Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514812/Gau-8491.inp" -scrdir="/scratch/webmo-13362/514812/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8492. 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 3-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C6H14 3-methylpentane 1 ----------------------- 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 H 3 B8 2 A7 1 D6 0 C 2 B9 3 A8 4 D7 0 H 10 B10 2 A9 3 D8 0 H 10 B11 2 A10 3 D9 0 H 10 B12 2 A11 3 D10 0 H 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 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 1.54 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.54 B15 1.09 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 -60. D2 180. D3 -60. D4 60. D5 180. D6 60. D7 180. D8 -180. D9 -60. D10 60. D11 60. D12 -180. D13 180. D14 -60. D15 60. 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(1,15) 1.54 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(2,10) 1.54 estimate D2E/DX2 ! ! R7 R(2,14) 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(10,11) 1.09 estimate D2E/DX2 ! ! R15 R(10,12) 1.09 estimate D2E/DX2 ! ! R16 R(10,13) 1.09 estimate D2E/DX2 ! ! R17 R(15,16) 1.09 estimate D2E/DX2 ! ! R18 R(15,17) 1.09 estimate D2E/DX2 ! ! R19 R(15,18) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 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(15,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,20) 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(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,14) 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(2,10,11) 109.4712 estimate D2E/DX2 ! ! A26 A(2,10,12) 109.4712 estimate D2E/DX2 ! ! A27 A(2,10,13) 109.4712 estimate D2E/DX2 ! ! A28 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A29 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A30 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A31 A(1,15,16) 109.4712 estimate D2E/DX2 ! ! A32 A(1,15,17) 109.4712 estimate D2E/DX2 ! ! A33 A(1,15,18) 109.4712 estimate D2E/DX2 ! ! A34 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A36 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(19,1,2,10) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,14) 180.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(20,1,2,10) 180.0 estimate D2E/DX2 ! ! D9 D(20,1,2,14) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,15,17) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,15,18) 60.0 estimate D2E/DX2 ! ! D13 D(19,1,15,16) 60.0 estimate D2E/DX2 ! ! D14 D(19,1,15,17) 180.0 estimate D2E/DX2 ! ! D15 D(19,1,15,18) -60.0 estimate D2E/DX2 ! ! D16 D(20,1,15,16) -60.0 estimate D2E/DX2 ! ! D17 D(20,1,15,17) 60.0 estimate D2E/DX2 ! ! D18 D(20,1,15,18) -180.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D20 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D21 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D22 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D23 D(10,2,3,8) 60.0 estimate D2E/DX2 ! ! D24 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D25 D(14,2,3,4) 60.0 estimate D2E/DX2 ! ! D26 D(14,2,3,8) -60.0 estimate D2E/DX2 ! ! D27 D(14,2,3,9) 180.0 estimate D2E/DX2 ! ! D28 D(1,2,10,11) 60.0 estimate D2E/DX2 ! ! D29 D(1,2,10,12) 180.0 estimate D2E/DX2 ! ! D30 D(1,2,10,13) -60.0 estimate D2E/DX2 ! ! D31 D(3,2,10,11) -180.0 estimate D2E/DX2 ! ! D32 D(3,2,10,12) -60.0 estimate D2E/DX2 ! ! D33 D(3,2,10,13) 60.0 estimate D2E/DX2 ! ! D34 D(14,2,10,11) -60.0 estimate D2E/DX2 ! ! D35 D(14,2,10,12) 60.0 estimate D2E/DX2 ! ! D36 D(14,2,10,13) 180.0 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D38 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D39 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D40 D(8,3,4,5) -60.0 estimate D2E/DX2 ! ! D41 D(8,3,4,6) 60.0 estimate D2E/DX2 ! ! D42 D(8,3,4,7) 180.0 estimate D2E/DX2 ! ! D43 D(9,3,4,5) 60.0 estimate D2E/DX2 ! ! D44 D(9,3,4,6) 180.0 estimate D2E/DX2 ! ! D45 D(9,3,4,7) -60.0 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 2.177889 -1.257405 1.540000 5 1 0 3.205551 -1.257405 1.903333 6 1 0 1.664058 -2.147386 1.903333 7 1 0 2.177889 -1.257405 0.450000 8 1 0 1.451926 0.000000 3.143333 9 1 0 1.965757 0.889981 1.690000 10 6 0 -0.725963 1.257405 2.053333 11 1 0 -1.753625 1.257405 1.690000 12 1 0 -0.725963 1.257405 3.143333 13 1 0 -0.212132 2.147386 1.690000 14 1 0 -0.513831 -0.889981 1.903333 15 6 0 -1.451926 0.000000 -0.513333 16 1 0 -1.451926 0.000000 -1.603333 17 1 0 -1.965757 -0.889981 -0.150000 18 1 0 -1.965757 0.889981 -0.150000 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 2.948876 2.514809 1.540000 0.000000 5 H 3.934374 3.462461 2.163046 1.090000 0.000000 6 H 3.317082 2.740870 2.163046 1.090000 1.779963 7 H 2.554754 2.740870 2.163046 1.090000 1.779963 8 H 3.462461 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 C 2.514809 1.540000 2.514809 3.875582 4.669429 11 H 2.740870 2.163046 3.462461 4.669429 5.564459 12 H 3.462461 2.163046 2.740870 4.162607 4.828941 13 H 2.740870 2.163046 2.740870 4.162607 4.828941 14 H 2.163046 1.090000 2.163046 2.740870 3.737486 15 C 1.540000 2.514809 3.875582 4.355778 5.395687 16 H 2.163046 3.462461 4.669429 4.963584 5.964048 17 H 2.163046 2.740870 4.162607 4.490089 5.576164 18 H 2.163046 2.740870 4.162607 4.963584 5.964048 19 H 1.090000 2.163046 2.740870 3.317082 4.122426 20 H 1.090000 2.163046 2.740870 2.554754 3.538097 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 2.488748 3.059760 0.000000 9 H 3.059760 2.488748 1.779963 0.000000 10 C 4.162607 4.162607 2.740870 2.740870 0.000000 11 H 4.828941 4.828941 3.737486 3.737486 1.090000 12 H 4.340783 4.691553 2.514809 3.080996 1.090000 13 H 4.691553 4.340783 3.080995 2.514809 1.090000 14 H 2.514809 3.080995 2.488748 3.059760 2.163046 15 C 4.490089 3.960383 4.669429 4.162607 2.948875 16 H 5.159199 4.355778 5.564459 4.828941 3.934374 17 H 4.355778 4.202951 4.828941 4.691553 3.317082 18 H 5.159199 4.705430 4.828941 4.340783 2.554754 19 H 3.960606 2.835819 3.737486 2.514809 2.740870 20 H 2.835819 1.888280 3.737486 3.080995 3.462461 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 14 H 2.488748 2.488748 3.059760 0.000000 15 C 2.554754 3.934374 3.317082 2.740870 0.000000 16 H 3.538097 4.963762 4.122426 3.737486 1.090000 17 H 2.835819 4.122426 3.960606 2.514809 1.090000 18 H 1.888280 3.538097 2.835819 3.080996 1.090000 19 H 3.080996 3.737486 2.514809 3.059760 2.163046 20 H 3.737486 4.294772 3.737486 2.488748 2.163046 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 H 2.488748 3.059760 2.488748 0.000000 20 H 2.488748 2.488748 3.059760 1.779963 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.691245 -0.802981 0.371678 2 6 0 -0.004436 0.387553 -0.314074 3 6 0 -1.455033 0.495231 0.191666 4 6 0 -2.212610 -0.803455 -0.141640 5 1 0 -3.239331 -0.727241 0.216320 6 1 0 -2.214493 -0.956216 -1.220880 7 1 0 -1.720213 -1.646106 0.343730 8 1 0 -1.947430 1.337882 -0.293703 9 1 0 -1.453150 0.647992 1.270907 10 6 0 0.753141 1.686239 0.019232 11 1 0 1.779862 1.610026 -0.338727 12 1 0 0.260744 2.528890 -0.466138 13 1 0 0.755024 1.839001 1.098473 14 1 0 -0.006319 0.234792 -1.393315 15 6 0 2.141842 -0.910659 -0.134063 16 1 0 2.634239 -1.753310 0.351307 17 1 0 2.139959 -1.063420 -1.213303 18 1 0 2.678049 0.008541 0.101849 19 1 0 0.693128 -0.650220 1.450918 20 1 0 0.155038 -1.722181 0.135766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8008105 2.3640877 1.7411158 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.2495254231 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= 118 RedAO= T EigKep= 3.52D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -237.074390281 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17652 -10.17057 -10.17052 -10.16584 -10.16530 Alpha occ. eigenvalues -- -10.16412 -0.81238 -0.74199 -0.70697 -0.63443 Alpha occ. eigenvalues -- -0.60374 -0.54980 -0.46398 -0.44607 -0.43603 Alpha occ. eigenvalues -- -0.41543 -0.40656 -0.37517 -0.36093 -0.35554 Alpha occ. eigenvalues -- -0.35031 -0.33772 -0.32210 -0.29959 -0.29644 Alpha virt. eigenvalues -- 0.09239 0.11339 0.12033 0.12963 0.15859 Alpha virt. eigenvalues -- 0.16326 0.17051 0.17345 0.18119 0.18975 Alpha virt. eigenvalues -- 0.19688 0.19933 0.22913 0.23462 0.24899 Alpha virt. eigenvalues -- 0.26138 0.26629 0.27477 0.28260 0.50144 Alpha virt. eigenvalues -- 0.51518 0.52398 0.53789 0.54822 0.57971 Alpha virt. eigenvalues -- 0.59716 0.62170 0.65412 0.66459 0.68116 Alpha virt. eigenvalues -- 0.69417 0.74068 0.77068 0.81485 0.84977 Alpha virt. eigenvalues -- 0.86905 0.88578 0.89318 0.90152 0.90697 Alpha virt. eigenvalues -- 0.92315 0.93390 0.94048 0.94951 0.95418 Alpha virt. eigenvalues -- 0.97343 0.98131 0.98722 1.00385 1.05557 Alpha virt. eigenvalues -- 1.06777 1.11319 1.31191 1.39210 1.40841 Alpha virt. eigenvalues -- 1.41285 1.56288 1.58771 1.62645 1.69007 Alpha virt. eigenvalues -- 1.73196 1.77138 1.84879 1.87581 1.88961 Alpha virt. eigenvalues -- 1.93819 1.96761 1.99291 2.02265 2.03518 Alpha virt. eigenvalues -- 2.04515 2.14123 2.18178 2.21371 2.27413 Alpha virt. eigenvalues -- 2.29131 2.30767 2.32388 2.33516 2.36106 Alpha virt. eigenvalues -- 2.43633 2.47671 2.51780 2.64073 2.65701 Alpha virt. eigenvalues -- 2.77623 2.81892 4.14357 4.23198 4.28182 Alpha virt. eigenvalues -- 4.39573 4.43709 4.61352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017923 0.393751 -0.050088 -0.009677 0.000455 -0.001266 2 C 0.393751 4.878783 0.391313 -0.047018 0.004831 -0.004547 3 C -0.050088 0.391313 4.999432 0.370547 -0.030475 -0.036701 4 C -0.009677 -0.047018 0.370547 5.086630 0.369029 0.378737 5 H 0.000455 0.004831 -0.030475 0.369029 0.581224 -0.029674 6 H -0.001266 -0.004547 -0.036701 0.378737 -0.029674 0.577177 7 H 0.001679 -0.008648 -0.036633 0.380440 -0.027989 -0.032322 8 H 0.005683 -0.035469 0.370591 -0.037647 -0.002560 -0.004391 9 H -0.009090 -0.036148 0.373422 -0.039327 -0.002790 0.005459 10 C -0.053755 0.379451 -0.051039 0.005144 -0.000170 0.000083 11 H -0.006754 -0.032155 0.005286 -0.000213 0.000003 0.000002 12 H 0.005646 -0.031411 -0.004193 0.000020 -0.000001 -0.000007 13 H -0.005973 -0.034896 -0.006576 0.000053 0.000002 0.000011 14 H -0.047269 0.375704 -0.044294 -0.004989 -0.000033 0.005969 15 C 0.368327 -0.047665 0.005111 0.000467 -0.000006 -0.000060 16 H -0.030635 0.004821 -0.000175 0.000004 -0.000000 0.000000 17 H -0.036780 -0.004423 0.000133 -0.000041 -0.000000 0.000006 18 H -0.035869 -0.008480 0.000016 -0.000013 0.000000 0.000001 19 H 0.373084 -0.038267 -0.004339 -0.000757 -0.000056 0.000131 20 H 0.374761 -0.037361 -0.006784 -0.000496 -0.000089 0.000900 7 8 9 10 11 12 1 C 0.001679 0.005683 -0.009090 -0.053755 -0.006754 0.005646 2 C -0.008648 -0.035469 -0.036148 0.379451 -0.032155 -0.031411 3 C -0.036633 0.370591 0.373422 -0.051039 0.005286 -0.004193 4 C 0.380440 -0.037647 -0.039327 0.005144 -0.000213 0.000020 5 H -0.027989 -0.002560 -0.002790 -0.000170 0.000003 -0.000001 6 H -0.032322 -0.004391 0.005459 0.000083 0.000002 -0.000007 7 H 0.566951 0.005275 -0.004217 0.000079 0.000000 0.000004 8 H 0.005275 0.611589 -0.036083 -0.004223 -0.000063 0.004858 9 H -0.004217 -0.036083 0.609205 -0.005189 -0.000011 -0.000307 10 C 0.000079 -0.004223 -0.005189 5.124862 0.369066 0.368401 11 H 0.000000 -0.000063 -0.000011 0.369066 0.577006 -0.027218 12 H 0.000004 0.004858 -0.000307 0.368401 -0.027218 0.580037 13 H 0.000003 -0.000299 0.005520 0.374306 -0.031758 -0.029990 14 H -0.000082 -0.003891 0.006268 -0.045730 -0.002761 -0.003228 15 C -0.000207 -0.000187 0.000016 -0.009509 -0.000341 0.000391 16 H 0.000021 0.000003 0.000000 0.000441 -0.000112 -0.000004 17 H 0.000032 0.000003 0.000011 -0.001112 0.000891 -0.000054 18 H -0.000001 -0.000007 0.000001 0.000925 0.004583 -0.000162 19 H 0.000918 0.000012 0.006006 -0.008098 0.000083 -0.000031 20 H 0.004682 -0.000077 0.000023 0.005832 -0.000071 -0.000194 13 14 15 16 17 18 1 C -0.005973 -0.047269 0.368327 -0.030635 -0.036780 -0.035869 2 C -0.034896 0.375704 -0.047665 0.004821 -0.004423 -0.008480 3 C -0.006576 -0.044294 0.005111 -0.000175 0.000133 0.000016 4 C 0.000053 -0.004989 0.000467 0.000004 -0.000041 -0.000013 5 H 0.000002 -0.000033 -0.000006 -0.000000 -0.000000 0.000000 6 H 0.000011 0.005969 -0.000060 0.000000 0.000006 0.000001 7 H 0.000003 -0.000082 -0.000207 0.000021 0.000032 -0.000001 8 H -0.000299 -0.003891 -0.000187 0.000003 0.000003 -0.000007 9 H 0.005520 0.006268 0.000016 0.000000 0.000011 0.000001 10 C 0.374306 -0.045730 -0.009509 0.000441 -0.001112 0.000925 11 H -0.031758 -0.002761 -0.000341 -0.000112 0.000891 0.004583 12 H -0.029990 -0.003228 0.000391 -0.000004 -0.000054 -0.000162 13 H 0.579178 0.005853 -0.000741 -0.000053 0.000138 0.000774 14 H 0.005853 0.638788 -0.005304 -0.000031 0.005966 -0.000132 15 C -0.000741 -0.005304 5.085695 0.369650 0.378934 0.380397 16 H -0.000053 -0.000031 0.369650 0.580926 -0.029615 -0.028282 17 H 0.000138 0.005966 0.378934 -0.029615 0.576284 -0.032401 18 H 0.000774 -0.000132 0.380397 -0.028282 -0.032401 0.569254 19 H 0.006188 0.006389 -0.039767 -0.002714 0.005445 -0.004241 20 H 0.000013 -0.003727 -0.034645 -0.002556 -0.004519 0.004995 19 20 1 C 0.373084 0.374761 2 C -0.038267 -0.037361 3 C -0.004339 -0.006784 4 C -0.000757 -0.000496 5 H -0.000056 -0.000089 6 H 0.000131 0.000900 7 H 0.000918 0.004682 8 H 0.000012 -0.000077 9 H 0.006006 0.000023 10 C -0.008098 0.005832 11 H 0.000083 -0.000071 12 H -0.000031 -0.000194 13 H 0.006188 0.000013 14 H 0.006389 -0.003727 15 C -0.039767 -0.034645 16 H -0.002714 -0.002556 17 H 0.005445 -0.004519 18 H -0.004241 0.004995 19 H 0.609645 -0.037242 20 H -0.037242 0.599813 Mulliken charges: 1 1 C -0.254154 2 C -0.062167 3 C -0.244554 4 C -0.450895 5 H 0.138299 6 H 0.140492 7 H 0.150011 8 H 0.126881 9 H 0.127233 10 C -0.449764 11 H 0.144538 12 H 0.137445 13 H 0.138247 14 H 0.116536 15 C -0.450556 16 H 0.138310 17 H 0.141103 18 H 0.148642 19 H 0.127612 20 H 0.136742 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010200 2 C 0.054368 3 C 0.009559 4 C -0.022093 10 C -0.029534 15 C -0.022501 Electronic spatial extent (au): = 786.4267 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0325 Y= -0.0160 Z= -0.0170 Tot= 0.0401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6153 YY= -42.0896 ZZ= -40.7485 XY= -0.3216 XZ= 0.1567 YZ= -0.1653 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7975 YY= -0.2718 ZZ= 1.0694 XY= -0.3216 XZ= 0.1567 YZ= -0.1653 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2608 YYY= -1.6210 ZZZ= -0.1574 XYY= -0.2341 XXY= 2.0256 XXZ= 0.6981 XZZ= -0.1516 YZZ= 0.0978 YYZ= -0.3165 XYZ= 0.2153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -664.2751 YYYY= -335.3677 ZZZZ= -96.7966 XXXY= -0.2684 XXXZ= -0.3928 YYYX= -6.3491 YYYZ= -3.6140 ZZZX= 0.4685 ZZZY= 2.0311 XXYY= -168.5306 XXZZ= -125.8072 YYZZ= -71.8844 XXYZ= -2.4628 YYXZ= 1.3936 ZZXY= -0.5722 N-N= 2.602495254231D+02 E-N=-1.067591314214D+03 KE= 2.348256819400D+02 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 -0.023058496 -0.005918759 0.008077812 2 6 0.013686873 0.023642446 -0.003863672 3 6 -0.007232551 -0.020450669 -0.007667427 4 6 0.002923828 0.012661565 0.008265087 5 1 0.004378551 -0.004570304 -0.000791115 6 1 0.000599528 -0.005361655 -0.000447472 7 1 0.005568155 -0.004483515 0.000112466 8 1 0.002291970 0.003225079 0.005033621 9 1 0.001995191 0.005524442 0.001452636 10 6 0.000704621 -0.014291694 0.000813149 11 1 -0.002566474 0.005519982 0.005662330 12 1 -0.001750010 0.003782167 0.003912595 13 1 -0.000040490 0.005204068 -0.000015855 14 1 -0.002484928 -0.005359415 0.001733598 15 6 0.014439343 0.000683920 -0.005189076 16 1 -0.005073456 -0.000368115 -0.003853582 17 1 -0.004909475 -0.002135519 -0.000403204 18 1 -0.004920804 -0.000679372 -0.005336246 19 1 0.005325478 0.002598641 -0.002307821 20 1 0.000123148 0.000776705 -0.005187825 ------------------------------------------------------------------- Cartesian Forces: Max 0.023642446 RMS 0.007253935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029205543 RMS 0.006361895 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 0.00237 0.00237 Eigenvalues --- 0.03840 0.03840 0.03921 0.04607 0.04607 Eigenvalues --- 0.04896 0.04896 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.07655 0.07655 Eigenvalues --- 0.11701 0.11701 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16074 0.21948 0.21948 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 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 0.34813 0.34813 RFO step: Lambda=-2.20695055D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14102209 RMS(Int)= 0.00505558 Iteration 2 RMS(Cart)= 0.00762075 RMS(Int)= 0.00094014 Iteration 3 RMS(Cart)= 0.00002139 RMS(Int)= 0.00094000 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01420 0.00000 0.04622 0.04622 2.95639 R2 2.91018 0.00536 0.00000 0.01746 0.01746 2.92764 R3 2.05980 0.00540 0.00000 0.01459 0.01459 2.07439 R4 2.05980 0.00115 0.00000 0.00312 0.00312 2.06292 R5 2.91018 0.01191 0.00000 0.03876 0.03876 2.94894 R6 2.91018 0.00535 0.00000 0.01743 0.01743 2.92760 R7 2.05980 0.00613 0.00000 0.01655 0.01655 2.07635 R8 2.91018 0.00540 0.00000 0.01758 0.01758 2.92776 R9 2.05980 0.00503 0.00000 0.01360 0.01360 2.07340 R10 2.05980 0.00497 0.00000 0.01342 0.01342 2.07322 R11 2.05980 0.00386 0.00000 0.01044 0.01044 2.07024 R12 2.05980 0.00395 0.00000 0.01066 0.01066 2.07046 R13 2.05980 -0.00011 0.00000 -0.00030 -0.00030 2.05950 R14 2.05980 0.00053 0.00000 0.00144 0.00144 2.06124 R15 2.05980 0.00391 0.00000 0.01057 0.01057 2.07037 R16 2.05980 0.00424 0.00000 0.01144 0.01144 2.07124 R17 2.05980 0.00385 0.00000 0.01041 0.01041 2.07021 R18 2.05980 0.00392 0.00000 0.01060 0.01060 2.07040 R19 2.05980 -0.00001 0.00000 -0.00004 -0.00004 2.05976 A1 1.91063 0.02728 0.00000 0.12644 0.12557 2.03620 A2 1.91063 -0.00810 0.00000 -0.01865 -0.02087 1.88976 A3 1.91063 -0.00518 0.00000 -0.01138 -0.00986 1.90077 A4 1.91063 -0.00538 0.00000 -0.00399 -0.00617 1.90446 A5 1.91063 -0.01123 0.00000 -0.05979 -0.06047 1.85016 A6 1.91063 0.00262 0.00000 -0.03263 -0.03404 1.87659 A7 1.91063 0.00832 0.00000 0.06774 0.06794 1.97858 A8 1.91063 0.00589 0.00000 0.05518 0.05522 1.96586 A9 1.91063 -0.00462 0.00000 -0.02509 -0.02370 1.88693 A10 1.91063 -0.00882 0.00000 -0.03500 -0.03888 1.87175 A11 1.91063 -0.00113 0.00000 -0.03662 -0.03743 1.87320 A12 1.91063 0.00036 0.00000 -0.02621 -0.02730 1.88333 A13 1.91063 0.02921 0.00000 0.13592 0.13478 2.04541 A14 1.91063 -0.00817 0.00000 -0.03557 -0.03482 1.87581 A15 1.91063 -0.00811 0.00000 -0.01743 -0.02085 1.88978 A16 1.91063 -0.00963 0.00000 -0.04496 -0.04432 1.86631 A17 1.91063 -0.00591 0.00000 -0.00052 -0.00300 1.90764 A18 1.91063 0.00262 0.00000 -0.03744 -0.03899 1.87165 A19 1.91063 0.00479 0.00000 0.02373 0.02340 1.93404 A20 1.91063 0.00303 0.00000 0.01732 0.01691 1.92755 A21 1.91063 0.00807 0.00000 0.04625 0.04563 1.95626 A22 1.91063 -0.00458 0.00000 -0.02895 -0.02905 1.88159 A23 1.91063 -0.00668 0.00000 -0.03808 -0.03860 1.87203 A24 1.91063 -0.00464 0.00000 -0.02026 -0.02092 1.88971 A25 1.91063 0.01034 0.00000 0.06002 0.05933 1.96996 A26 1.91063 0.00326 0.00000 0.01450 0.01423 1.92486 A27 1.91063 0.00190 0.00000 0.01062 0.01021 1.92084 A28 1.91063 -0.00685 0.00000 -0.03795 -0.03849 1.87214 A29 1.91063 -0.00493 0.00000 -0.02024 -0.02101 1.88962 A30 1.91063 -0.00372 0.00000 -0.02696 -0.02692 1.88372 A31 1.91063 0.00479 0.00000 0.02364 0.02331 1.93394 A32 1.91063 0.00293 0.00000 0.01671 0.01630 1.92693 A33 1.91063 0.00830 0.00000 0.04762 0.04698 1.95761 A34 1.91063 -0.00456 0.00000 -0.02905 -0.02913 1.88150 A35 1.91063 -0.00677 0.00000 -0.03846 -0.03899 1.87164 A36 1.91063 -0.00469 0.00000 -0.02046 -0.02112 1.88951 D1 3.14159 -0.00126 0.00000 -0.05717 -0.05816 3.08344 D2 -1.04720 -0.00336 0.00000 -0.02477 -0.02316 -1.07036 D3 1.04720 -0.00214 0.00000 -0.03844 -0.03823 1.00897 D4 -1.04720 0.00389 0.00000 0.00395 0.00277 -1.04442 D5 1.04720 0.00179 0.00000 0.03635 0.03777 1.08496 D6 3.14159 0.00301 0.00000 0.02268 0.02271 -3.11889 D7 1.04720 -0.00103 0.00000 -0.05441 -0.05604 0.99116 D8 3.14159 -0.00313 0.00000 -0.02200 -0.02105 3.12054 D9 -1.04720 -0.00191 0.00000 -0.03568 -0.03611 -1.08331 D10 3.14159 0.00084 0.00000 0.03725 0.03848 -3.10311 D11 -1.04720 -0.00002 0.00000 0.02638 0.02734 -1.01986 D12 1.04720 0.00112 0.00000 0.04071 0.04186 1.08905 D13 1.04720 -0.00264 0.00000 -0.01490 -0.01487 1.03233 D14 3.14159 -0.00351 0.00000 -0.02577 -0.02601 3.11558 D15 -1.04720 -0.00237 0.00000 -0.01144 -0.01149 -1.05869 D16 -1.04720 0.00432 0.00000 0.06413 0.06323 -0.98397 D17 1.04720 0.00346 0.00000 0.05326 0.05208 1.09928 D18 3.14159 0.00460 0.00000 0.06759 0.06660 -3.07499 D19 -1.04720 0.00009 0.00000 -0.03374 -0.03417 -1.08137 D20 3.14159 -0.00100 0.00000 -0.04013 -0.03999 3.10160 D21 1.04720 0.00577 0.00000 0.03818 0.03783 1.08503 D22 3.14159 -0.00682 0.00000 -0.12137 -0.12080 3.02079 D23 1.04720 -0.00790 0.00000 -0.12776 -0.12662 0.92058 D24 -1.04720 -0.00114 0.00000 -0.04946 -0.04880 -1.09600 D25 1.04720 -0.00117 0.00000 -0.04541 -0.04621 1.00098 D26 -1.04720 -0.00225 0.00000 -0.05181 -0.05203 -1.09923 D27 3.14159 0.00451 0.00000 0.02650 0.02579 -3.11581 D28 1.04720 -0.00225 0.00000 -0.00303 -0.00262 1.04458 D29 3.14159 -0.00231 0.00000 -0.00388 -0.00337 3.13822 D30 -1.04720 -0.00371 0.00000 -0.02151 -0.02137 -1.06857 D31 -3.14159 0.00615 0.00000 0.09229 0.09167 -3.04993 D32 -1.04720 0.00608 0.00000 0.09144 0.09092 -0.95628 D33 1.04720 0.00468 0.00000 0.07381 0.07292 1.12012 D34 -1.04720 -0.00042 0.00000 0.00996 0.01034 -1.03685 D35 1.04720 -0.00048 0.00000 0.00911 0.00959 1.05679 D36 3.14159 -0.00188 0.00000 -0.00852 -0.00840 3.13319 D37 3.14159 0.00160 0.00000 0.04492 0.04593 -3.09566 D38 -1.04720 0.00078 0.00000 0.03460 0.03535 -1.01184 D39 1.04720 0.00190 0.00000 0.04871 0.04965 1.09684 D40 -1.04720 0.00358 0.00000 0.05706 0.05675 -0.99044 D41 1.04720 0.00276 0.00000 0.04674 0.04617 1.09337 D42 3.14159 0.00388 0.00000 0.06085 0.06047 -3.08113 D43 1.04720 -0.00273 0.00000 -0.01664 -0.01702 1.03018 D44 3.14159 -0.00355 0.00000 -0.02697 -0.02760 3.11399 D45 -1.04720 -0.00243 0.00000 -0.01286 -0.01330 -1.06050 Item Value Threshold Converged? Maximum Force 0.029206 0.000450 NO RMS Force 0.006362 0.000300 NO Maximum Displacement 0.477906 0.001800 NO RMS Displacement 0.140990 0.001200 NO Predicted change in Energy=-1.311043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122940 0.029198 -0.058435 2 6 0 -0.010702 0.026093 1.501987 3 6 0 1.461407 -0.032434 2.016442 4 6 0 2.294015 -1.283383 1.639309 5 1 0 3.291122 -1.237938 2.090847 6 1 0 1.803141 -2.193313 2.001934 7 1 0 2.430786 -1.375058 0.561980 8 1 0 1.429486 0.011699 3.112285 9 1 0 1.983059 0.868335 1.669853 10 6 0 -0.674648 1.266799 2.149991 11 1 0 -1.738675 1.345214 1.923145 12 1 0 -0.576925 1.223914 3.240374 13 1 0 -0.180996 2.181697 1.802710 14 1 0 -0.525134 -0.868313 1.879693 15 6 0 -1.553489 0.005454 -0.652663 16 1 0 -1.519729 -0.029753 -1.747086 17 1 0 -2.096621 -0.880509 -0.305623 18 1 0 -2.128575 0.888925 -0.375515 19 1 0 0.410356 0.909467 -0.440162 20 1 0 0.380839 -0.856095 -0.451065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564457 0.000000 3 C 2.611335 1.560511 0.000000 4 C 3.232162 2.654299 1.549303 0.000000 5 H 4.228577 3.584211 2.192403 1.095524 0.000000 6 H 3.590886 2.909593 2.187782 1.095640 1.770518 7 H 2.979658 2.967777 2.204041 1.089839 1.759663 8 H 3.530410 2.160418 1.097195 2.143433 2.463862 9 H 2.850677 2.170860 1.097100 2.174285 2.514885 10 C 2.590982 1.549221 2.503713 3.946795 4.690900 11 H 2.875614 2.214350 3.485275 4.822102 5.656823 12 H 3.537738 2.185720 2.689092 4.134276 4.726934 13 H 2.846135 2.183131 2.765057 4.261356 4.881856 14 H 2.173391 1.098756 2.159569 2.859662 3.839923 15 C 1.549240 2.650121 4.026805 4.660207 5.704658 16 H 2.192268 3.582842 4.801179 5.252038 6.271660 17 H 2.187256 2.905244 4.332527 4.819000 5.907504 18 H 2.205050 2.958865 4.411160 5.323320 6.322942 19 H 1.097721 2.174760 2.833159 3.561033 4.395015 20 H 1.091648 2.178526 2.816849 2.865742 3.882894 6 7 8 9 10 6 H 0.000000 7 H 1.771143 0.000000 8 H 2.496913 3.070791 0.000000 9 H 3.084856 2.541782 1.766601 0.000000 10 C 4.258373 4.375490 2.632236 2.729967 0.000000 11 H 5.007179 5.161110 3.637246 3.760701 1.090761 12 H 4.344639 4.793201 2.347670 3.024316 1.095593 13 H 4.808034 4.583811 3.002920 2.534897 1.096054 14 H 2.681684 3.275763 2.472699 3.057942 2.157341 15 C 4.811281 4.388123 4.803438 4.318081 3.196596 16 H 5.456886 4.769507 5.684458 4.975093 4.193139 17 H 4.717671 4.636241 4.991148 4.858473 3.558509 18 H 5.532707 5.176127 5.059058 4.592330 2.938516 19 H 4.186994 3.210215 3.803221 2.631967 2.830868 20 H 3.135011 2.344752 3.814471 3.168448 3.519408 11 12 13 14 15 11 H 0.000000 12 H 1.760531 0.000000 13 H 1.772166 1.772282 0.000000 14 H 2.524732 2.496307 3.070328 0.000000 15 C 2.909302 4.194528 3.556492 2.869462 0.000000 16 H 3.925438 5.228318 4.391329 3.853042 1.095509 17 H 3.170075 4.394561 4.182320 2.691715 1.095609 18 H 2.375723 3.948986 3.195151 3.277938 1.089980 19 H 3.223884 3.823603 2.645513 3.068773 2.172346 20 H 3.869751 4.344016 3.824048 2.500674 2.127096 16 17 18 19 20 16 H 0.000000 17 H 1.770425 0.000000 18 H 1.759508 1.771102 0.000000 19 H 2.513048 3.083350 2.539837 0.000000 20 H 2.444314 2.481846 3.057444 1.765842 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.865010 -0.756655 0.350707 2 6 0 -0.001208 0.380823 -0.284380 3 6 0 -1.485988 0.369335 0.195714 4 6 0 -2.327601 -0.888481 -0.135837 5 1 0 -3.361096 -0.766659 0.206540 6 1 0 -2.350982 -1.058920 -1.217886 7 1 0 -1.931883 -1.784122 0.342686 8 1 0 -1.990330 1.223828 -0.272600 9 1 0 -1.498433 0.538582 1.279609 10 6 0 0.564367 1.793614 0.005848 11 1 0 1.575608 1.932633 -0.378635 12 1 0 -0.067959 2.558602 -0.458134 13 1 0 0.579215 1.977913 1.086194 14 1 0 -0.008389 0.237005 -1.373659 15 6 0 2.332549 -0.865768 -0.133614 16 1 0 2.837111 -1.714139 0.341595 17 1 0 2.366530 -1.020285 -1.217740 18 1 0 2.910914 0.027466 0.102361 19 1 0 0.854765 -0.629185 1.440954 20 1 0 0.402146 -1.719927 0.128089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6069052 2.1367364 1.5871549 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.6849987065 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= 118 RedAO= T EigKep= 4.11D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514812/Gau-8492.