112 1 3.86503925 2.34198207 2.66697650 6 5.04648302 -1.04226081 0.86999125 1 6.61380670 -1.11886318 2.22977319 1 3.51078725 -2.13313722 1.73765437 6 5.88435434 -2.35945253 -1.57492045 1 7.47253971 -1.37591800 -2.46693385 1 6.50525621 -4.29073321 -1.15471514 1 4.36139410 -2.45838409 -2.96519959 35 1.86671029 2.06629104 -4.39275572 1 1.26307931 4.31929705 -0.34581381 1 -2.29491121 1.38292962 -0.55568185 1 -0.29450708 -1.27350082 -0.20842886 1 -0.70807410 0.85262163 2.35519064 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.892279D+00 0.226795D+01 0.756506D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.892279D+00 0.226795D+01 0.756506D+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 0.801335D+02 0.118746D+02 0.132122D+02 aniso 0.123065D+02 0.182364D+01 0.202907D+01 xx 0.790953D+02 0.117207D+02 0.130411D+02 yx -0.178138D+01 -0.263973D+00 -0.293710D+00 yy 0.744904D+02 0.110383D+02 0.122818D+02 zx 0.220429D+01 0.326642D+00 0.363438D+00 zy -0.191587D+01 -0.283903D+00 -0.315885D+00 zz 0.868147D+02 0.128646D+02 0.143138D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C6H13Br1\NCGRECO\12-Sep-2024 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\staggered gauche\\0,1\C,-0.1896503113,-0.4591715377,-0.0113415399\ C,-0.1152143936,-0.3483452478,1.5050985414\C,1.2865593596,-0.102421077 9,2.0920144959\C,1.2672790064,-0.0237256726,3.6251290032\H,2.287759203 9,0.043634794,4.0189010073\H,0.7038135234,0.8456881878,3.9746633099\H, 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A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 6 minutes 54.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 44.7 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 12 14:01:13 2024.