Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147300/Gau-2843950.inp" -scrdir="/scratch/webmo-1704971/147300/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2843951. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Sep-2024 ****************************************** -------------------------------------------- #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; --------------------- C6H13 3-hexyl radical --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 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 D1 180. D2 180. D3 180. D4 180. D5 -60. D6 60. D7 -60. D8 60. D9 60. D10 -60. D11 60. D12 120. D13 -120. D14 180. D15 -60. D16 60. 17 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(1,17) 1.09 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,15) 1.09 estimate D2E/DX2 ! ! R7 R(2,16) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,13) 1.09 estimate D2E/DX2 ! ! R10 R(3,14) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,12) 1.09 estimate D2E/DX2 ! ! R13 R(5,6) 1.54 estimate D2E/DX2 ! ! R14 R(5,10) 1.09 estimate D2E/DX2 ! ! R15 R(5,11) 1.09 estimate D2E/DX2 ! ! R16 R(6,7) 1.09 estimate D2E/DX2 ! ! R17 R(6,8) 1.09 estimate D2E/DX2 ! ! R18 R(6,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A12 A(15,2,16) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,3,14) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A21 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A23 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A24 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A25 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A26 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A27 A(10,5,11) 109.4712 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A29 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A30 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A31 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A32 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A33 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,15) -60.0 estimate D2E/DX2 ! ! D3 D(17,1,2,16) 60.0 estimate D2E/DX2 ! ! D4 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(18,1,2,15) 60.0 estimate D2E/DX2 ! ! D6 D(18,1,2,16) 180.0 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(19,1,2,15) 180.0 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,14) 60.0 estimate D2E/DX2 ! ! D13 D(15,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(15,2,3,13) 180.0 estimate D2E/DX2 ! ! D15 D(15,2,3,14) -60.0 estimate D2E/DX2 ! ! D16 D(16,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(16,2,3,13) 60.0 estimate D2E/DX2 ! ! D18 D(16,2,3,14) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,12) 60.0 estimate D2E/DX2 ! ! D21 D(13,3,4,5) 60.0 estimate D2E/DX2 ! ! D22 D(13,3,4,12) -60.0 estimate D2E/DX2 ! ! D23 D(14,3,4,5) -60.0 estimate D2E/DX2 ! ! D24 D(14,3,4,12) 180.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(3,4,5,10) -60.0 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 60.0 estimate D2E/DX2 ! ! D28 D(12,4,5,6) -60.0 estimate D2E/DX2 ! ! D29 D(12,4,5,10) 60.0 estimate D2E/DX2 ! ! D30 D(12,4,5,11) 180.0 estimate D2E/DX2 ! ! D31 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D32 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D33 D(4,5,6,9) 60.0 estimate D2E/DX2 ! ! D34 D(10,5,6,7) 60.0 estimate D2E/DX2 ! ! D35 D(10,5,6,8) 180.0 estimate D2E/DX2 ! ! D36 D(10,5,6,9) -60.0 estimate D2E/DX2 ! ! D37 D(11,5,6,7) -60.0 estimate D2E/DX2 ! ! D38 D(11,5,6,8) 60.0 estimate D2E/DX2 ! ! D39 D(11,5,6,9) 180.0 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= 100 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 6 0 2.903852 0.000000 4.106667 6 6 0 2.903852 0.000000 5.646667 7 1 0 3.931514 0.000000 6.010000 8 1 0 2.390021 0.889981 6.010000 9 1 0 2.390021 -0.889981 6.010000 10 1 0 3.417683 -0.889981 3.743333 11 1 0 3.417683 0.889981 3.743333 12 1 0 0.938095 -0.889981 3.956667 13 1 0 1.965757 -0.889981 1.690000 14 1 0 1.965757 0.889981 1.690000 15 1 0 -0.513831 0.889981 1.903333 16 1 0 -0.513831 -0.889981 1.903333 17 1 0 -1.027662 0.000000 -0.363333 18 1 0 0.513831 0.889981 -0.363333 19 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 5.029619 3.875582 2.514809 1.540000 0.000000 6 C 6.349583 5.029619 3.875582 2.514809 1.540000 7 H 7.181706 5.952957 4.669429 3.462461 2.163046 8 H 6.528734 5.146374 4.162607 2.740870 2.163046 9 H 6.528734 5.146374 4.162607 2.740870 2.163046 10 H 5.146374 4.162607 2.740870 2.163046 1.090000 11 H 5.146374 4.162607 2.740870 2.163046 1.090000 12 H 4.162607 2.740870 2.163046 1.090000 2.163046 13 H 2.740870 2.163046 1.090000 2.163046 2.740870 14 H 2.740870 2.163046 1.090000 2.163046 2.740870 15 H 2.163046 1.090000 2.163046 2.740870 4.162607 16 H 2.163046 1.090000 2.163046 2.740870 4.162607 17 H 1.090000 2.163046 3.462461 4.669429 5.952957 18 H 1.090000 2.163046 2.740870 4.162607 5.146374 19 H 1.090000 2.163046 2.740870 4.162607 5.146374 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 H 2.740870 3.737486 3.080996 2.514809 2.488748 13 H 4.162607 4.828941 4.691553 4.340783 2.514809 14 H 4.162607 4.828941 4.340783 4.691553 3.080996 15 H 5.146374 6.117015 5.029619 5.335291 4.691553 16 H 5.146374 6.117015 5.335291 5.029619 4.340783 17 H 7.181706 8.075444 7.286426 7.286426 6.117015 18 H 6.528734 7.286426 6.643754 6.878062 5.335291 19 H 6.528734 7.286426 6.878062 6.643754 5.029619 11 12 13 14 15 11 H 0.000000 12 H 3.059760 0.000000 13 H 3.080996 2.488748 0.000000 14 H 2.514809 3.059760 1.779963 0.000000 15 H 4.340783 3.080996 3.059760 2.488748 0.000000 16 H 4.691553 2.514809 2.488748 3.059760 1.779963 17 H 6.117015 4.828941 3.737486 3.737486 2.488748 18 H 5.029619 4.691553 3.080996 2.514809 2.488748 19 H 5.335291 4.340783 2.514809 3.080996 3.059760 16 17 18 19 16 H 0.000000 17 H 2.488748 0.000000 18 H 3.059760 1.779963 0.000000 19 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.152200 -0.208975 