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999588 -0.000218 -0.002864 -0.028569 Ang= -3.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -237.081096923 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0108 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 -0.005253282 0.000543665 0.006795355 2 6 0.001983867 0.004143622 -0.002013778 3 6 -0.001015858 -0.008777542 -0.006020403 4 6 -0.007123203 0.006626660 0.002054657 5 1 -0.000229680 0.000557171 0.000843160 6 1 0.000149978 -0.001319904 -0.000520094 7 1 -0.000056496 -0.000907830 -0.003758236 8 1 -0.000112100 0.002997159 0.000384105 9 1 0.001240442 0.001360169 0.000716063 10 6 0.002952569 -0.006062494 -0.003393949 11 1 -0.002637465 -0.000013729 -0.001919595 12 1 0.000270597 0.000607946 0.000378224 13 1 -0.000438277 0.001588616 0.000134724 14 1 -0.001346231 -0.001655895 -0.000515535 15 6 0.007179942 -0.000326922 0.006610388 16 1 0.001171619 -0.000553963 -0.000036774 17 1 -0.001471203 -0.000155636 0.000081572 18 1 -0.002400097 0.002535729 0.001508895 19 1 0.001534406 0.000138251 -0.001086693 20 1 0.005600472 -0.001325075 -0.000242086 ------------------------------------------------------------------- Cartesian Forces: Max 0.008777542 RMS 0.003081496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014047856 RMS 0.002904927 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= -6.71D-03 DEPred=-1.31D-02 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 5.0454D-01 1.3088D+00 Trust test= 5.12D-01 RLast= 4.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00251 Eigenvalues --- 0.03075 0.03143 0.03483 0.04402 0.04691 Eigenvalues --- 0.04734 0.05223 0.05293 0.05327 0.05345 Eigenvalues --- 0.05499 0.05501 0.05589 0.08925 0.08983 Eigenvalues --- 0.12649 0.12717 0.15334 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16094 0.16299 0.17917 0.21999 0.23377 Eigenvalues --- 0.28493 0.28519 0.28519 0.28519 0.33460 Eigenvalues --- 0.34399 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37282 RFO step: Lambda=-1.21488655D-03 EMin= 2.36802517D-03 Quartic linear search produced a step of -0.26404. Iteration 1 RMS(Cart)= 0.05115446 RMS(Int)= 0.00075573 Iteration 2 RMS(Cart)= 0.00107584 RMS(Int)= 0.00020794 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00020794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95639 -0.01405 -0.01220 -0.02140 -0.03360 2.92279 R2 2.92764 -0.00729 -0.00461 -0.01319 -0.01780 2.90984 R3 2.07439 0.00123 -0.00385 0.00729 0.00344 2.07783 R4 2.06292 0.00375 -0.00082 0.00890 0.00808 2.07100 R5 2.94894 -0.00884 -0.01023 -0.01038 -0.02061 2.92833 R6 2.92760 -0.00518 -0.00460 -0.00776 -0.01237 2.91524 R7 2.07635 0.00180 -0.00437 0.00912 0.00475 2.08110 R8 2.92776 -0.00757 -0.00464 -0.01386 -0.01851 2.90925 R9 2.07340 0.00051 -0.00359 0.00544 0.00185 2.07525 R10 2.07322 0.00148 -0.00354 0.00744 0.00389 2.07711 R11 2.07024 0.00016 -0.00276 0.00370 0.00094 2.07118 R12 2.07046 0.00086 -0.00281 0.00523 0.00242 2.07288 R13 2.05950 0.00378 0.00008 0.00788 0.00796 2.06746 R14 2.06124 0.00297 -0.00038 0.00673 0.00635 2.06759 R15 2.07037 0.00038 -0.00279 0.00419 0.00140 2.07177 R16 2.07124 0.00109 -0.00302 0.00597 0.00295 2.07419 R17 2.07021 0.00009 -0.00275 0.00354 0.00079 2.07100 R18 2.07040 0.00088 -0.00280 0.00527 0.00247 2.07287 R19 2.05976 0.00370 0.00001 0.00780 0.00781 2.06758 A1 2.03620 -0.00893 -0.03316 0.00954 -0.02336 2.01285 A2 1.88976 0.00311 0.00551 -0.00361 0.00244 1.89220 A3 1.90077 0.00063 0.00260 -0.00494 -0.00252 1.89825 A4 1.90446 0.00236 0.00163 0.00184 0.00391 1.90838 A5 1.85016 0.00555 0.01597 0.01410 0.03026 1.88042 A6 1.87659 -0.00245 0.00899 -0.01935 -0.01011 1.86648 A7 1.97858 -0.00491 -0.01794 -0.00609 -0.02400 1.95458 A8 1.96586 -0.00211 -0.01458 0.00351 -0.01087 1.95498 A9 1.88693 0.00168 0.00626 -0.01311 -0.00721 1.87972 A10 1.87175 0.00658 0.01027 0.01896 0.03008 1.90183 A11 1.87320 -0.00001 0.00988 -0.00209 0.00763 1.88083 A12 1.88333 -0.00107 0.00721 -0.00128 0.00592 1.88925 A13 2.04541 -0.00754 -0.03559 0.01669 -0.01860 2.02682 A14 1.87581 0.00134 0.00919 -0.00547 0.00365 1.87946 A15 1.88978 0.00292 0.00550 -0.00174 0.00458 1.89437 A16 1.86631 0.00391 0.01170 0.00822 0.01980 1.88612 A17 1.90764 0.00170 0.00079 -0.00196 -0.00058 1.90705 A18 1.87165 -0.00208 0.01029 -0.01901 -0.00832 1.86333 A19 1.93404 -0.00149 -0.00618 0.00062 -0.00547 1.92856 A20 1.92755 0.00154 -0.00447 0.01176 0.00740 1.93494 A21 1.95626 0.00028 -0.01205 0.01525 0.00336 1.95962 A22 1.88159 -0.00008 0.00767 -0.00950 -0.00180 1.87979 A23 1.87203 0.00075 0.01019 -0.00783 0.00250 1.87453 A24 1.88971 -0.00104 0.00552 -0.01203 -0.00635 1.88336 A25 1.96996 -0.00179 -0.01566 0.00871 -0.00677 1.96319 A26 1.92486 0.00077 -0.00376 0.00975 0.00605 1.93091 A27 1.92084 0.00176 -0.00270 0.01038 0.00777 1.92861 A28 1.87214 0.00068 0.01016 -0.00762 0.00268 1.87483 A29 1.88962 -0.00051 0.00555 -0.01265 -0.00689 1.88273 A30 1.88372 -0.00095 0.00711 -0.01021 -0.00315 1.88057 A31 1.93394 -0.00190 -0.00615 -0.00148 -0.00754 1.92640 A32 1.92693 0.00167 -0.00430 0.01216 0.00796 1.93489 A33 1.95761 0.00035 -0.01240 0.01617 0.00392 1.96153 A34 1.88150 0.00003 0.00769 -0.00936 -0.00163 1.87987 A35 1.87164 0.00093 0.01030 -0.00716 0.00328 1.87491 A36 1.88951 -0.00110 0.00558 -0.01207 -0.00634 1.88317 D1 3.08344 -0.00102 0.01536 -0.01029 0.00532 3.08876 D2 -1.07036 0.00236 0.00612 0.01298 0.01875 -1.05162 D3 1.00897 0.00086 0.01009 0.00487 0.01488 1.02385 D4 -1.04442 -0.00182 -0.00073 -0.00384 -0.00426 -1.04869 D5 1.08496 0.00157 -0.00997 0.01943 0.00916 1.09412 D6 -3.11889 0.00007 -0.00600 0.01132 0.00529 -3.11360 D7 0.99116 -0.00268 0.01480 -0.03147 -0.01629 0.97487 D8 3.12054 0.00070 0.00556 -0.00820 -0.00287 3.11768 D9 -1.08331 -0.00080 0.00953 -0.01631 -0.00673 -1.09004 D10 -3.10311 0.00019 -0.01016 -0.01147 -0.02188 -3.12499 D11 -1.01986 0.00008 -0.00722 -0.01624 -0.02365 -1.04351 D12 1.08905 0.00007 -0.01105 -0.01220 -0.02348 1.06558 D13 1.03233 0.00068 0.00393 -0.01521 -0.01125 1.02108 D14 3.11558 0.00057 0.00687 -0.01998 -0.01302 3.10256 D15 -1.05869 0.00056 0.00303 -0.01594 -0.01285 -1.07154 D16 -0.98397 -0.00050 -0.01670 -0.00093 -0.01749 -1.00146 D17 1.09928 -0.00061 -0.01375 -0.00570 -0.01926 1.08002 D18 -3.07499 -0.00062 -0.01759 -0.00167 -0.01909 -3.09408 D19 -1.08137 0.00057 0.00902 0.04922 0.05830 -1.02307 D20 3.10160 -0.00057 0.01056 0.03164 0.04209 -3.13949 D21 1.08503 -0.00031 -0.00999 0.05757 0.04761 1.13263 D22 3.02079 0.00172 0.03190 0.03475 0.06664 3.08744 D23 0.92058 0.00058 0.03343 0.01716 0.05044 0.97102 D24 -1.09600 0.00085 0.01288 0.04309 0.05595 -1.04004 D25 1.00098 -0.00029 0.01220 0.02786 0.04019 1.04118 D26 -1.09923 -0.00143 0.01374 0.01028 0.02399 -1.07524 D27 -3.11581 -0.00117 -0.00681 0.03621 0.02950 -3.08630 D28 1.04458 0.00068 0.00069 -0.03905 -0.03844 1.00614 D29 3.13822 0.00089 0.00089 -0.03611 -0.03534 3.10288 D30 -1.06857 0.00130 0.00564 -0.03616 -0.03052 -1.09908 D31 -3.04993 -0.00220 -0.02420 -0.03057 -0.05468 -3.10461 D32 -0.95628 -0.00199 -0.02401 -0.02763 -0.05159 -1.00787 D33 1.12012 -0.00159 -0.01925 -0.02768 -0.04676 1.07335 D34 -1.03685 0.00057 -0.00273 -0.02406 -0.02684 -1.06370 D35 1.05679 0.00078 -0.00253 -0.02113 -0.02375 1.03305 D36 3.13319 0.00119 0.00222 -0.02118 -0.01892 3.11427 D37 -3.09566 0.00005 -0.01213 -0.01000 -0.02235 -3.11800 D38 -1.01184 -0.00000 -0.00933 -0.01386 -0.02335 -1.03520 D39 1.09684 -0.00007 -0.01311 -0.01070 -0.02400 1.07284 D40 -0.99044 -0.00012 -0.01499 0.00025 -0.01469 -1.00513 D41 1.09337 -0.00018 -0.01219 -0.00361 -0.01570 1.07767 D42 -3.08113 -0.00024 -0.01597 -0.00045 -0.01635 -3.09747 D43 1.03018 0.00039 0.00449 -0.01868 -0.01410 1.01608 D44 3.11399 0.00033 0.00729 -0.02254 -0.01511 3.09889 D45 -1.06050 0.00027 0.00351 -0.01938 -0.01575 -1.07626 Item Value Threshold Converged? Maximum Force 0.014048 0.000450 NO RMS Force 0.002905 0.000300 NO Maximum Displacement 0.176928 0.001800 NO RMS Displacement 0.051144 0.001200 NO Predicted change in Energy=-1.042247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093453 0.007152 -0.021328 2 6 0 -0.011812 0.028992 1.523036 3 6 0 1.451793 -0.037762 2.027693 4 6 0 2.265085 -1.268718 1.587928 5 1 0 3.274253 -1.234242 2.014140 6 1 0 1.788971 -2.194946 1.932389 7 1 0 2.370956 -1.329064 0.500683 8 1 0 1.427294 -0.020194 3.125455 9 1 0 1.973801 0.875052 1.707644 10 6 0 -0.691656 1.278334 2.120374 11 1 0 -1.743096 1.361878 1.829518 12 1 0 -0.655278 1.251428 3.215774 13 1 0 -0.177498 2.190360 1.790820 14 1 0 -0.537770 -0.862625 1.898776 15 6 0 -1.518087 -0.003046 -0.605586 16 1 0 -1.481263 -0.035455 -1.700415 17 1 0 -2.073984 -0.884888 -0.264188 18 1 0 -2.090672 0.885482 -0.323184 19 1 0 0.453503 0.878036 -0.410422 20 1 0 0.424692 -0.885774 -0.389105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546675 0.000000 3 C 2.566767 1.549604 0.000000 4 C 3.127340 2.621550 1.539509 0.000000 5 H 4.126213 3.554598 2.180162 1.096022 0.000000 6 H 3.494247 2.890725 2.185454 1.096920 1.770790 7 H 2.851540 2.926962 2.200927 1.094053 1.765075 8 H 3.495092 2.154343 1.098176 2.150510 2.473901 9 H 2.831278 2.166230 1.099160 2.166779 2.496845 10 C 2.561374 1.542678 2.516957 3.938692 4.696036 11 H 2.825285 2.206323 3.493649 4.800408 5.652231 12 H 3.513218 2.184893 2.741039 4.186829 4.802467 13 H 2.838546 2.184186 2.770420 4.239410 4.867479 14 H 2.154235 1.101269 2.157632 2.849128 3.831830 15 C 1.539819 2.607858 3.969326 4.552562 5.598690 16 H 2.178798 3.543173 4.743586 5.135101 6.152230 17 H 2.185685 2.877829 4.289690 4.733411 5.823784 18 H 2.202603 2.909254 4.350639 5.221642 6.224044 19 H 1.099543 2.162326 2.789206 3.447286 4.277481 20 H 1.095925 2.164167 2.759524 2.728068 3.743930 6 7 8 9 10 6 H 0.000000 7 H 1.771508 0.000000 8 H 2.506743 3.081082 0.000000 9 H 3.083757 2.544133 1.763610 0.000000 10 C 4.272297 4.336071 2.680730 2.727204 0.000000 11 H 5.013688 5.092386 3.693366 3.750623 1.094122 12 H 4.415758 4.815470 2.441780 3.054205 1.096334 13 H 4.808112 4.532705 3.040256 2.522903 1.097613 14 H 2.681404 3.260815 2.464936 3.060072 2.157891 15 C 4.709817 4.255210 4.753550 4.279646 3.123424 16 H 5.343696 4.621455 5.634621 4.937748 4.116788 17 H 4.632884 4.532086 4.949376 4.834260 3.503783 18 H 5.443185 5.048672 5.008936 4.543601 2.842983 19 H 4.088453 3.062356 3.775912 2.607204 2.806520 20 H 2.994081 2.185446 3.755872 3.145887 3.496724 11 12 13 14 15 11 H 0.000000 12 H 1.765574 0.000000 13 H 1.771716 1.772106 0.000000 14 H 2.531012 2.493494 3.076063 0.000000 15 C 2.800603 4.113507 3.514395 2.823425 0.000000 16 H 3.805460 5.148517 4.340827 3.811635 1.095927 17 H 3.088859 4.322813 4.156545 2.653086 1.096914 18 H 2.232015 3.836469 3.135595 3.225599 1.094114 19 H 3.174348 3.810264 2.639285 3.056945 2.168309 20 H 3.830605 4.327716 3.818024 2.482190 2.144869 16 17 18 19 20 16 H 0.000000 17 H 1.770763 0.000000 18 H 1.765295 1.771432 0.000000 19 H 2.498373 3.085041 2.545681 0.000000 20 H 2.464800 2.501796 3.077133 1.764173 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.798060 -0.770736 0.341863 2 6 0 0.004149 0.395514 -0.291989 3 6 0 -1.473534 0.412514 0.174314 4 6 0 -2.293216 -0.856046 -0.123958 5 1 0 -3.326258 -0.735640 0.221861 6 1 0 -2.323583 -1.057095 -1.201869 7 1 0 -1.883199 -1.740906 0.371885 8 1 0 -1.968515 1.261069 -0.316540 9 1 0 -1.496796 0.613667 1.254661 10 6 0 0.643184 1.765215 0.016895 11 1 0 1.680889 1.829174 -0.323956 12 1 0 0.085936 2.571207 -0.474838 13 1 0 0.630742 1.960419 1.096939 14 1 0 0.010339 0.250460 -1.383646 15 6 0 2.259095 -0.903915 -0.125774 16 1 0 2.738190 -1.762080 0.359075 17 1 0 2.309292 -1.062374 -1.210020 18 1 0 2.855310 -0.018013 0.112532 19 1 0 0.774801 -0.653177 1.434856 20 1 0 0.286422 -1.711990 0.110957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6347851 2.2154337 1.6313111 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.6693802608 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= 118 RedAO= T EigKep= 3.88D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514812/Gau-8492.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999919 0.001197 0.001972 0.012544 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -237.082482216 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0106 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 -0.003494787 0.000576508 0.002182405 2 6 0.001286025 0.002349503 -0.001480129 3 6 -0.001372216 -0.003875952 -0.001979980 4 6 -0.002579888 0.002416624 0.001637569 5 1 -0.000128123 -0.000250368 0.000243606 6 1 0.000130796 -0.000500644 -0.000478461 7 1 0.000334837 -0.000085673 -0.000439243 8 1 0.000877831 0.001750834 0.000314672 9 1 0.000336296 0.000462509 0.000459390 10 6 0.001177394 -0.003362507 -0.000247138 11 1 -0.000323562 -0.000274096 -0.000119975 12 1 0.000256897 0.000525341 0.000168423 13 1 -0.000257107 0.000379881 -0.000055470 14 1 -0.000446781 -0.000258649 0.000200638 15 6 0.003510703 -0.000602321 0.001314430 16 1 -0.000350574 -0.000351219 -0.000084368 17 1 -0.000551477 0.000164530 0.000102998 18 1 -0.000233605 0.000456252 0.000065167 19 1 0.000680480 -0.000144036 -0.000899876 20 1 0.001146862 0.000623483 -0.000904654 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875952 RMS 0.001297628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002724015 RMS 0.000699685 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.39D-03 DEPred=-1.04D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 8.4853D-01 6.5941D-01 Trust test= 1.33D+00 RLast= 2.20D-01 DXMaxT set to 6.59D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00238 0.00253 Eigenvalues --- 0.03148 0.03225 0.03541 0.04571 0.04696 Eigenvalues --- 0.04735 0.05108 0.05290 0.05296 0.05307 Eigenvalues --- 0.05493 0.05512 0.05515 0.08795 0.08881 Eigenvalues --- 0.12487 0.12628 0.15133 0.15971 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16088 0.16504 0.17995 0.21934 0.22453 Eigenvalues --- 0.26549 0.28509 0.28519 0.28519 0.30409 Eigenvalues --- 0.34157 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35393 RFO step: Lambda=-9.10258295D-04 EMin= 2.36429824D-03 Quartic linear search produced a step of 0.04639. Iteration 1 RMS(Cart)= 0.05995601 RMS(Int)= 0.00143293 Iteration 2 RMS(Cart)= 0.00199953 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92279 -0.00182 -0.00156 -0.00924 -0.01080 2.91200 R2 2.90984 -0.00272 -0.00083 -0.01124 -0.01207 2.89777 R3 2.07783 0.00054 0.00016 0.00093 0.00109 2.07893 R4 2.07100 0.00034 0.00037 0.00086 0.00124 2.07224 R5 2.92833 -0.00234 -0.00096 -0.01088 -0.01184 2.91649 R6 2.91524 -0.00269 -0.00057 -0.01112 -0.01169 2.90355 R7 2.08110 0.00049 0.00022 0.00067 0.00089 2.08198 R8 2.90925 -0.00272 -0.00086 -0.01123 -0.01209 2.89716 R9 2.07525 0.00032 0.00009 0.00030 0.00039 2.07564 R10 2.07711 0.00041 0.00018 0.00058 0.00076 2.07787 R11 2.07118 -0.00003 0.00004 -0.00064 -0.00060 2.07058 R12 2.07288 0.00022 0.00011 0.00012 0.00023 2.07311 R13 2.06746 0.00047 0.00037 0.00147 0.00184 2.06930 R14 2.06759 0.00032 0.00029 0.00091 0.00120 2.06879 R15 2.07177 0.00016 0.00007 -0.00004 0.00003 2.07180 R16 2.07419 0.00021 0.00014 0.00006 0.00020 2.07439 R17 2.07100 0.00008 0.00004 -0.00028 -0.00025 2.07075 R18 2.07287 0.00018 0.00011 0.00001 0.00012 2.07299 R19 2.06758 0.00051 0.00036 0.00157 0.00193 2.06951 A1 2.01285 -0.00154 -0.00108 -0.01187 -0.01293 1.99992 A2 1.89220 0.00094 0.00011 0.00923 0.00935 1.90155 A3 1.89825 0.00054 -0.00012 0.00400 0.00391 1.90216 A4 1.90838 0.00035 0.00018 0.00244 0.00265 1.91102 A5 1.88042 0.00062 0.00140 0.00635 0.00777 1.88819 A6 1.86648 -0.00089 -0.00047 -0.01044 -0.01093 1.85555 A7 1.95458 0.00014 -0.00111 0.00157 0.00044 1.95502 A8 1.95498 -0.00009 -0.00050 -0.00016 -0.00068 1.95431 A9 1.87972 0.00022 -0.00033 0.00253 0.00219 1.88191 A10 1.90183 0.00039 0.00140 0.00700 0.00839 1.91022 A11 1.88083 -0.00031 0.00035 -0.00383 -0.00348 1.87736 A12 1.88925 -0.00040 0.00027 -0.00777 -0.00750 1.88175 A13 2.02682 -0.00140 -0.00086 -0.01155 -0.01239 2.01443 A14 1.87946 0.00054 0.00017 0.00533 0.00552 1.88498 A15 1.89437 0.00060 0.00021 0.00589 0.00611 1.90048 A16 1.88612 0.00054 0.00092 0.00573 0.00667 1.89279 A17 1.90705 0.00061 -0.00003 0.00498 0.00497 1.91202 A18 1.86333 -0.00089 -0.00039 -0.01074 -0.01114 1.85219 A19 1.92856 -0.00005 -0.00025 -0.00169 -0.00194 1.92662 A20 1.93494 0.00075 0.00034 0.00444 0.00479 1.93973 A21 1.95962 0.00013 0.00016 -0.00171 -0.00155 1.95807 A22 1.87979 -0.00033 -0.00008 -0.00035 -0.00043 1.87936 A23 1.87453 -0.00009 0.00012 0.00100 0.00111 1.87564 A24 1.88336 -0.00046 -0.00029 -0.00176 -0.00205 1.88131 A25 1.96319 -0.00055 -0.00031 -0.00723 -0.00754 1.95565 A26 1.93091 0.00051 0.00028 0.00329 0.00357 1.93448 A27 1.92861 0.00046 0.00036 0.00229 0.00264 1.93125 A28 1.87483 0.00006 0.00012 0.00298 0.00311 1.87794 A29 1.88273 -0.00006 -0.00032 -0.00029 -0.00062 1.88211 A30 1.88057 -0.00044 -0.00015 -0.00088 -0.00104 1.87952 A31 1.92640 0.00046 -0.00035 0.00266 0.00231 1.92871 A32 1.93489 0.00053 0.00037 0.00248 0.00285 1.93774 A33 1.96153 -0.00022 0.00018 -0.00457 -0.00439 1.95715 A34 1.87987 -0.00041 -0.00008 -0.00020 -0.00028 1.87959 A35 1.87491 -0.00010 0.00015 0.00178 0.00194 1.87685 A36 1.88317 -0.00029 -0.00029 -0.00211 -0.00241 1.88077 D1 3.08876 -0.00032 0.00025 -0.03386 -0.03360 3.05516 D2 -1.05162 0.00023 0.00087 -0.02366 -0.02278 -1.07439 D3 1.02385 -0.00017 0.00069 -0.03168 -0.03098 0.99287 D4 -1.04869 -0.00022 -0.00020 -0.03181 -0.03201 -1.08070 D5 1.09412 0.00033 0.00042 -0.02161 -0.02119 1.07293 D6 -3.11360 -0.00006 0.00025 -0.02963 -0.02940 3.14019 D7 0.97487 -0.00048 -0.00076 -0.03704 -0.03779 0.93707 D8 3.11768 0.00007 -0.00013 -0.02684 -0.02697 3.09070 D9 -1.09004 -0.00032 -0.00031 -0.03486 -0.03518 -1.12522 D10 -3.12499 0.00023 -0.00101 0.05149 0.05048 -3.07451 D11 -1.04351 0.00035 -0.00110 0.05454 0.05346 -0.99005 D12 1.06558 0.00020 -0.00109 0.05043 0.04936 1.11493 D13 1.02108 -0.00017 -0.00052 0.04591 0.04539 1.06646 D14 3.10256 -0.00006 -0.00060 0.04896 0.04836 -3.13226 D15 -1.07154 -0.00021 -0.00060 0.04486 0.04426 -1.02728 D16 -1.00146 0.00037 -0.00081 0.05351 0.05268 -0.94878 D17 1.08002 0.00048 -0.00089 0.05656 0.05566 1.13568 D18 -3.09408 0.00033 -0.00089 0.05246 0.05156 -3.04252 D19 -1.02307 -0.00033 0.00270 -0.10217 -0.09946 -1.12253 D20 -3.13949 -0.00051 0.00195 -0.10597 -0.10401 3.03969 D21 1.13263 -0.00006 0.00221 -0.09917 -0.09696 1.03567 D22 3.08744 -0.00060 0.00309 -0.10813 -0.10504 2.98240 D23 0.97102 -0.00078 0.00234 -0.11193 -0.10959 0.86143 D24 -1.04004 -0.00032 0.00260 -0.10513 -0.10254 -1.14258 D25 1.04118 -0.00017 0.00186 -0.10057 -0.09871 0.94247 D26 -1.07524 -0.00035 0.00111 -0.10437 -0.10326 -1.17850 D27 -3.08630 0.00011 0.00137 -0.09757 -0.09621 3.10067 D28 1.00614 -0.00003 -0.00178 0.05144 0.04966 1.05580 D29 3.10288 0.00003 -0.00164 0.05266 0.05101 -3.12929 D30 -1.09908 0.00010 -0.00142 0.05513 0.05372 -1.04537 D31 -3.10461 0.00038 -0.00254 0.05843 0.05590 -3.04871 D32 -1.00787 0.00044 -0.00239 0.05964 0.05725 -0.95062 D33 1.07335 0.00051 -0.00217 0.06211 0.05995 1.13330 D34 -1.06370 0.00000 -0.00125 0.05339 0.05214 -1.01156 D35 1.03305 0.00006 -0.00110 0.05460 0.05349 1.08654 D36 3.11427 0.00013 -0.00088 0.05707 0.05619 -3.11273 D37 -3.11800 0.00020 -0.00104 0.06086 0.05983 -3.05817 D38 -1.03520 0.00023 -0.00108 0.06219 0.06111 -0.97409 D39 1.07284 0.00026 -0.00111 0.06189 0.06078 1.13363 D40 -1.00513 0.00037 -0.00068 0.06440 0.06371 -0.94142 D41 1.07767 0.00041 -0.00073 0.06573 0.06500 1.14267 D42 -3.09747 0.00044 -0.00076 0.06544 0.06467 -3.03280 D43 1.01608 -0.00006 -0.00065 0.05745 0.05680 1.07289 D44 3.09889 -0.00003 -0.00070 0.05878 0.05808 -3.12621 D45 -1.07626 -0.00000 -0.00073 0.05849 0.05776 -1.01850 Item Value Threshold Converged? Maximum Force 0.002724 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.177349 0.001800 NO RMS Displacement 0.059909 0.001200 NO Predicted change in Energy=-5.319444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081912 0.058147 -0.039469 2 6 0 0.007009 0.038914 1.498805 3 6 0 1.467775 -0.022013 1.993119 4 6 0 2.235257 -1.296412 1.622566 5 1 0 3.229284 -1.290990 2.083493 6 1 0 1.709116 -2.191905 1.975789 7 1 0 2.375028 -1.395262 0.541004 8 1 0 1.460118 0.073369 3.087323 9 1 0 2.008892 0.856816 1.613795 10 6 0 -0.696736 1.249883 2.130549 11 1 0 -1.762516 1.281480 1.882342 12 1 0 -0.611500 1.224186 3.223278 13 1 0 -0.242523 2.186655 1.782505 14 1 0 -0.502661 -0.870682 1.854751 15 6 0 -1.509189 -0.002022 -0.596853 16 1 0 -1.492050 -0.053358 -1.691312 17 1 0 -2.037961 -0.890248 -0.229683 18 1 0 -2.098912 0.877304 -0.316965 19 1 0 0.421131 0.961517 -0.415148 20 1 0 0.478127 -0.795380 -0.439890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540962 0.000000 3 C 2.557219 1.543339 0.000000 4 C 3.156970 2.600673 1.533112 0.000000 5 H 4.158263 3.534623 2.172875 1.095706 0.000000 6 H 3.511663 2.846268 2.183342 1.097041 1.770355 7 H 2.913057 2.929464 2.194894 1.095027 1.766323 8 H 3.486390 2.153161 1.098380 2.150036 2.449306 9 H 2.782555 2.165576 1.099561 2.165112 2.514567 10 C 2.550926 1.536490 2.514301 3.916407 4.676738 11 H 2.830960 2.195971 3.485132 4.763948 5.619264 12 H 3.505087 2.182024 2.718398 4.125496 4.730417 13 H 2.806409 2.180720 2.801372 4.277467 4.923215 14 H 2.151237 1.101738 2.149884 2.780530 3.762498 15 C 1.533433 2.586951 3.945969 4.541161 5.594535 16 H 2.174743 3.525980 4.726159 5.140018 6.170241 17 H 2.182146 2.834240 4.240857 4.675060 5.766736 18 H 2.194610 2.904276 4.343560 5.222245 6.233247 19 H 1.100120 2.164696 2.804023 3.541408 4.382090 20 H 1.096580 2.162530 2.738071 2.755406 3.765893 6 7 8 9 10 6 H 0.000000 7 H 1.771069 0.000000 8 H 2.535543 3.078584 0.000000 9 H 3.084738 2.521268 1.756766 0.000000 10 C 4.202140 4.354214 2.636592 2.782437 0.000000 11 H 4.911758 5.107192 3.646489 3.804730 1.094757 12 H 4.314067 4.793272 2.373702 3.097071 1.096350 13 H 4.797712 4.606845 3.011230 2.620267 1.097718 14 H 2.579194 3.206588 2.502592 3.057810 2.147213 15 C 4.666001 4.280535 4.732401 4.242813 3.109030 16 H 5.316811 4.662428 5.618425 4.899871 4.115529 17 H 4.538612 4.508156 4.916059 4.777830 3.456840 18 H 5.401652 5.090855 4.990208 4.538976 2.845213 19 H 4.161677 3.207233 3.759734 2.578479 2.795238 20 H 3.049774 2.218162 3.763012 3.048051 3.488633 11 12 13 14 15 11 H 0.000000 12 H 1.768115 0.000000 13 H 1.771917 1.771529 0.000000 14 H 2.493952 2.504632 3.069234 0.000000 15 C 2.803205 4.111305 3.472189 2.788912 0.000000 16 H 3.824388 5.153705 4.318145 3.771136 1.095796 17 H 3.041861 4.292850 4.091434 2.588898 1.096977 18 H 2.261298 3.855650 3.093276 3.212448 1.095136 19 H 3.185774 3.791236 2.602130 3.059867 2.165078 20 H 3.837524 4.322584 3.788259 2.496597 2.145573 16 17 18 19 20 16 H 0.000000 17 H 1.770526 0.000000 18 H 1.767270 1.770755 0.000000 19 H 2.513728 3.083921 2.523361 0.000000 20 H 2.449132 2.526636 3.074754 1.757995 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.814822 -0.755766 0.381082 2 6 0 0.000558 0.380898 -0.266633 3 6 0 -1.464671 0.391707 0.218017 4 6 0 -2.293473 -0.839977 -0.164699 5 1 0 -3.336456 -0.709392 0.144663 6 1 0 -2.285465 -1.000606 -1.249887 7 1 0 -1.921292 -1.753130 0.311450 8 1 0 -1.953457 1.282731 -0.198639 9 1 0 -1.477457 0.518978 1.310113 10 6 0 0.633328 1.757940 -0.013336 11 1 0 1.644914 1.827607 -0.426050 12 1 0 0.033117 2.553085 -0.471018 13 1 0 0.694458 1.963831 1.063167 14 1 0 -0.010482 0.210034 -1.354984 15 6 0 2.247312 -0.895931 -0.147824 16 1 0 2.741124 -1.762378 0.306258 17 1 0 2.252945 -1.040939 -1.235161 18 1 0 2.857508 -0.014205 0.074761 19 1 0 0.838980 -0.602207 1.470164 20 1 0 0.294308 -1.706631 0.215523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6784600 2.2174614 1.6462987 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.3319217515 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= 118 RedAO= T EigKep= 3.85D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514812/Gau-8492.