0.009186 2 6 0 -1.837291 0.588961 -0.067689 3 6 0 -0.643212 -0.379732 0.018390 4 6 0 0.671698 0.418205 -0.058485 5 6 0 1.865777 -0.550488 0.027594 6 6 0 3.180687 0.247448 -0.049281 7 1 0 4.025846 -0.438185 0.011645 8 1 0 3.221147 0.791063 -0.993180 9 1 0 3.225750 0.954240 0.779281 10 1 0 1.825317 -1.094103 0.971493 11 1 0 1.820714 -1.257280 -0.800969 12 1 0 0.716761 1.124996 0.770077 13 1 0 -0.683672 -0.923347 0.962289 14 1 0 -0.688275 -1.086523 -0.810172 15 1 0 -1.796831 1.132576 -1.011588 16 1 0 -1.792227 1.295752 0.760873 17 1 0 -3.997360 0.476658 -0.051740 18 1 0 -3.197264 -0.915767 -0.819376 19 1 0 -3.192660 -0.752591 0.953085 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8141869 1.1735861 1.1298267 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 233.9976678042 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.27D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -236.400810333 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7527, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.19151 -10.17752 -10.17544 -10.17278 -10.16676 Alpha occ. eigenvalues -- -10.16659 -0.80115 -0.76279 -0.70098 -0.62940 Alpha occ. eigenvalues -- -0.57693 -0.56299 -0.47280 -0.44580 -0.42852 Alpha occ. eigenvalues -- -0.41578 -0.39445 -0.37091 -0.36768 -0.35168 Alpha occ. eigenvalues -- -0.33843 -0.33198 -0.32841 -0.29036 -0.21705 Alpha virt. eigenvalues -- 0.09369 0.10533 0.12589 0.13582 0.15206 Alpha virt. eigenvalues -- 0.16649 0.17213 0.17523 0.19302 0.19476 Alpha virt. eigenvalues -- 0.19494 0.20558 0.21384 0.22740 0.23505 Alpha virt. eigenvalues -- 0.26083 0.27870 0.28878 0.49166 0.50615 Alpha virt. eigenvalues -- 0.52200 0.55240 0.56150 0.57390 0.57676 Alpha virt. eigenvalues -- 0.60632 0.62364 0.65077 0.66483 0.68661 Alpha virt. eigenvalues -- 0.72811 0.74961 0.78065 0.80022 0.82602 Alpha virt. eigenvalues -- 0.85004 0.88354 0.89361 0.90213 0.90826 Alpha virt. eigenvalues -- 0.93305 0.94643 0.95920 0.96105 0.96501 Alpha virt. eigenvalues -- 0.97318 0.98208 0.99410 1.01615 1.05898 Alpha virt. eigenvalues -- 1.26714 1.32379 1.41388 1.42117 1.44545 Alpha virt. eigenvalues -- 1.52618 1.53523 1.62676 1.66784 1.81142 Alpha virt. eigenvalues -- 1.85759 1.86579 1.88959 1.93909 1.94198 Alpha virt. eigenvalues -- 1.95813 1.99932 2.01917 2.03196 2.09526 Alpha virt. eigenvalues -- 2.11078 2.18162 2.24743 2.25268 2.32490 Alpha virt. eigenvalues -- 2.33133 2.33270 2.36978 2.42226 2.46605 Alpha virt. eigenvalues -- 2.53671 2.57475 2.61133 2.76032 2.84653 Alpha virt. eigenvalues -- 4.10723 4.19331 4.24354 4.34161 4.43657 Alpha virt. eigenvalues -- 4.55392 Beta occ. eigenvalues -- -10.17781 -10.17721 -10.17569 -10.17261 -10.16659 Beta occ. eigenvalues -- -10.16658 -0.79301 -0.76027 -0.69555 -0.62528 Beta occ. eigenvalues -- -0.57583 -0.54740 -0.46580 -0.44253 -0.42545 Beta occ. eigenvalues -- -0.41300 -0.38948 -0.36793 -0.36575 -0.34828 Beta occ. eigenvalues -- -0.33660 -0.33055 -0.32436 -0.28576 Beta virt. eigenvalues -- -0.05453 0.09658 0.10735 0.12808 0.13692 Beta virt. eigenvalues -- 0.15351 0.16711 0.17301 0.17634 0.19477 Beta virt. eigenvalues -- 0.19593 0.19828 0.20902 0.21670 0.23258 Beta virt. eigenvalues -- 0.23930 0.26787 0.28538 0.29766 0.49737 Beta virt. eigenvalues -- 0.50970 0.52448 0.55529 0.56427 0.57914 Beta virt. eigenvalues -- 0.60212 0.61444 0.63007 0.66653 0.67350 Beta virt. eigenvalues -- 0.68739 0.73151 0.76277 0.78365 0.80436 Beta virt. eigenvalues -- 0.83155 0.85460 0.88652 0.89491 0.90262 Beta virt. eigenvalues -- 0.90895 0.93530 0.94965 0.96131 0.96304 Beta virt. eigenvalues -- 0.97323 0.97507 0.98913 0.99607 1.01983 Beta virt. eigenvalues -- 1.06528 1.27678 1.32669 1.42247 1.42918 Beta virt. eigenvalues -- 1.44785 1.52804 1.53930 1.63856 1.67622 Beta virt. eigenvalues -- 1.82482 1.86104 1.87473 1.89739 1.94262 Beta virt. eigenvalues -- 1.95742 1.96710 2.01069 2.02326 2.04282 Beta virt. eigenvalues -- 2.10789 2.11279 2.20974 2.25074 2.25459 Beta virt. eigenvalues -- 2.32915 2.33328 2.33393 2.38220 2.42857 Beta virt. eigenvalues -- 2.47004 2.54258 2.58967 2.61519 2.76647 Beta virt. eigenvalues -- 2.85718 4.11869 4.19483 4.25561 4.34503 Beta virt. eigenvalues -- 4.43870 4.56126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078447 0.362250 -0.050131 0.004548 -0.000187 0.000002 2 C 0.362250 4.972382 0.379819 -0.043165 0.004215 -0.000160 3 C -0.050131 0.379819 5.034143 0.368493 -0.050098 0.004411 4 C 0.004548 -0.043165 0.368493 5.254202 0.367777 -0.048290 5 C -0.000187 0.004215 -0.050098 0.367777 5.018099 0.363038 6 C 0.000002 -0.000160 0.004411 -0.048290 0.363038 5.071041 7 H -0.000000 0.000002 -0.000199 0.004745 -0.030800 0.367222 8 H 0.000000 -0.000000 0.000081 -0.000750 -0.035530 0.380747 9 H 0.000000 0.000001 0.000071 -0.005670 -0.036144 0.380325 10 H 0.000008 0.000017 -0.002450 -0.038363 0.368765 -0.039454 11 H -0.000000 0.000054 -0.005237 -0.040316 0.375380 -0.037120 12 H 0.000021 -0.003723 -0.053248 0.354700 -0.054369 -0.003195 13 H -0.002868 -0.040594 0.365592 -0.037641 -0.002453 0.000024 14 H -0.003648 -0.037866 0.371765 -0.039113 -0.005212 0.000066 15 H -0.038478 0.380589 -0.038709 0.000337 0.000062 0.000000 16 H -0.039137 0.379854 -0.039725 -0.004221 0.000051 0.000002 17 H 0.370302 -0.029920 0.004779 -0.000157 0.000002 -0.000000 18 H 0.379550 -0.035592 -0.005356 0.000053 0.000001 0.000000 19 H 0.378899 -0.036008 -0.005223 0.000034 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000008 -0.000000 0.000021 2 C 0.000002 -0.000000 0.000001 0.000017 0.000054 -0.003723 3 C -0.000199 0.000081 0.000071 -0.002450 -0.005237 -0.053248 4 C 0.004745 -0.000750 -0.005670 -0.038363 -0.040316 0.354700 5 C -0.030800 -0.035530 -0.036144 0.368765 0.375380 -0.054369 6 C 0.367222 0.380747 0.380325 -0.039454 -0.037120 -0.003195 7 H 0.587151 -0.029555 -0.030431 -0.002160 -0.002783 -0.000043 8 H -0.029555 0.566002 -0.030400 0.005422 -0.004473 -0.000323 9 H -0.030431 -0.030400 0.575960 -0.004480 0.005253 0.005338 10 H -0.002160 0.005422 -0.004480 0.605892 -0.036921 -0.002935 11 H -0.002783 -0.004473 0.005253 -0.036921 0.597114 0.005871 12 H -0.000043 -0.000323 0.005338 -0.002935 0.005871 0.626632 13 H 0.000008 0.000008 0.000003 0.004398 -0.000299 -0.002895 14 H 0.000000 0.000004 0.000006 -0.000289 0.005008 0.005822 15 H 0.000000 -0.000001 0.000001 0.000006 0.000006 -0.000340 16 H 0.000000 0.000001 -0.000003 0.000007 0.000003 0.005051 17 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000003 18 H 0.000000 0.000000 -0.000000 0.000001 -0.000003 0.000007 19 H 0.000000 -0.000000 0.000000 -0.000002 0.000001 0.000004 13 14 15 16 17 18 1 C -0.002868 -0.003648 -0.038478 -0.039137 0.370302 0.379550 2 C -0.040594 -0.037866 0.380589 0.379854 -0.029920 -0.035592 3 C 0.365592 0.371765 -0.038709 -0.039725 0.004779 -0.005356 4 C -0.037641 -0.039113 0.000337 -0.004221 -0.000157 0.000053 5 C -0.002453 -0.005212 0.000062 0.000051 0.000002 0.000001 6 C 0.000024 0.000066 0.000000 0.000002 -0.000000 0.000000 7 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000008 0.000004 -0.000001 0.000001 -0.000000 0.000000 9 H 0.000003 0.000006 0.000001 -0.000003 0.000000 -0.000000 10 H 0.004398 -0.000289 0.000006 0.000007 0.000000 0.000001 11 H -0.000299 0.005008 0.000006 0.000003 0.000000 -0.000003 12 H -0.002895 0.005822 -0.000340 0.005051 0.000003 0.000007 13 H 0.608839 -0.037583 0.005837 -0.005196 -0.000016 -0.000434 14 H -0.037583 0.599927 -0.005172 0.005661 -0.000020 0.005306 15 H 0.005837 -0.005172 0.594771 -0.035953 -0.002482 -0.004513 16 H -0.005196 0.005661 -0.035953 0.605004 -0.002621 0.005362 17 H -0.000016 -0.000020 -0.002482 -0.002621 0.579980 -0.029686 18 H -0.000434 0.005306 -0.004513 0.005362 -0.029686 0.575562 19 H 0.005469 -0.000395 0.005309 -0.004473 -0.029746 -0.031479 19 1 C 0.378899 2 C -0.036008 3 C -0.005223 4 C 0.000034 5 C -0.000000 6 C 0.000000 7 H 0.000000 8 H -0.000000 9 H 0.000000 10 H -0.000002 11 H 0.000001 12 H 0.000004 13 H 0.005469 14 H -0.000395 15 H 0.005309 16 H -0.004473 17 H -0.029746 18 H -0.031479 19 H 0.578440 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000648 -0.003019 0.000401 0.000318 -0.000005 -0.000000 2 C -0.003019 0.015792 0.007299 -0.008762 0.000189 0.000003 3 C 0.000401 0.007299 -0.042588 -0.027150 0.003255 0.000128 4 C 0.000318 -0.008762 -0.027150 1.133186 -0.027270 -0.009098 5 C -0.000005 0.000189 0.003255 -0.027270 -0.041709 0.008262 6 C -0.000000 0.000003 0.000128 -0.009098 0.008262 0.013526 7 H 0.000000 -0.000000 -0.000003 0.000308 0.000010 -0.001984 8 H 0.000000 -0.000002 -0.000069 0.005091 -0.001452 -0.004850 9 H -0.000000 0.000000 0.000020 -0.000306 0.000843 0.000251 10 H 0.000009 -0.000086 -0.001889 -0.021276 -0.000424 -0.004767 11 H -0.000003 0.000052 0.001235 -0.005938 0.005661 0.002899 12 H -0.000089 0.000830 0.006736 -0.017657 0.007468 0.000758 13 H 0.001522 -0.005756 0.001133 -0.021385 -0.002083 -0.000063 14 H -0.000576 0.003251 0.005094 -0.005579 0.001242 0.000043 15 H 0.001347 -0.004254 -0.001181 0.004378 -0.000068 -0.000002 16 H 0.000057 0.000162 0.000650 -0.000178 0.000019 0.000000 17 H 0.000475 -0.000052 -0.000044 -0.000005 -0.000000 -0.000000 18 H 0.000219 -0.000245 0.000005 0.000004 0.000000 -0.000000 19 H -0.000001 0.000219 -0.000034 0.000003 0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000009 -0.000003 -0.000089 2 C -0.000000 -0.000002 0.000000 -0.000086 0.000052 0.000830 3 C -0.000003 -0.000069 0.000020 -0.001889 0.001235 0.006736 4 C 0.000308 0.005091 -0.000306 -0.021276 -0.005938 -0.017657 5 C 0.000010 -0.001452 0.000843 -0.000424 0.005661 0.007468 6 C -0.001984 -0.004850 0.000251 -0.004767 0.002899 0.000758 7 H -0.000267 0.001176 -0.000029 0.001387 -0.000380 -0.000078 8 H 0.001176 0.002471 -0.000275 0.000848 -0.000813 -0.000408 9 H -0.000029 -0.000275 -0.000688 -0.000631 0.000045 0.000161 10 H 0.001387 0.000848 -0.000631 0.079997 -0.007806 -0.003685 11 H -0.000380 -0.000813 0.000045 -0.007806 0.010768 0.000299 12 H -0.000078 -0.000408 0.000161 -0.003685 0.000299 -0.014823 13 H 0.000007 0.000020 -0.000012 0.006408 -0.000860 -0.003629 14 H -0.000003 -0.000017 0.000001 -0.000850 0.000707 0.000289 15 H 0.000000 0.000002 -0.000000 0.000018 -0.000015 -0.000360 16 H -0.000000 -0.000000 0.000000 -0.000010 0.000001 0.000123 17 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 18 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 13 14 15 16 17 18 1 C 0.001522 -0.000576 0.001347 0.000057 0.000475 0.000219 2 C -0.005756 0.003251 -0.004254 0.000162 -0.000052 -0.000245 3 C 0.001133 0.005094 -0.001181 0.000650 -0.000044 0.000005 4 C -0.021385 -0.005579 0.004378 -0.000178 -0.000005 0.000004 5 C -0.002083 0.001242 -0.000068 0.000019 -0.000000 0.000000 6 C -0.000063 0.000043 -0.000002 0.000000 -0.000000 -0.000000 7 H 0.000007 -0.000003 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000020 -0.000017 0.000002 -0.000000 0.000000 0.000000 9 H -0.000012 0.000001 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.006408 -0.000850 0.000018 -0.000010 0.000000 0.000000 11 H -0.000860 0.000707 -0.000015 0.000001 -0.000000 -0.000000 12 H -0.003629 0.000289 -0.000360 0.000123 -0.000001 -0.000000 13 H 0.078121 -0.007506 0.000741 -0.000512 0.000007 0.000034 14 H -0.007506 0.010428 -0.000682 0.000031 -0.000009 -0.000056 15 H 0.000741 -0.000682 0.001174 -0.000085 -0.000018 0.000058 16 H -0.000512 0.000031 -0.000085 -0.000806 -0.000031 -0.000012 17 H 0.000007 -0.000009 -0.000018 -0.000031 -0.000697 -0.000008 18 H 0.000034 -0.000056 0.000058 -0.000012 -0.000008 0.000016 19 H -0.000024 0.000005 -0.000023 0.000019 -0.000030 0.000018 19 1 C -0.000001 2 C 0.000219 3 C -0.000034 4 C 0.000003 5 C 0.000000 6 C -0.000000 7 H -0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000000 12 H -0.000001 13 H -0.000024 14 H 0.000005 15 H -0.000023 16 H 0.000019 17 H -0.000030 18 H 0.000018 19 H -0.000136 Mulliken charges and spin densities: 1 2 1 