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000908 -0.002232 -0.000615 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -237.082934812 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0104 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 -0.001268846 -0.000745788 0.000639728 2 6 0.001289866 0.001391068 0.000785139 3 6 -0.000806975 -0.001440580 -0.000026273 4 6 0.000138247 0.000892793 0.000256422 5 1 0.000423035 -0.000616904 -0.000240510 6 1 -0.000003509 -0.000159242 -0.000037712 7 1 0.000211657 -0.000322566 -0.000084000 8 1 0.000458616 0.000370722 0.000278369 9 1 0.000298715 0.000363839 0.000062313 10 6 -0.000533537 -0.000520502 -0.000307707 11 1 -0.000112219 0.000415514 0.000227872 12 1 -0.000205075 0.000232792 0.000063338 13 1 -0.000123400 0.000504095 0.000126493 14 1 -0.000132309 -0.000511094 -0.000167088 15 6 0.000797947 0.000141328 -0.000649123 16 1 -0.000701920 -0.000048120 -0.000236020 17 1 -0.000291187 -0.000085970 -0.000022480 18 1 -0.000157973 -0.000064731 -0.000272231 19 1 0.000228735 0.000138550 0.000066717 20 1 0.000490131 0.000064795 -0.000463247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440580 RMS 0.000512998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317683 RMS 0.000363843 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.53D-04 DEPred=-5.32D-04 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.1090D+00 1.2952D+00 Trust test= 8.51D-01 RLast= 4.32D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00236 0.00237 0.00237 0.00316 Eigenvalues --- 0.03091 0.03225 0.03437 0.04302 0.04609 Eigenvalues --- 0.04695 0.05133 0.05315 0.05328 0.05340 Eigenvalues --- 0.05482 0.05487 0.05516 0.08710 0.08815 Eigenvalues --- 0.12429 0.12580 0.13696 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16152 Eigenvalues --- 0.16294 0.16642 0.17753 0.21933 0.22652 Eigenvalues --- 0.28228 0.28516 0.28519 0.28946 0.31605 Eigenvalues --- 0.34227 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34916 0.35491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.06837025D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09120 -0.09120 Iteration 1 RMS(Cart)= 0.01730533 RMS(Int)= 0.00013136 Iteration 2 RMS(Cart)= 0.00018850 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91200 0.00098 -0.00098 0.00210 0.00112 2.91311 R2 2.89777 0.00076 -0.00110 0.00137 0.00026 2.89803 R3 2.07893 0.00020 0.00010 0.00088 0.00098 2.07990 R4 2.07224 0.00037 0.00011 0.00140 0.00151 2.07375 R5 2.91649 0.00078 -0.00108 0.00158 0.00050 2.91699 R6 2.90355 0.00099 -0.00107 0.00233 0.00127 2.90481 R7 2.08198 0.00043 0.00008 0.00159 0.00167 2.08365 R8 2.89716 0.00059 -0.00110 0.00073 -0.00038 2.89679 R9 2.07564 0.00031 0.00004 0.00109 0.00112 2.07676 R10 2.07787 0.00042 0.00007 0.00149 0.00156 2.07942 R11 2.07058 0.00028 -0.00005 0.00087 0.00082 2.07140 R12 2.07311 0.00012 0.00002 0.00053 0.00055 2.07365 R13 2.06930 0.00014 0.00017 0.00075 0.00092 2.07022 R14 2.06879 0.00007 0.00011 0.00047 0.00058 2.06937 R15 2.07180 0.00004 0.00000 0.00026 0.00026 2.07206 R16 2.07439 0.00034 0.00002 0.00118 0.00119 2.07558 R17 2.07075 0.00023 -0.00002 0.00075 0.00073 2.07148 R18 2.07299 0.00020 0.00001 0.00075 0.00076 2.07375 R19 2.06951 -0.00004 0.00018 0.00025 0.00043 2.06994 A1 1.99992 0.00132 -0.00118 0.00630 0.00511 2.00503 A2 1.90155 -0.00059 0.00085 -0.00373 -0.00287 1.89868 A3 1.90216 -0.00019 0.00036 0.00159 0.00193 1.90409 A4 1.91102 -0.00024 0.00024 -0.00111 -0.00086 1.91016 A5 1.88819 -0.00042 0.00071 0.00096 0.00165 1.88984 A6 1.85555 0.00003 -0.00100 -0.00479 -0.00579 1.84976 A7 1.95502 -0.00023 0.00004 -0.00061 -0.00059 1.95443 A8 1.95431 -0.00019 -0.00006 0.00048 0.00040 1.95471 A9 1.88191 -0.00004 0.00020 -0.00555 -0.00535 1.87656 A10 1.91022 0.00071 0.00076 0.00794 0.00870 1.91891 A11 1.87736 -0.00021 -0.00032 -0.00287 -0.00319 1.87417 A12 1.88175 -0.00004 -0.00068 0.00021 -0.00047 1.88128 A13 2.01443 0.00004 -0.00113 0.00022 -0.00091 2.01352 A14 1.88498 0.00026 0.00050 0.00488 0.00538 1.89037 A15 1.90048 -0.00001 0.00056 -0.00106 -0.00050 1.89998 A16 1.89279 -0.00007 0.00061 0.00202 0.00262 1.89540 A17 1.91202 -0.00005 0.00045 -0.00212 -0.00166 1.91036 A18 1.85219 -0.00019 -0.00102 -0.00424 -0.00526 1.84693 A19 1.92662 0.00098 -0.00018 0.00673 0.00655 1.93317 A20 1.93973 -0.00012 0.00044 -0.00052 -0.00008 1.93965 A21 1.95807 0.00032 -0.00014 0.00189 0.00174 1.95981 A22 1.87936 -0.00040 -0.00004 -0.00217 -0.00221 1.87714 A23 1.87564 -0.00061 0.00010 -0.00310 -0.00301 1.87263 A24 1.88131 -0.00023 -0.00019 -0.00329 -0.00348 1.87783 A25 1.95565 0.00052 -0.00069 0.00280 0.00211 1.95776 A26 1.93448 0.00023 0.00033 0.00192 0.00224 1.93672 A27 1.93125 0.00042 0.00024 0.00317 0.00341 1.93466 A28 1.87794 -0.00042 0.00028 -0.00269 -0.00241 1.87553 A29 1.88211 -0.00047 -0.00006 -0.00319 -0.00325 1.87886 A30 1.87952 -0.00035 -0.00009 -0.00248 -0.00258 1.87694 A31 1.92871 0.00091 0.00021 0.00632 0.00652 1.93523 A32 1.93774 0.00010 0.00026 0.00101 0.00127 1.93901 A33 1.95715 0.00017 -0.00040 0.00077 0.00037 1.95752 A34 1.87959 -0.00048 -0.00003 -0.00267 -0.00271 1.87688 A35 1.87685 -0.00056 0.00018 -0.00325 -0.00307 1.87378 A36 1.88077 -0.00022 -0.00022 -0.00266 -0.00288 1.87789 D1 3.05516 -0.00040 -0.00306 -0.02734 -0.03039 3.02477 D2 -1.07439 0.00021 -0.00208 -0.01701 -0.01908 -1.09348 D3 0.99287 0.00002 -0.00283 -0.01998 -0.02280 0.97007 D4 -1.08070 -0.00023 -0.00292 -0.02720 -0.03012 -1.11082 D5 1.07293 0.00038 -0.00193 -0.01687 -0.01881 1.05412 D6 3.14019 0.00019 -0.00268 -0.01984 -0.02253 3.11766 D7 0.93707 -0.00061 -0.00345 -0.03407 -0.03752 0.89956 D8 3.09070 -0.00000 -0.00246 -0.02374 -0.02620 3.06450 D9 -1.12522 -0.00020 -0.00321 -0.02671 -0.02992 -1.15514 D10 -3.07451 -0.00008 0.00460 0.00885 0.01345 -3.06105 D11 -0.99005 -0.00002 0.00488 0.01029 0.01516 -0.97489 D12 1.11493 -0.00011 0.00450 0.00813 0.01263 1.12756 D13 1.06646 -0.00007 0.00414 0.01009 0.01423 1.08069 D14 -3.13226 -0.00001 0.00441 0.01153 0.01594 -3.11632 D15 -1.02728 -0.00010 0.00404 0.00937 0.01340 -1.01388 D16 -0.94878 0.00025 0.00481 0.01584 0.02065 -0.92813 D17 1.13568 0.00031 0.00508 0.01728 0.02236 1.15804 D18 -3.04252 0.00022 0.00470 0.01512 0.01982 -3.02270 D19 -1.12253 0.00019 -0.00907 0.01163 0.00256 -1.11997 D20 3.03969 0.00005 -0.00949 0.00517 -0.00431 3.03537 D21 1.03567 0.00015 -0.00884 0.00814 -0.00070 1.03497 D22 2.98240 0.00009 -0.00958 0.00558 -0.00401 2.97839 D23 0.86143 -0.00006 -0.00999 -0.00088 -0.01088 0.85055 D24 -1.14258 0.00004 -0.00935 0.00209 -0.00727 -1.14985 D25 0.94247 -0.00013 -0.00900 0.00269 -0.00631 0.93616 D26 -1.17850 -0.00027 -0.00942 -0.00377 -0.01318 -1.19168 D27 3.10067 -0.00017 -0.00877 -0.00080 -0.00957 3.09110 D28 1.05580 -0.00009 0.00453 -0.01604 -0.01152 1.04428 D29 -3.12929 -0.00011 0.00465 -0.01625 -0.01161 -3.14090 D30 -1.04537 -0.00013 0.00490 -0.01606 -0.01116 -1.05653 D31 -3.04871 -0.00001 0.00510 -0.01063 -0.00553 -3.05424 D32 -0.95062 -0.00003 0.00522 -0.01084 -0.00561 -0.95624 D33 1.13330 -0.00004 0.00547 -0.01064 -0.00517 1.12813 D34 -1.01156 0.00011 0.00476 -0.00966 -0.00490 -1.01645 D35 1.08654 0.00008 0.00488 -0.00987 -0.00499 1.08155 D36 -3.11273 0.00007 0.00512 -0.00967 -0.00454 -3.11727 D37 -3.05817 -0.00010 0.00546 -0.00892 -0.00346 -3.06163 D38 -0.97409 -0.00004 0.00557 -0.00757 -0.00199 -0.97608 D39 1.13363 -0.00021 0.00554 -0.01085 -0.00530 1.12832 D40 -0.94142 0.00021 0.00581 -0.00090 0.00492 -0.93650 D41 1.14267 0.00028 0.00593 0.00045 0.00638 1.14905 D42 -3.03280 0.00011 0.00590 -0.00283 0.00307 -3.02973 D43 1.07289 -0.00008 0.00518 -0.00598 -0.00079 1.07209 D44 -3.12621 -0.00002 0.00530 -0.00463 0.00067 -3.12554 D45 -1.01850 -0.00018 0.00527 -0.00790 -0.00264 -1.02114 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.057915 0.001800 NO RMS Displacement 0.017313 0.001200 NO Predicted change in Energy=-5.400144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080778 0.071293 -0.036377 2 6 0 0.009601 0.050461 1.502383 3 6 0 1.470831 -0.023487 1.994364 4 6 0 2.226424 -1.303112 1.618247 5 1 0 3.224380 -1.312574 2.071589 6 1 0 1.694022 -2.195255 1.971462 7 1 0 2.359598 -1.403991 0.535547 8 1 0 1.472038 0.075399 3.088879 9 1 0 2.019107 0.851260 1.613502 10 6 0 -0.696838 1.259192 2.137030 11 1 0 -1.761066 1.296786 1.881747 12 1 0 -0.621713 1.227913 3.230493 13 1 0 -0.240230 2.199784 1.800623 14 1 0 -0.502418 -0.861094 1.852632 15 6 0 -1.504075 -0.018117 -0.600364 16 1 0 -1.487530 -0.080271 -1.694656 17 1 0 -2.021864 -0.910413 -0.226268 18 1 0 -2.110441 0.853628 -0.331658 19 1 0 0.403518 0.987329 -0.407510 20 1 0 0.503211 -0.764732 -0.441666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541553 0.000000 3 C 2.557417 1.543602 0.000000 4 C 3.154355 2.599979 1.532913 0.000000 5 H 4.157244 3.537889 2.177760 1.096140 0.000000 6 H 3.509783 2.846146 2.183326 1.097330 1.769505 7 H 2.908435 2.927915 2.196325 1.095514 1.765115 8 H 3.489768 2.157849 1.098975 2.152243 2.456023 9 H 2.782079 2.166043 1.100384 2.164329 2.518870 10 C 2.552319 1.537161 2.522778 3.921734 4.689798 11 H 2.829205 2.198296 3.492988 4.767492 5.630228 12 H 3.507538 2.184334 2.733635 4.137307 4.752847 13 H 2.816108 2.184251 2.812152 4.288114 4.941012 14 H 2.148367 1.102619 2.148345 2.774328 3.760425 15 C 1.533573 2.591807 3.947493 4.526596 5.583299 16 H 2.179865 3.532641 4.729058 5.124853 6.156725 17 H 2.183488 2.835201 4.232820 4.648054 5.741512 18 H 2.195170 2.916053 4.359498 5.221309 6.239258 19 H 1.100638 2.163466 2.816009 3.559887 4.403719 20 H 1.097379 2.165067 2.723963 2.739080 3.744508 6 7 8 9 10 6 H 0.000000 7 H 1.769447 0.000000 8 H 2.540426 3.081536 0.000000 9 H 3.084651 2.522713 1.754419 0.000000 10 C 4.204382 4.358795 2.647906 2.795862 0.000000 11 H 4.913250 5.107477 3.660863 3.815777 1.095064 12 H 4.320401 4.803943 2.394188 3.119368 1.096487 13 H 4.804881 4.620250 3.017362 2.637827 1.098350 14 H 2.572635 3.196965 2.510737 3.057356 2.148091 15 C 4.645648 4.258979 4.740939 4.250861 3.126735 16 H 5.294889 4.639658 5.627209 4.910006 4.135356 17 H 4.504292 4.474505 4.916236 4.776787 3.471031 18 H 5.392030 5.082336 5.013968 4.564737 2.873531 19 H 4.177768 3.230173 3.768036 2.590971 2.785566 20 H 3.047559 2.193119 3.756221 3.022100 3.490854 11 12 13 14 15 11 H 0.000000 12 H 1.766914 0.000000 13 H 1.770573 1.770478 0.000000 14 H 2.498297 2.505331 3.072527 0.000000 15 C 2.820618 4.123908 3.504443 2.780488 0.000000 16 H 3.842104 5.168953 4.355615 3.763427 1.096181 17 H 3.063245 4.299077 4.117746 2.575456 1.097382 18 H 2.284210 3.878831 3.139498 3.208915 1.095364 19 H 3.165737 3.787354 2.600060 3.057062 2.164953 20 H 3.843834 4.326759 3.790636 2.506866 2.147514 16 17 18 19 20 16 H 0.000000 17 H 1.769410 0.000000 18 H 1.765771 1.769405 0.000000 19 H 2.524396 3.084924 2.518655 0.000000 20 H 2.449800 2.538429 3.076097 1.755227 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.817043 -0.744612 0.392181 2 6 0 0.000005 0.387940 -0.260629 3 6 0 -1.468013 0.390301 0.216472 4 6 0 -2.285452 -0.848178 -0.167957 5 1 0 -3.332274 -0.732495 0.135859 6 1 0 -2.271784 -1.010031 -1.253199 7 1 0 -1.907172 -1.759742 0.307549 8 1 0 -1.963912 1.279716 -0.196772 9 1 0 -1.486656 0.517007 1.309378 10 6 0 0.632473 1.767773 -0.017920 11 1 0 1.647643 1.834103 -0.423129 12 1 0 0.038063 2.560042 -0.488315 13 1 0 0.687640 1.988953 1.056515 14 1 0 -0.007433 0.207390 -1.348340 15 6 0 2.240695 -0.910238 -0.153374 16 1 0 2.732424 -1.780878 0.295849 17 1 0 2.232217 -1.059620 -1.240508 18 1 0 2.867552 -0.036706 0.055945 19 1 0 0.858750 -0.570966 1.478234 20 1 0 0.284429 -1.694686 0.258303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304490 2.2238818 1.6451433 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.1500708495 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= 118 RedAO= T EigKep= 3.88D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514812/Gau-8492.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001726 -0.000092 -0.000237 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -237.082980544 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0105 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 0.000129771 0.000042944 -0.000553802 2 6 -0.000054905 -0.000361921 0.000566923 3 6 0.000057163 0.000472868 -0.000131310 4 6 0.000201760 -0.000246200 0.000033731 5 1 0.000006883 -0.000047325 -0.000053753 6 1 -0.000028338 -0.000021597 0.000050660 7 1 0.000097793 -0.000004863 0.000195578 8 1 -0.000076749 -0.000083723 -0.000057713 9 1 0.000069465 0.000064585 0.000008480 10 6 -0.000014668 0.000061631 -0.000147344 11 1 0.000051641 -0.000025159 -0.000032752 12 1 -0.000016165 -0.000038013 0.000027470 13 1 0.000031978 -0.000027273 0.000005161 14 1 -0.000048990 -0.000003786 0.000046867 15 6 -0.000148996 0.000061229 -0.000034287 16 1 0.000007750 0.000042892 0.000048345 17 1 0.000011937 -0.000055441 -0.000013834 18 1 -0.000027893 -0.000009804 -0.000024113 19 1 -0.000003687 0.000064314 0.000036907 20 1 -0.000245749 0.000114642 0.000028785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566923 RMS 0.000150807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528433 RMS 0.000131100 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.57D-05 DEPred=-5.40D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.8651D+00 3.1101D-01 Trust test= 8.47D-01 RLast= 1.04D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00200 0.00237 0.00237 0.00278 0.00309 Eigenvalues --- 0.03094 0.03355 0.03545 0.04230 0.04680 Eigenvalues --- 0.04828 0.05170 0.05306 0.05311 0.05364 Eigenvalues --- 0.05439 0.05459 0.05482 0.08746 0.08861 Eigenvalues --- 0.12475 0.12589 0.13419 0.15917 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16142 Eigenvalues --- 0.16189 0.17004 0.18274 0.22405 0.22915 Eigenvalues --- 0.28149 0.28518 0.28563 0.29112 0.31273 Eigenvalues --- 0.33860 0.34800 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34821 0.35060 0.35612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.10539207D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87665 0.20541 -0.08206 Iteration 1 RMS(Cart)= 0.01149950 RMS(Int)= 0.00005212 Iteration 2 RMS(Cart)= 0.00008116 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91311 0.00053 -0.00102 0.00229 0.00126 2.91438 R2 2.89803 0.00015 -0.00102 0.00154 0.00052 2.89855 R3 2.07990 0.00004 -0.00003 0.00019 0.00016 2.08007 R4 2.07375 -0.00023 -0.00008 -0.00017 -0.00026 2.07349 R5 2.91699 0.00032 -0.00103 0.00188 0.00085 2.91783 R6 2.90481 -0.00011 -0.00112 0.00111 -0.00000 2.90481 R7 2.08365 0.00004 -0.00013 0.00041 0.00027 2.08392 R8 2.89679 0.00035 -0.00095 0.00192 0.00097 2.89776 R9 2.07676 -0.00007 -0.00011 0.00006 -0.00005 2.07671 R10 2.07942 0.00008 -0.00013 0.00049 0.00036 2.07979 R11 2.07140 -0.00002 -0.00015 0.00020 0.00005 2.07146 R12 2.07365 0.00005 -0.00005 0.00020 0.00016 2.07381 R13 2.07022 -0.00018 0.00004 -0.00027 -0.00023 2.06999 R14 2.06937 -0.00004 0.00003 -0.00001 0.00002 2.06939 R15 2.07206 0.00003 -0.00003 0.00009 0.00006 2.07212 R16 2.07558 -0.00001 -0.00013 0.00025 0.00011 2.07570 R17 2.07148 -0.00005 -0.00011 0.00006 -0.00005 2.07143 R18 2.07375 0.00003 -0.00008 0.00024 0.00016 2.07391 R19 2.06994 0.00000 0.00011 0.00001 0.00011 2.07005 A1 2.00503 -0.00005 -0.00169 0.00160 -0.00009 2.00494 A2 1.89868 -0.00004 0.00112 -0.00222 -0.00110 1.89758 A3 1.90409 0.00011 0.00008 0.00111 0.00120 1.90529 A4 1.91016 0.00003 0.00032 -0.00068 -0.00036 1.90980 A5 1.88984 -0.00007 0.00043 -0.00011 0.00033 1.89017 A6 1.84976 0.00003 -0.00018 0.00023 0.00005 1.84982 A7 1.95443 0.00041 0.00011 0.00114 0.00125 1.95568 A8 1.95471 -0.00035 -0.00011 -0.00252 -0.00263 1.95208 A9 1.87656 0.00003 0.00084 -0.00042 0.00042 1.87698 A10 1.91891 -0.00014 -0.00038 0.00062 0.00024 1.91915 A11 1.87417 -0.00005 0.00011 0.00083 0.00095 1.87511 A12 1.88128 0.00010 -0.00056 0.00043 -0.00012 1.88116 A13 2.01352 0.00043 -0.00090 0.00198 0.00108 2.01459 A14 1.89037 -0.00019 -0.00021 -0.00113 -0.00134 1.88903 A15 1.89998 -0.00007 0.00056 0.00063 0.00120 1.90118 A16 1.89540 -0.00021 0.00022 -0.00183 -0.00160 1.89380 A17 1.91036 -0.00006 0.00061 0.00042 0.00103 1.91139 A18 1.84693 0.00008 -0.00027 -0.00028 -0.00054 1.84638 A19 1.93317 0.00007 -0.00097 0.00196 0.00099 1.93416 A20 1.93965 -0.00006 0.00040 -0.00078 -0.00038 1.93927 A21 1.95981 0.00011 -0.00034 0.00108 0.00074 1.96055 A22 1.87714 -0.00002 0.00024 -0.00064 -0.00041 1.87674 A23 1.87263 -0.00011 0.00046 -0.00138 -0.00092 1.87171 A24 1.87783 0.00001 0.00026 -0.00038 -0.00012 1.87771 A25 1.95776 -0.00005 -0.00088 0.00079 -0.00009 1.95767 A26 1.93672 -0.00002 0.00002 0.00012 0.00014 1.93686 A27 1.93466 -0.00003 -0.00020 0.00052 0.00032 1.93498 A28 1.87553 0.00003 0.00055 -0.00065 -0.00009 1.87544 A29 1.87886 0.00004 0.00035 -0.00058 -0.00023 1.87863 A30 1.87694 0.00003 0.00023 -0.00030 -0.00007 1.87687 A31 1.93523 -0.00003 -0.00062 0.00100 0.00038 1.93562 A32 1.93901 -0.00002 0.00008 -0.00003 0.00005 1.93906 A33 1.95752 0.00006 -0.00041 0.00081 0.00040 1.95792 A34 1.87688 0.00001 0.00031 -0.00060 -0.00029 1.87659 A35 1.87378 -0.00003 0.00054 -0.00102 -0.00048 1.87330 A36 1.87789 0.00000 0.00016 -0.00028 -0.00012 1.87777 D1 3.02477 0.00013 0.00099 0.00416 0.00516 3.02992 D2 -1.09348 -0.00000 0.00048 0.00393 0.00442 -1.08906 D3 0.97007 -0.00007 0.00027 0.00275 0.00302 0.97309 D4 -1.11082 0.00010 0.00109 0.00268 0.00377 -1.10705 D5 1.05412 -0.00004 0.00058 0.00245 0.00303 1.05715 D6 3.11766 -0.00010 0.00037 0.00127 0.00164 3.11930 D7 0.89956 0.00017 0.00153 0.00235 0.00388 0.90344 D8 3.06450 0.00004 0.00102 0.00213 0.00314 3.06764 D9 -1.15514 -0.00003 0.00080 0.00095 0.00175 -1.15339 D10 -3.06105 -0.00006 0.00248 -0.00753 -0.00504 -3.06610 D11 -0.97489 -0.00008 0.00252 -0.00764 -0.00512 -0.98001 D12 1.12756 -0.00005 0.00249 -0.00746 -0.00497 1.12259 D13 1.08069 0.00001 0.00197 -0.00522 -0.00325 1.07744 D14 -3.11632 -0.00000 0.00200 -0.00534 -0.00333 -3.11966 D15 -1.01388 0.00003 0.00198 -0.00516 -0.00318 -1.01706 D16 -0.92813 0.00000 0.00178 -0.00508 -0.00330 -0.93143 D17 1.15804 -0.00002 0.00181 -0.00519 -0.00338 1.15465 D18 -3.02270 0.00001 0.00179 -0.00502 -0.00323 -3.02593 D19 -1.11997 -0.00033 -0.00848 -0.01233 -0.02081 -1.14079 D20 3.03537 -0.00020 -0.00800 -0.01044 -0.01844 3.01693 D21 1.03497 -0.00015 -0.00787 -0.00984 -0.01771 1.01726 D22 2.97839 -0.00007 -0.00813 -0.01035 -0.01848 2.95991 D23 0.85055 0.00006 -0.00765 -0.00846 -0.01611 0.83445 D24 -1.14985 0.00011 -0.00752 -0.00786 -0.01538 -1.16523 D25 0.93616 -0.00008 -0.00732 -0.01167 -0.01900 0.91716 D26 -1.19168 0.00004 -0.00685 -0.00978 -0.01662 -1.20831 D27 3.09110 0.00009 -0.00671 -0.00918 -0.01590 3.07520 D28 1.04428 -0.00011 0.00550 -0.01441 -0.00891 1.03537 D29 -3.14090 -0.00012 0.00562 -0.01461 -0.00899 3.13330 D30 -1.05653 -0.00011 0.00578 -0.01456 -0.00878 -1.06531 D31 -3.05424 0.00007 0.00527 -0.01429 -0.00902 -3.06326 D32 -0.95624 0.00006 0.00539 -0.01449 -0.00910 -0.96534 D33 1.12813 0.00007 0.00556 -0.01445 -0.00889 1.11924 D34 -1.01645 -0.00001 0.00488 -0.01271 -0.00783 -1.02428 D35 1.08155 -0.00001 0.00500 -0.01291 -0.00791 1.07364 D36 -3.11727 -0.00000 0.00517 -0.01287 -0.00770 -3.12497 D37 -3.06163 0.00010 0.00534 -0.00193 0.00341 -3.05823 D38 -0.97608 0.00008 0.00526 -0.00196 0.00330 -0.97278 D39 1.12832 0.00012 0.00564 -0.00225 0.00339 1.13171 D40 -0.93650 -0.00002 0.00462 -0.00345 0.00118 -0.93533 D41 1.14905 -0.00003 0.00455 -0.00347 0.00107 1.15012 D42 -3.02973 0.00001 0.00493 -0.00377 0.00116 -3.02858 D43 1.07209 -0.00006 0.00476 -0.00456 0.00020 1.07230 D44 -3.12554 -0.00008 0.00468 -0.00458 0.00010 -3.12544 D45 -1.02114 -0.00004 0.00507 -0.00488 0.00019 -1.02095 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.044835 0.001800 NO RMS Displacement 0.011507 0.001200 NO Predicted change in Energy=-1.051628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082969 0.074955 -0.040889 2 6 0 0.012538 0.048047 1.498137 3 6 0 1.475523 -0.020580 1.987069 4 6 0 2.229647 -1.306928 1.629292 5 1 0 3.227648 -1.312384 2.082670 6 1 0 1.695541 -2.193023 1.995188 7 1 0 2.363425 -1.424028 0.548422 8 1 0 1.478441 0.092937 3.080134 9 1 0 2.024401 0.848720 1.594234 10 6 0 -0.698087 1.252370 2.136476 11 1 0 -1.761023 1.290636 1.875913 12 1 0 -0.628695 1.214592 3.230146 13 1 0 -0.240783 2.195565 1.808204 14 1 0 -0.495620 -0.866457 1.846772 15 6 0 -1.508436 -0.012166 -0.600481 16 1 0 -1.496246 -0.064882 -1.695299 17 1 0 -2.023317 -0.908677 -0.232248 18 1 0 -2.115696 0.856056 -0.322310 19 1 0 0.399205 0.993504 -0.408813 20 1 0 0.500282 -0.758258 -0.452616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542221 0.000000 3 C 2.559422 1.544051 0.000000 4 C 3.169748 2.601679 1.533427 0.000000 5 H 4.170659 3.539687 2.178953 1.096169 0.000000 6 H 3.528801 2.846393 2.183571 1.097413 1.769331 7 H 2.929006 2.931830 2.197212 1.095394 1.764444 8 H 3.489858 2.157221 1.098947 2.151483 2.455521 9 H 2.777291 2.167465 1.100576 2.165681 2.521258 10 C 2.550607 1.537159 2.523353 3.921591 4.689590 11 H 2.822743 2.198240 3.493834 4.767978 5.630746 12 H 3.506603 2.184460 2.738362 4.134117 4.751178 13 H 2.817985 2.184525 2.808737 4.289814 4.940754 14 H 2.149373 1.102764 2.149558 2.769187 3.757289 15 C 1.533848 2.592525 3.949621 4.541097 5.596459 16 H 2.180362 3.533725 4.732147 5.145665 6.176122 17 H 2.183828 2.838002 4.237449 4.659575 5.752778 18 H 2.195745 2.914839 4.358736 5.231564 6.247991 19 H 1.100723 2.163298 2.815508 3.577203 4.418676 20 H 1.097244 2.166439 2.728980 2.761537 3.764739 6 7 8 9 10 6 H 0.000000 7 H 1.769337 0.000000 8 H 2.539656 3.081224 0.000000 9 H 3.085630 2.524686 1.754189 0.000000 10 C 4.197637 4.365533 2.640464 2.805156 0.000000 11 H 4.908965 5.112993 3.657698 3.821527 1.095075 12 H 4.305698 4.806947 2.391785 3.138310 1.096521 13 H 4.800419 4.633617 2.999097 2.644019 1.098411 14 H 2.565734 3.189159 2.517645 3.058776 2.148104 15 C 4.664666 4.278392 4.741246 4.247214 3.121963 16 H 5.323174 4.666757 5.628359 4.904146 4.129735 17 H 4.521164 4.485369 4.923151 4.775824 3.469469 18 H 5.403074 5.100929 5.007674 4.562192 2.865712 19 H 4.196864 3.258669 3.761453 2.583490 2.783803 20 H 3.078789 2.217347 3.763197 3.015777 3.490288 11 12 13 14 15 11 H 0.000000 12 H 1.766889 0.000000 13 H 1.770483 1.770510 0.000000 14 H 2.501029 2.502438 3.072851 0.000000 15 C 2.809559 4.117352 3.504680 2.782923 0.000000 16 H 3.828980 5.162335 4.354347 3.766967 1.096154 17 H 3.057797 4.294347 4.120339 2.580304 1.097466 18 H 2.268664 3.867773 3.138259 3.208834 1.095424 19 H 3.158298 3.787807 2.601865 3.057423 2.164995 20 H 3.838426 4.327755 3.792830 2.508130 2.147898 16 17 18 19 20 16 H 0.000000 17 H 1.769269 0.000000 18 H 1.765487 1.769444 0.000000 19 H 2.523482 3.085139 2.520139 0.000000 20 H 2.451766 2.537664 3.076740 1.755223 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.822433 -0.745246 0.393725 2 6 0 -0.001333 0.383450 -0.258886 3 6 0 -1.467390 0.385726 0.225637 4 6 0 -2.294645 -0.842177 -0.173487 5 1 0 -3.340099 -0.724434 0.134325 6 1 0 -2.284807 -0.988949 -1.260996 7 1 0 -1.922025 -1.763027 0.288115 8 1 0 -1.960137 1.283142 -0.173776 9 1 0 -1.481448 0.498490 1.320332 10 6 0 0.631729 1.764019 -0.021988 11 1 0 1.648202 1.827012 -0.424486 12 1 0 0.039658 2.554321 -0.498675 13 1 0 0.684098 1.991438 1.051345 14 1 0 -0.012984 0.200394 -1.346289 15 6 0 2.245980 -0.904923 -0.154643 16 1 0 2.744717 -1.769763 0.297978 17 1 0 2.235744 -1.060596 -1.240964 18 1 0 2.868179 -0.026428 0.048010 19 1 0 0.866021 -0.568536 1.479297 20 1 0 0.294238 -1.698153 0.263634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6512333 2.2120365 1.6424443 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0433845531 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= 118 RedAO= T EigKep= 3.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514812/Gau-8492.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000502 -0.000364 -0.000067 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -237.082987141 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0105 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 0.000192451 0.000193728 -0.000346827 2 6 -0.000140498 -0.000245066 0.000179181 3 6 0.000029395 0.000298712 0.000072256 4 6 -0.000029226 -0.000159356 -0.000089683 5 1 -0.000033224 0.000074947 -0.000008449 6 1 -0.000011473 0.000052227 0.000035574 7 1 -0.000060523 0.000031261 -0.000024137 8 1 -0.000037961 -0.000079818 -0.000012156 9 1 -0.000068130 -0.000074951 -0.000021106 10 6 0.000015529 0.000120974 0.000077790 11 1 0.000097630 -0.000041739 0.000040754 12 1 0.000011640 -0.000016055 0.000008102 13 1 0.000032422 -0.000071118 -0.000014711 14 1 0.000053049 0.000087967 0.000036239 15 6 -0.000128796 -0.000071595 -0.000003974 16 1 0.000080922 0.000011156 0.000029170 17 1 0.000031858 -0.000008813 -0.000004061 18 1 0.000054720 -0.000054475 -0.000051868 19 1 -0.000035866 -0.000000136 0.000030711 20 1 -0.000053920 -0.000047850 0.000067193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346827 RMS 0.000097864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275594 RMS 0.000081614 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -6.60D-06 DEPred=-1.05D-05 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 1.8651D+00 1.8480D-01 Trust test= 6.27D-01 RLast= 6.16D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00237 0.00242 0.00291 0.00384 Eigenvalues --- 0.03311 0.03417 0.03504 0.04455 0.04681 Eigenvalues --- 0.04997 0.05152 0.05307 0.05318 0.05348 Eigenvalues --- 0.05438 0.05458 0.05481 0.08753 0.08877 Eigenvalues --- 0.12444 0.12586 0.14005 0.15886 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16022 0.16144 Eigenvalues --- 0.16442 0.17492 0.18737 0.22527 0.24741 Eigenvalues --- 0.28027 0.28513 0.29126 0.29541 0.30906 Eigenvalues --- 0.34304 0.34794 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35044 0.35318 0.35500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.93403669D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99983 0.20026 -0.20767 0.00758 Iteration 1 RMS(Cart)= 0.00544760 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91438 0.00027 0.00031 0.00068 0.00099 2.91536 R2 2.89855 -0.00002 0.00014 0.00008 0.00022 2.89877 R3 2.08007 -0.00003 0.00019 -0.00027 -0.00008 2.07998 R4 2.07349 -0.00002 0.00029 -0.00045 -0.00016 2.07333 R5 2.91783 -0.00022 0.00019 -0.00041 -0.00022 2.91762 R6 2.90481 -0.00003 0.00034 -0.00031 0.00003 2.90485 R7 2.08392 -0.00009 0.00033 -0.00051 -0.00019 2.08374 R8 2.89776 -0.00004 0.00002 0.00026 0.00027 2.89803 R9 2.07671 -0.00002 0.00022 -0.00033 -0.00011 2.07660 R10 2.07979 -0.00009 0.00031 -0.00046 -0.00016 2.07963 R11 2.07146 -0.00003 0.00017 -0.00025 -0.00008 2.07137 R12 2.07381 -0.00002 0.00011 -0.00016 -0.00005 2.07376 R13 2.06999 0.00001 0.00017 -0.00025 -0.00008 2.06991 R14 2.06939 -0.00011 0.00011 -0.00034 -0.00024 2.06915 R15 2.07212 0.00001 0.00005 -0.00005 0.00000 2.07212 R16 2.07570 -0.00004 0.00024 -0.00035 -0.00011 2.07559 R17 2.07143 -0.00003 0.00015 -0.00025 -0.00010 2.07133 R18 2.07391 -0.00001 0.00015 -0.00018 -0.00003 2.07388 R19 2.07005 -0.00009 0.00007 -0.00026 -0.00019 2.06987 A1 2.00494 0.00021 0.00112 -0.00064 0.00048 2.00542 A2 1.89758 -0.00006 -0.00065 0.00072 0.00008 1.89765 A3 1.90529 -0.00010 0.00036 -0.00102 -0.00066 1.90463 A4 1.90980 -0.00002 -0.00019 0.00066 0.00047 1.91028 A5 1.89017 -0.00011 0.00027 -0.00118 -0.00091 1.88926 A6 1.84982 0.00007 -0.00108 0.00163 0.00055 1.85037 A7 1.95568 -0.00023 -0.00012 -0.00082 -0.00094 1.95474 A8 1.95208 0.00025 0.00009 0.00024 0.00032 1.95240 A9 1.87698 0.00002 -0.00109 0.00196 0.00087 1.87786 A10 1.91915 -0.00008 0.00168 -0.00248 -0.00080 1.91835 A11 1.87511 0.00007 -0.00061 0.00079 0.00018 1.87529 A12 1.88116 -0.00004 -0.00004 0.00050 0.00046 1.88162 A13 2.01459 -0.00028 -0.00009 -0.00070 -0.00079 2.01381 A14 1.88903 0.00010 0.00104 -0.00102 0.00002 1.88904 A15 1.90118 0.00004 -0.00015 0.00021 0.00006 1.90124 A16 1.89380 0.00007 0.00047 -0.00066 -0.00019 1.89361 A17 1.91139 0.00009 -0.00037 0.00066 0.00029 1.91168 A18 1.84638 -0.00000 -0.00097 0.00170 0.00073 1.84712 A19 1.93416 -0.00007 0.00132 -0.00151 -0.00019 1.93397 A20 1.93927 -0.00005 -0.00005 -0.00032 -0.00037 1.93890 A21 1.96055 -0.00006 0.00036 -0.00053 -0.00017 1.96038 A22 1.87674 0.00006 -0.00044 0.00069 0.00025 1.87699 A23 1.87171 0.00007 -0.00061 0.00079 0.00018 1.87190 A24 1.87771 0.00005 -0.00068 0.00102 0.00034 1.87805 A25 1.95767 -0.00001 0.00048 -0.00052 -0.00004 1.95763 A26 1.93686 -0.00001 0.00042 -0.00060 -0.00018 1.93668 A27 1.93498 -0.00008 0.00066 -0.00105 -0.00039 1.93458 A28 1.87544 0.00001 -0.00051 0.00059 0.00009 1.87553 A29 1.87863 0.00006 -0.00065 0.00103 0.00039 1.87902 A30 1.87687 0.00004 -0.00051 0.00070 0.00019 1.87706 A31 1.93562 -0.00012 0.00129 -0.00197 -0.00069 1.93493 A32 1.93906 -0.00001 0.00023 -0.00031 -0.00008 1.93897 A33 1.95792 0.00004 0.00011 0.00013 0.00024 1.95816 A34 1.87659 0.00005 -0.00054 0.00069 0.00014 1.87674 A35 1.87330 0.00003 -0.00063 0.00063 -0.00000 1.87330 A36 1.87777 0.00002 -0.00056 0.00098 0.00042 1.87819 D1 3.02992 -0.00006 -0.00583 -0.00222 -0.00804 3.02188 D2 -1.08906 -0.00014 -0.00365 -0.00592 -0.00957 -1.09863 D3 0.97309 -0.00003 -0.00433 -0.00395 -0.00827 0.96482 D4 -1.10705 0.00001 -0.00578 -0.00124 -0.00703 -1.11408 D5 1.05715 -0.00007 -0.00360 -0.00495 -0.00855 1.04860 D6 3.11930 0.00004 -0.00428 -0.00297 -0.00726 3.11205 D7 0.90344 0.00001 -0.00722 0.00053 -0.00669 0.89675 D8 3.06764 -0.00007 -0.00504 -0.00317 -0.00821 3.05944 D9 -1.15339 0.00003 -0.00572 -0.00119 -0.00691 -1.16030 D10 -3.06610 0.00004 0.00231 -0.00171 0.00060 -3.06550 D11 -0.98001 0.00002 0.00263 -0.00235 0.00028 -0.97973 D12 1.12259 0.00006 0.00215 -0.00123 0.00092 1.12351 D13 1.07744 -0.00001 0.00250 -0.00271 -0.00021 1.07723 D14 -3.11966 -0.00003 0.00282 -0.00336 -0.00054 -3.12019 D15 -1.01706 0.00001 0.00235 -0.00224 0.00011 -1.01695 D16 -0.93143 -0.00002 0.00373 -0.00435 -0.00062 -0.93205 D17 1.15465 -0.00004 0.00405 -0.00500 -0.00095 1.15371 D18 -3.02593 -0.00000 0.00358 -0.00388 -0.00030 -3.02623 D19 -1.14079 0.00007 0.00127 -0.00362 -0.00235 -1.14313 D20 3.01693 0.00010 -0.00007 -0.00151 -0.00158 3.01535 D21 1.01726 0.00002 0.00060 -0.00309 -0.00249 1.01477 D22 2.95991 -0.00003 -0.00000 -0.00148 -0.00148 2.95843 D23 0.83445 -0.00001 -0.00134 0.00063 -0.00072 0.83373 D24 -1.16523 -0.00008 -0.00067 -0.00095 -0.00162 -1.16685 D25 0.91716 0.00002 -0.00051 -0.00119 -0.00170 0.91546 D26 -1.20831 0.00004 -0.00185 0.00091 -0.00094 -1.20925 D27 3.07520 -0.00003 -0.00118 -0.00066 -0.00184 3.07336 D28 1.03537 0.00012 -0.00268 0.00398 0.00130 1.03667 D29 3.13330 0.00011 -0.00271 0.00396 0.00125 3.13455 D30 -1.06531 0.00010 -0.00264 0.00374 0.00110 -1.06421 D31 -3.06326 -0.00005 -0.00153 0.00124 -0.00029 -3.06355 D32 -0.96534 -0.00005 -0.00156 0.00122 -0.00033 -0.96567 D33 1.11924 -0.00007 -0.00149 0.00101 -0.00048 1.11876 D34 -1.02428 -0.00003 -0.00137 0.00113 -0.00025 -1.02453 D35 1.07364 -0.00003 -0.00140 0.00111 -0.00029 1.07334 D36 -3.12497 -0.00005 -0.00133 0.00089 -0.00044 -3.12541 D37 -3.05823 -0.00004 -0.00115 -0.00338 -0.00453 -3.06276 D38 -0.97278 -0.00004 -0.00086 -0.00371 -0.00458 -0.97736 D39 1.13171 -0.00004 -0.00152 -0.00300 -0.00452 1.12719 D40 -0.93533 -0.00005 0.00050 -0.00569 -0.00519 -0.94052 D41 1.15012 -0.00005 0.00078 -0.00602 -0.00523 1.14489 D42 -3.02858 -0.00005 0.00012 -0.00530 -0.00518 -3.03375 D43 1.07230 0.00003 -0.00059 -0.00367 -0.00426 1.06803 D44 -3.12544 0.00003 -0.00031 -0.00400 -0.00431 -3.12975 D45 -1.02095 0.00003 -0.00097 -0.00329 -0.00425 -1.02520 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.017817 0.001800 NO RMS Displacement 0.005450 0.001200 NO Predicted change in Energy=-2.952801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082759 0.079466 -0.040885 2 6 0 0.011972 0.049978 1.498664 3 6 0 1.475006 -0.020522 1.986822 4 6 0 2.226135 -1.308719 1.628774 5 1 0 3.226155 -1.313929 2.077573 6 1 0 1.692533 -2.193035 1.999594 7 1 0 2.354659 -1.428539 0.547610 8 1 0 1.478625 0.092803 3.079847 9 1 0 2.025002 0.847587 1.593148 10 6 0 -0.696122 1.254779 2.138957 11 1 0 -1.759044 1.295159 1.879188 12 1 0 -0.625967 1.215366 3.232521 13 1 0 -0.237028 2.197295 1.811428 14 1 0 -0.497001 -0.864276 1.846452 15 6 0 -1.507029 -0.016818 -0.602340 16 1 0 -1.492437 -0.067655 -1.697164 17 1 0 -2.015807 -0.917709 -0.236361 18 1 0 -2.120776 0.846628 -0.323927 19 1 0 0.393841 1.001716 -0.406675 20 1 0 0.505819 -0.749577 -0.453227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542743 0.000000 3 C 2.558950 1.543936 0.000000 4 C 3.169513 2.601058 1.533572 0.000000 5 H 4.168732 3.539259 2.178912 1.096124 0.000000 6 H 3.532630 2.847160 2.183413 1.097385 1.769437 7 H 2.925989 2.928942 2.197187 1.095350 1.764491 8 H 3.489565 2.157092 1.098890 2.151429 2.457094 9 H 2.775379 2.167348 1.100494 2.165959 2.519838 10 C 2.551330 1.537178 2.522565 3.920637 4.688953 11 H 2.823920 2.198129 3.493091 4.767026 5.630178 12 H 3.507212 2.184343 2.737385 4.132492 4.750798 13 H 2.817812 2.184214 2.807230 4.288668 4.938944 14 H 2.150416 1.102665 2.149520 2.767739 3.757325 15 C 1.533964 2.593462 3.949216 4.536892 5.591732 16 H 2.179930 3.534176 4.730718 5.141000 6.169842 17 H 2.183860 2.838771 4.234769 4.650343 5.743645 18 H 2.195943 2.916351 4.361325 5.230124 6.246990 19 H 1.100679 2.163780 2.818282 3.583080 4.422183 20 H 1.097160 2.166345 2.724827 2.758053 3.758148 6 7 8 9 10 6 H 0.000000 7 H 1.769498 0.000000 8 H 2.537274 3.081257 0.000000 9 H 3.085630 2.526376 1.754565 0.000000 10 C 4.196726 4.363467 2.639126 2.805036 0.000000 11 H 4.908704 5.110204 3.656466 3.821144 1.094949 12 H 4.302644 4.804489 2.390139 3.138541 1.096521 13 H 4.799334 4.632575 2.996871 2.643130 1.098353 14 H 2.565757 3.183920 2.518007 3.058616 2.148395 15 C 4.662958 4.269424 4.741798 4.247659 3.128776 16 H 5.322339 4.657378 5.627858 4.902673 4.135066 17 H 4.514171 4.469512 4.922340 4.774046 3.478996 18 H 5.401816 5.095634 5.010949 4.567565 2.874373 19 H 4.205135 3.265212 3.762806 2.585292 2.780701 20 H 3.083536 2.209271 3.760129 3.007740 3.490203 11 12 13 14 15 11 H 0.000000 12 H 1.766845 0.000000 13 H 1.770585 1.770583 0.000000 14 H 2.501397 2.502545 3.072789 0.000000 15 C 2.818293 4.123191 3.513043 2.781174 0.000000 16 H 3.836487 5.167079 4.360764 3.765995 1.096101 17 H 3.072175 4.302884 4.130465 2.578321 1.097452 18 H 2.277223 3.875402 3.151594 3.205368 1.095326 19 H 3.153758 3.785419 2.597572 3.058122 2.165411 20 H 3.840665 4.327433 3.790057 2.511439 2.147260 16 17 18 19 20 16 H 0.000000 17 H 1.769309 0.000000 18 H 1.765362 1.769625 0.000000 19 H 2.523284 3.085386 2.520754 0.000000 20 H 2.450596 2.536513 3.076295 1.755487 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.824657 -0.741075 0.397576 2 6 0 -0.001355 0.384624 -0.258597 3 6 0 -1.467385 0.383739 0.225646 4 6 0 -2.291059 -0.846493 -0.174271 5 1 0 -3.335926 -0.733572 0.137161 6 1 0 -2.283820 -0.989939 -1.262216 7 1 0 -1.913231 -1.766953 0.283758 8 1 0 -1.962192 1.279653 -0.174435 9 1 0 -1.481927 0.496271 1.320275 10 6 0 0.627012 1.767578 -0.022996 11 1 0 1.643418 1.833363 -0.424874 12 1 0 0.032554 2.555192 -0.501162 13 1 0 0.677561 1.996191 1.050111 14 1 0 -0.012135 0.199852 -1.345617 15 6 0 2.245398 -0.906785 -0.156574 16 1 0 2.744119 -1.769739 0.299525 17 1 0 2.229601 -1.069626 -1.241763 18 1 0 2.870346 -0.028470 0.037695 19 1 0 0.873200 -0.557777 1.481800 20 1 0 0.294817 -1.693973 0.275042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6377364 2.2147779 1.6429213 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0306835620 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= 118 RedAO= T EigKep= 3.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514812/Gau-8492.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000523 -0.000140 -0.000698 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.082990250 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0105 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 0.000020199 0.000017502 -0.000071164 2 6 -0.000028572 -0.000006991 -0.000026113 3 6 0.000042860 0.000039142 0.000023541 4 6 -0.000027412 -0.000020102 -0.000001896 5 1 -0.000004729 0.000036336 0.000003032 6 1 0.000000067 0.000029691 0.000008487 7 1 -0.000025242 0.000001434 -0.000022995 8 1 0.000015195 -0.000025444 0.000010344 9 1 -0.000037701 -0.000046042 -0.000005457 10 6 0.000003782 0.000004583 0.000002854 11 1 -0.000015537 -0.000001856 -0.000022827 12 1 -0.000009484 -0.000002241 0.000008254 13 1 0.000014863 -0.000037970 -0.000004796 14 1 0.000024290 0.000052779 -0.000011059 15 6 0.000008000 -0.000022064 0.000054469 16 1 0.000029736 0.000011795 -0.000012063 17 1 0.000026739 0.000011298 -0.000003814 18 1 -0.000007710 0.000001695 0.000025223 19 1 -0.000026451 -0.000019643 0.000034071 20 1 -0.000002893 -0.000023901 0.000011907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071164 RMS 0.000024428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075416 RMS 0.000024305 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.11D-06 DEPred=-2.95D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.8651D+00 8.4920D-02 Trust test= 1.05D+00 RLast= 2.83D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00236 0.00237 0.00314 0.00380 Eigenvalues --- 0.03383 0.03407 0.03610 0.04355 0.04677 Eigenvalues --- 0.05009 0.05180 0.05300 0.05343 0.05404 Eigenvalues --- 0.05443 0.05460 0.05503 0.08756 0.08878 Eigenvalues --- 0.12383 0.12548 0.13923 0.15849 0.16000 Eigenvalues --- 0.16000 0.16006 0.16008 0.16015 0.16168 Eigenvalues --- 0.16453 0.17604 0.18667 0.22534 0.24856 Eigenvalues --- 0.28352 0.28499 0.29134 0.30142 0.32184 Eigenvalues --- 0.34183 0.34796 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34869 0.35011 0.35244 0.36851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.28701108D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80440 -0.50904 -0.29852 -0.02339 0.02655 Iteration 1 RMS(Cart)= 0.00487153 RMS(Int)= 0.00001418 Iteration 2 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91536 -0.00004 0.00145 -0.00118 0.00027 2.91563 R2 2.89877 -0.00008 0.00065 -0.00088 -0.00023 2.89855 R3 2.07998 -0.00004 -0.00005 -0.00007 -0.00012 2.07986 R4 2.07333 0.00001 -0.00024 0.00023 -0.00001 2.07333 R5 2.91762 -0.00003 0.00039 -0.00044 -0.00005 2.91757 R6 2.90485 -0.00003 0.00033 -0.00045 -0.00012 2.90472 R7 2.08374 -0.00006 -0.00010 -0.00010 -0.00020 2.08353 R8 2.89803 -0.00006 0.00083 -0.00094 -0.00012 2.89792 R9 2.07660 0.00001 -0.00012 0.00015 0.00003 2.07663 R10 2.07963 -0.00005 -0.00004 -0.00013 -0.00017 2.07946 R11 2.07137 -0.00000 -0.00004 0.00003 -0.00001 2.07137 R12 2.07376 -0.00002 -0.00000 -0.00005 -0.00006 2.07370 R13 2.06991 0.00002 -0.00019 0.00022 0.00003 2.06995 R14 2.06915 0.00002 -0.00022 0.00024 0.00002 2.06918 R15 2.07212 0.00001 0.00002 0.00003 0.00005 2.07217 R16 2.07559 -0.00002 -0.00006 -0.00002 -0.00008 2.07550 R17 2.07133 0.00001 -0.00009 0.00013 0.00004 2.07137 R18 2.07388 -0.00002 0.00002 -0.00008 -0.00006 2.07382 R19 2.06987 0.00001 -0.00017 0.00018 0.00001 2.06988 A1 2.00542 -0.00005 0.00069 -0.00075 -0.00006 2.00536 A2 1.89765 -0.00001 -0.00050 0.00012 -0.00039 1.89727 A3 1.90463 0.00002 -0.00029 0.00044 0.00015 1.90478 A4 1.91028 0.00003 0.00021 -0.00003 0.00018 1.91045 A5 1.88926 0.00001 -0.00085 0.00068 -0.00017 1.88908 A6 1.85037 0.00000 0.00077 -0.00044 0.00033 1.85070 A7 1.95474 -0.00004 -0.00040 0.00013 -0.00027 1.95448 A8 1.95240 -0.00001 -0.00050 0.00032 -0.00018 1.95222 A9 1.87786 0.00001 0.00079 -0.00059 0.00020 1.87806 A10 1.91835 0.00004 -0.00083 0.00102 0.00019 1.91854 A11 1.87529 0.00000 0.00053 -0.00045 0.00008 1.87537 A12 1.88162 -0.00001 0.00054 -0.00053 0.00000 1.88163 A13 2.01381 -0.00007 0.00002 -0.00045 -0.00043 2.01338 A14 1.88904 0.00005 -0.00055 0.00117 0.00063 1.88967 A15 1.90124 -0.00000 0.00024 -0.00050 -0.00026 1.90097 A16 1.89361 -0.00000 -0.00081 0.00061 -0.00020 1.89342 A17 1.91168 0.00003 0.00041 -0.00036 0.00005 1.91173 A18 1.84712 0.00000 0.00074 -0.00045 0.00029 1.84741 A19 1.93397 -0.00004 0.00017 -0.00028 -0.00011 1.93387 A20 1.93890 -0.00002 -0.00053 0.00026 -0.00027 1.93863 A21 1.96038 -0.00001 0.00012 -0.00009 0.00002 1.96041 A22 1.87699 0.00003 0.00010 0.00006 0.00017 1.87716 A23 1.87190 0.00003 -0.00014 0.00026 0.00012 1.87202 A24 1.87805 0.00001 0.00030 -0.00021 0.00009 1.87814 A25 1.95763 -0.00001 0.00013 -0.00012 0.00001 1.95764 A26 1.93668 0.00002 -0.00021 0.00042 0.00021 1.93689 A27 1.93458 -0.00005 -0.00030 -0.00014 -0.00045 1.93414 A28 1.87553 0.00000 -0.00003 0.00010 0.00007 1.87560 A29 1.87902 0.00002 0.00027 -0.00018 0.00009 1.87911 A30 1.87706 0.00002 0.00017 -0.00009 0.00007 1.87713 A31 1.93493 -0.00004 -0.00052 0.00029 -0.00023 1.93470 A32 1.93897 -0.00002 -0.00013 -0.00001 -0.00014 1.93883 A33 1.95816 -0.00000 0.00043 -0.00029 0.00013 1.95829 A34 1.87674 0.00003 0.00005 0.00007 0.00012 1.87685 A35 1.87330 0.00002 -0.00019 0.00026 0.00007 1.87337 A36 1.87819 0.00001 0.00037 -0.00032 0.00006 1.87825 D1 3.02188 -0.00001 -0.00396 -0.00065 -0.00461 3.01726 D2 -1.09863 0.00000 -0.00573 0.00102 -0.00470 -1.10333 D3 0.96482 -0.00000 -0.00487 0.00019 -0.00468 0.96014 D4 -1.11408 -0.00002 -0.00359 -0.00113 -0.00472 -1.11880 D5 1.04860 -0.00000 -0.00536 0.00055 -0.00481 1.04379 D6 3.11205 -0.00001 -0.00450 -0.00029 -0.00479 3.10726 D7 0.89675 -0.00001 -0.00311 -0.00135 -0.00446 0.89230 D8 3.05944 0.00001 -0.00488 0.00033 -0.00455 3.05489 D9 -1.16030 0.00000 -0.00402 -0.00051 -0.00452 -1.16483 D10 -3.06550 -0.00001 -0.00239 -0.00159 -0.00398 -3.06947 D11 -0.97973 -0.00002 -0.00276 -0.00131 -0.00407 -0.98381 D12 1.12351 -0.00002 -0.00208 -0.00192 -0.00400 1.11951 D13 1.07723 0.00001 -0.00238 -0.00119 -0.00357 1.07367 D14 -3.12019 0.00001 -0.00275 -0.00091 -0.00366 -3.12385 D15 -1.01695 0.00001 -0.00207 -0.00152 -0.00359 -1.02054 D16 -0.93205 -0.00002 -0.00294 -0.00102 -0.00396 -0.93601 D17 1.15371 -0.00002 -0.00331 -0.00074 -0.00405 1.14966 D18 -3.02623 -0.00002 -0.00263 -0.00135 -0.00398 -3.03022 D19 -1.14313 0.00000 -0.00540 0.00139 -0.00401 -1.14714 D20 3.01535 0.00001 -0.00394 0.00001 -0.00393 3.01142 D21 1.01477 -0.00002 -0.00466 0.00019 -0.00447 1.01031 D22 2.95843 0.00001 -0.00385 0.00012 -0.00372 2.95471 D23 0.83373 0.00002 -0.00239 -0.00126 -0.00364 0.83009 D24 -1.16685 -0.00001 -0.00310 -0.00108 -0.00418 -1.17103 D25 0.91546 -0.00000 -0.00434 0.00047 -0.00387 0.91159 D26 -1.20925 0.00001 -0.00288 -0.00091 -0.00379 -1.21304 D27 3.07336 -0.00002 -0.00359 -0.00073 -0.00433 3.06903 D28 1.03667 -0.00000 -0.00287 -0.00054 -0.00341 1.03326 D29 3.13455 0.00001 -0.00297 -0.00020 -0.00317 3.13138 D30 -1.06421 0.00001 -0.00309 -0.00013 -0.00323 -1.06743 D31 -3.06355 -0.00003 -0.00436 0.00061 -0.00375 -3.06730 D32 -0.96567 -0.00002 -0.00446 0.00096 -0.00350 -0.96917 D33 1.11876 -0.00002 -0.00459 0.00102 -0.00356 1.11520 D34 -1.02453 -0.00001 -0.00388 0.00033 -0.00355 -1.02808 D35 1.07334 0.00000 -0.00398 0.00067 -0.00331 1.07004 D36 -3.12541 0.00000 -0.00410 0.00074 -0.00337 -3.12878 D37 -3.06276 -0.00003 -0.00422 -0.00101 -0.00522 -3.06798 D38 -0.97736 -0.00003 -0.00432 -0.00094 -0.00526 -0.98262 D39 1.12719 -0.00003 -0.00423 -0.00109 -0.00532 1.12187 D40 -0.94052 -0.00001 -0.00553 0.00067 -0.00486 -0.94538 D41 1.14489 -0.00001 -0.00564 0.00074 -0.00490 1.13999 D42 -3.03375 -0.00001 -0.00555 0.00059 -0.00495 -3.03871 D43 1.06803 0.00001 -0.00488 0.00028 -0.00460 1.06343 D44 -3.12975 0.00001 -0.00498 0.00034 -0.00464 -3.13439 D45 -1.02520 0.00001 -0.00489 0.00020 -0.00469 -1.02990 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.016337 0.001800 NO RMS Displacement 0.004872 0.001200 NO Predicted change in Energy=-6.386320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082598 0.082683 -0.041435 2 6 0 0.012310 0.051211 1.498207 3 6 0 1.475493 -0.020188 1.985709 4 6 0 2.223974 -1.310550 1.630186 5 1 0 3.226260 -1.314063 2.073909 6 1 0 1.691581 -2.192490 2.008239 7 1 0 2.346802 -1.435853 0.548963 8 1 0 1.480572 0.095741 3.078472 9 1 0 2.026358 0.845900 1.589062 10 6 0 -0.695416 1.255437 2.139831 11 1 0 -1.757586 1.298330 1.877359 12 1 0 -0.628137 1.213299 3.233502 13 1 0 -0.233680 2.197770 1.815650 14 1 0 -0.496760 -0.863214 1.845065 15 6 0 -1.506367 -0.019008 -0.602881 16 1 0 -1.491618 -0.064000 -1.697979 17 1 0 -2.009544 -0.924839 -0.241477 18 1 0 -2.125197 0.839282 -0.319792 19 1 0 0.389878 1.007709 -0.405367 20 1 0 0.509450 -0.743156 -0.455224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542886 0.000000 3 C 2.558817 1.543910 0.000000 4 C 3.171071 2.600629 1.533511 0.000000 5 H 4.168228 3.539051 2.178779 1.096120 0.000000 6 H 3.539109 2.848557 2.183140 1.097354 1.769516 7 H 2.925150 2.926136 2.197164 1.095368 1.764580 8 H 3.489627 2.157548 1.098907 2.151240 2.458479 9 H 2.772853 2.167065 1.100404 2.165876 2.517991 10 C 2.551239 1.537114 2.522660 3.920059 4.688946 11 H 2.822261 2.198089 3.493283 4.766568 5.630449 12 H 3.507295 2.184461 2.739294 4.132188 4.752745 13 H 2.818720 2.183803 2.805268 4.287513 4.936684 14 H 2.150613 1.102559 2.149478 2.765624 3.757195 15 C 1.533845 2.593430 3.948707 4.535429 5.589287 16 H 2.179677 3.534215 4.730245 5.141614 6.168320 17 H 2.183630 2.840259 4.233702 4.644844 5.738132 18 H 2.195936 2.914638 4.361077 5.228717 6.245382 19 H 1.100614 2.163571 2.819996 3.589110 4.425211 20 H 1.097157 2.166578 2.722880 2.758707 3.755463 6 7 8 9 10 6 H 0.000000 7 H 1.769549 0.000000 8 H 2.534941 3.081323 0.000000 9 H 3.085385 2.528020 1.754697 0.000000 10 C 4.195626 4.362223 2.638345 2.806977 0.000000 11 H 4.909146 5.107484 3.657125 3.821785 1.094960 12 H 4.299042 4.803646 2.391574 3.144123 1.096548 13 H 4.797718 4.633205 2.991973 2.643230 1.098310 14 H 2.565627 3.177049 2.520066 3.058224 2.148263 15 C 4.665709 4.263930 4.742081 4.246507 3.131186 16 H 5.329097 4.654480 5.627958 4.899868 4.135655 17 H 4.512925 4.456869 4.923877 4.772305 3.485852 18 H 5.401774 5.092126 5.010252 4.569374 2.875275 19 H 4.214404 3.272811 3.762769 2.584955 2.777997 20 H 3.093001 2.205466 3.759499 3.000869 3.490041 11 12 13 14 15 11 H 0.000000 12 H 1.766921 0.000000 13 H 1.770619 1.770617 0.000000 14 H 2.502598 2.501384 3.072409 0.000000 15 C 2.819589 4.124039 3.518967 2.779285 0.000000 16 H 3.835326 5.166875 4.363897 3.765852 1.096121 17 H 3.081465 4.307598 4.139583 2.577978 1.097420 18 H 2.274497 3.873884 3.159658 3.199516 1.095332 19 H 3.147523 3.784176 2.595763 3.057928 2.165388 20 H 3.840321 4.327646 3.789216 2.513603 2.147024 16 17 18 19 20 16 H 0.000000 17 H 1.769375 0.000000 18 H 1.765429 1.769641 0.000000 19 H 2.521792 3.085260 2.522160 0.000000 20 H 2.451523 2.534567 3.076332 1.755652 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.826301 -0.738808 0.400321 2 6 0 -0.001448 0.384703 -0.257745 3 6 0 -1.467318 0.382254 0.226896 4 6 0 -2.290108 -0.847604 -0.175747 5 1 0 -3.333837 -0.738354 0.140754 6 1 0 -2.287085 -0.985234 -1.264431 7 1 0 -1.908371 -1.769628 0.275895 8 1 0 -1.963167 1.278642 -0.170872 9 1 0 -1.481288 0.491944 1.321731 10 6 0 0.625106 1.768781 -0.024342 11 1 0 1.642691 1.834183 -0.423319 12 1 0 0.031499 2.554720 -0.506367 13 1 0 0.672176 2.000087 1.048303 14 1 0 -0.012153 0.198291 -1.344379 15 6 0 2.244890 -0.907548 -0.158080 16 1 0 2.746029 -1.766499 0.302944 17 1 0 2.224810 -1.078993 -1.241839 18 1 0 2.869877 -0.027215 0.026736 19 1 0 0.878570 -0.550603 1.483464 20 1 0 0.295715 -1.692012 0.283556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6334650 2.2153021 1.6432433 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0301988496 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= 118 RedAO= T EigKep= 3.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514812/Gau-8492.