C -0.439577 0.001304 2 C -0.252156 0.005621 3 C -0.278778 -0.047001 4 C -0.097203 0.998684 5 C -0.282597 -0.046061 6 C -0.438659 0.005107 7 H 0.136843 0.000145 8 H 0.148768 0.001722 9 H 0.140169 -0.000618 10 H 0.142540 0.047241 11 H 0.138462 0.005853 12 H 0.117619 -0.024064 13 H 0.139801 0.046162 14 H 0.135732 0.005815 15 H 0.138728 0.001029 16 H 0.130334 -0.000571 17 H 0.139581 -0.000413 18 H 0.141221 0.000032 19 H 0.139170 0.000016 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.019604 0.000938 2 C 0.016906 0.006079 3 C -0.003244 0.004975 4 C 0.020416 0.974619 5 C -0.001595 0.007032 6 C -0.012879 0.006356 Electronic spatial extent (au): = 1098.6824 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0392 Y= -0.3551 Z= 0.4104 Tot= 0.5442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3775 YY= -41.0150 ZZ= -39.7471 XY= -0.7977 XZ= 0.3703 YZ= 0.4874 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3310 YY= 0.0315 ZZ= 1.2995 XY= -0.7977 XZ= 0.3703 YZ= 0.4874 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2323 YYY= -0.7483 ZZZ= 0.5918 XYY= -0.1634 XXY= -0.1068 XXZ= -0.0063 XZZ= -0.2430 YZZ= -0.5845 YYZ= 0.4928 XYZ= 0.2604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1352.8555 YYYY= -136.3901 ZZZZ= -78.5929 XXXY= -18.4259 XXXZ= 1.7708 YYYX= -1.5818 YYYZ= 1.7264 ZZZX= 0.0158 ZZZY= -0.0269 XXYY= -239.5919 XXZZ= -228.6377 YYZZ= -32.7382 XXYZ= 0.2009 YYXZ= 0.8656 ZZXY= 1.3459 N-N= 2.339976678042D+02 E-N=-1.013750364990D+03 KE= 2.340960055765D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00128 -1.44423 -0.51534 -0.48174 2 C(13) 0.00825 9.27887 3.31093 3.09510 3 C(13) -0.00662 -7.43902 -2.65443 -2.48139 4 C(13) 0.32209 362.09334 129.20391 120.78134 5 C(13) -0.00679 -7.63623 -2.72480 -2.54717 6 C(13) 0.00850 9.55357 3.40895 3.18673 7 H(1) -0.00032 -1.41350 -0.50437 -0.47149 8 H(1) -0.00026 -1.14768 -0.40952 -0.38282 9 H(1) -0.00023 -1.04443 -0.37268 -0.34838 10 H(1) 0.02056 91.89727 32.79123 30.65363 11 H(1) 0.00380 16.97720 6.05789 5.66299 12 H(1) -0.00076 -3.39145 -1.21015 -1.13127 13 H(1) 0.02038 91.09099 32.50353 30.38468 14 H(1) 0.00380 16.99151 6.06299 5.66776 15 H(1) -0.00022 -0.99685 -0.35570 -0.33251 16 H(1) -0.00022 -0.96463 -0.34420 -0.32177 17 H(1) -0.00013 -0.58641 -0.20925 -0.19561 18 H(1) 0.00006 0.25180 0.08985 0.08399 19 H(1) 0.00025 1.10953 0.39591 0.37010 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003631 -0.002248 -0.001383 2 Atom 0.017799 -0.009552 -0.008247 3 Atom 0.009091 0.000497 -0.009589 4 Atom -0.467871 -0.131838 0.599709 5 Atom 0.002628 0.007260 -0.009887 6 Atom 0.017600 -0.009211 -0.008389 7 Atom 0.005867 -0.002735 -0.003132 8 Atom 0.012616 -0.006693 -0.005924 9 Atom 0.008033 -0.004924 -0.003110 10 Atom -0.000576 0.001665 -0.001088 11 Atom -0.003165 0.010563 -0.007398 12 Atom -0.057990 0.019115 0.038874 13 Atom 0.001759 -0.000631 -0.001128 14 Atom 0.000425 0.006928 -0.007353 15 Atom 0.011677 -0.005920 -0.005758 16 Atom 0.007125 -0.003979 -0.003147 17 Atom 0.002740 -0.001344 -0.001396 18 Atom 0.002973 -0.001296 -0.001677 19 Atom 0.003311 -0.001767 -0.001544 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001219 -0.001215 -0.001247 2 Atom -0.003554 -0.006402 0.001083 3 Atom 0.025440 -0.015031 -0.013361 4 Atom 0.024832 -0.044173 -0.602804 5 Atom -0.025600 0.013008 -0.015312 6 Atom -0.000003 0.005861 0.000339 7 Atom -0.002362 0.000453 -0.000519 8 Atom 0.001358 -0.004866 -0.001446 9 Atom 0.002745 0.005955 0.000828 10 Atom -0.008526 0.002806 -0.008276 11 Atom -0.012727 -0.004197 0.005660 12 Atom 0.005080 0.002430 0.041077 13 Atom 0.008572 -0.003878 -0.007798 14 Atom 0.014061 0.004988 0.005130 15 Atom -0.003937 0.004805 -0.002262 16 Atom -0.004359 -0.005668 0.001629 17 Atom -0.000118 -0.000148 -0.000141 18 Atom 0.001772 0.000892 0.000207 19 Atom 0.001090 -0.001020 -0.000647 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -0.423 -0.151 -0.141 -0.0507 0.8321 0.5523 1 C(13) Bbb -0.0011 -0.147 -0.053 -0.049 0.3347 -0.5069 0.7944 Bcc 0.0042 0.570 0.203 0.190 0.9410 0.2251 -0.2528 Baa -0.0102 -1.364 -0.487 -0.455 -0.0081 0.8589 -0.5121 2 C(13) Bbb -0.0096 -1.287 -0.459 -0.429 0.2581 0.4965 0.8288 Bcc 0.0198 2.651 0.946 0.884 0.9661 -0.1255 -0.2257 Baa -0.0211 -2.828 -1.009 -0.943 -0.5985 0.7896 0.1353 3 C(13) Bbb -0.0179 -2.396 -0.855 -0.799 0.3833 0.1340 0.9138 Bcc 0.0389 5.224 1.864 1.742 0.7035 0.5988 -0.3829 Baa -0.4712 -63.226 -22.560 -21.090 0.0200 0.8709 0.4911 4 C(13) Bbb -0.4697 -63.028 -22.490 -21.024 0.9992 -0.0351 0.0215 Bcc 0.9409 126.254 45.051 42.114 -0.0359 -0.4902 0.8709 Baa -0.0209 -2.808 -1.002 -0.937 0.6602 0.7185 0.2187 5 C(13) Bbb -0.0180 -2.414 -0.861 -0.805 -0.4235 0.1156 0.8985 Bcc 0.0389 5.222 1.863 1.742 -0.6203 0.6858 -0.3806 Baa -0.0098 -1.319 -0.471 -0.440 -0.1841 -0.4734 0.8614 6 C(13) Bbb -0.0090 -1.212 -0.433 -0.404 -0.1017 0.8808 0.4624 Bcc 0.0189 2.531 0.903 0.844 0.9776 0.0024 0.2103 Baa -0.0037 -1.949 -0.695 -0.650 0.1602 0.7653 0.6234 7 H(1) Bbb -0.0029 -1.523 -0.543 -0.508 -0.2011 -0.5930 0.7797 Bcc 0.0065 3.471 1.239 1.158 0.9664 -0.2503 0.0589 Baa -0.0081 -4.301 -1.535 -1.435 0.1321 0.6551 0.7439 8 H(1) Bbb -0.0059 -3.143 -1.121 -1.048 -0.2189 0.7512 -0.6227 Bcc 0.0140 7.443 2.656 2.483 0.9668 0.0806 -0.2426 Baa -0.0059 -3.156 -1.126 -1.053 -0.4170 0.5516 0.7224 9 H(1) Bbb -0.0052 -2.779 -0.991 -0.927 0.0881 0.8156 -0.5719 Bcc 0.0111 5.934 2.117 1.979 0.9046 0.1748 0.3887 Baa -0.0101 -5.369 -1.916 -1.791 0.4908 0.7116 0.5028 10 H(1) Bbb -0.0036 -1.944 -0.694 -0.648 -0.7023 -0.0184 0.7116 Bcc 0.0137 7.313 2.610 2.439 -0.5157 0.7023 -0.4907 Baa -0.0110 -5.878 -2.097 -1.961 0.8462 0.4098 0.3405 11 H(1) Bbb -0.0089 -4.770 -1.702 -1.591 -0.1805 -0.3809 0.9068 Bcc 0.0200 10.648 3.799 3.552 -0.5013 0.8289 0.2484 Baa -0.0583 -31.119 -11.104 -10.380 0.9977 -0.0673 0.0035 12 H(1) Bbb -0.0131 -6.998 -2.497 -2.334 0.0550 0.7822 -0.6206 Bcc 0.0714 38.117 13.601 12.715 0.0390 0.6194 0.7841 Baa -0.0101 -5.378 -1.919 -1.794 -0.3941 0.7707 0.5007 13 H(1) Bbb -0.0036 -1.947 -0.695 -0.650 0.6900 -0.1118 0.7152 Bcc 0.0137 7.325 2.614 2.443 0.6072 0.6273 -0.4877 Baa -0.0110 -5.879 -2.098 -1.961 0.7841 -0.5156 -0.3454 14 H(1) Bbb -0.0089 -4.774 -1.703 -1.592 0.1302 -0.4074 0.9039 Bcc 0.0200 10.653 3.801 3.553 0.6068 0.7537 0.2524 Baa -0.0081 -4.335 -1.547 -1.446 -0.0441 0.6760 0.7356 15 H(1) Bbb -0.0058 -3.074 -1.097 -1.025 0.3319 0.7044 -0.6274 Bcc 0.0139 7.408 2.643 2.471 0.9423 -0.2165 0.2554 Baa -0.0058 -3.110 -1.110 -1.037 0.4831 0.5143 0.7086 16 H(1) Bbb -0.0052 -2.798 -0.998 -0.933 0.0121 0.8053 -0.5927 Bcc 0.0111 5.908 2.108 1.971 0.8755 -0.2950 -0.3828 Baa -0.0015 -0.812 -0.290 -0.271 0.0443 0.6379 0.7688 17 H(1) Bbb -0.0012 -0.654 -0.234 -0.218 -0.0010 0.7696 -0.6385 Bcc 0.0027 1.466 0.523 0.489 0.9990 -0.0275 -0.0347 Baa -0.0020 -1.068 -0.381 -0.356 -0.3680 0.7718 0.5186 18 H(1) Bbb -0.0018 -0.941 -0.336 -0.314 0.0448 -0.5423 0.8390 Bcc 0.0038 2.009 0.717 0.670 0.9287 0.3320 0.1650 Baa -0.0023 -1.238 -0.442 -0.413 -0.0443 0.7949 0.6051 19 H(1) Bbb -0.0015 -0.777 -0.277 -0.259 0.2943 -0.5685 0.7683 Bcc 0.0038 2.015 0.719 0.672 0.9547 0.2121 -0.2088 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007893570 -0.000125995 0.013493057 2 6 0.016742850 0.000408323 -0.019890370 3 6 -0.034797979 0.015902162 0.028060462 4 6 0.050117016 -0.030524918 -0.034375978 5 6 -0.031375333 0.015990372 0.023539127 6 6 0.008375950 0.000326235 -0.011553947 7 1 0.002133906 -0.000291563 0.006627888 8 1 -0.000976233 0.001277368 0.004109708 9 1 -0.001158170 -0.001891326 0.004678374 10 1 0.003392944 -0.004169712 -0.005488695 11 1 0.005499937 0.001402741 -0.003849354 12 1 -0.013654829 0.005232650 0.009775602 13 1 0.005925138 -0.004571650 -0.001890750 14 1 0.005065692 0.001804149 -0.004355825 15 1 -0.003645080 0.001157325 0.003739016 16 1 -0.004189353 -0.001760263 0.003699443 17 1 -0.001936473 -0.000024586 -0.006594861 18 1 0.001131819 0.001881864 -0.004780070 19 1 0.001241768 -0.002023176 -0.004942827 ------------------------------------------------------------------- Cartesian Forces: Max 0.050117016 RMS 0.013624355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032260133 RMS 0.006052313 Search for a local minimum. Step number 1 out of a maximum of 100 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 --- 0.02577 0.03840 0.04356 0.04356 0.04896 Eigenvalues --- 0.05410 0.05410 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.07655 0.08669 0.08669 0.10325 Eigenvalues --- 0.11701 0.12376 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21983 0.21983 0.23444 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-2.36035893D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10248029 RMS(Int)= 0.00562854 Iteration 2 RMS(Cart)= 0.00734542 RMS(Int)= 0.00400277 Iteration 3 RMS(Cart)= 0.00001961 RMS(Int)= 0.00400275 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00400275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00282 0.00000 0.00915 0.00915 2.91933 R2 2.05980 0.00402 0.00000 0.01083 0.01083 2.07063 R3 2.05980 0.00366 0.00000 0.00986 0.00986 2.06966 R4 2.05980 0.00388 0.00000 0.01045 0.01045 2.07025 R5 2.91018 0.00372 0.00000 0.01206 0.01206 2.92224 R6 2.05980 0.00391 0.00000 0.01052 0.01052 2.07032 R7 2.05980 0.00465 0.00000 0.01250 0.01250 2.07230 R8 2.91018 -0.00654 0.00000 -0.02117 -0.02117 2.88901 R9 2.05980 0.00716 0.00000 0.01925 0.01925 2.07905 R10 2.05980 0.00531 0.00000 0.01429 0.01429 2.07409 R11 2.91018 -0.00728 0.00000 -0.02357 -0.02357 2.88661 R12 2.05980 0.00542 0.00000 0.01459 0.01459 2.07439 R13 2.91018 0.00386 0.00000 0.01251 0.01251 2.92269 R14 2.05980 0.00683 0.00000 0.01838 0.01838 2.07818 R15 2.05980 0.00502 0.00000 0.01351 0.01351 2.07331 R16 2.05980 0.00422 0.00000 0.01136 0.01136 2.07116 R17 2.05980 0.00287 0.00000 0.00773 0.00773 2.06753 R18 2.05980 0.00365 0.00000 0.00982 0.00982 2.06962 A1 1.91063 0.00664 0.00000 0.03743 0.03700 1.94763 A2 1.91063 0.00340 0.00000 0.01787 0.01760 1.92823 A3 1.91063 0.00357 0.00000 0.01884 0.01856 1.92920 A4 1.91063 -0.00481 0.00000 -0.02500 -0.02540 1.88524 A5 1.91063 -0.00487 0.00000 -0.02517 -0.02559 1.88504 A6 1.91063 -0.00394 0.00000 -0.02397 -0.02406 1.88657 A7 1.91063 0.01239 0.00000 0.06016 0.05980 1.97044 A8 1.91063 -0.00248 0.00000 -0.00175 -0.00192 1.90871 A9 1.91063 -0.00286 0.00000 -0.00493 -0.00510 1.90553 A10 1.91063 -0.00367 0.00000 -0.01273 -0.01329 1.89734 A11 1.91063 -0.00340 0.00000 -0.01128 -0.01174 1.89889 A12 1.91063 0.00003 0.00000 -0.02946 -0.02978 1.88085 A13 1.91063 0.01641 0.00000 0.07704 0.07647 1.98711 A14 1.91063 -0.00280 0.00000 -0.00780 -0.00745 1.90318 A15 1.91063 -0.00389 0.00000 -0.00579 -0.00681 1.90382 A16 1.91063 -0.00653 0.00000 -0.03249 -0.03273 1.87791 A17 1.91063 -0.00326 0.00000 0.00064 -0.00047 1.91017 A18 1.91063 0.00006 0.00000 -0.03160 -0.03203 1.87860 A19 1.91063 0.03226 0.00000 0.16473 0.14636 2.05699 A20 1.91063 -0.00321 0.00000 0.08734 0.06494 1.97558 A21 1.91063 -0.00335 0.00000 0.08625 0.06375 1.97438 A22 1.91063 0.01451 0.00000 0.06900 0.06844 1.97907 A23 1.91063 -0.00634 0.00000 -0.03404 -0.03439 1.87625 A24 1.91063 -0.00300 0.00000 -0.00022 -0.00141 1.90923 A25 1.91063 -0.00184 0.00000 -0.00206 -0.00161 1.90902 A26 1.91063 -0.00292 0.00000 0.00021 -0.00061 1.91002 A27 1.91063 -0.00041 0.00000 -0.03289 -0.03325 1.87738 A28 1.91063 0.00677 0.00000 0.03847 0.03806 1.94869 A29 1.91063 0.00284 0.00000 0.01483 0.01460 1.92523 A30 1.91063 0.00332 0.00000 0.01711 0.01687 1.92750 A31 1.91063 -0.00445 0.00000 -0.02225 -0.02264 1.88800 A32 1.91063 -0.00483 0.00000 -0.02506 -0.02546 1.88517 A33 1.91063 -0.00365 0.00000 -0.02310 -0.02315 1.88748 D1 3.14159 0.00003 0.00000 -0.00034 -0.00037 3.14123 D2 -1.04720 0.00160 0.00000 0.01984 0.01996 -1.02724 D3 1.04720 -0.00164 0.00000 -0.02034 -0.02042 1.02677 D4 -1.04720 0.00030 0.00000 0.00291 0.00295 -1.04425 D5 1.04720 0.00186 0.00000 0.02308 0.02328 1.07048 D6 