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000299 -0.000143 -0.000285 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.082991048 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0105 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 0.000018604 0.000013539 0.000052688 2 6 -0.000035056 -0.000027985 -0.000042452 3 6 0.000024784 0.000007697 -0.000006208 4 6 -0.000006351 -0.000009787 0.000014424 5 1 -0.000001902 0.000009554 0.000004464 6 1 0.000005990 0.000005110 -0.000006119 7 1 -0.000007554 -0.000001097 -0.000005278 8 1 -0.000002514 0.000000284 -0.000007326 9 1 0.000000537 0.000003883 0.000002159 10 6 0.000010583 0.000010746 0.000000912 11 1 -0.000011553 0.000004217 -0.000008827 12 1 -0.000001228 -0.000006969 -0.000014390 13 1 -0.000001418 0.000005304 0.000000619 14 1 -0.000005474 -0.000006880 -0.000004098 15 6 -0.000000629 -0.000014442 0.000013652 16 1 0.000002302 0.000002713 -0.000002084 17 1 0.000007320 0.000008290 -0.000000372 18 1 -0.000005880 0.000003796 0.000012397 19 1 -0.000001765 -0.000009737 -0.000003819 20 1 0.000011203 0.000001764 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052688 RMS 0.000013149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075545 RMS 0.000011492 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -7.97D-07 DEPred=-6.39D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.83D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00234 0.00239 0.00310 0.00376 Eigenvalues --- 0.03365 0.03405 0.03678 0.04394 0.04679 Eigenvalues --- 0.05001 0.05177 0.05313 0.05342 0.05401 Eigenvalues --- 0.05445 0.05466 0.05512 0.08761 0.08884 Eigenvalues --- 0.12437 0.12554 0.13903 0.15978 0.15997 Eigenvalues --- 0.16000 0.16007 0.16010 0.16095 0.16177 Eigenvalues --- 0.16495 0.17522 0.18668 0.22373 0.25009 Eigenvalues --- 0.28337 0.28510 0.29143 0.30439 0.32417 Eigenvalues --- 0.34143 0.34807 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34831 Eigenvalues --- 0.35026 0.35041 0.35364 0.36580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.53464426D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26808 -0.21077 -0.02189 -0.02813 -0.00753 RFO-DIIS coefs: 0.00024 Iteration 1 RMS(Cart)= 0.00184466 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91563 -0.00008 0.00018 -0.00032 -0.00014 2.91550 R2 2.89855 -0.00001 -0.00002 -0.00001 -0.00004 2.89851 R3 2.07986 -0.00001 -0.00003 -0.00001 -0.00003 2.07983 R4 2.07333 0.00000 -0.00001 0.00001 0.00001 2.07333 R5 2.91757 0.00001 0.00001 0.00002 0.00004 2.91760 R6 2.90472 0.00000 -0.00002 0.00003 0.00001 2.90473 R7 2.08353 0.00001 -0.00004 0.00005 0.00000 2.08354 R8 2.89792 -0.00001 0.00002 -0.00003 -0.00001 2.89791 R9 2.07663 -0.00001 0.00001 -0.00003 -0.00002 2.07661 R10 2.07946 0.00000 -0.00003 0.00003 -0.00001 2.07946 R11 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R12 2.07370 -0.00001 -0.00001 -0.00002 -0.00003 2.07367 R13 2.06995 0.00001 0.00000 0.00001 0.00001 2.06996 R14 2.06918 0.00001 -0.00000 0.00003 0.00002 2.06920 R15 2.07217 -0.00001 0.00002 -0.00005 -0.00004 2.07214 R16 2.07550 0.00000 -0.00002 0.00002 0.00001 2.07551 R17 2.07137 0.00000 0.00001 -0.00000 0.00001 2.07138 R18 2.07382 -0.00001 -0.00001 -0.00003 -0.00004 2.07379 R19 2.06988 0.00001 -0.00000 0.00002 0.00002 2.06990 A1 2.00536 -0.00006 0.00005 -0.00023 -0.00019 2.00517 A2 1.89727 0.00002 -0.00016 0.00016 -0.00000 1.89727 A3 1.90478 0.00002 0.00006 0.00004 0.00010 1.90487 A4 1.91045 0.00001 0.00005 0.00002 0.00007 1.91053 A5 1.88908 0.00002 -0.00008 0.00013 0.00005 1.88913 A6 1.85070 -0.00001 0.00008 -0.00010 -0.00002 1.85068 A7 1.95448 -0.00000 -0.00009 -0.00005 -0.00014 1.95434 A8 1.95222 -0.00002 -0.00012 -0.00008 -0.00020 1.95202 A9 1.87806 0.00000 0.00008 0.00000 0.00008 1.87814 A10 1.91854 0.00001 0.00007 -0.00006 0.00001 1.91855 A11 1.87537 0.00000 0.00004 0.00010 0.00014 1.87551 A12 1.88163 0.00001 0.00002 0.00011 0.00013 1.88176 A13 2.01338 -0.00001 -0.00013 0.00002 -0.00011 2.01327 A14 1.88967 0.00000 0.00016 -0.00008 0.00008 1.88975 A15 1.90097 0.00000 -0.00003 0.00004 0.00001 1.90099 A16 1.89342 0.00000 -0.00010 0.00003 -0.00007 1.89334 A17 1.91173 0.00000 0.00005 0.00004 0.00009 1.91182 A18 1.84741 -0.00000 0.00006 -0.00006 0.00001 1.84741 A19 1.93387 -0.00001 0.00004 -0.00007 -0.00003 1.93384 A20 1.93863 0.00001 -0.00011 0.00010 -0.00001 1.93862 A21 1.96041 -0.00000 0.00004 -0.00006 -0.00002 1.96039 A22 1.87716 0.00000 0.00003 0.00002 0.00005 1.87720 A23 1.87202 0.00001 -0.00001 0.00006 0.00005 1.87207 A24 1.87814 -0.00000 0.00002 -0.00005 -0.00004 1.87810 A25 1.95764 0.00000 0.00001 0.00002 0.00003 1.95767 A26 1.93689 -0.00001 0.00007 -0.00011 -0.00004 1.93685 A27 1.93414 0.00001 -0.00011 0.00011 0.00000 1.93414 A28 1.87560 0.00000 0.00000 0.00001 0.00001 1.87561 A29 1.87911 -0.00000 0.00002 -0.00003 -0.00002 1.87909 A30 1.87713 0.00000 0.00001 0.00001 0.00002 1.87715 A31 1.93470 0.00000 -0.00004 0.00008 0.00004 1.93474 A32 1.93883 -0.00000 -0.00003 -0.00002 -0.00005 1.93878 A33 1.95829 -0.00001 0.00007 -0.00008 -0.00001 1.95828 A34 1.87685 0.00000 0.00001 0.00004 0.00005 1.87690 A35 1.87337 0.00000 -0.00002 0.00004 0.00002 1.87339 A36 1.87825 0.00000 0.00002 -0.00005 -0.00004 1.87821 D1 3.01726 0.00000 -0.00173 -0.00005 -0.00178 3.01548 D2 -1.10333 0.00000 -0.00179 -0.00023 -0.00202 -1.10535 D3 0.96014 0.00000 -0.00178 -0.00014 -0.00192 0.95822 D4 -1.11880 -0.00000 -0.00175 -0.00007 -0.00182 -1.12062 D5 1.04379 -0.00000 -0.00180 -0.00025 -0.00206 1.04173 D6 3.10726 -0.00001 -0.00180 -0.00016 -0.00196 3.10530 D7 0.89230 0.00000 -0.00171 -0.00008 -0.00179 0.89051 D8 3.05489 -0.00000 -0.00176 -0.00027 -0.00203 3.05286 D9 -1.16483 -0.00000 -0.00176 -0.00017 -0.00193 -1.16676 D10 -3.06947 -0.00000 -0.00113 -0.00020 -0.00133 -3.07080 D11 -0.98381 -0.00000 -0.00116 -0.00012 -0.00127 -0.98508 D12 1.11951 -0.00001 -0.00112 -0.00026 -0.00137 1.11814 D13 1.07367 0.00000 -0.00099 -0.00026 -0.00125 1.07242 D14 -3.12385 0.00000 -0.00103 -0.00017 -0.00120 -3.12505 D15 -1.02054 -0.00000 -0.00098 -0.00031 -0.00129 -1.02183 D16 -0.93601 -0.00000 -0.00108 -0.00021 -0.00129 -0.93730 D17 1.14966 -0.00000 -0.00111 -0.00013 -0.00124 1.14842 D18 -3.03022 -0.00001 -0.00107 -0.00027 -0.00134 -3.03155 D19 -1.14714 -0.00001 -0.00190 -0.00003 -0.00193 -1.14907 D20 3.01142 -0.00001 -0.00180 -0.00002 -0.00183 3.00959 D21 1.01031 -0.00001 -0.00195 0.00007 -0.00188 1.00843 D22 2.95471 0.00001 -0.00174 0.00016 -0.00158 2.95313 D23 0.83009 0.00001 -0.00164 0.00016 -0.00148 0.82861 D24 -1.17103 0.00001 -0.00179 0.00025 -0.00153 -1.17256 D25 0.91159 -0.00000 -0.00183 0.00001 -0.00182 0.90976 D26 -1.21304 -0.00000 -0.00173 0.00001 -0.00172 -1.21476 D27 3.06903 -0.00000 -0.00188 0.00010 -0.00177 3.06726 D28 1.03326 -0.00000 -0.00125 0.00004 -0.00121 1.03204 D29 3.13138 -0.00000 -0.00119 -0.00002 -0.00121 3.13017 D30 -1.06743 -0.00000 -0.00121 -0.00001 -0.00122 -1.06865 D31 -3.06730 -0.00001 -0.00139 -0.00014 -0.00153 -3.06883 D32 -0.96917 -0.00001 -0.00134 -0.00019 -0.00152 -0.97070 D33 1.11520 -0.00001 -0.00135 -0.00018 -0.00153 1.11367 D34 -1.02808 0.00000 -0.00129 0.00001 -0.00128 -1.02937 D35 1.07004 0.00000 -0.00123 -0.00004 -0.00128 1.06876 D36 -3.12878 0.00000 -0.00125 -0.00004 -0.00128 -3.13006 D37 -3.06798 -0.00000 -0.00158 0.00033 -0.00125 -3.06924 D38 -0.98262 0.00000 -0.00159 0.00037 -0.00122 -0.98384 D39 1.12187 -0.00000 -0.00162 0.00033 -0.00129 1.12058 D40 -0.94538 -0.00000 -0.00154 0.00026 -0.00128 -0.94665 D41 1.13999 -0.00000 -0.00154 0.00030 -0.00124 1.13874 D42 -3.03871 -0.00000 -0.00158 0.00027 -0.00131 -3.04002 D43 1.06343 -0.00000 -0.00149 0.00023 -0.00126 1.06217 D44 -3.13439 0.00000 -0.00150 0.00027 -0.00123 -3.13561 D45 -1.02990 -0.00000 -0.00153 0.00023 -0.00129 -1.03119 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005527 0.001800 NO RMS Displacement 0.001845 0.001200 NO Predicted change in Energy=-7.664622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082523 0.084026 -0.041655 2 6 0 0.012426 0.051589 1.497892 3 6 0 1.475712 -0.020060 1.985108 4 6 0 2.223227 -1.311328 1.630859 5 1 0 3.226108 -1.314404 2.073237 6 1 0 1.691004 -2.192380 2.011164 7 1 0 2.344499 -1.438592 0.549681 8 1 0 1.481219 0.097055 3.077732 9 1 0 2.026962 0.845261 1.587333 10 6 0 -0.695117 1.255668 2.140008 11 1 0 -1.757005 1.299597 1.876511 12 1 0 -0.628957 1.212347 3.233680 13 1 0 -0.232393 2.198008 1.817247 14 1 0 -0.496709 -0.862979 1.844286 15 6 0 -1.506185 -0.019850 -0.602916 16 1 0 -1.491670 -0.062671 -1.698108 17 1 0 -2.007136 -0.927517 -0.243086 18 1 0 -2.126925 0.836446 -0.317938 19 1 0 0.388233 1.010181 -0.404888 20 1 0 0.511008 -0.740398 -0.456148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542814 0.000000 3 C 2.558652 1.543929 0.000000 4 C 3.171877 2.600551 1.533507 0.000000 5 H 4.168383 3.539027 2.178756 1.096119 0.000000 6 H 3.541397 2.848942 2.183118 1.097336 1.769531 7 H 2.925488 2.925458 2.197151 1.095376 1.764619 8 H 3.489417 2.157617 1.098896 2.151176 2.458833 9 H 2.771825 2.167088 1.100402 2.165939 2.517579 10 C 2.551013 1.537119 2.522692 3.919877 4.688895 11 H 2.821500 2.198127 3.493386 4.766500 5.630552 12 H 3.507067 2.184420 2.739961 4.131940 4.753170 13 H 2.819024 2.183813 2.804572 4.287219 4.935969 14 H 2.150614 1.102561 2.149601 2.764891 3.757069 15 C 1.533825 2.593199 3.948364 4.534995 5.588583 16 H 2.179691 3.534088 4.730037 5.142142 6.168250 17 H 2.183559 2.840472 4.233031 4.642731 5.736016 18 H 2.195916 2.913771 4.360804 5.228247 6.244904 19 H 1.100597 2.163493 2.820654 3.591779 4.427000 20 H 1.097159 2.166587 2.721998 2.759212 3.754869 6 7 8 9 10 6 H 0.000000 7 H 1.769515 0.000000 8 H 2.534381 3.081315 0.000000 9 H 3.085412 2.528545 1.754690 0.000000 10 C 4.195142 4.362046 2.637831 2.807775 0.000000 11 H 4.909257 5.106906 3.657203 3.822101 1.094973 12 H 4.297549 4.803412 2.391869 3.146286 1.096528 13 H 4.797142 4.633784 2.989865 2.643382 1.098314 14 H 2.565393 3.174869 2.520962 3.058272 2.148367 15 C 4.666403 4.262520 4.741879 4.246027 3.131838 16 H 5.331395 4.654235 5.627809 4.898902 4.135655 17 H 4.511958 4.452685 4.924043 4.771491 3.488097 18 H 5.401396 5.091384 5.009588 4.570001 2.875294 19 H 4.217928 3.276380 3.762587 2.584875 2.776762 20 H 3.096494 2.204735 3.759115 2.998041 3.489848 11 12 13 14 15 11 H 0.000000 12 H 1.766923 0.000000 13 H 1.770621 1.770615 0.000000 14 H 2.503222 2.500976 3.072496 0.000000 15 C 2.819824 4.123992 3.521169 2.778256 0.000000 16 H 3.834589 5.166477 4.365108 3.765501 1.096125 17 H 3.084686 4.308862 4.142896 2.577339 1.097401 18 H 2.273093 3.872880 3.162612 3.197008 1.095342 19 H 3.144931 3.783481 2.594994 3.057881 2.165410 20 H 3.840151 4.327536 3.788825 2.514461 2.147044 16 17 18 19 20 16 H 0.000000 17 H 1.769394 0.000000 18 H 1.765455 1.769609 0.000000 19 H 2.521402 3.085231 2.522650 0.000000 20 H 2.452040 2.534060 3.076398 1.755628 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.826884 -0.737913 0.401506 2 6 0 -0.001395 0.384579 -0.257461 3 6 0 -1.467202 0.381715 0.227432 4 6 0 -2.289974 -0.847774 -0.176358 5 1 0 -3.333382 -0.739430 0.141508 6 1 0 -2.288086 -0.983580 -1.265257 7 1 0 -1.907341 -1.770411 0.273286 8 1 0 -1.963181 1.278424 -0.169419 9 1 0 -1.480996 0.490384 1.322368 10 6 0 0.624586 1.769063 -0.024891 11 1 0 1.642652 1.834257 -0.422706 12 1 0 0.031372 2.554275 -0.508538 13 1 0 0.670312 2.001614 1.047547 14 1 0 -0.012028 0.197354 -1.343958 15 6 0 2.244588 -0.907893 -0.158708 16 1 0 2.746790 -1.765297 0.304049 17 1 0 2.222725 -1.082544 -1.241901 18 1 0 2.869583 -0.026784 0.022403 19 1 0 0.880730 -0.547708 1.484204 20 1 0 0.295926 -1.691222 0.287287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6323952 2.2153879 1.6434110 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0316424281 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= 118 RedAO= T EigKep= 3.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514812/Gau-8492.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000135 -0.000054 -0.000065 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.082991126 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0105 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 0.000003220 -0.000003221 0.000028659 2 6 -0.000007015 0.000005185 -0.000034406 3 6 0.000007111 -0.000009318 0.000010643 4 6 0.000000072 0.000004667 0.000003939 5 1 -0.000000761 0.000002817 0.000002128 6 1 0.000001520 0.000000321 -0.000001335 7 1 -0.000000163 -0.000000952 -0.000002865 8 1 -0.000000596 0.000003756 0.000000876 9 1 -0.000001314 0.000001298 -0.000000817 10 6 0.000001066 -0.000000143 0.000009766 11 1 -0.000004424 0.000002325 -0.000002015 12 1 -0.000001898 -0.000000559 -0.000000991 13 1 -0.000001209 -0.000002025 -0.000002074 14 1 -0.000000108 0.000001093 0.000002170 15 6 -0.000000525 -0.000003971 -0.000005256 16 1 -0.000001708 -0.000000287 0.000000375 17 1 0.000001658 -0.000000060 0.000000553 18 1 -0.000001744 0.000001821 0.000002498 19 1 0.000000490 -0.000002696 -0.000005302 20 1 0.000006328 -0.000000051 -0.000006547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034406 RMS 0.000006786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017346 RMS 0.000003250 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -7.81D-08 DEPred=-7.66D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.03D-02 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00232 0.00239 0.00306 0.00377 Eigenvalues --- 0.03357 0.03405 0.03858 0.04398 0.04678 Eigenvalues --- 0.05016 0.05198 0.05315 0.05351 0.05390 Eigenvalues --- 0.05445 0.05467 0.05495 0.08776 0.08898 Eigenvalues --- 0.12433 0.12581 0.13864 0.15890 0.15985 Eigenvalues --- 0.16000 0.16006 0.16013 0.16114 0.16205 Eigenvalues --- 0.16492 0.17728 0.18719 0.22237 0.24833 Eigenvalues --- 0.28361 0.28531 0.29238 0.30352 0.31192 Eigenvalues --- 0.34249 0.34803 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34835 Eigenvalues --- 0.35055 0.35111 0.35364 0.35652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-4.28719095D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.27184 -0.29657 -0.00766 0.01853 0.01386 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017851 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91550 -0.00002 -0.00009 0.00003 -0.00007 2.91543 R2 2.89851 0.00000 -0.00002 0.00003 0.00001 2.89852 R3 2.07983 -0.00000 -0.00001 0.00001 0.00000 2.07983 R4 2.07333 0.00001 0.00001 0.00001 0.00002 2.07335 R5 2.91760 0.00001 0.00001 0.00002 0.00003 2.91763 R6 2.90473 0.00000 0.00000 0.00001 0.00002 2.90475 R7 2.08354 -0.00000 0.00001 -0.00001 0.00000 2.08354 R8 2.89791 -0.00000 -0.00002 0.00001 -0.00001 2.89789 R9 2.07661 0.00000 -0.00000 0.00000 0.00000 2.07662 R10 2.07946 0.00000 0.00000 -0.00000 0.00000 2.07946 R11 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07136 R12 2.07367 -0.00000 -0.00001 0.00001 -0.00000 2.07366 R13 2.06996 0.00000 0.00001 0.00000 0.00001 2.06997 R14 2.06920 0.00000 0.00001 -0.00000 0.00001 2.06921 R15 2.07214 -0.00000 -0.00001 0.00001 -0.00000 2.07214 R16 2.07551 -0.00000 0.00001 -0.00001 -0.00000 2.07551 R17 2.07138 -0.00000 0.00001 -0.00001 -0.00000 2.07137 R18 2.07379 -0.00000 -0.00001 0.00001 -0.00000 2.07378 R19 2.06990 0.00000 0.00001 0.00000 0.00001 2.06991 A1 2.00517 -0.00001 -0.00006 0.00001 -0.00006 2.00512 A2 1.89727 0.00001 0.00002 0.00002 0.00004 1.89731 A3 1.90487 0.00001 0.00003 0.00004 0.00006 1.90494 A4 1.91053 0.00000 0.00001 -0.00002 -0.00002 1.91051 A5 1.88913 0.00000 0.00004 -0.00002 0.00002 1.88915 A6 1.85068 -0.00000 -0.00003 -0.00002 -0.00006 1.85063 A7 1.95434 0.00001 -0.00002 0.00006 0.00004 1.95438 A8 1.95202 0.00000 -0.00002 0.00006 0.00004 1.95206 A9 1.87814 -0.00000 -0.00002 0.00002 0.00001 1.87815 A10 1.91855 -0.00001 0.00002 -0.00006 -0.00004 1.91851 A11 1.87551 -0.00000 0.00002 -0.00004 -0.00002 1.87549 A12 1.88176 -0.00000 0.00002 -0.00006 -0.00003 1.88172 A13 2.01327 0.00000 -0.00001 0.00002 0.00001 2.01328 A14 1.88975 -0.00000 0.00002 -0.00002 0.00001 1.88976 A15 1.90099 -0.00000 -0.00001 -0.00003 -0.00004 1.90095 A16 1.89334 0.00000 0.00001 0.00002 0.00003 1.89338 A17 1.91182 -0.00000 0.00000 -0.00001 -0.00001 1.91181 A18 1.84741 0.00000 -0.00002 0.00001 -0.00001 1.84740 A19 1.93384 -0.00000 -0.00001 -0.00001 -0.00002 1.93382 A20 1.93862 0.00000 0.00002 -0.00000 0.00002 1.93864 A21 1.96039 0.00000 -0.00001 0.00002 0.00001 1.96039 A22 1.87720 0.00000 0.00001 -0.00000 0.00000 1.87721 A23 1.87207 0.00000 0.00002 -0.00000 0.00001 1.87208 A24 1.87810 -0.00000 -0.00002 0.00000 -0.00002 1.87808 A25 1.95767 0.00000 0.00001 0.00002 0.00003 1.95770 A26 1.93685 0.00000 -0.00001 0.00002 0.00001 1.93685 A27 1.93414 -0.00000 0.00002 -0.00005 -0.00003 1.93411 A28 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A29 1.87909 -0.00000 -0.00002 -0.00000 -0.00002 1.87907 A30 1.87715 0.00000 -0.00000 0.00002 0.00001 1.87716 A31 1.93474 0.00000 0.00003 0.00001 0.00004 1.93478 A32 1.93878 -0.00000 -0.00001 -0.00001 -0.00002 1.93876 A33 1.95828 -0.00000 -0.00002 0.00000 -0.00002 1.95826 A34 1.87690 -0.00000 0.00001 0.00000 0.00001 1.87691 A35 1.87339 -0.00000 0.00001 -0.00001 0.00000 1.87339 A36 1.87821 0.00000 -0.00002 0.00001 -0.00001 1.87820 D1 3.01548 0.00000 -0.00018 -0.00002 -0.00020 3.01528 D2 -1.10535 0.00000 -0.00018 -0.00001 -0.00019 -1.10554 D3 0.95822 0.00000 -0.00018 -0.00003 -0.00021 0.95801 D4 -1.12062 -0.00000 -0.00020 -0.00003 -0.00023 -1.12085 D5 1.04173 -0.00000 -0.00021 -0.00001 -0.00022 1.04152 D6 3.10530 -0.00000 -0.00020 -0.00003 -0.00023 3.10506 D7 0.89051 0.00000 -0.00021 -0.00002 -0.00024 0.89027 D8 3.05286 -0.00000 -0.00022 -0.00001 -0.00023 3.05264 D9 -1.16676 -0.00000 -0.00021 -0.00003 -0.00024 -1.16700 D10 -3.07080 -0.00000 -0.00021 -0.00001 -0.00022 -3.07102 D11 -0.98508 0.00000 -0.00018 -0.00001 -0.00019 -0.98527 D12 1.11814 -0.00000 -0.00023 -0.00000 -0.00024 1.11790 D13 1.07242 -0.00000 -0.00020 -0.00003 -0.00022 1.07219 D14 -3.12505 -0.00000 -0.00017 -0.00003 -0.00020 -3.12525 D15 -1.02183 -0.00000 -0.00022 -0.00002 -0.00024 -1.02207 D16 -0.93730 0.00000 -0.00019 0.00003 -0.00016 -0.93746 D17 1.14842 0.00000 -0.00016 0.00003 -0.00013 1.14828 D18 -3.03155 0.00000 -0.00021 0.00003 -0.00018 -3.03173 D19 -1.14907 0.00000 -0.00006 0.00003 -0.00003 -1.14910 D20 3.00959 -0.00000 -0.00009 0.00000 -0.00009 3.00951 D21 1.00843 0.00000 -0.00008 0.00001 -0.00006 1.00836 D22 2.95313 -0.00000 -0.00003 -0.00004 -0.00008 2.95305 D23 0.82861 -0.00000 -0.00007 -0.00007 -0.00014 0.82847 D24 -1.17256 -0.00000 -0.00005 -0.00007 -0.00011 -1.17267 D25 0.90976 0.00000 -0.00008 0.00008 -0.00001 0.90976 D26 -1.21476 -0.00000 -0.00011 0.00005 -0.00007 -1.21482 D27 3.06726 0.00000 -0.00009 0.00005 -0.00004 3.06722 D28 1.03204 -0.00000 -0.00016 -0.00005 -0.00022 1.03182 D29 3.13017 -0.00000 -0.00017 -0.00003 -0.00019 3.12998 D30 -1.06865 -0.00000 -0.00016 -0.00003 -0.00019 -1.06884 D31 -3.06883 0.00000 -0.00019 0.00003 -0.00016 -3.06899 D32 -0.97070 0.00000 -0.00019 0.00005 -0.00014 -0.97084 D33 1.11367 0.00000 -0.00019 0.00005 -0.00014 1.11353 D34 -1.02937 -0.00000 -0.00014 -0.00008 -0.00023 -1.02959 D35 1.06876 -0.00000 -0.00015 -0.00005 -0.00020 1.06856 D36 -3.13006 -0.00000 -0.00014 -0.00006 -0.00020 -3.13026 D37 -3.06924 -0.00000 -0.00011 0.00002 -0.00009 -3.06933 D38 -0.98384 -0.00000 -0.00010 0.00001 -0.00009 -0.98393 D39 1.12058 -0.00000 -0.00012 0.00002 -0.00010 1.12049 D40 -0.94665 0.00000 -0.00008 0.00003 -0.00004 -0.94670 D41 1.13874 0.00000 -0.00006 0.00002 -0.00004 1.13870 D42 -3.04002 0.00000 -0.00008 0.00003 -0.00005 -3.04007 D43 1.06217 0.00000 -0.00009 0.00005 -0.00004 1.06213 D44 -3.13561 0.00000 -0.00008 0.00004 -0.00004 -3.13566 D45 -1.03119 0.00000 -0.00010 0.00005 -0.00005 -1.03124 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-3.599592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5428 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5338 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5439 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5371 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1026 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1004 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0954 -DE/DX = 0.0 ! ! R14 R(10,11) 1.095 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0961 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0974 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,15) 114.8881 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.7054 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.1411 -DE/DX = 0.0 ! ! A4 A(15,1,19) 109.465 -DE/DX = 0.0 ! ! A5 A(15,1,20) 108.2393 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.0364 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9752 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.8425 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.6095 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.9249 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.4587 -DE/DX = 0.0 ! ! A12 A(10,2,14) 107.8167 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3516 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.2746 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9185 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.4806 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.5393 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.8488 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.801 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0749 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.3219 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5557 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2615 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6074 -DE/DX = 0.0 ! ! A25 A(2,10,11) 112.1664 -DE/DX = 0.0 ! ! A26 A(2,10,12) 110.9732 -DE/DX = 0.0 ! ! A27 A(2,10,13) 110.8181 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4645 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6641 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5526 -DE/DX = 0.0 ! ! A31 A(1,15,16) 110.8526 -DE/DX = 0.0 ! ! A32 A(1,15,17) 111.0838 -DE/DX = 0.0 ! ! A33 A(1,15,18) 112.2011 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.5386 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.3373 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6136 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 172.7744 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) -63.3318 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 54.9018 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -64.2069 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) 59.6869 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 177.9205 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 51.0223 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) 174.9161 -DE/DX = 0.0 ! ! D9 D(20,1,2,14) -66.8503 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -175.9438 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) -56.441 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 64.0645 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 61.445 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) -179.0521 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -58.5467 -DE/DX = 0.0 ! ! D16 D(20,1,15,16) -53.7035 -DE/DX = 0.0 ! ! D17 D(20,1,15,17) 65.7994 -DE/DX = 0.0 ! ! D18 D(20,1,15,18) -173.6952 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -65.837 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) 172.4371 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) 57.7785 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) 169.2017 -DE/DX = 0.0 ! ! D23 D(10,2,3,8) 47.4758 -DE/DX = 0.0 ! ! D24 D(10,2,3,9) -67.1828 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 52.1255 -DE/DX = 0.0 ! ! D26 D(14,2,3,8) -69.6004 -DE/DX = 0.0 ! ! D27 D(14,2,3,9) 175.741 -DE/DX = 0.0 ! ! D28 D(1,2,10,11) 59.1317 -DE/DX = 0.0 ! ! D29 D(1,2,10,12) 179.3455 -DE/DX = 0.0 ! ! D30 D(1,2,10,13) -61.2291 -DE/DX = 0.0 ! ! D31 D(3,2,10,11) -175.8308 -DE/DX = 0.0 ! ! D32 D(3,2,10,12) -55.617 -DE/DX = 0.0 ! ! D33 D(3,2,10,13) 63.8084 -DE/DX = 0.0 ! ! D34 D(14,2,10,11) -58.9783 -DE/DX = 0.0 ! ! D35 D(14,2,10,12) 61.2355 -DE/DX = 0.0 ! ! D36 D(14,2,10,13) -179.3392 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -175.8542 -DE/DX = 0.0 ! ! D38 D(2,3,4,6) -56.3697 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 64.2048 -DE/DX = 0.0 ! ! D40 D(8,3,4,5) -54.2393 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 65.2452 -DE/DX = 0.0 ! ! D42 D(8,3,4,7) -174.1803 -DE/DX = 0.0 ! ! D43 D(9,3,4,5) 60.858 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) -179.6575 -DE/DX = 0.0 ! ! D45 D(9,3,4,7) -59.083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082523 0.084026 -0.041655 2 6 0 0.012426 0.051589 1.497892 3 6 0 1.475712 -0.020060 1.985108 4 6 0 2.223227 -1.311328 1.630859 5 1 0 3.226108 -1.314404 2.073237 6 1 0 1.691004 -2.192380 2.011164 7 1 0 2.344499 -1.438592 0.549681 8 1 0 1.481219 0.097055 3.077732 9 1 0 2.026962 0.845261 1.587333 10 6 0 -0.695117 1.255668 2.140008 11 1 0 -1.757005 1.299597 1.876511 12 1 0 -0.628957 1.212347 3.233680 13 1 0 -0.232393 2.198008 1.817247 14 1 0 -0.496709 -0.862979 1.844286 15 6 0 -1.506185 -0.019850 -0.602916 16 1 0 -1.491670 -0.062671 -1.698108 17 1 0 -2.007136 -0.927517 -0.243086 18 1 0 -2.126925 0.836446 -0.317938 19 1 0 0.388233 1.010181 -0.404888 20 1 0 0.511008 -0.740398 -0.456148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542814 0.000000 3 C 2.558652 1.543929 0.000000 4 C 3.171877 2.600551 1.533507 0.000000 5 H 4.168383 3.539027 2.178756 1.096119 0.000000 6 H 3.541397 2.848942 2.183118 1.097336 1.769531 7 H 2.925488 2.925458 2.197151 1.095376 1.764619 8 H 3.489417 2.157617 1.098896 2.151176 2.458833 9 H 2.771825 2.167088 1.100402 2.165939 2.517579 10 C 2.551013 1.537119 2.522692 3.919877 4.688895 11 H 2.821500 2.198127 3.493386 4.766500 5.630552 12 H 3.507067 2.184420 2.739961 4.131940 4.753170 13 H 2.819024 2.183813 2.804572 4.287219 4.935969 14 H 2.150614 1.102561 2.149601 2.764891 3.757069 15 C 1.533825 2.593199 3.948364 4.534995 5.588583 16 H 2.179691 3.534088 4.730037 5.142142 6.168250 17 H 2.183559 2.840472 4.233031 4.642731 5.736016 18 H 2.195916 2.913771 4.360804 5.228247 6.244904 19 H 1.100597 2.163493 2.820654 3.591779 4.427000 20 H 1.097159 2.166587 2.721998 2.759212 3.754869 6 7 8 9 10 6 H 0.000000 7 H 1.769515 0.000000 8 H 2.534381 3.081315 0.000000 9 H 3.085412 2.528545 1.754690 0.000000 10 C 4.195142 4.362046 2.637831 2.807775 0.000000 11 H 4.909257 5.106906 3.657203 3.822101 1.094973 12 H 4.297549 4.803412 2.391869 3.146286 1.096528 13 H 4.797142 4.633784 2.989865 2.643382 1.098314 14 H 2.565393 3.174869 2.520962 3.058272 2.148367 15 C 4.666403 4.262520 4.741879 4.246027 3.131838 16 H 5.331395 4.654235 5.627809 4.898902 4.135655 17 H 4.511958 4.452685 4.924043 4.771491 3.488097 18 H 5.401396 5.091384 5.009588 4.570001 2.875294 19 H 4.217928 3.276380 3.762587 2.584875 2.776762 20 H 3.096494 2.204735 3.759115 2.998041 3.489848 11 12 13 14 15 11 H 0.000000 12 H 1.766923 0.000000 13 H 1.770621 1.770615 0.000000 14 H 2.503222 2.500976 3.072496 0.000000 15 C 2.819824 4.123992 3.521169 2.778256 0.000000 16 H 3.834589 5.166477 4.365108 3.765501 1.096125 17 H 3.084686 4.308862 4.142896 2.577339 1.097401 18 H 2.273093 3.872880 3.162612 3.197008 1.095342 19 H 3.144931 3.783481 2.594994 3.057881 2.165410 20 H 3.840151 4.327536 3.788825 2.514461 2.147044 16 17 18 19 20 16 H 0.000000 17 H 1.769394 0.000000 18 H 1.765455 1.769609 0.000000 19 H 2.521402 3.085231 2.522650 0.000000 20 H 2.452040 2.534060 3.076398 1.755628 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.826884 -0.737913 0.401506 2 6 0 -0.001395 0.384579 -0.257461 3 6 0 -1.467202 0.381715 0.227432 4 6 0 -2.289974 -0.847774 -0.176358 5 1 0 -3.333382 -0.739430 0.141508 6 1 0 -2.288086 -0.983580 -1.265257 7 1 0 -1.907341 -1.770411 0.273286 8 1 0 -1.963181 1.278424 -0.169419 9 1 0 -1.480996 0.490384 1.322368 10 6 0 0.624586 1.769063 -0.024891 11 1 0 1.642652 1.834257 -0.422706 12 1 0 0.031372 2.554275 -0.508538 13 1 0 0.670312 2.001614 1.047547 14 1 0 -0.012028 0.197354 -1.343958 15 6 0 2.244588 -0.907893 -0.158708 16 1 0 2.746790 -1.765297 0.304049 17 1 0 2.222725 -1.082544 -1.241901 18 1 0 2.869583 -0.026784 0.022403 19 1 0 0.880730 -0.547708 1.484204 20 1 0 0.295926 -1.691222 0.287287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6323952 2.2153879 1.6434110 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18105 -10.17463 -10.17418 -10.16987 -10.16967 Alpha occ. eigenvalues -- -10.16749 -0.80679 -0.74192 -0.70881 -0.63652 Alpha occ. eigenvalues -- -0.60384 -0.54788 -0.45844 -0.44059 -0.43415 Alpha occ. eigenvalues -- -0.41130 -0.40313 -0.37848 -0.36335 -0.35832 Alpha occ. eigenvalues -- -0.34531 -0.33709 -0.31325 -0.30583 -0.30355 Alpha virt. eigenvalues -- 0.08878 0.11000 0.12144 0.12862 0.15603 Alpha virt. eigenvalues -- 0.15686 0.16776 0.17332 0.17770 0.18353 Alpha virt. eigenvalues -- 0.18930 0.19580 0.22133 0.23113 0.25224 Alpha virt. eigenvalues -- 0.25518 0.26503 0.27831 0.28234 0.49850 Alpha virt. eigenvalues -- 0.50190 0.51380 0.52792 0.53883 0.58163 Alpha virt. eigenvalues -- 0.59719 0.62526 0.65096 0.66081 0.67776 Alpha virt. eigenvalues -- 0.69911 0.75226 0.76632 0.80224 0.83875 Alpha virt. eigenvalues -- 0.86643 0.88074 0.88340 0.89121 0.91010 Alpha virt. eigenvalues -- 0.92068 0.92352 0.92796 0.94252 0.96096 Alpha virt. eigenvalues -- 0.96719 0.97337 0.98692 1.00468 1.02616 Alpha virt. eigenvalues -- 1.03543 1.07269 1.25843 1.36146 1.41881 Alpha virt. eigenvalues -- 1.42533 1.55590 1.59008 1.61445 1.68038 Alpha virt. eigenvalues -- 1.72899 1.76655 1.83336 1.87477 1.89465 Alpha virt. eigenvalues -- 1.92120 1.95012 1.98248 2.01465 2.02031 Alpha virt. eigenvalues -- 2.02820 2.11795 2.14172 2.18573 2.27015 Alpha virt. eigenvalues -- 2.28556 2.30793 2.32069 2.34622 2.37624 Alpha virt. eigenvalues -- 2.42201 2.46385 2.52795 2.65190 2.68471 Alpha virt. eigenvalues -- 2.76740 2.78892 4.12034 4.21302 4.27226 Alpha virt. eigenvalues -- 4.39309 4.44482 4.59973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995569 0.393093 -0.042979 -0.004674 0.000152 -0.000447 2 C 0.393093 4.856082 0.390250 -0.037883 0.003951 -0.004940 3 C -0.042979 0.390250 4.992409 0.370978 -0.027515 -0.035784 4 C -0.004674 -0.037883 0.370978 5.073623 0.371031 0.376722 5 H 0.000152 0.003951 -0.027515 0.371031 0.579719 -0.031302 6 H -0.000447 -0.004940 -0.035784 0.376722 -0.031302 0.580299 7 H 0.001383 -0.004725 -0.033131 0.376724 -0.031152 -0.032966 8 H 0.005219 -0.037131 0.371195 -0.039500 -0.003805 -0.003910 9 H -0.008583 -0.038257 0.368809 -0.039161 -0.002274 0.005345 10 C -0.050297 0.376363 -0.047907 0.004394 -0.000143 0.000076 11 H -0.004765 -0.027856 0.004731 -0.000158 0.000002 -0.000001 12 H 0.005101 -0.029652 -0.005128 0.000036 -0.000006 -0.000003 13 H -0.005816 -0.034512 -0.005535 0.000012 0.000002 0.000008 14 H -0.050271 0.373776 -0.048313 -0.005189 -0.000007 0.005924 15 C 0.370251 -0.038979 0.004252 0.000098 -0.000000 -0.000028 16 H -0.027800 0.004001 -0.000136 0.000002 -0.000000 0.000000 17 H -0.036034 -0.004620 0.000076 -0.000017 -0.000000 0.000001 18 H -0.032951 -0.005105 -0.000008 -0.000003 0.000000 0.000000 19 H 0.368979 -0.038936 -0.004375 -0.000205 -0.000020 0.000055 20 H 0.373671 -0.037589 -0.006007 0.002254 -0.000126 0.000321 7 8 9 10 11 12 1 C 0.001383 0.005219 -0.008583 -0.050297 -0.004765 0.005101 2 C -0.004725 -0.037131 -0.038257 0.376363 -0.027856 -0.029652 3 C -0.033131 0.371195 0.368809 -0.047907 0.004731 -0.005128 4 C 0.376724 -0.039500 -0.039161 0.004394 -0.000158 0.000036 5 H -0.031152 -0.003805 -0.002274 -0.000143 0.000002 -0.000006 6 H -0.032966 -0.003910 0.005345 0.000076 -0.000001 -0.000003 7 H 0.572635 0.005168 -0.004597 0.000019 0.000003 0.000002 8 H 0.005168 0.617655 -0.039070 -0.005396 0.000037 0.005876 9 H -0.004597 -0.039070 0.618745 -0.003567 -0.000105 -0.000244 10 C 0.000019 -0.005396 -0.003567 5.119295 0.369185 0.369458 11 H 0.000003 0.000037 -0.000105 0.369185 0.576014 -0.030437 12 H 0.000002 0.005876 -0.000244 0.369458 -0.030437 0.581570 13 H 0.000001 -0.000271 0.004578 0.371199 -0.032164 -0.031763 14 H -0.000155 -0.003124 0.006595 -0.047301 -0.003390 -0.003182 15 C -0.000147 -0.000161 0.000028 -0.004257 0.002148 0.000070 16 H 0.000008 0.000002 0.000000 0.000117 -0.000083 0.000000 17 H 0.000012 0.000001 0.000011 -0.000563 0.000394 -0.000027 18 H 0.000001 -0.000000 -0.000001 0.002341 0.002873 -0.000120 19 H 0.000226 -0.000051 0.005750 -0.008108 -0.000053 -0.000027 20 H 0.004546 0.000030 -0.000146 0.005639 -0.000038 -0.000175 13 14 15 16 17 18 1 C -0.005816 -0.050271 0.370251 -0.027800 -0.036034 -0.032951 2 C -0.034512 0.373776 -0.038979 0.004001 -0.004620 -0.005105 3 C -0.005535 -0.048313 0.004252 -0.000136 0.000076 -0.000008 4 C 0.000012 -0.005189 0.000098 0.000002 -0.000017 -0.000003 5 H 0.000002 -0.000007 -0.000000 -0.000000 -0.000000 0.000000 6 H 0.000008 0.005924 -0.000028 0.000000 0.000001 0.000000 7 H 0.000001 -0.000155 -0.000147 0.000008 0.000012 0.000001 8 H -0.000271 -0.003124 -0.000161 0.000002 0.000001 -0.000000 9 H 0.004578 0.006595 0.000028 0.000000 0.000011 -0.000001 10 C 0.371199 -0.047301 -0.004257 0.000117 -0.000563 0.002341 11 H -0.032164 -0.003390 0.002148 -0.000083 0.000394 0.002873 12 H -0.031763 -0.003182 0.000070 0.000000 -0.000027 -0.000120 13 H 0.585335 0.005936 -0.000302 -0.000023 0.000079 0.000281 14 H 0.005936 0.651454 -0.005103 -0.000016 0.005838 -0.000209 15 C -0.000302 -0.005103 5.072723 0.371572 0.376639 0.377839 16 H -0.000023 -0.000016 0.371572 0.580137 -0.031381 -0.031501 17 H 0.000079 0.005838 0.376639 -0.031381 0.580646 -0.033012 18 H 0.000281 -0.000209 0.377839 -0.031501 -0.033012 0.573666 19 H 0.005788 0.006680 -0.039602 -0.002201 0.005347 -0.004709 20 H -0.000013 -0.003430 -0.038969 -0.003602 -0.003853 0.005058 19 20 1 C 0.368979 0.373671 2 C -0.038936 -0.037589 3 C -0.004375 -0.006007 4 C -0.000205 0.002254 5 H -0.000020 -0.000126 6 H 0.000055 0.000321 7 H 0.000226 0.004546 8 H -0.000051 0.000030 9 H 0.005750 -0.000146 10 C -0.008108 0.005639 11 H -0.000053 -0.000038 12 H -0.000027 -0.000175 13 H 0.005788 -0.000013 14 H 0.006680 -0.003430 15 C -0.039602 -0.038969 16 H -0.002201 -0.003602 17 H 0.005347 -0.003853 18 H -0.004709 0.005058 19 H 0.619276 -0.038946 20 H -0.038946 0.608344 Mulliken charges: 1 1 C -0.248801 2 C -0.057331 3 C -0.245882 4 C -0.449085 5 H 0.141493 6 H 0.140629 7 H 0.146146 8 H 0.127236 9 H 0.126144 10 C -0.450546 11 H 0.143663 12 H 0.138651 13 H 0.137178 14 H 0.113487 15 C -0.448072 16 H 0.140903 17 H 0.140464 18 H 0.145561 19 H 0.125132 20 H 0.133029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009359 2 C 0.056156 3 C 0.007499 4 C -0.020817 10 C -0.031053 15 C -0.021144 Electronic spatial extent (au): = 826.7898 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0400 Y= -0.0259 Z= -0.0122 Tot= 0.0492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8609 YY= -41.7600 ZZ= -41.1972 XY= -0.1979 XZ= 0.1089 YZ= -0.1491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2548 YY= -0.1540 ZZ= 0.4088 XY= -0.1979 XZ= 0.1089 YZ= -0.1491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0354 YYY= -1.4833 ZZZ= -0.1920 XYY= 0.0499 XXY= 1.2561 XXZ= 0.5386 XZZ= -0.0555 YZZ= 0.0765 YYZ= -0.0765 XYZ= 0.1815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.6621 YYYY= -346.1693 ZZZZ= -99.8358 XXXY= 0.3946 XXXZ= -0.4896 YYYX= -4.8304 YYYZ= -3.4847 ZZZX= 0.4566 ZZZY= 2.2488 XXYY= -174.6974 XXZZ= -134.1042 YYZZ= -74.5758 XXYZ= -2.3875 YYXZ= 1.1459 ZZXY= -0.2545 N-N= 2.560316424281D+02 E-N=-1.058986077654D+03 KE= 2.346250714034D+02 B after Tr= 0.008784 -0.012600 0.011251 Rot= 0.999998 0.000893 0.001004 -0.001557 Ang= 0.24 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 H,3,B8,2,A7,1,D6,0 C,2,B9,3,A8,4,D7,0 H,10,B10,2,A9,3,D8,0 H,10,B11,2,A10,3,D9,0 H,10,B12,2,A11,3,D10,0 H,2,B13,3,A12,4,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.54281352 B2=1.54392924 B3=1.53350722 B4=1.09611946 B5=1.09733633 B6=1.09537564 B7=1.09889606 B8=1.10040168 B9=1.53711948 B10=1.09497294 B11=1.09652826 B12=1.09831384 B13=1.10256124 B14=1.53382479 B15=1.09612516 B16=1.09740051 B17=1.09534168 B18=1.1005966 B19=1.09715944 A1=111.97517623 A2=115.35159807 A3=110.80097609 A4=111.07493602 A5=112.32187986 A6=108.27461829 A7=108.91848062 A8=109.92492627 A9=112.16635623 A10=110.97315864 A11=110.81809936 A12=107.45866516 A13=114.88805205 A14=110.85261106 A15=111.08384639 A16=112.2011268 A17=108.70544748 A18=109.14113319 D1=-65.83702461 D2=-175.85424421 D3=-56.36971271 D4=64.20478332 D5=172.43708905 D6=57.77850381 D7=169.20166111 D8=-175.83079073 D9=-55.61696234 D10=63.80838253 D11=52.12547855 D12=172.77439245 D13=-175.94383994 D14=-56.44100949 D15=64.06446199 D16=-64.20690198 D17=51.0223074 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H14\BESSELMAN\03-Sep-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H14 3-methylpentane 1\\0,1\C,-0.0825231626,0.0840263931,-0.0416550278\C,0.0124260631,0.05 15890153,1.4978923183\C,1.4757115583,-0.0200602853,1.9851083236\C,2.22 32271209,-1.3113279676,1.6308589022\H,3.2261080035,-1.3144037688,2.073 2369468\H,1.6910037567,-2.192380261,2.0111642751\H,2.3444986593,-1.438 5922838,0.5496813976\H,1.4812190473,0.0970545082,3.0777319243\H,2.0269 624434,0.8452612892,1.5873333997\C,-0.6951174498,1.2556681021,2.140007 604\H,-1.7570050549,1.2995971603,1.8765105697\H,-0.6289568506,1.212346 7011,3.2336804356\H,-0.232392709,2.1980080004,1.817246679\H,-0.4967088 588,-0.8629788355,1.844285982\C,-1.5061854526,-0.0198501856,-0.6029159 399\H,-1.4916699413,-0.0626706335,-1.6981081935\H,-2.0071360484,-0.927 5167329,-0.2430856694\H,-2.1269246205,0.8364462901,-0.3179376484\H,0.3 882333463,1.0101812798,-0.4048881678\H,0.5110078581,-0.7403978908,-0.4 561479305\\Version=ES64L-G16RevC.01\State=1-A\HF=-237.0829911\RMSD=9.7 41e-09\RMSF=6.786e-06\Dipole=0.0128455,-0.0143513,0.0020011\Quadrupole =-0.152667,-0.0141496,0.1668167,0.2064823,-0.0938704,-0.1845636\PG=C01 [X(C6H14)]\\@ The archive entry for this job was punched. THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 18 minutes 24.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 34.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 18:28:01 2020. 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-13362/514812/Gau-8492.chk" ----------------------- C6H14 3-methylpentane 1 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0825231626,0.0840263931,-0.0416550278 C,0,0.0124260631,0.0515890153,1.4978923183 C,0,1.4757115583,-0.0200602853,1.9851083236 C,0,2.2232271209,-1.3113279676,1.6308589022 H,0,3.2261080035,-1.3144037688,2.0732369468 H,0,1.6910037567,-2.192380261,2.0111642751 H,0,2.3444986593,-1.4385922838,0.5496813976 H,0,1.4812190473,0.0970545082,3.0777319243 H,0,2.0269624434,0.8452612892,1.5873333997 C,0,-0.6951174498,1.2556681021,2.140007604 H,0,-1.7570050549,1.2995971603,1.8765105697 H,0,-0.6289568506,1.2123467011,3.2336804356 H,0,-0.232392709,2.1980080004,1.817246679 H,0,-0.4967088588,-0.8629788355,1.844285982 C,0,-1.5061854526,-0.0198501856,-0.6029159399 H,0,-1.4916699413,-0.0626706335,-1.6981081935 H,0,-2.0071360484,-0.9275167329,-0.2430856694 H,0,-2.1269246205,0.8364462901,-0.3179376484 H,0,0.3882333463,1.0101812798,-0.4048881678 H,0,0.5110078581,-0.7403978908,-0.4561479305 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5428 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5338 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5439 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.5371 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1026 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5335 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.1004 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0973 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0954 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.095 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0965 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0974 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 114.8881 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.7054 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.1411 calculate D2E/DX2 analytically ! ! A4 A(15,1,19) 109.465 calculate D2E/DX2 analytically ! ! A5 A(15,1,20) 108.2393 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.0364 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9752 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 111.8425 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 107.6095 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.9249 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.4587 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 107.8167 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.3516 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.2746 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 108.9185 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.4806 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.5393 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.8488 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.801 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.0749 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.3219 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.5557 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.2615 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.6074 calculate D2E/DX2 analytically ! ! A25 A(2,10,11) 112.1664 calculate D2E/DX2 analytically ! ! A26 A(2,10,12) 110.9732 calculate D2E/DX2 analytically ! ! A27 A(2,10,13) 110.8181 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 107.4645 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 107.6641 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 107.5526 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 110.8526 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 111.0838 calculate D2E/DX2 analytically ! ! A33 A(1,15,18) 112.2011 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.5386 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.3373 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.6136 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 172.7744 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,10) -63.3318 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 54.9018 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -64.2069 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,10) 59.6869 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 177.9205 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 51.0223 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,10) 174.9161 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,14) -66.8503 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) -175.9438 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,17) -56.441 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,18) 64.0645 calculate D2E/DX2 analytically ! ! D13 D(19,1,15,16) 61.445 calculate D2E/DX2 analytically ! ! D14 D(19,1,15,17) -179.0521 calculate D2E/DX2 analytically ! ! D15 D(19,1,15,18) -58.5467 calculate D2E/DX2 analytically ! ! D16 D(20,1,15,16) -53.7035 calculate D2E/DX2 analytically ! ! D17 D(20,1,15,17) 65.7994 calculate D2E/DX2 analytically ! ! D18 D(20,1,15,18) -173.6952 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -65.837 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) 172.4371 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,9) 57.7785 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,4) 169.2017 calculate D2E/DX2 analytically ! ! D23 D(10,2,3,8) 47.4758 calculate D2E/DX2 analytically ! ! D24 D(10,2,3,9) -67.1828 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 52.1255 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,8) -69.6004 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,9) 175.741 calculate D2E/DX2 analytically ! ! D28 D(1,2,10,11) 59.1317 calculate D2E/DX2 analytically ! ! D29 D(1,2,10,12) 179.3455 calculate D2E/DX2 analytically ! ! D30 D(1,2,10,13) -61.2291 calculate D2E/DX2 analytically ! ! D31 D(3,2,10,11) -175.8308 calculate D2E/DX2 analytically ! ! D32 D(3,2,10,12) -55.617 calculate D2E/DX2 analytically ! ! D33 D(3,2,10,13) 63.8084 calculate D2E/DX2 analytically ! ! D34 D(14,2,10,11) -58.9783 calculate D2E/DX2 analytically ! ! D35 D(14,2,10,12) 61.2355 calculate D2E/DX2 analytically ! ! D36 D(14,2,10,13) -179.3392 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -175.8542 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,6) -56.3697 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,7) 64.2048 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,5) -54.2393 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,6) 65.2452 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,7) -174.1803 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,5) 60.858 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) -179.6575 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,7) -59.083 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 -0.082523 0.084026 -0.041655 2 6 0 0.012426 0.051589 1.497892 3 6 0 1.475712 -0.020060 1.985108 4 6 0 2.223227 -1.311328 1.630859 5 1 0 3.226108 -1.314404 2.073237 6 1 0 1.691004 -2.192380 2.011164 7 1 0 2.344499 -1.438592 0.549681 8 1 0 1.481219 0.097055 3.077732 9 1 0 2.026962 0.845261 1.587333 10 6 0 -0.695117 1.255668 2.140008 11 1 0 -1.757005 1.299597 1.876511 12 1 0 -0.628957 1.212347 3.233680 13 1 0 -0.232393 2.198008 1.817247 14 1 0 -0.496709 -0.862979 1.844286 15 6 0 -1.506185 -0.019850 -0.602916 16 1 0 -1.491670 -0.062671 -1.698108 17 1 0 -2.007136 -0.927517 -0.243086 18 1 0 -2.126925 0.836446 -0.317938 19 1 0 0.388233 1.010181 -0.404888 20 1 0 0.511008 -0.740398 -0.456148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542814 0.000000 3 C 2.558652 1.543929 0.000000 4 C 3.171877 2.600551 1.533507 0.000000 5 H 4.168383 3.539027 2.178756 1.096119 0.000000 6 H 3.541397 2.848942 2.183118 1.097336 1.769531 7 H 2.925488 2.925458 2.197151 1.095376 1.764619 8 H 3.489417 2.157617 1.098896 2.151176 2.458833 9 H 2.771825 2.167088 1.100402 2.165939 2.517579 10 C 2.551013 1.537119 2.522692 3.919877 4.688895 11 H 2.821500 2.198127 3.493386 4.766500 5.630552 12 H 3.507067 2.184420 2.739961 4.131940 4.753170 13 H 2.819024 2.183813 2.804572 4.287219 4.935969 14 H 2.150614 1.102561 2.149601 2.764891 3.757069 15 C 1.533825 2.593199 3.948364 4.534995 5.588583 16 H 2.179691 3.534088 4.730037 5.142142 6.168250 17 H 2.183559 2.840472 4.233031 4.642731 5.736016 18 H 2.195916 2.913771 4.360804 5.228247 6.244904 19 H 1.100597 2.163493 2.820654 3.591779 4.427000 20 H 1.097159 2.166587 2.721998 2.759212 3.754869 6 7 8 9 10 6 H 0.000000 7 H 1.769515 0.000000 8 H 2.534381 3.081315 0.000000 9 H 3.085412 2.528545 1.754690 0.000000 10 C 4.195142 4.362046 2.637831 2.807775 0.000000 11 H 4.909257 5.106906 3.657203 3.822101 1.094973 12 H 4.297549 4.803412 2.391869 3.146286 1.096528 13 H 4.797142 4.633784 2.989865 2.643382 1.098314 14 H 2.565393 3.174869 2.520962 3.058272 2.148367 15 C 4.666403 4.262520 4.741879 4.246027 3.131838 16 H 5.331395 4.654235 5.627809 4.898902 4.135655 17 H 4.511958 4.452685 4.924043 4.771491 3.488097 18 H 5.401396 5.091384 5.009588 4.570001 2.875294 19 H 4.217928 3.276380 3.762587 2.584875 2.776762 20 H 3.096494 2.204735 3.759115 2.998041 3.489848 11 12 13 14 15 11 H 0.000000 12 H 1.766923 0.000000 13 H 1.770621 1.770615 0.000000 14 H 2.503222 2.500976 3.072496 0.000000 15 C 2.819824 4.123992 3.521169 2.778256 0.000000 16 H 3.834589 5.166477 4.365108 3.765501 1.096125 17 H 3.084686 4.308862 4.142896 2.577339 1.097401 18 H 2.273093 3.872880 3.162612 3.197008 1.095342 19 H 3.144931 3.783481 2.594994 3.057881 2.165410 20 H 3.840151 4.327536 3.788825 2.514461 2.147044 16 17 18 19 20 16 H 0.000000 17 H 1.769394 0.000000 18 H 1.765455 1.769609 0.000000 19 H 2.521402 3.085231 2.522650 0.000000 20 H 2.452040 2.534060 3.076398 1.755628 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] 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 0.826884 -0.737913 0.401506 2 6 0 -0.001395 0.384579 -0.257461 3 6 0 -1.467202 0.381715 0.227432 4 6 0 -2.289974 -0.847774 -0.176358 5 1 0 -3.333382 -0.739430 0.141508 6 1 0 -2.288086 -0.983580 -1.265257 7 1 0 -1.907341 -1.770411 0.273286 8 1 0 -1.963181 1.278424 -0.169419 9 1 0 -1.480996 0.490384 1.322368 10 6 0 0.624586 1.769063 -0.024891 11 1 0 1.642652 1.834257 -0.422706 12 1 0 0.031372 2.554275 -0.508538 13 1 0 0.670312 2.001614 1.047547 14 1 0 -0.012028 0.197354 -1.343958 15 6 0 2.244588 -0.907893 -0.158708 16 1 0 2.746790 -1.765297 0.304049 17 1 0 2.222725 -1.082544 -1.241901 18 1 0 2.869583 -0.026784 0.022403 19 1 0 0.880730 -0.547708 1.484204 20 1 0 0.295926 -1.691222 0.287287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6323952 2.2153879 1.6434110 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0316424281 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= 118 RedAO= T EigKep= 3.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514812/Gau-8492.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.082991126 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 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=35954524. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.69D-15 1.59D-09 XBig12= 3.80D+01 2.81D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.69D-15 1.59D-09 XBig12= 1.13D+00 2.43D-01. 60 vectors produced by pass 2 Test12= 3.69D-15 1.59D-09 XBig12= 4.00D-03 9.69D-03. 60 vectors produced by pass 3 Test12= 3.69D-15 1.59D-09 XBig12= 5.90D-06 4.85D-04. 60 vectors produced by pass 4 Test12= 3.69D-15 1.59D-09 XBig12= 2.88D-09 8.24D-06. 