3.14159 -0.00137 0.00000 -0.01710 -0.01711 3.12449 D7 1.04720 -0.00026 0.00000 -0.00397 -0.00409 1.04311 D8 3.14159 0.00131 0.00000 0.01621 0.01624 -3.12535 D9 -1.04720 -0.00193 0.00000 -0.02397 -0.02414 -1.07134 D10 3.14159 0.00125 0.00000 0.01610 0.01612 -3.12548 D11 -1.04720 0.00158 0.00000 0.01871 0.01878 -1.02842 D12 1.04720 -0.00244 0.00000 -0.02831 -0.02845 1.01874 D13 1.04720 -0.00105 0.00000 -0.01080 -0.01065 1.03655 D14 3.14159 -0.00072 0.00000 -0.00819 -0.00799 3.13360 D15 -1.04720 -0.00474 0.00000 -0.05521 -0.05522 -1.10242 D16 -1.04720 0.00325 0.00000 0.03999 0.03994 -1.00726 D17 1.04720 0.00358 0.00000 0.04260 0.04260 1.08980 D18 3.14159 -0.00044 0.00000 -0.00442 -0.00463 3.13696 D19 3.14159 0.00664 0.00000 0.12332 0.12554 -3.01605 D20 1.04720 -0.00705 0.00000 -0.13668 -0.13990 0.90729 D21 1.04720 0.00402 0.00000 0.10559 0.10870 1.15590 D22 -1.04720 -0.00967 0.00000 -0.15441 -0.15674 -1.20394 D23 -1.04720 0.00994 0.00000 0.16379 0.16663 -0.88057 D24 3.14159 -0.00375 0.00000 -0.09620 -0.09882 3.04277 D25 3.14159 -0.00666 0.00000 -0.12303 -0.12523 3.01637 D26 -1.04720 -0.00391 0.00000 -0.10415 -0.10726 -1.15446 D27 1.04720 -0.01014 0.00000 -0.16542 -0.16805 0.87915 D28 -1.04720 0.00711 0.00000 0.13763 0.14073 -0.90647 D29 1.04720 0.00987 0.00000 0.15651 0.15869 1.20589 D30 3.14159 0.00364 0.00000 0.09525 0.09791 -3.04369 D31 3.14159 -0.00123 0.00000 -0.01613 -0.01618 3.12541 D32 -1.04720 -0.00079 0.00000 -0.01074 -0.01071 -1.05791 D33 1.04720 -0.00150 0.00000 -0.01947 -0.01962 1.02758 D34 1.04720 -0.00123 0.00000 -0.01543 -0.01559 1.03161 D35 3.14159 -0.00079 0.00000 -0.01005 -0.01012 3.13147 D36 -1.04720 -0.00150 0.00000 -0.01877 -0.01903 -1.06623 D37 -1.04720 0.00220 0.00000 0.02598 0.02620 -1.02100 D38 1.04720 0.00263 0.00000 0.03137 0.03167 1.07887 D39 3.14159 0.00193 0.00000 0.02264 0.02277 -3.11883 Item Value Threshold Converged? Maximum Force 0.032260 0.000450 NO RMS Force 0.006052 0.000300 NO Maximum Displacement 0.270580 0.001800 NO RMS Displacement 0.096878 0.001200 NO Predicted change in Energy=-1.635684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076068 0.050719 -0.049688 2 6 0 0.002732 -0.009948 1.491948 3 6 0 1.455791 -0.060174 2.018628 4 6 0 1.558800 -0.143185 3.541690 5 6 0 2.946138 -0.028516 4.170561 6 6 0 2.915652 0.051090 5.714828 7 1 0 3.925246 0.116103 6.136409 8 1 0 2.353261 0.931948 6.038613 9 1 0 2.430130 -0.836605 6.134016 10 1 0 3.523170 -0.912406 3.862057 11 1 0 3.455928 0.856299 3.769376 12 1 0 0.955930 -0.953223 3.972242 13 1 0 1.958033 -0.946188 1.602524 14 1 0 1.996962 0.826239 1.663590 15 1 0 -0.494547 0.869380 1.915927 16 1 0 -0.532156 -0.899673 1.845280 17 1 0 -1.113944 0.085202 -0.399325 18 1 0 0.437549 0.942321 -0.424840 19 1 0 0.401817 -0.829364 -0.493835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544841 0.000000 3 C 2.576203 1.546381 0.000000 4 C 3.950745 2.576925 1.528797 0.000000 5 C 5.191388 3.979818 2.617815 1.527526 0.000000 6 C 6.494617 5.130453 3.975610 2.569304 1.546618 7 H 7.367672 6.080544 4.804727 3.521344 2.200937 8 H 6.614047 5.204259 4.236749 2.832261 2.182570 9 H 6.731016 5.303246 4.299838 2.821383 2.185047 10 H 5.402211 4.338817 2.898032 2.133796 1.099728 11 H 5.263954 4.226302 2.811689 2.156364 1.097148 12 H 4.271866 2.819612 2.205449 1.097720 2.203484 13 H 2.803783 2.170708 1.100187 2.136485 2.900567 14 H 2.798966 2.169245 1.097563 2.158478 2.813617 15 H 2.170017 1.095565 2.162969 2.807958 4.210452 16 H 2.168448 1.096613 2.164888 2.796816 4.273684 17 H 1.095728 2.198393 3.531454 4.767317 6.114005 18 H 1.095215 2.184024 2.830609 4.262498 5.324777 19 H 1.095530 2.184959 2.831074 4.253811 5.373222 6 7 8 9 10 6 C 0.000000 7 H 1.096009 0.000000 8 H 1.094090 1.773783 0.000000 9 H 1.095196 1.772860 1.772792 0.000000 10 H 2.174894 2.528274 3.083460 2.522356 0.000000 11 H 2.173717 2.524083 2.524091 3.083782 1.772407 12 H 2.808161 3.826737 3.126707 2.619186 2.569928 13 H 4.338508 5.055146 4.833476 4.557336 2.748870 14 H 4.225799 4.922263 4.390779 4.789300 3.191466 15 H 5.170175 6.157472 5.011034 5.408919 4.806687 16 H 5.269225 6.270089 5.409668 5.212713 4.529153 17 H 7.322682 8.252891 7.361082 7.489642 6.376318 18 H 6.680630 7.476406 6.741386 7.081917 5.598085 19 H 6.755891 7.567601 7.041536 6.931271 5.359434 11 12 13 14 15 11 H 0.000000 12 H 3.092817 0.000000 13 H 3.191849 2.572902 0.000000 14 H 2.561995 3.095174 1.773906 0.000000 15 H 4.363680 3.107121 3.067517 2.504626 0.000000 16 H 4.763444 2.596388 2.502427 3.067283 1.770863 17 H 6.233489 4.947049 3.808964 3.805587 2.521701 18 H 5.168120 4.816237 3.160466 2.608982 2.520578 19 H 5.508541 4.502024 2.613460 3.152775 3.081583 16 17 18 19 16 H 0.000000 17 H 2.519267 0.000000 18 H 3.080052 1.772692 0.000000 19 H 2.519664 1.772821 1.773388 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.234669 -0.168200 -0.054100 2 6 0 -1.877912 0.570466 -0.064809 3 6 0 -0.670544 -0.386959 0.065170 4 6 0 0.683090 0.323458 0.079413 5 6 0 1.942644 -0.539621 0.035242 6 6 0 3.244030 0.280918 -0.123309 7 1 0 4.129946 -0.364253 -0.135294 8 1 0 3.223090 0.849246 -1.057974 9 1 0 3.352460 0.989739 0.704501 10 1 0 1.984271 -1.112194 0.973234 11 1 0 1.862243 -1.259472 -0.788823 12 1 0 0.739674 1.131074 0.820726 13 1 0 -0.759719 -0.951621 1.005178 14 1 0 -0.695212 -1.109672 -0.760495 15 1 0 -1.779399 1.135587 -0.998188 16 1 0 -1.851407 1.287246 0.764699 17 1 0 -4.074391 0.529568 -0.146878 18 1 0 -3.290892 -0.878390 -0.885945 19 1 0 -3.360500 -0.727237 0.879618 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0705506 1.1149601 1.0784169 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 231.0435364361 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.75D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147300/Gau-2843951.