15 vectors produced by pass 5 Test12= 3.69D-15 1.59D-09 XBig12= 1.04D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 3.69D-15 1.59D-09 XBig12= 3.98D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 317 with 63 vectors. Isotropic polarizability for W= 0.000000 64.78 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18105 -10.17463 -10.17418 -10.16987 -10.16967 Alpha occ. eigenvalues -- -10.16749 -0.80679 -0.74192 -0.70881 -0.63652 Alpha occ. eigenvalues -- -0.60384 -0.54788 -0.45844 -0.44059 -0.43415 Alpha occ. eigenvalues -- -0.41130 -0.40313 -0.37848 -0.36335 -0.35832 Alpha occ. eigenvalues -- -0.34531 -0.33709 -0.31325 -0.30583 -0.30355 Alpha virt. eigenvalues -- 0.08878 0.11000 0.12144 0.12862 0.15603 Alpha virt. eigenvalues -- 0.15686 0.16776 0.17332 0.17770 0.18353 Alpha virt. eigenvalues -- 0.18930 0.19580 0.22133 0.23113 0.25224 Alpha virt. eigenvalues -- 0.25518 0.26503 0.27831 0.28234 0.49850 Alpha virt. eigenvalues -- 0.50190 0.51380 0.52792 0.53883 0.58163 Alpha virt. eigenvalues -- 0.59719 0.62526 0.65096 0.66081 0.67776 Alpha virt. eigenvalues -- 0.69911 0.75226 0.76632 0.80224 0.83875 Alpha virt. eigenvalues -- 0.86643 0.88074 0.88340 0.89121 0.91010 Alpha virt. eigenvalues -- 0.92068 0.92352 0.92796 0.94252 0.96096 Alpha virt. eigenvalues -- 0.96719 0.97337 0.98692 1.00468 1.02616 Alpha virt. eigenvalues -- 1.03543 1.07269 1.25843 1.36146 1.41881 Alpha virt. eigenvalues -- 1.42533 1.55590 1.59008 1.61445 1.68038 Alpha virt. eigenvalues -- 1.72899 1.76655 1.83336 1.87477 1.89465 Alpha virt. eigenvalues -- 1.92120 1.95012 1.98248 2.01465 2.02031 Alpha virt. eigenvalues -- 2.02820 2.11795 2.14172 2.18573 2.27015 Alpha virt. eigenvalues -- 2.28556 2.30793 2.32069 2.34622 2.37624 Alpha virt. eigenvalues -- 2.42201 2.46385 2.52795 2.65190 2.68471 Alpha virt. eigenvalues -- 2.76740 2.78892 4.12034 4.21302 4.27226 Alpha virt. eigenvalues -- 4.39309 4.44482 4.59973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995569 0.393093 -0.042979 -0.004674 0.000152 -0.000447 2 C 0.393093 4.856082 0.390250 -0.037883 0.003951 -0.004940 3 C -0.042979 0.390250 4.992408 0.370978 -0.027515 -0.035784 4 C -0.004674 -0.037883 0.370978 5.073623 0.371031 0.376722 5 H 0.000152 0.003951 -0.027515 0.371031 0.579719 -0.031302 6 H -0.000447 -0.004940 -0.035784 0.376722 -0.031302 0.580299 7 H 0.001383 -0.004725 -0.033131 0.376724 -0.031152 -0.032966 8 H 0.005219 -0.037131 0.371195 -0.039500 -0.003805 -0.003910 9 H -0.008583 -0.038257 0.368809 -0.039161 -0.002274 0.005345 10 C -0.050297 0.376363 -0.047907 0.004394 -0.000143 0.000076 11 H -0.004765 -0.027856 0.004731 -0.000158 0.000002 -0.000001 12 H 0.005101 -0.029652 -0.005128 0.000036 -0.000006 -0.000003 13 H -0.005816 -0.034512 -0.005535 0.000012 0.000002 0.000008 14 H -0.050271 0.373776 -0.048313 -0.005189 -0.000007 0.005924 15 C 0.370251 -0.038979 0.004252 0.000098 -0.000000 -0.000028 16 H -0.027800 0.004001 -0.000136 0.000002 -0.000000 0.000000 17 H -0.036034 -0.004620 0.000076 -0.000017 -0.000000 0.000001 18 H -0.032951 -0.005105 -0.000008 -0.000003 0.000000 0.000000 19 H 0.368979 -0.038936 -0.004375 -0.000205 -0.000020 0.000055 20 H 0.373671 -0.037589 -0.006007 0.002254 -0.000126 0.000321 7 8 9 10 11 12 1 C 0.001383 0.005219 -0.008583 -0.050297 -0.004765 0.005101 2 C -0.004725 -0.037131 -0.038257 0.376363 -0.027856 -0.029652 3 C -0.033131 0.371195 0.368809 -0.047907 0.004731 -0.005128 4 C 0.376724 -0.039500 -0.039161 0.004394 -0.000158 0.000036 5 H -0.031152 -0.003805 -0.002274 -0.000143 0.000002 -0.000006 6 H -0.032966 -0.003910 0.005345 0.000076 -0.000001 -0.000003 7 H 0.572635 0.005168 -0.004597 0.000019 0.000003 0.000002 8 H 0.005168 0.617655 -0.039070 -0.005396 0.000037 0.005876 9 H -0.004597 -0.039070 0.618745 -0.003567 -0.000105 -0.000244 10 C 0.000019 -0.005396 -0.003567 5.119295 0.369185 0.369458 11 H 0.000003 0.000037 -0.000105 0.369185 0.576014 -0.030437 12 H 0.000002 0.005876 -0.000244 0.369458 -0.030437 0.581570 13 H 0.000001 -0.000271 0.004578 0.371199 -0.032164 -0.031763 14 H -0.000155 -0.003124 0.006595 -0.047301 -0.003390 -0.003182 15 C -0.000147 -0.000161 0.000028 -0.004257 0.002148 0.000070 16 H 0.000008 0.000002 0.000000 0.000117 -0.000083 0.000000 17 H 0.000012 0.000001 0.000011 -0.000563 0.000394 -0.000027 18 H 0.000001 -0.000000 -0.000001 0.002341 0.002873 -0.000120 19 H 0.000226 -0.000051 0.005750 -0.008108 -0.000053 -0.000027 20 H 0.004546 0.000030 -0.000146 0.005639 -0.000038 -0.000175 13 14 15 16 17 18 1 C -0.005816 -0.050271 0.370251 -0.027800 -0.036034 -0.032951 2 C -0.034512 0.373776 -0.038979 0.004001 -0.004620 -0.005105 3 C -0.005535 -0.048313 0.004252 -0.000136 0.000076 -0.000008 4 C 0.000012 -0.005189 0.000098 0.000002 -0.000017 -0.000003 5 H 0.000002 -0.000007 -0.000000 -0.000000 -0.000000 0.000000 6 H 0.000008 0.005924 -0.000028 0.000000 0.000001 0.000000 7 H 0.000001 -0.000155 -0.000147 0.000008 0.000012 0.000001 8 H -0.000271 -0.003124 -0.000161 0.000002 0.000001 -0.000000 9 H 0.004578 0.006595 0.000028 0.000000 0.000011 -0.000001 10 C 0.371199 -0.047301 -0.004257 0.000117 -0.000563 0.002341 11 H -0.032164 -0.003390 0.002148 -0.000083 0.000394 0.002873 12 H -0.031763 -0.003182 0.000070 0.000000 -0.000027 -0.000120 13 H 0.585335 0.005936 -0.000302 -0.000023 0.000079 0.000281 14 H 0.005936 0.651454 -0.005103 -0.000016 0.005838 -0.000209 15 C -0.000302 -0.005103 5.072723 0.371572 0.376639 0.377839 16 H -0.000023 -0.000016 0.371572 0.580137 -0.031381 -0.031501 17 H 0.000079 0.005838 0.376639 -0.031381 0.580646 -0.033012 18 H 0.000281 -0.000209 0.377839 -0.031501 -0.033012 0.573666 19 H 0.005788 0.006680 -0.039602 -0.002201 0.005347 -0.004709 20 H -0.000013 -0.003430 -0.038969 -0.003602 -0.003853 0.005058 19 20 1 C 0.368979 0.373671 2 C -0.038936 -0.037589 3 C -0.004375 -0.006007 4 C -0.000205 0.002254 5 H -0.000020 -0.000126 6 H 0.000055 0.000321 7 H 0.000226 0.004546 8 H -0.000051 0.000030 9 H 0.005750 -0.000146 10 C -0.008108 0.005639 11 H -0.000053 -0.000038 12 H -0.000027 -0.000175 13 H 0.005788 -0.000013 14 H 0.006680 -0.003430 15 C -0.039602 -0.038969 16 H -0.002201 -0.003602 17 H 0.005347 -0.003853 18 H -0.004709 0.005058 19 H 0.619276 -0.038945 20 H -0.038945 0.608344 Mulliken charges: 1 1 C -0.248801 2 C -0.057331 3 C -0.245882 4 C -0.449085 5 H 0.141493 6 H 0.140629 7 H 0.146146 8 H 0.127236 9 H 0.126144 10 C -0.450546 11 H 0.143663 12 H 0.138651 13 H 0.137178 14 H 0.113487 15 C -0.448072 16 H 0.140903 17 H 0.140464 18 H 0.145561 19 H 0.125132 20 H 0.133029 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009360 2 C 0.056156 3 C 0.007499 4 C -0.020817 10 C -0.031053 15 C -0.021144 APT charges: 1 1 C 0.110791 2 C 0.121195 3 C 0.125390 4 C 0.075546 5 H -0.039193 6 H -0.029321 7 H -0.022091 8 H -0.065916 9 H -0.054853 10 C 0.062313 11 H -0.029271 12 H -0.031795 13 H -0.026975 14 H -0.078986 15 C 0.085823 16 H -0.039974 17 H -0.029941 18 H -0.025879 19 H -0.055886 20 H -0.050977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003929 2 C 0.042209 3 C 0.004622 4 C -0.015059 10 C -0.025729 15 C -0.009971 Electronic spatial extent (au): = 826.7898 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0400 Y= -0.0259 Z= -0.0122 Tot= 0.0492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8609 YY= -41.7600 ZZ= -41.1972 XY= -0.1979 XZ= 0.1089 YZ= -0.1491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2548 YY= -0.1540 ZZ= 0.4088 XY= -0.1979 XZ= 0.1089 YZ= -0.1491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0354 YYY= -1.4833 ZZZ= -0.1920 XYY= 0.0499 XXY= 1.2561 XXZ= 0.5386 XZZ= -0.0555 YZZ= 0.0765 YYZ= -0.0764 XYZ= 0.1815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.6620 YYYY= -346.1693 ZZZZ= -99.8358 XXXY= 0.3946 XXXZ= -0.4896 YYYX= -4.8304 YYYZ= -3.4847 ZZZX= 0.4566 ZZZY= 2.2488 XXYY= -174.6974 XXZZ= -134.1042 YYZZ= -74.5758 XXYZ= -2.3875 YYXZ= 1.1459 ZZXY= -0.2546 N-N= 2.560316424281D+02 E-N=-1.058986080122D+03 KE= 2.346250720786D+02 Exact polarizability: 71.456 -0.303 64.663 0.044 -0.083 58.230 Approx polarizability: 85.660 -0.675 84.789 0.353 -0.142 85.956 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 --- -5.9056 -0.0005 0.0002 0.0007 1.6999 3.8341 Low frequencies --- 62.0201 103.0556 215.9280 Diagonal vibrational polarizability: 0.9503063 0.8835641 0.9724148 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 -- 62.0158 103.0546 215.9279 Red. masses -- 1.6988 1.7556 1.1339 Frc consts -- 0.0038 0.0110 0.0311 IR Inten -- 0.0057 0.0151 0.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.12 -0.02 0.03 0.01 -0.02 0.01 0.02 2 6 0.01 0.00 0.05 0.02 0.05 0.00 -0.02 0.01 0.02 3 6 0.01 -0.04 0.05 -0.02 0.05 -0.11 -0.02 -0.00 0.04 4 6 0.01 0.01 -0.11 0.09 -0.08 0.06 0.04 -0.01 -0.04 5 1 0.03 -0.07 -0.03 0.02 -0.01 -0.18 -0.02 0.00 -0.24 6 1 -0.05 0.21 -0.14 0.31 -0.39 0.10 0.23 -0.06 -0.04 7 1 0.06 -0.06 -0.30 0.01 0.05 0.40 -0.05 0.00 0.07 8 1 0.01 0.01 0.16 -0.03 -0.06 -0.32 -0.03 -0.00 0.05 9 1 0.01 -0.18 0.06 -0.12 0.25 -0.13 -0.04 -0.04 0.04 10 6 -0.04 0.04 -0.02 -0.00 0.05 0.11 0.05 -0.01 -0.02 11 1 -0.01 0.03 0.07 0.04 0.06 0.21 -0.14 0.07 -0.49 12 1 -0.02 -0.02 -0.14 0.05 0.06 0.08 -0.19 0.06 0.38 13 1 -0.14 0.13 -0.03 -0.11 0.01 0.12 0.55 -0.19 -0.01 14 1 0.02 -0.06 0.06 0.09 0.09 -0.00 -0.06 -0.00 0.03 15 6 -0.04 -0.09 -0.08 -0.07 -0.08 -0.08 -0.03 0.02 0.00 16 1 0.03 0.02 0.05 -0.06 -0.05 -0.03 0.03 0.10 0.09 17 1 -0.23 -0.36 -0.03 -0.16 -0.20 -0.06 -0.05 -0.11 0.02 18 1 0.00 -0.05 -0.41 -0.02 -0.08 -0.23 -0.08 0.07 -0.12 19 1 0.24 0.27 0.08 0.06 0.07 0.00 -0.01 0.03 0.01 20 1 -0.00 0.08 0.37 -0.07 0.06 0.08 -0.02 0.01 0.04 4 5 6 A A A Frequencies -- 217.3666 229.1794 259.3750 Red. masses -- 1.2233 1.6842 1.5425 Frc consts -- 0.0341 0.0521 0.0611 IR Inten -- 0.0129 0.0138 0.0631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.08 0.03 -0.03 -0.03 -0.02 -0.10 2 6 -0.01 -0.01 0.06 -0.01 0.08 -0.03 -0.01 0.05 -0.02 3 6 -0.01 -0.00 0.05 0.01 0.01 0.02 0.04 -0.03 0.12 4 6 0.03 -0.01 -0.04 0.13 -0.07 0.01 0.05 0.01 -0.01 5 1 -0.04 0.06 -0.31 0.20 -0.35 0.32 -0.04 0.13 -0.35 6 1 0.30 -0.10 -0.03 -0.14 0.14 -0.02 0.37 -0.09 0.00 7 1 -0.11 0.02 0.13 0.43 -0.09 -0.28 -0.18 0.02 0.20 8 1 0.00 0.00 0.05 -0.09 -0.03 0.08 -0.01 0.02 0.29 9 1 -0.05 -0.04 0.05 0.05 -0.05 0.03 0.14 -0.19 0.13 10 6 0.02 -0.00 -0.06 0.02 0.07 -0.03 -0.05 0.07 -0.04 11 1 0.04 -0.09 -0.01 -0.01 0.05 -0.10 0.01 0.05 0.11 12 1 0.07 -0.05 -0.20 0.00 0.09 0.03 0.00 0.01 -0.20 13 1 -0.04 0.14 -0.09 0.10 0.04 -0.02 -0.22 0.17 -0.05 14 1 -0.03 -0.07 0.07 -0.03 0.10 -0.03 -0.10 0.09 -0.03 15 6 -0.03 0.02 -0.04 -0.07 -0.09 0.05 0.02 -0.07 0.05 16 1 -0.14 -0.25 -0.41 -0.25 -0.25 -0.05 -0.00 0.04 0.28 17 1 -0.09 0.48 -0.11 -0.01 0.09 0.02 0.14 -0.29 0.08 18 1 0.10 -0.15 0.31 0.06 -0.22 0.25 -0.03 -0.01 -0.06 19 1 0.06 -0.01 0.06 -0.12 0.00 -0.03 -0.12 -0.12 -0.08 20 1 -0.01 0.01 0.07 -0.13 0.07 -0.08 -0.06 0.01 -0.23 7 8 9 A A A Frequencies -- 302.8416 388.0423 442.8457 Red. masses -- 1.7669 2.1039 2.3805 Frc consts -- 0.0955 0.1867 0.2751 IR Inten -- 0.0119 0.0693 0.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.01 0.01 0.16 -0.03 -0.08 0.02 0.05 2 6 -0.04 -0.01 0.03 -0.04 0.06 -0.10 0.05 -0.07 -0.16 3 6 -0.03 0.04 0.04 -0.03 -0.10 0.01 0.18 -0.04 -0.01 4 6 0.09 -0.02 -0.02 -0.11 -0.08 0.01 0.08 0.06 0.02 5 1 0.08 -0.18 -0.00 -0.12 0.05 -0.06 0.09 0.19 -0.01 6 1 0.10 0.05 -0.02 -0.08 -0.15 0.02 0.09 0.02 0.03 7 1 0.21 -0.00 -0.08 -0.24 -0.10 0.09 -0.04 0.03 0.07 8 1 -0.05 0.02 0.03 -0.12 -0.06 0.21 0.13 0.04 0.21 9 1 -0.05 0.02 0.04 0.09 -0.25 0.03 0.42 -0.18 0.00 10 6 0.12 -0.08 -0.02 0.15 -0.04 0.04 -0.07 -0.08 0.03 11 1 0.22 -0.31 0.21 0.20 -0.26 0.15 -0.05 0.15 0.13 12 1 0.38 -0.05 -0.28 0.39 0.16 0.05 -0.15 -0.05 0.17 13 1 -0.08 0.07 -0.04 0.11 -0.16 0.06 -0.19 -0.30 0.09 14 1 -0.07 -0.02 0.04 -0.05 0.11 -0.10 0.10 -0.10 -0.16 15 6 -0.09 0.12 -0.02 0.01 0.01 0.02 -0.14 0.07 0.02 16 1 0.13 0.32 0.12 -0.14 -0.06 0.06 -0.06 0.05 -0.11 17 1 -0.12 -0.09 0.01 0.06 0.00 0.02 -0.21 0.18 0.00 18 1 -0.25 0.28 -0.24 0.14 -0.09 0.06 -0.18 0.09 0.05 19 1 -0.11 -0.10 0.02 0.04 0.37 -0.07 -0.10 0.26 0.01 20 1 -0.03 -0.06 -0.07 0.00 0.14 0.18 -0.09 0.01 0.22 10 11 12 A A A Frequencies -- 468.9260 751.4862 785.2706 Red. masses -- 2.4174 1.6980 1.1753 Frc consts -- 0.3132 0.5650 0.4270 IR Inten -- 0.4931 1.2231 2.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.04 -0.00 0.14 -0.06 -0.03 -0.06 -0.06 2 6 0.13 0.06 0.07 0.00 -0.01 0.09 0.00 -0.01 -0.00 3 6 0.09 -0.13 -0.06 0.10 -0.08 0.02 0.02 -0.02 0.05 4 6 -0.11 -0.08 0.00 0.04 0.01 0.01 0.00 -0.02 0.01 5 1 -0.04 0.19 0.12 0.05 0.24 -0.01 -0.02 0.05 -0.07 6 1 -0.28 -0.13 0.01 -0.01 0.23 -0.02 0.06 0.20 -0.01 7 1 -0.29 -0.15 0.02 -0.21 -0.17 -0.15 -0.13 -0.15 -0.14 8 1 0.05 -0.13 0.01 0.15 -0.23 -0.40 0.02 -0.15 -0.25 9 1 0.06 -0.18 -0.05 -0.13 0.32 -0.02 -0.09 0.27 0.01 10 6 0.09 0.16 -0.02 -0.04 -0.09 0.00 0.03 0.04 0.01 11 1 0.06 0.18 -0.11 -0.06 -0.21 -0.06 0.02 0.10 0.01 12 1 0.01 0.05 -0.11 -0.02 -0.11 -0.06 -0.01 -0.00 -0.02 13 1 0.14 0.33 -0.06 0.03 0.01 -0.02 -0.00 0.09 0.00 14 1 0.26 0.07 0.06 -0.05 0.00 0.09 -0.11 0.08 -0.02 15 6 -0.10 0.03 -0.00 -0.04 0.04 0.00 -0.02 -0.02 -0.01 16 1 0.06 0.10 -0.06 -0.29 -0.05 0.12 0.07 0.09 0.09 17 1 -0.20 0.05 -0.00 -0.05 -0.11 0.03 0.32 0.09 -0.04 18 1 -0.21 0.12 -0.07 0.18 -0.11 -0.07 -0.28 0.11 0.24 19 1 -0.13 -0.28 0.09 -0.10 -0.09 -0.02 0.27 0.32 -0.14 20 1 -0.14 0.01 -0.21 0.02 0.15 -0.29 -0.14 -0.05 0.42 13 14 15 A A A Frequencies -- 826.7528 892.4865 971.9122 Red. masses -- 1.3683 1.9202 1.2937 Frc consts -- 0.5510 0.9011 0.7200 IR Inten -- 1.2807 0.3855 2.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.07 -0.08 -0.04 0.00 0.00 2 6 -0.02 0.01 0.11 0.16 -0.07 0.02 0.04 0.05 -0.02 3 6 0.03 -0.01 -0.08 -0.05 0.07 0.06 0.01 0.04 -0.00 4 6 0.03 0.04 -0.03 -0.10 -0.05 -0.01 -0.04 -0.03 0.03 5 1 0.11 0.11 0.20 -0.17 -0.41 -0.11 -0.11 -0.18 -0.14 6 1 -0.18 -0.31 0.02 0.09 -0.09 -0.01 0.14 0.14 0.00 7 1 0.12 0.19 0.22 0.17 0.07 0.01 -0.00 -0.08 -0.11 8 1 0.09 0.14 0.20 0.11 0.16 0.06 -0.05 0.03 0.04 9 1 -0.00 -0.35 -0.04 -0.04 0.04 0.06 0.24 0.11 -0.01 10 6 -0.03 -0.05 0.03 0.07 -0.04 -0.00 -0.03 -0.08 0.06 11 1 -0.09 -0.19 -0.15 0.06 0.43 0.04 -0.13 -0.19 -0.21 12 1 -0.05 -0.17 -0.13 -0.28 -0.32 -0.02 -0.11 -0.31 -0.21 13 1 0.11 0.23 -0.04 -0.15 0.01 -0.00 0.14 0.35 -0.04 14 1 0.05 0.14 0.08 0.14 -0.11 0.03 0.22 0.39 -0.08 15 6 -0.02 0.01 -0.03 -0.09 0.04 -0.00 0.06 -0.02 0.02 16 1 -0.13 0.05 0.16 -0.33 -0.00 0.18 0.22 -0.02 -0.16 17 1 0.29 -0.02 -0.03 0.07 -0.07 0.02 -0.14 0.06 0.00 18 1 -0.09 0.01 0.16 0.01 -0.05 0.08 0.01 0.03 -0.10 19 1 0.23 0.12 -0.09 0.09 0.03 -0.07 -0.20 0.16 -0.02 20 1 -0.07 0.02 0.17 0.03 0.07 -0.08 -0.06 0.01 0.06 16 17 18 A A A Frequencies -- 991.3794 1008.5222 1040.0996 Red. masses -- 1.7203 1.2727 1.4417 Frc consts -- 0.9962 0.7627 0.9189 IR Inten -- 0.5260 6.2237 0.7631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 -0.06 0.02 -0.02 0.04 0.00 -0.05 2 6 0.07 0.13 0.04 0.02 0.01 0.01 -0.01 -0.01 0.02 3 6 0.02 0.07 0.02 -0.03 -0.00 0.04 0.11 0.03 0.06 4 6 -0.02 -0.07 -0.02 0.05 0.00 -0.04 -0.07 -0.03 -0.06 5 1 -0.00 0.02 0.01 0.14 0.26 0.17 -0.06 -0.26 0.05 6 1 -0.10 -0.07 -0.02 -0.22 -0.16 -0.02 -0.07 -0.30 -0.03 7 1 -0.11 -0.11 -0.02 -0.09 0.01 0.10 0.17 0.14 0.10 8 1 -0.07 0.04 0.06 -0.04 -0.05 -0.05 0.50 0.15 -0.14 9 1 0.01 0.03 0.03 -0.35 -0.08 0.04 -0.12 0.12 0.04 10 6 -0.05 -0.10 -0.07 0.07 -0.04 -0.01 -0.05 0.03 -0.01 11 1 0.00 -0.07 0.09 0.06 0.37 0.04 -0.02 -0.20 0.01 12 1 0.00 0.04 0.10 -0.23 -0.27 -0.01 0.15 0.19 0.03 13 1 -0.15 -0.40 0.00 -0.17 0.00 -0.01 0.06 -0.05 0.01 14 1 0.09 -0.14 0.08 -0.27 0.09 -0.00 -0.32 0.09 0.00 15 6 0.03 -0.07 -0.04 0.07 -0.02 0.02 -0.02 -0.03 0.06 16 1 0.29 0.11 -0.01 0.20 -0.04 -0.17 0.20 -0.01 -0.14 17 1 0.27 0.10 -0.07 -0.17 0.05 0.01 -0.24 0.10 0.04 18 1 -0.28 0.13 0.14 0.07 0.02 -0.13 -0.13 0.07 -0.05 19 1 0.12 -0.19 0.08 -0.27 0.22 -0.04 -0.11 0.14 -0.07 20 1 -0.42 0.30 -0.13 -0.06 0.00 0.06 -0.01 0.03 0.01 19 20 21 A A A Frequencies -- 1054.7869 1066.2919 1176.2917 Red. masses -- 2.6832 2.0454 1.9672 Frc consts -- 1.7588 1.3702 1.6038 IR Inten -- 0.3373 0.1814 2.2735 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.01 -0.07 0.10 -0.10 0.00 -0.06 -0.13 0.04 2 6 0.09 0.08 -0.04 -0.05 0.08 -0.01 0.11 0.14 -0.01 3 6 -0.13 -0.09 0.01 0.06 0.17 0.02 0.01 -0.08 0.05 4 6 0.05 0.09 0.03 0.01 -0.14 -0.05 -0.04 0.06 -0.01 5 1 0.06 0.13 0.04 0.08 0.28 0.05 -0.05 -0.17 0.03 6 1 0.04 0.10 0.03 -0.28 -0.11 -0.06 0.07 -0.08 0.01 7 1 0.05 0.10 0.05 -0.34 -0.29 -0.06 0.17 0.17 0.07 8 1 -0.24 -0.16 -0.03 -0.18 0.09 0.12 0.04 -0.13 -0.12 9 1 -0.30 -0.12 0.01 0.16 0.11 0.03 -0.29 0.02 0.03 10 6 -0.03 -0.07 -0.01 -0.01 -0.04 -0.01 -0.05 -0.04 -0.07 11 1 -0.04 -0.12 -0.04 -0.02 0.03 -0.01 0.00 -0.13 0.06 12 1 0.01 -0.05 -0.04 -0.07 -0.09 -0.01 0.02 0.09 0.06 13 1 -0.00 -0.06 -0.02 -0.06 -0.02 -0.01 -0.08 -0.30 -0.01 14 1 0.07 0.27 -0.08 -0.16 0.20 -0.03 0.08 0.41 -0.05 15 6 -0.15 -0.05 0.12 -0.07 0.05 0.04 0.02 0.09 -0.03 16 1 0.19 0.03 -0.11 -0.26 -0.05 0.07 -0.30 -0.05 0.08 17 1 -0.37 0.18 0.08 -0.14 -0.08 0.06 0.05 -0.18 0.01 18 1 -0.41 0.14 0.06 0.12 -0.07 -0.01 0.35 -0.14 -0.06 19 1 0.21 -0.03 -0.07 0.22 -0.06 -0.01 0.02 0.08 0.01 20 1 0.09 0.07 -0.12 0.32 -0.23 0.10 0.02 -0.19 0.23 22 23 24 A A A Frequencies -- 1192.0539 1213.3728 1294.1547 Red. masses -- 1.9298 1.9796 1.2933 Frc consts -- 1.6157 1.7172 1.2762 IR Inten -- 0.7080 0.1529 2.4872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 -0.04 -0.03 -0.15 -0.04 -0.00 -0.06 2 6 0.15 -0.11 -0.06 0.04 -0.02 0.17 -0.05 0.03 0.00 3 6 -0.08 0.08 0.10 -0.02 0.03 -0.11 0.00 -0.04 0.06 4 6 0.06 -0.03 -0.05 0.01 -0.03 0.07 -0.01 0.03 -0.08 5 1 0.13 0.22 0.12 -0.05 0.01 -0.13 0.04 -0.04 0.13 6 1 -0.24 -0.12 -0.03 0.12 0.25 0.03 -0.08 -0.22 -0.04 7 1 -0.20 -0.08 0.07 -0.08 -0.16 -0.14 0.08 0.18 0.14 8 1 -0.10 0.03 0.03 -0.06 0.13 0.17 -0.22 -0.22 -0.08 9 1 -0.25 0.03 0.10 0.11 -0.22 -0.07 0.36 0.34 0.03 10 6 -0.09 0.05 0.04 -0.02 0.02 -0.08 0.02 -0.00 0.01 11 1 -0.09 -0.38 -0.06 0.06 -0.03 0.15 0.01 0.04 -0.01 12 1 0.25 0.24 -0.07 0.06 0.20 0.14 -0.04 -0.05 0.00 13 1 0.26 0.09 0.01 -0.06 -0.30 0.00 -0.02 0.03 0.00 14 1 0.38 -0.20 -0.05 0.12 -0.12 0.18 0.32 -0.27 0.05 15 6 0.01 0.02 -0.01 0.03 0.02 0.08 0.02 0.02 0.06 16 1 -0.07 -0.01 0.01 0.05 -0.09 -0.16 0.05 -0.07 -0.12 17 1 0.01 -0.04 -0.00 -0.34 0.02 0.08 -0.19 0.01 0.06 18 1 0.08 -0.02 -0.03 0.13 0.01 -0.20 0.09 0.01 -0.15 19 1 -0.16 0.17 -0.06 0.04 0.30 -0.20 0.42 -0.11 -0.06 20 1 -0.11 0.03 0.02 -0.08 -0.04 0.20 -0.13 0.03 0.07 25 26 27 A A A Frequencies -- 1322.2252 1348.4275 1367.3141 Red. masses -- 1.2251 1.1777 1.2631 Frc consts -- 1.2620 1.2617 1.3913 IR Inten -- 0.8803 4.4905 3.3731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.00 -0.04 0.02 0.01 -0.07 0.04 -0.02 2 6 -0.03 -0.02 0.07 -0.06 -0.02 -0.03 -0.02 0.07 -0.03 3 6 -0.02 -0.01 0.03 -0.06 -0.01 0.02 0.07 0.02 0.01 4 6 0.00 -0.00 -0.04 0.03 -0.04 0.02 -0.02 -0.01 0.03 5 1 0.04 0.08 0.07 0.05 0.12 0.01 -0.05 -0.00 -0.05 6 1 -0.04 -0.06 -0.03 -0.02 0.12 0.00 0.07 0.05 0.02 7 1 0.03 0.07 0.08 -0.08 -0.09 0.00 0.05 -0.02 -0.06 8 1 -0.03 -0.04 -0.01 0.59 0.31 -0.04 0.02 -0.01 -0.00 9 1 0.25 0.21 0.02 -0.11 -0.05 0.02 -0.45 -0.18 0.02 10 6 0.01 0.00 -0.06 0.02 -0.01 -0.02 0.00 0.01 0.03 11 1 0.07 0.06 0.11 0.02 0.12 0.01 -0.04 -0.11 -0.09 12 1 -0.01 0.09 0.11 0.01 0.03 0.04 -0.06 -0.10 -0.06 13 1 -0.07 -0.16 -0.02 -0.06 -0.02 -0.02 -0.04 -0.02 0.03 14 1 0.44 0.30 0.02 0.37 0.34 -0.10 0.27 -0.41 0.05 15 6 -0.02 -0.05 -0.04 0.01 0.01 0.03 -0.01 -0.04 0.02 16 1 0.07 0.05 0.05 0.04 -0.02 -0.06 0.15 0.01 -0.07 17 1 0.13 0.06 -0.06 -0.05 0.00 0.03 0.08 0.07 -0.01 18 1 -0.17 0.03 0.10 0.06 -0.00 -0.07 -0.05 0.01 -0.05 19 1 -0.39 0.17 -0.00 0.35 -0.23 0.03 0.13 -0.04 -0.02 20 1 0.43 -0.21 -0.01 -0.08 0.04 0.01 0.52 -0.30 0.03 28 29 30 A A A Frequencies -- 1406.6932 1409.1430 1437.5169 Red. masses -- 1.4873 1.4829 1.2659 Frc consts -- 1.7340 1.7349 1.5413 IR Inten -- 0.6562 0.7254 4.9419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.09 0.01 -0.05 0.01 0.00 -0.04 0.01 0.00 2 6 0.08 -0.11 0.01 0.10 0.08 0.00 0.02 0.02 -0.01 3 6 0.02 0.03 -0.01 -0.13 -0.06 -0.01 0.01 0.00 0.00 4 6 -0.00 0.02 0.00 0.02 -0.03 -0.01 -0.02 -0.02 -0.00 5 1 -0.03 -0.05 -0.04 0.06 0.19 0.03 0.01 0.12 0.04 6 1 -0.03 -0.07 0.01 -0.05 0.14 -0.03 0.09 0.10 -0.02 7 1 0.00 0.00 -0.03 0.03 0.05 0.11 0.12 0.07 0.04 8 1 -0.31 -0.16 -0.01 0.37 0.22 -0.00 -0.01 -0.02 -0.02 9 1 0.05 -0.06 -0.00 0.46 0.20 -0.03 -0.03 -0.03 0.00 10 6 -0.02 0.04 -0.02 -0.02 0.00 0.02 -0.05 -0.09 -0.01 11 1 0.03 -0.12 0.08 -0.03 -0.10 -0.03 -0.01 0.37 0.11 12 1 -0.01 0.02 -0.05 -0.01 -0.07 -0.09 0.29 0.26 0.12 13 1 0.09 -0.16 0.02 0.06 -0.03 0.02 0.18 0.35 -0.10 14 1 -0.34 0.49 -0.09 -0.43 -0.28 0.07 -0.04 -0.06 0.01 15 6 0.01 -0.03 0.02 -0.02 -0.01 0.00 0.09 -0.02 -0.03 16 1 0.10 0.01 -0.01 0.08 0.03 -0.03 -0.28 -0.10 0.20 17 1 -0.01 0.12 -0.00 0.10 0.02 -0.01 -0.35 0.06 -0.02 18 1 -0.02 0.02 -0.08 0.03 -0.04 -0.03 -0.28 0.20 0.12 19 1 0.42 -0.32 0.06 0.04 0.00 0.00 0.09 -0.02 0.00 20 1 0.26 -0.11 -0.01 0.30 -0.19 0.02 0.13 -0.08 -0.01 31 32 33 A A A Frequencies -- 1441.8538 1444.0310 1510.9561 Red. masses -- 1.2363 1.2308 1.0634 Frc consts -- 1.5144 1.5122 1.4304 IR Inten -- 0.4431 3.0329 0.