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003791 -0.000111 -0.000135 Ang= -0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5014 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -236.414345132 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0107 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001070970 -0.000544841 0.007961044 2 6 0.005926998 -0.000523676 -0.006024979 3 6 -0.009487124 0.006357275 0.015540929 4 6 0.015783301 -0.013717866 -0.011504977 5 6 -0.016935102 0.006278539 0.004178012 6 6 0.000133774 -0.000919969 -0.007323019 7 1 -0.000030345 -0.000229450 -0.000630936 8 1 -0.000516873 0.000291114 0.001012857 9 1 -0.000449171 -0.000186461 0.001233268 10 1 0.004108466 -0.000712559 -0.000880239 11 1 0.002312722 -0.000801432 -0.001313108 12 1 -0.004026434 0.006098095 0.002689268 13 1 0.002593498 -0.000889813 -0.003588209 14 1 0.002438198 -0.000668092 -0.001763955 15 1 -0.001707327 -0.000470003 0.001418311 16 1 -0.001908388 0.000422658 0.001440221 17 1 0.000014951 0.000016178 0.000343853 18 1 0.000347919 0.000370184 -0.001423445 19 1 0.000329968 -0.000169881 -0.001364896 ------------------------------------------------------------------- Cartesian Forces: Max 0.016935102 RMS 0.005317507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012253399 RMS 0.002436874 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-02 DEPred=-1.64D-02 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 5.0454D-01 1.6271D+00 Trust test= 8.27D-01 RLast= 5.42D-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 0.00237 Eigenvalues --- 0.01988 0.03455 0.03844 0.03901 0.04735 Eigenvalues --- 0.05120 0.05268 0.05400 0.05401 0.05525 Eigenvalues --- 0.05553 0.08265 0.09376 0.09427 0.12168 Eigenvalues --- 0.12647 0.12863 0.12938 0.15414 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16165 0.21190 Eigenvalues --- 0.21971 0.22000 0.22421 0.28223 0.28519 Eigenvalues --- 0.28519 0.28519 0.32049 0.34272 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35325 RFO step: Lambda=-6.35292993D-03 EMin= 2.36800173D-03 Quartic linear search produced a step of 0.41163. Iteration 1 RMS(Cart)= 0.08059816 RMS(Int)= 0.00566449 Iteration 2 RMS(Cart)= 0.00778450 RMS(Int)= 0.00425144 Iteration 3 RMS(Cart)= 0.00001442 RMS(Int)= 0.00425142 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00425142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91933 -0.00561 0.00377 -0.03053 -0.02676 2.89256 R2 2.07063 -0.00012 0.00446 -0.00500 -0.00054 2.07008 R3 2.06966 0.00095 0.00406 -0.00038 0.00368 2.07334 R4 2.07025 0.00083 0.00430 -0.00109 0.00321 2.07346 R5 2.92224 -0.00466 0.00496 -0.02722 -0.02226 2.89998 R6 2.07032 0.00095 0.00433 -0.00068 0.00365 2.07397 R7 2.07230 0.00105 0.00514 -0.00109 0.00405 2.07635 R8 2.88901 -0.01225 -0.00871 -0.04958 -0.05829 2.83072 R9 2.07905 0.00326 0.00792 0.00474 0.01266 2.09171 R10 2.07409 0.00123 0.00588 -0.00113 0.00475 2.07885 R11 2.88661 -0.01159 -0.00970 -0.04540 -0.05510 2.83150 R12 2.07439 -0.00123 0.00601 -0.01092 -0.00492 2.06947 R13 2.92269 -0.00574 0.00515 -0.03254 -0.02739 2.89530 R14 2.07818 0.00298 0.00757 0.00399 0.01156 2.08974 R15 2.07331 0.00091 0.00556 -0.00208 0.00348 2.07679 R16 2.07116 -0.00028 0.00467 -0.00585 -0.00118 2.06998 R17 2.06753 0.00080 0.00318 -0.00009 0.00309 2.07062 R18 2.06962 0.00082 0.00404 -0.00087 0.00317 2.07279 A1 1.94763 -0.00103 0.01523 -0.02489 -0.00979 1.93784 A2 1.92823 0.00151 0.00725 0.00597 0.01307 1.94131 A3 1.92920 0.00145 0.00764 0.00524 0.01273 1.94193 A4 1.88524 -0.00037 -0.01045 0.00627 -0.00431 1.88093 A5 1.88504 -0.00032 -0.01053 0.00701 -0.00366 1.88139 A6 1.88657 -0.00133 -0.00991 0.00117 -0.00890 1.87767 A7 1.97044 -0.00150 0.02462 -0.02845 -0.00400 1.96644 A8 1.90871 0.00083 -0.00079 0.00979 0.00893 1.91764 A9 1.90553 0.00067 -0.00210 0.00963 0.00746 1.91299 A10 1.89734 0.00059 -0.00547 0.01109 0.00538 1.90272 A11 1.89889 0.00077 -0.00483 0.01272 0.00769 1.90658 A12 1.88085 -0.00138 -0.01226 -0.01446 -0.02682 1.85403 A13 1.98711 -0.00181 0.03148 -0.03548 -0.00427 1.98284 A14 1.90318 -0.00013 -0.00307 -0.00051 -0.00345 1.89973 A15 1.90382 0.00135 -0.00280 0.01489 0.01163 1.91546 A16 1.87791 0.00180 -0.01347 0.03406 0.02050 1.89841 A17 1.91017 0.00064 -0.00019 0.01018 0.00950 1.91967 A18 1.87860 -0.00191 -0.01318 -0.02302 -0.03637 1.84224 A19 2.05699 0.00261 0.06025 -0.00718 0.03109 2.08808 A20 1.97558 0.00069 0.02673 0.06646 0.06968 2.04525 A21 1.97438 0.00072 0.02624 0.06716 0.06986 2.04424 A22 1.97907 -0.00136 0.02817 -0.02954 -0.00164 1.97744 A23 1.87625 0.00174 -0.01415 0.03517 0.02089 1.89714 A24 1.90923 0.00058 -0.00058 0.01063 0.00953 1.91876 A25 1.90902 -0.00037 -0.00066 -0.00519 -0.00572 1.90331 A26 1.91002 0.00108 -0.00025 0.00976 0.00912 1.91914 A27 1.87738 -0.00173 -0.01369 -0.02052 -0.03437 1.84301 A28 1.94869 -0.00128 0.01566 -0.02725 -0.01171 1.93698 A29 1.92523 0.00111 0.00601 0.00407 0.00996 1.93519 A30 1.92750 0.00140 0.00694 0.00513 0.01195 1.93945 A31 1.88800 0.00003 -0.00932 0.00922 -0.00022 1.88778 A32 1.88517 -0.00020 -0.01048 0.00767 -0.00293 1.88224 A33 1.88748 -0.00112 -0.00953 0.00213 -0.00751 1.87997 D1 3.14123 0.00005 -0.00015 0.00043 0.00027 3.14149 D2 -1.02724 0.00038 0.00822 0.00252 0.01079 -1.01644 D3 1.02677 -0.00041 -0.00841 -0.00369 -0.01214 1.01464 D4 -1.04425 -0.00009 0.00121 -0.00411 -0.00292 -1.04717 D5 1.07048 0.00024 0.00958 -0.00202 0.00761 1.07808 D6 3.12449 -0.00055 -0.00704 -0.00823 -0.01533 3.10916 D7 1.04311 0.00016 -0.00168 0.00455 0.00287 1.04598 D8 -3.12535 0.00049 0.00669 0.00664 0.01339 -3.11196 D9 -1.07134 -0.00030 -0.00994 0.00043 -0.00954 -1.08088 D10 -3.12548 -0.00008 0.00663 -0.00141 0.00524 -3.12024 D11 -1.02842 0.00094 0.00773 0.01837 0.02612 -1.00230 D12 1.01874 -0.00067 -0.01171 -0.00111 -0.01288 1.00586 D13 1.03655 -0.00056 -0.00438 -0.00296 -0.00727 1.02927 D14 3.13360 0.00046 -0.00329 0.01683 0.01361 -3.13597 D15 -1.10242 -0.00115 -0.02273 -0.00265 -0.02540 -1.12782 D16 -1.00726 0.00032 0.01644 0.00107 0.01750 -0.98976 D17 1.08980 0.00134 0.01754 0.02085 0.03839 1.12818 D18 3.13696 -0.00026 -0.00191 0.00138 -0.00062 