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 0.02 -0.03 2 6 -0.01 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 3 6 0.01 0.01 0.00 0.02 0.02 -0.00 0.01 -0.03 -0.02 4 6 -0.06 -0.08 -0.03 -0.05 -0.06 -0.02 -0.01 0.01 0.01 5 1 0.07 0.38 0.21 0.05 0.28 0.16 0.03 0.08 0.07 6 1 0.28 0.33 -0.07 0.24 0.24 -0.05 0.13 -0.16 0.02 7 1 0.31 0.19 0.19 0.25 0.15 0.13 0.04 -0.07 -0.18 8 1 -0.04 -0.00 0.02 -0.12 -0.06 0.01 -0.02 0.13 0.35 9 1 -0.05 0.00 0.01 -0.05 -0.04 0.00 -0.16 0.32 -0.05 10 6 0.03 0.07 0.02 -0.03 -0.05 -0.01 -0.02 0.00 0.01 11 1 -0.01 -0.27 -0.12 0.02 0.19 0.12 0.00 0.18 0.07 12 1 -0.17 -0.19 -0.14 0.13 0.16 0.12 0.10 -0.07 -0.25 13 1 -0.12 -0.28 0.09 0.12 0.23 -0.07 0.23 -0.16 0.03 14 1 0.01 0.04 -0.02 -0.03 0.06 -0.01 0.01 -0.01 -0.00 15 6 0.05 0.00 -0.02 -0.08 0.02 0.04 -0.00 -0.01 0.01 16 1 -0.16 -0.03 0.13 0.28 0.06 -0.25 -0.09 -0.05 0.01 17 1 -0.22 0.01 -0.01 0.39 -0.05 0.03 0.10 0.14 -0.02 18 1 -0.12 0.09 0.11 0.27 -0.18 -0.18 -0.02 0.05 -0.20 19 1 -0.01 -0.03 0.01 0.02 0.02 -0.01 -0.22 -0.36 0.06 20 1 -0.11 0.06 0.02 -0.05 0.04 -0.04 -0.06 0.00 0.42 34 35 36 A A A Frequencies -- 1518.5671 1526.6307 1530.7161 Red. masses -- 1.0715 1.0416 1.0549 Frc consts -- 1.4558 1.4303 1.4563 IR Inten -- 0.5765 7.7646 0.7621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.01 -0.01 -0.01 -0.01 0.01 -0.00 2 6 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.03 -0.01 0.00 3 6 0.01 -0.05 -0.03 -0.00 0.00 0.00 -0.02 0.01 -0.01 4 6 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.02 0.03 -0.02 5 1 0.02 0.08 0.02 0.02 -0.02 0.07 0.12 -0.04 0.46 6 1 0.08 -0.13 0.02 0.06 0.00 -0.00 0.47 -0.22 0.02 7 1 0.05 -0.05 -0.14 -0.04 -0.02 0.00 -0.20 -0.16 -0.21 8 1 -0.04 0.17 0.47 0.02 0.02 0.00 0.02 0.03 -0.00 9 1 -0.22 0.45 -0.07 -0.02 -0.01 -0.00 0.05 -0.01 -0.00 10 6 0.00 0.01 -0.01 0.01 -0.00 -0.03 0.03 -0.01 0.01 11 1 0.05 -0.06 0.10 0.11 -0.20 0.23 -0.10 -0.09 -0.31 12 1 -0.08 -0.02 0.06 -0.24 -0.02 0.26 0.08 0.16 0.20 13 1 0.05 0.04 -0.01 0.05 0.21 -0.06 -0.41 0.13 -0.01 14 1 -0.02 0.03 -0.01 0.00 -0.05 -0.01 -0.06 0.02 -0.00 15 6 0.00 0.00 -0.01 -0.01 -0.04 -0.02 0.00 -0.00 0.00 16 1 0.09 0.05 -0.01 0.10 0.30 0.46 -0.02 -0.03 -0.03 17 1 -0.10 -0.11 0.02 -0.17 0.47 -0.09 0.03 -0.01 0.00 18 1 0.03 -0.05 0.17 0.26 -0.19 -0.09 -0.03 0.02 -0.02 19 1 0.25 0.32 -0.06 -0.03 -0.08 -0.00 -0.01 -0.05 0.01 20 1 0.04 0.01 -0.41 -0.06 0.01 0.11 0.05 -0.03 0.05 37 38 39 A A A Frequencies -- 1531.3892 1535.8950 1539.8323 Red. masses -- 1.0514 1.0598 1.0570 Frc consts -- 1.4527 1.4730 1.4767 IR Inten -- 3.0510 6.1538 8.3092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 -0.00 -0.03 0.03 0.00 0.02 -0.01 2 6 -0.02 0.02 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 3 6 -0.01 0.02 0.00 0.02 -0.01 -0.01 0.02 -0.02 -0.03 4 6 -0.01 0.02 -0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.03 5 1 0.09 -0.19 0.39 -0.00 -0.17 0.01 0.03 -0.37 0.16 6 1 0.33 -0.01 -0.01 -0.09 0.21 -0.04 -0.03 0.37 -0.07 7 1 -0.29 -0.09 0.02 -0.13 0.06 0.25 -0.35 0.06 0.44 8 1 0.06 -0.02 -0.17 -0.04 0.02 0.12 -0.04 0.06 0.21 9 1 0.07 -0.18 0.01 -0.06 0.10 -0.02 -0.14 0.15 -0.04 10 6 -0.03 0.01 0.00 0.01 -0.00 0.02 0.00 -0.00 -0.02 11 1 0.07 0.15 0.26 -0.12 0.14 -0.28 0.06 -0.13 0.13 12 1 -0.01 -0.17 -0.31 0.21 0.06 -0.14 -0.14 0.00 0.18 13 1 0.43 -0.21 0.03 -0.17 -0.12 0.05 0.01 0.15 -0.04 14 1 0.03 -0.03 0.01 0.00 0.04 0.00 -0.04 -0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.01 0.01 0.00 16 1 0.02 0.02 0.03 -0.17 -0.03 0.18 -0.01 -0.09 -0.16 17 1 -0.02 0.00 -0.00 0.16 0.43 -0.06 0.01 -0.19 0.03 18 1 0.01 -0.02 0.03 0.02 0.06 -0.43 -0.10 0.06 0.09 19 1 0.08 0.17 -0.02 0.08 0.22 -0.03 -0.06 -0.17 0.03 20 1 0.03 -0.00 -0.19 -0.01 0.01 -0.23 0.04 -0.02 0.17 40 41 42 A A A Frequencies -- 1542.9607 2990.8889 3017.4048 Red. masses -- 1.0509 1.0817 1.0629 Frc consts -- 1.4741 5.7010 5.7016 IR Inten -- 1.2029 11.5591 15.2686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.04 2 6 0.00 -0.01 0.01 -0.00 -0.01 -0.08 -0.00 -0.00 -0.00 3 6 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.02 -0.04 -0.04 4 6 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 -0.09 0.01 -0.01 0.00 0.01 0.04 -0.01 -0.01 6 1 -0.04 0.10 -0.02 0.00 0.00 -0.02 -0.00 -0.00 -0.05 7 1 -0.07 0.03 0.12 0.01 -0.01 0.01 0.01 -0.02 0.01 8 1 -0.04 -0.00 0.06 -0.01 0.02 -0.01 -0.20 0.37 -0.18 9 1 -0.03 0.04 -0.01 0.00 -0.02 -0.16 0.00 0.05 0.68 10 6 -0.01 -0.01 0.03 -0.00 -0.00 0.01 0.00 0.00 0.00 11 1 -0.13 0.25 -0.27 0.03 -0.00 -0.01 -0.02 0.00 0.01 12 1 0.29 0.08 -0.21 -0.02 0.02 -0.01 0.02 -0.03 0.02 13 1 -0.10 -0.15 0.05 -0.00 -0.01 -0.07 -0.00 -0.01 -0.04 14 1 0.01 0.02 0.01 0.01 0.16 0.95 0.00 0.00 0.00 15 6 -0.02 0.00 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.33 0.30 0.16 0.01 -0.01 0.01 0.01 -0.02 0.01 17 1 -0.28 -0.09 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.05 18 1 0.25 -0.27 0.40 0.01 0.01 0.00 -0.00 -0.00 -0.00 19 1 -0.01 -0.10 -0.00 -0.01 -0.03 -0.18 -0.03 -0.10 -0.51 20 1 0.01 -0.02 0.11 -0.01 -0.01 0.00 0.09 0.17 0.03 43 44 45 A A A Frequencies -- 3023.6293 3039.1453 3043.9164 Red. masses -- 1.0635 1.0390 1.0403 Frc consts -- 5.7286 5.6543 5.6793 IR Inten -- 41.2210 43.2393 15.4586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 0.01 0.01 2 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 0.00 3 6 0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.01 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 -0.03 5 1 0.05 -0.01 -0.01 0.05 -0.01 -0.02 0.49 -0.06 -0.16 6 1 -0.00 -0.00 -0.02 -0.00 0.00 0.03 -0.01 0.07 0.67 7 1 -0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.17 0.38 -0.20 8 1 -0.16 0.29 -0.14 -0.05 0.10 -0.05 -0.06 0.11 -0.05 9 1 -0.00 0.03 0.38 -0.00 0.01 0.12 0.00 -0.01 -0.11 10 6 0.00 0.01 0.01 -0.01 -0.04 -0.02 -0.00 0.01 0.00 11 1 -0.07 -0.00 0.03 0.39 0.01 -0.16 -0.03 -0.00 0.01 12 1 0.06 -0.08 0.05 -0.28 0.36 -0.23 0.04 -0.05 0.03 13 1 -0.01 -0.03 -0.19 0.02 0.13 0.66 -0.00 -0.01 -0.06 14 1 0.00 0.03 0.17 -0.00 0.01 0.07 -0.00 -0.00 -0.01 15 6 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 16 1 -0.02 0.03 -0.02 -0.06 0.10 -0.06 -0.03 0.05 -0.03 17 1 -0.00 -0.01 -0.08 0.00 0.02 0.12 0.00 0.02 0.10 18 1 0.01 0.00 0.00 -0.07 -0.11 -0.02 -0.03 -0.04 -0.01 19 1 0.04 0.14 0.71 0.01 0.02 0.13 -0.00 -0.01 -0.08 20 1 -0.16 -0.28 -0.05 -0.04 -0.07 -0.01 -0.04 -0.07 -0.01 46 47 48 A A A Frequencies -- 3044.3947 3052.3940 3068.8126 Red. masses -- 1.0375 1.0991 1.0947 Frc consts -- 5.6655 6.0333 6.0743 IR Inten -- 30.8789 24.3369 28.9686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.04 -0.07 -0.03 2 6 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 3 6 -0.00 0.00 0.00 0.03 -0.05 0.07 -0.00 0.01 -0.01 4 6 0.01 0.01 0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.01 5 1 -0.09 0.01 0.03 -0.09 0.01 0.02 0.11 -0.01 -0.03 6 1 0.00 -0.01 -0.11 -0.00 0.00 0.00 -0.00 0.01 0.11 7 1 0.03 -0.06 0.03 0.09 -0.21 0.10 -0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 -0.34 0.62 -0.27 0.05 -0.09 0.04 9 1 0.00 -0.00 -0.05 0.01 -0.06 -0.53 -0.00 0.01 0.09 10 6 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 11 1 -0.06 -0.00 0.02 -0.00 0.00 -0.00 0.04 0.00 -0.01 12 1 0.06 -0.08 0.05 0.04 -0.04 0.03 -0.02 0.02 -0.01 13 1 -0.01 -0.03 -0.17 0.00 0.01 0.06 -0.00 -0.01 -0.07 14 1 0.00 -0.00 0.01 0.00 -0.02 -0.10 0.00 0.01 0.09 15 6 0.04 -0.01 -0.03 -0.00 0.00 0.00 0.01 0.02 0.01 16 1 -0.23 0.41 -0.23 0.02 -0.03 0.02 -0.00 0.01 0.00 17 1 0.03 0.10 0.65 -0.00 -0.01 -0.04 -0.00 -0.01 -0.08 18 1 -0.25 -0.38 -0.08 -0.00 -0.01 -0.00 -0.13 -0.20 -0.04 19 1 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 0.05 0.33 20 1 -0.02 -0.04 -0.01 0.08 0.15 0.02 0.43 0.75 0.09 49 50 51 A A A Frequencies -- 3099.7198 3105.5475 3106.4902 Red. masses -- 1.1003 1.1016 1.1013 Frc consts -- 6.2286 6.2595 6.2618 IR Inten -- 29.6168 27.6898 73.5963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 2 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 4 6 -0.00 -0.00 0.01 -0.03 0.00 0.03 -0.05 0.00 0.07 5 1 0.05 -0.01 -0.01 0.32 -0.04 -0.09 0.60 -0.07 -0.17 6 1 0.00 -0.01 -0.08 -0.00 -0.03 -0.30 -0.00 -0.07 -0.58 7 1 -0.03 0.06 -0.03 -0.03 0.05 -0.01 -0.06 0.11 -0.04 8 1 0.03 -0.04 0.02 -0.00 0.01 -0.00 -0.02 0.03 -0.01 9 1 -0.00 0.00 0.03 -0.00 -0.00 -0.05 0.00 -0.01 -0.12 10 6 -0.02 0.03 -0.08 0.00 -0.00 -0.00 0.00 -0.00 0.01 11 1 -0.16 -0.00 0.04 -0.03 -0.00 0.01 0.02 0.00 -0.01 12 1 0.41 -0.52 0.31 0.00 -0.01 0.00 -0.04 0.05 -0.03 13 1 0.02 0.14 0.61 0.00 0.01 0.04 -0.00 -0.02 -0.08 14 1 0.00 0.02 0.09 0.00 0.00 0.02 0.00 -0.01 -0.05 15 6 0.00 -0.00 0.01 -0.03 0.02 -0.07 0.02 -0.01 0.04 16 1 -0.04 0.07 -0.03 0.28 -0.50 0.26 -0.14 0.25 -0.13 17 1 -0.00 -0.01 -0.04 0.01 0.10 0.58 -0.01 -0.05 -0.30 18 1 -0.01 -0.02 -0.00 0.07 0.11 0.01 -0.03 -0.06 -0.00 19 1 0.00 0.00 0.03 0.00 0.02 0.11 -0.00 -0.01 -0.07 20 1 0.02 0.04 0.01 0.03 0.05 0.01 -0.01 -0.01 -0.00 52 53 54 A A A Frequencies -- 3112.8172 3117.6165 3122.7192 Red. masses -- 1.1021 1.1009 1.0998 Frc consts -- 6.2919 6.3043 6.3189 IR Inten -- 28.8687 70.8479 41.6269 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 4 6 0.02 -0.02 0.01 0.05 -0.05 0.04 0.01 -0.01 0.00 5 1 -0.15 0.01 0.05 -0.37 0.03 0.13 -0.04 0.00 0.01 6 1 0.01 -0.02 -0.10 0.01 -0.04 -0.23 0.00 -0.01 -0.03 7 1 -0.10 0.24 -0.12 -0.28 0.65 -0.32 -0.03 0.08 -0.04 8 1 -0.02 0.03 -0.01 -0.07 0.12 -0.05 -0.00 0.01 -0.00 9 1 0.00 -0.00 -0.03 -0.00 -0.01 -0.07 0.00 -0.00 -0.01 10 6 -0.05 0.02 0.02 0.03 -0.01 -0.01 -0.06 0.01 0.02 11 1 0.52 0.03 -0.20 -0.25 -0.01 0.10 0.59 0.03 -0.23 12 1 0.13 -0.19 0.12 -0.09 0.12 -0.08 0.13 -0.18 0.12 13 1 -0.02 -0.03 -0.15 0.01 0.01 0.04 -0.02 -0.03 -0.15 14 1 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.01 15 6 0.01 0.06 0.01 -0.00 -0.01 -0.00 -0.02 -0.06 -0.01 16 1 0.16 -0.25 0.15 -0.03 0.05 -0.03 -0.13 0.21 -0.12 17 1 -0.00 -0.01 -0.17 0.00 0.00 0.04 0.00 0.02 0.18 18 1 -0.31 -0.45 -0.10 0.07 0.10 0.02 0.34 0.49 0.10 19 1 -0.00 -0.01 -0.06 0.00 0.01 0.04 0.00 0.01 0.05 20 1 -0.06 -0.10 -0.01 0.07 0.12 0.02 0.07 0.12 0.02 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 389.591368 814.638934 1098.167920 X 0.999967 0.008115 -0.000903 Y -0.008111 0.999957 0.004408 Z 0.000938 -0.004401 0.999990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22232 0.10632 0.07887 Rotational constants (GHZ): 4.63240 2.21539 1.64341 Zero-point vibrational energy 498328.9 (Joules/Mol) 119.10346 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.23 148.27 310.67 312.74 329.74 (Kelvin) 373.18 435.72 558.31 637.16 674.68 1081.22 1129.83 1189.51 1284.09 1398.36 1426.37 1451.04 1496.47 1517.60 1534.16 1692.42 1715.10 1745.77 1862.00 1902.39 1940.09 1967.26 2023.92 2027.44 2068.27 2074.51 2077.64 2173.93 2184.88 2196.48 2202.36 2203.33 2209.81 2215.48 2219.98 4303.22 4341.37 4350.33 4372.65 4379.52 4380.20 4391.71 4415.34 4459.81 4468.19 4469.55 4478.65 4485.55 4492.90 Zero-point correction= 0.189803 (Hartree/Particle) Thermal correction to Energy= 0.198157 Thermal correction to Enthalpy= 0.199101 Thermal correction to Gibbs Free Energy= 0.157478 Sum of electronic and zero-point Energies= -236.893188 Sum of electronic and thermal Energies= -236.884834 Sum of electronic and thermal Enthalpies= -236.883890 Sum of electronic and thermal Free Energies= -236.925513 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.346 29.757 87.604 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 27.346 Vibrational 122.568 23.795 20.985 Vibration 1 0.597 1.972 4.392 Vibration 2 0.605 1.947 3.396 Vibration 3 0.645 1.817 1.993 Vibration 4 0.646 1.815 1.981 Vibration 5 0.652 1.796 1.885 Vibration 6 0.668 1.747 1.666 Vibration 7 0.694 1.668 1.401 Vibration 8 0.756 1.496 1.008 Vibration 9 0.802 1.377 0.818 Vibration 10 0.826 1.319 0.741 Q Log10(Q) Ln(Q) Total Bot 0.367458D-72 -72.434792 -166.787273 Total V=0 0.739021D+15 14.868657 34.236348 Vib (Bot) 0.553617D-85 -85.256791 -196.311015 Vib (Bot) 1 0.332904D+01 0.522319 1.202685 Vib (Bot) 2 0.199025D+01 0.298908 0.688261 Vib (Bot) 3 0.917614D+00 -0.037340 -0.085979 Vib (Bot) 4 0.910999D+00 -0.040482 -0.093214 Vib (Bot) 5 0.859714D+00 -0.065646 -0.151155 Vib (Bot) 6 0.749074D+00 -0.125475 -0.288917 Vib (Bot) 7 0.626966D+00 -0.202756 -0.466864 Vib (Bot) 8 0.463305D+00 -0.334133 -0.769370 Vib (Bot) 9 0.389478D+00 -0.409517 -0.942948 Vib (Bot) 10 0.360028D+00 -0.443664 -1.021573 Vib (V=0) 0.111342D+03 2.046659 4.712606 Vib (V=0) 1 0.386638D+01 0.587305 1.352319 Vib (V=0) 2 0.255210D+01 0.406897 0.936915 Vib (V=0) 3 0.154500D+01 0.188927 0.435021 Vib (V=0) 4 0.153919D+01 0.187293 0.431257 Vib (V=0) 5 0.149454D+01 0.174507 0.401818 Vib (V=0) 6 0.140062D+01 0.146320 0.336913 Vib (V=0) 7 0.130193D+01 0.114586 0.263845 Vib (V=0) 8 0.118165D+01 0.072490 0.166915 Vib (V=0) 9 0.113379D+01 0.054534 0.125568 Vib (V=0) 10 0.111613D+01 0.047716 0.109870 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314073D+08 7.497031 17.262552 Rotational 0.211333D+06 5.324967 12.261190 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003255 -0.000003224 0.000028631 2 6 -0.000006986 0.000005191 -0.000034397 3 6 0.000007136 -0.000009313 0.000010650 4 6 0.000000094 0.000004691 0.000003926 5 1 -0.000000776 0.000002815 0.000002123 6 1 0.000001511 0.000000306 -0.000001328 7 1 -0.000000166 -0.000000955 -0.000002857 8 1 -0.000000603 0.000003756 0.000000869 9 1 -0.000001327 0.000001287 -0.000000814 10 6 0.000001078 -0.000000108 0.000009777 11 1 -0.000004442 0.000002321 -0.000002021 12 1 -0.000001899 -0.000000564 -0.000000992 13 1 -0.000001214 -0.000002038 -0.000002073 14 1 -0.000000122 0.000001078 0.000002174 15 6 -0.000000524 -0.000003949 -0.000005289 16 1 -0.000001709 -0.000000288 0.000000389 17 1 0.000001647 -0.000000080 0.000000562 18 1 -0.000001749 0.000001823 0.000002503 19 1 0.000000478 -0.000002702 -0.000005295 20 1 0.000006317 -0.000000045 -0.000006539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034397 RMS 0.000006784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017328 RMS 0.000003250 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 --- 0.00086 0.00188 0.00231 0.00311 0.00348 Eigenvalues --- 0.03334 0.03534 0.03748 0.04046 0.04060 Eigenvalues --- 0.04487 0.04597 0.04728 0.04770 0.04806 Eigenvalues --- 0.04816 0.04924 0.05022 0.07541 0.07645 Eigenvalues --- 0.10661 0.11066 0.12458 0.12538 0.12602 Eigenvalues --- 0.13288 0.13724 0.14722 0.14911 0.16155 Eigenvalues --- 0.16242 0.17652 0.18528 0.21381 0.22752 Eigenvalues --- 0.27643 0.27859 0.28997 0.30341 0.30891 Eigenvalues --- 0.32286 0.32397 0.32663 0.33314 0.33419 Eigenvalues --- 0.33491 0.33508 0.33598 0.33659 0.33993 Eigenvalues --- 0.34172 0.34584 0.34700 0.34828 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018270 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91550 -0.00002 0.00000 -0.00009 -0.00009 2.91541 R2 2.89851 0.00000 0.00000 0.00002 0.00002 2.89853 R3 2.07983 -0.00000 0.00000 0.00000 0.00000 2.07983 R4 2.07333 0.00001 0.00000 0.00002 0.00002 2.07335 R5 2.91760 0.00001 0.00000 0.00004 0.00004 2.91764 R6 2.90473 0.00000 0.00000 0.00003 0.00003 2.90476 R7 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 R8 2.89791 -0.00000 0.00000 -0.00002 -0.00002 2.89789 R9 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 R10 2.07946 0.00000 0.00000 0.00000 0.00000 2.07946 R11 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07136 R12 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07366 R13 2.06996 0.00000 0.00000 0.00001 0.00001 2.06997 R14 2.06920 0.00000 0.00000 0.00001 0.00001 2.06921 R15 2.07214 -0.00000 0.00000 -0.00001 -0.00001 2.07213 R16 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 R17 2.07138 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R18 2.07379 -0.00000 0.00000 -0.00000 -0.00000 2.07378 R19 2.06990 0.00000 0.00000 0.00001 0.00001 2.06991 A1 2.00517 -0.00001 0.00000 -0.00006 -0.00006 2.00511 A2 1.89727 0.00001 0.00000 0.00006 0.00006 1.89733 A3 1.90487 0.00001 0.00000 0.00007 0.00007 1.90494 A4 1.91053 0.00000 0.00000 -0.00002 -0.00002 1.91051 A5 1.88913 0.00000 0.00000 0.00001 0.00001 1.88915 A6 1.85068 -0.00000 0.00000 -0.00006 -0.00006 1.85062 A7 1.95434 0.00001 0.00000 0.00006 0.00006 1.95439 A8 1.95202 0.00000 0.00000 0.00004 0.00004 1.95206 A9 1.87814 -0.00000 0.00000 0.00001 0.00001 1.87815 A10 1.91855 -0.00001 0.00000 -0.00005 -0.00005 1.91850 A11 1.87551 -0.00000 0.00000 -0.00003 -0.00003 1.87548 A12 1.88176 -0.00000 0.00000 -0.00003 -0.00003 1.88172 A13 2.01327 0.00000 0.00000 0.00002 0.00002 2.01329 A14 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A15 1.90099 -0.00000 0.00000 -0.00003 -0.00003 1.90095 A16 1.89334 0.00000 0.00000 0.00004 0.00004 1.89338 A17 1.91182 -0.00000 0.00000 -0.00001 -0.00001 1.91181 A18 1.84741 0.00000 0.00000 -0.00001 -0.00001 1.84740 A19 1.93384 -0.00000 0.00000 -0.00002 -0.00002 1.93382 A20 1.93862 0.00000 0.00000 0.00002 0.00002 1.93865 A21 1.96039 0.00000 0.00000 -0.00000 -0.00000 1.96039 A22 1.87720 0.00000 0.00000 0.00000 0.00000 1.87720 A23 1.87207 0.00000 0.00000 0.00001 0.00001 1.87208 A24 1.87810 -0.00000 0.00000 -0.00002 -0.00002 1.87808 A25 1.95767 0.00000 0.00000 0.00003 0.00003 1.95771 A26 1.93685 0.00000 0.00000 -0.00000 -0.00000 1.93684 A27 1.93414 -0.00000 0.00000 -0.00003 -0.00003 1.93411 A28 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A29 1.87909 -0.00000 0.00000 -0.00002 -0.00002 1.87907 A30 1.87715 0.00000 0.00000 0.00002 0.00002 1.87717 A31 1.93474 0.00000 0.00000 0.00005 0.00005 1.93479 A32 1.93878 -0.00000 0.00000 -0.00002 -0.00002 1.93876 A33 1.95828 -0.00000 0.00000 -0.00003 -0.00003 1.95825 A34 1.87690 -0.00000 0.00000 0.00001 0.00001 1.87692 A35 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A36 1.87821 0.00000 0.00000 -0.00001 -0.00001 1.87820 D1 3.01548 0.00000 0.00000 -0.00022 -0.00022 3.01526 D2 -1.10535 0.00000 0.00000 -0.00022 -0.00022 -1.10556 D3 0.95822 0.00000 0.00000 -0.00023 -0.00023 0.95799 D4 -1.12062 -0.00000 0.00000 -0.00025 -0.00025 -1.12087 D5 1.04173 -0.00000 0.00000 -0.00024 -0.00024 1.04149 D6 3.10530 -0.00000 0.00000 -0.00025 -0.00025 3.10505 D7 0.89051 0.00000 0.00000 -0.00025 -0.00025 0.89026 D8 3.05286 -0.00000 0.00000 -0.00024 -0.00024 3.05262 D9 -1.16676 -0.00000 0.00000 -0.00026 -0.00026 -1.16701 D10 -3.07080 -0.00000 0.00000 -0.00020 -0.00020 -3.07099 D11 -0.98508 0.00000 0.00000 -0.00016 -0.00016 -0.98524 D12 1.11814 -0.00000 0.00000 -0.00021 -0.00021 1.11792 D13 1.07242 -0.00000 0.00000 -0.00021 -0.00021 1.07220 D14 -3.12505 -0.00000 0.00000 -0.00018 -0.00018 -3.12523 D15 -1.02183 -0.00000 0.00000 -0.00023 -0.00023 -1.02206 D16 -0.93730 0.00000 0.00000 -0.00014 -0.00014 -0.93744 D17 1.14842 0.00000 0.00000 -0.00010 -0.00010 1.14831 D18 -3.03155 0.00000 0.00000 -0.00015 -0.00015 -3.03171 D19 -1.14907 0.00000 0.00000 0.00002 0.00002 -1.14905 D20 3.00959 -0.00000 0.00000 -0.00004 -0.00004 3.00955 D21 1.00843 0.00000 0.00000 -0.00001 -0.00001 1.00841 D22 2.95313 -0.00000 0.00000 -0.00004 -0.00004 2.95309 D23 0.82861 -0.00000 0.00000 -0.00010 -0.00010 0.82851 D24 -1.17256 -0.00000 0.00000 -0.00007 -0.00007 -1.17263 D25 0.90976 0.00000 0.00000 0.00005 0.00005 0.90981 D26 -1.21476 -0.00000 0.00000 -0.00002 -0.00002 -1.21477 D27 3.06726 0.00000 0.00000 0.00001 0.00001 3.06727 D28 1.03204 -0.00000 0.00000 -0.00023 -0.00023 1.03181 D29 3.13017 -0.00000 0.00000 -0.00021 -0.00021 3.12996 D30 -1.06865 -0.00000 0.00000 -0.00021 -0.00021 -1.06886 D31 -3.06883 0.00000 0.00000 -0.00017 -0.00017 -3.06899 D32 -0.97070 0.00000 0.00000 -0.00014 -0.00014 -0.97084 D33 1.11367 0.00000 0.00000 -0.00014 -0.00014 1.11352 D34 -1.02937 -0.00000 0.00000 -0.00025 -0.00025 -1.02961 D35 1.06876 -0.00000 0.00000 -0.00022 -0.00022 1.06854 D36 -3.13006 -0.00000 0.00000 -0.00022 -0.00022 -3.13028 D37 -3.06924 -0.00000 0.00000 -0.00004 -0.00004 -3.06928 D38 -0.98384 -0.00000 0.00000 -0.00003 -0.00003 -0.98387 D39 1.12058 -0.00000 0.00000 -0.00004 -0.00004 1.12054 D40 -0.94665 0.00000 0.00000 0.00000 0.00000 -0.94665 D41 1.13874 0.00000 0.00000 0.00001 0.00001 1.13875 D42 -3.04002 0.00000 0.00000 -0.00000 -0.00000 -3.04002 D43 1.06217 0.00000 0.00000 0.00000 0.00000 1.06218 D44 -3.13561 0.00000 0.00000 0.00001 0.00001 -3.13560 D45 -1.03119 0.00000 0.00000 -0.00000 -0.00000 -1.03119 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-4.669351D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5428 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5338 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5439 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5371 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1026 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1004 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0973 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0954 -DE/DX = 0.0 ! ! R14 R(10,11) 1.095 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0961 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0974 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,15) 114.8881 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.7054 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.1411 -DE/DX = 0.0 ! ! A4 A(15,1,19) 109.465 -DE/DX = 0.0 ! ! A5 A(15,1,20) 108.2393 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.0364 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9752 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.8425 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.6095 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.9249 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.4587 -DE/DX = 0.0 ! ! A12 A(10,2,14) 107.8167 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3516 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.2746 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.9185 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.4806 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.5393 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.8488 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.801 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0749 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.3219 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5557 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2615 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6074 -DE/DX = 0.0 ! ! A25 A(2,10,11) 112.1664 -DE/DX = 0.0 ! ! A26 A(2,10,12) 110.9732 -DE/DX = 0.0 ! ! A27 A(2,10,13) 110.8181 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4645 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6641 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5526 -DE/DX = 0.0 ! ! A31 A(1,15,16) 110.8526 -DE/DX = 0.0 ! ! A32 A(1,15,17) 111.0838 -DE/DX = 0.0 ! ! A33 A(1,15,18) 112.2011 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.5386 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.3373 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6136 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 172.7744 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) -63.3318 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 54.9018 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -64.2069 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) 59.6869 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 177.9205 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 51.0223 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) 174.9161 -DE/DX = 0.0 ! ! D9 D(20,1,2,14) -66.8503 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -175.9438 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) -56.441 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 64.0645 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 61.445 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) -179.0521 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -58.5467 -DE/DX = 0.0 ! ! D16 D(20,1,15,16) -53.7035 -DE/DX = 0.0 ! ! D17 D(20,1,15,17) 65.7994 -DE/DX = 0.0 ! ! D18 D(20,1,15,18) -173.6952 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -65.837 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) 172.4371 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) 57.7785 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) 169.2017 -DE/DX = 0.0 ! ! D23 D(10,2,3,8) 47.4758 -DE/DX = 0.0 ! ! D24 D(10,2,3,9) -67.1828 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 52.1255 -DE/DX = 0.0 ! ! D26 D(14,2,3,8) -69.6004 -DE/DX = 0.0 ! ! D27 D(14,2,3,9) 175.741 -DE/DX = 0.0 ! ! D28 D(1,2,10,11) 59.1317 -DE/DX = 0.0 ! ! D29 D(1,2,10,12) 179.3455 -DE/DX = 0.0 ! ! D30 D(1,2,10,13) -61.2291 -DE/DX = 0.0 ! ! D31 D(3,2,10,11) -175.8308 -DE/DX = 0.0 ! ! D32 D(3,2,10,12) -55.617 -DE/DX = 0.0 ! ! D33 D(3,2,10,13) 63.8084 -DE/DX = 0.0 ! ! D34 D(14,2,10,11) -58.9783 -DE/DX = 0.0 ! ! D35 D(14,2,10,12) 61.2355 -DE/DX = 0.0 ! ! D36 D(14,2,10,13) -179.3392 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -175.8542 -DE/DX = 0.0 ! ! D38 D(2,3,4,6) -56.3697 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 64.2048 -DE/DX = 0.0 ! ! D40 D(8,3,4,5) -54.2393 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 65.2452 -DE/DX = 0.0 ! ! D42 D(8,3,4,7) -174.1803 -DE/DX = 0.0 ! ! D43 D(9,3,4,5) 60.858 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) -179.6575 -DE/DX = 0.0 ! ! D45 D(9,3,4,7) -59.083 -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 0.193644D-01 0.492193D-01 0.164178D+00 x 0.128463D-01 0.326521D-01 0.108916D+00 y -0.143509D-01 -0.364763D-01 -0.121672D+00 z 0.200085D-02 0.508565D-02 0.169639D-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 0.647832D+02 0.959988D+01 0.106813D+02 aniso 0.114688D+02 0.169950D+01 0.189095D+01 xx 0.674755D+02 0.999883D+01 0.111252D+02 yx -0.391881D+01 -0.580708D+00 -0.646125D+00 yy 0.616156D+02 0.913049D+01 0.101590D+02 zx 0.429715D+01 0.636773D+00 0.708505D+00 zy 0.112612D+01 0.166874D+00 0.185672D+00 zz 0.652585D+02 0.967031D+01 0.107597D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02923435 -0.04808206 -0.22926459 6 -1.82026609 2.15717745 0.23580511 6 -0.82918228 4.00369103 2.26571895 6 -0.62327309 2.91156726 4.94204884 1 -0.04122962 4.37267543 6.28998936 1 -2.44651936 2.15985429 5.58297611 1 0.76273098 1.37874968 5.06120094 1 -2.09406818 5.64966228 2.32195157 1 1.02433252 4.73203173 1.66726473 6 -2.41506870 3.60336246 -2.21210079 1 -3.25399250 2.38185578 -3.65630045 1 -3.74746889 5.14961666 -1.85493978 1 -0.69130120 4.43530680 -3.01474998 1 -3.60299421 1.34560649 0.94599305 6 -0.97181779 -2.13150904 -1.97814415 1 0.38159391 -3.69370871 -2.11382366 1 -2.75628233 -2.91082109 -1.26473744 1 -1.31314822 -1.44244840 -3.89990312 1 1.79923441 0.71858518 -1.00708072 1 0.52886136 -0.91118712 1.58846019 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.193644D-01 0.492193D-01 0.164178D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.193644D-01 0.492193D-01 0.164178D+00 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 0.647832D+02 0.959988D+01 0.106813D+02 aniso 0.114688D+02 0.169950D+01 0.189095D+01 xx 0.591438D+02 0.876421D+01 0.975150D+01 yx -0.154181D+01 -0.228473D+00 -0.254210D+00 yy 0.667023D+02 0.988427D+01 0.109977D+02 zx 0.165564D+01 0.245340D+00 0.272978D+00 zy 0.375016D+01 0.555716D+00 0.618318D+00 zz 0.685034D+02 0.101512D+02 0.112947D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H14\BESSELMAN\03-Sep-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H14 3-methylpentane 1\\0,1\C,-0.0825231626,0.0840263931,-0.041655 0278\C,0.0124260631,0.0515890153,1.4978923183\C,1.4757115583,-0.020060 2853,1.9851083236\C,2.2232271209,-1.3113279676,1.6308589022\H,3.226108 0035,-1.3144037688,2.0732369468\H,1.6910037567,-2.192380261,2.01116427 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Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 13 minutes 57.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 10.2 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 18:29:12 2020.