3.13634 D19 -3.01605 0.00208 0.05168 0.07897 0.13216 -2.88389 D20 0.90729 -0.00287 -0.05759 -0.09926 -0.15876 0.74854 D21 1.15590 0.00212 0.04475 0.07811 0.12471 1.28061 D22 -1.20394 -0.00283 -0.06452 -0.10012 -0.16621 -1.37015 D23 -0.88057 0.00305 0.06859 0.08111 0.15147 -0.72910 D24 3.04277 -0.00190 -0.04068 -0.09711 -0.13945 2.90333 D25 3.01637 -0.00206 -0.05155 -0.07659 -0.12965 2.88672 D26 -1.15446 -0.00217 -0.04415 -0.07725 -0.12325 -1.27771 D27 0.87915 -0.00295 -0.06917 -0.07657 -0.14744 0.73171 D28 -0.90647 0.00287 0.05793 0.10125 0.16104 -0.74543 D29 1.20589 0.00277 0.06532 0.10059 0.16744 1.37333 D30 -3.04369 0.00199 0.04030 0.10127 0.14325 -2.90043 D31 3.12541 0.00009 -0.00666 0.00130 -0.00540 3.12001 D32 -1.05791 0.00003 -0.00441 -0.00231 -0.00676 -1.06466 D33 1.02758 0.00024 -0.00807 0.00618 -0.00193 1.02565 D34 1.03161 -0.00098 -0.00642 -0.02042 -0.02688 1.00472 D35 3.13147 -0.00104 -0.00417 -0.02403 -0.02824 3.10323 D36 -1.06623 -0.00083 -0.00783 -0.01553 -0.02341 -1.08964 D37 -1.02100 0.00070 0.01079 0.00175 0.01262 -1.00838 D38 1.07887 0.00064 0.01304 -0.00187 0.01126 1.09013 D39 -3.11883 0.00084 0.00937 0.00663 0.01609 -3.10274 Item Value Threshold Converged? Maximum Force 0.012253 0.000450 NO RMS Force 0.002437 0.000300 NO Maximum Displacement 0.262252 0.001800 NO RMS Displacement 0.082145 0.001200 NO Predicted change in Energy=-3.515789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072193 0.099926 0.003208 2 6 0 0.035997 -0.027484 1.524734 3 6 0 1.489080 -0.127249 2.008053 4 6 0 1.618303 -0.281963 3.492379 5 6 0 2.947638 -0.060967 4.147459 6 6 0 2.854968 0.095780 5.668726 7 1 0 3.848040 0.233257 6.110061 8 1 0 2.239821 0.962488 5.935236 9 1 0 2.401631 -0.789893 6.130462 10 1 0 3.605601 -0.918105 3.912316 11 1 0 3.439884 0.818385 3.709035 12 1 0 0.927735 -0.974426 3.985225 13 1 0 1.970746 -0.994081 1.516323 14 1 0 2.054185 0.754452 1.671253 15 1 0 -0.442680 0.834762 2.006294 16 1 0 -0.519040 -0.914176 1.860858 17 1 0 -1.119012 0.169035 -0.312043 18 1 0 0.446250 0.996784 -0.358216 19 1 0 0.373469 -0.766507 -0.501362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530679 0.000000 3 C 2.551192 1.534601 0.000000 4 C 3.895886 2.537731 1.497951 0.000000 5 C 5.130310 3.918860 2.590144 1.498366 0.000000 6 C 6.377019 5.013428 3.913556 2.531505 1.532126 7 H 7.258075 5.968659 4.745643 3.476987 2.179243 8 H 6.424825 5.028858 4.144141 2.811138 2.178213 9 H 6.667444 5.233567 4.273886 2.798406 2.182144 10 H 5.462937 4.385867 2.954883 2.128468 1.105845 11 H 5.155969 4.131962 2.755576 2.139127 1.098992 12 H 4.243883 2.783148 2.223066 1.095119 2.222776 13 H 2.767664 2.162783 1.106887 2.129818 2.957685 14 H 2.780694 2.169326 1.100079 2.140245 2.755860 15 H 2.165548 1.097498 2.158047 2.775459 4.108671 16 H 2.163085 1.098757 2.161820 2.762207 4.239619 17 H 1.095440 2.178627 3.503252 4.708494 6.039677 18 H 1.097162 2.182414 2.819605 4.223266 5.260883 19 H 1.097229 2.182912 2.819646 4.211218 5.360566 6 7 8 9 10 6 C 0.000000 7 H 1.095386 0.000000 8 H 1.095726 1.774461 0.000000 9 H 1.096873 1.771821 1.770631 0.000000 10 H 2.162496 2.492889 3.081264 2.527083 0.000000 11 H 2.169026 2.504774 2.533158 3.086719 1.756184 12 H 2.773759 3.808098 3.045611 2.609303 2.679450 13 H 4.383161 5.112047 4.840182 4.638710 2.901604 14 H 4.129757 4.815868 4.273089 4.731835 3.197922 15 H 4.983371 5.967663 4.759066 5.266723 4.805626 16 H 5.186887 6.200300 5.266284 5.174484 4.606643 17 H 7.181050 8.119061 7.137214 7.404076 6.430323 18 H 6.552690 7.348044 6.544128 7.008471 5.646746 19 H 6.706069 7.535456 6.921162 6.935061 5.472679 11 12 13 14 15 11 H 0.000000 12 H 3.098603 0.000000 13 H 3.201778 2.680249 0.000000 14 H 2.465118 3.100382 1.757366 0.000000 15 H 4.239564 3.011207 3.067469 2.520523 0.000000 16 H 4.700065 2.570938 2.514781 3.072744 1.756636 17 H 6.113449 4.895221 3.773905 3.787526 2.505056 18 H 5.053335 4.794056 3.130738 2.600562 2.531275 19 H 5.444467 4.525473 2.583435 3.139806 3.085207 16 17 18 19 16 H 0.000000 17 H 2.500962 0.000000 18 H 3.083478 1.771255 0.000000 19 H 2.529518 1.771603 1.770588 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.188035 -0.138131 -0.120078 2 6 0 -1.832766 0.569102 -0.042331 3 6 0 -0.661666 -0.411383 0.106582 4 6 0 0.673023 0.260145 0.213882 5 6 0 1.923967 -0.544037 0.030764 6 6 0 3.172342 0.317757 -0.184363 7 1 0 4.066055 -0.306415 -0.291872 8 1 0 3.073028 0.930458 -1.087330 9 1 0 3.335563 0.995453 0.662524 10 1 0 2.072316 -1.177438 0.925017 11 1 0 1.800975 -1.242380 -0.808863 12 1 0 0.737734 1.144968 0.855899 13 1 0 -0.824124 -1.027609 1.011608 14 1 0 -0.659966 -1.119026 -0.735684 15 1 0 -1.677395 1.177753 -0.942279 16 1 0 -1.829757 1.268105 0.805403 17 1 0 -4.003594 0.585528 -0.225778 18 1 0 -3.231787 -0.819718 -0.978734 19 1 0 -3.380234 -0.730393 0.783357 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4800205 1.1505760 1.1129563 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 233.0684201397 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147300/Gau-2843951.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999854 -0.017059 -0.000203 0.000082 Ang= -1.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -236.418276576 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001391568 0.000025324 -0.000000286 2 6 0.000820515 -0.000012967 -0.002165843 3 6 -0.003094151 -0.001008220 0.004462622 4 6 0.004110111 -0.001818339 -0.002695159 5 6 -0.004755975 -0.001114493 0.001522486 6 6 0.001493224 0.000215762 0.000991976 7 1 0.000050043 0.000032969 0.000972081 8 1 0.000054744 -0.000049452 0.000188988 9 1 0.000051228 0.000134779 -0.000060735 10 1 0.002223830 0.000115315 0.000476826 11 1 0.000166034 0.000154286 -0.000352145 12 1 0.000272941 0.002959600 -0.000236600 13 1 0.000236419 0.000057302 -0.002311882 14 1 0.000258170 0.000093268 -0.000101745 15 1 -0.000190180 0.000211240 0.000071189 16 1 0.000025382 -0.000111263 0.000140908 17 1 -0.000191170 0.000107310 -0.000940551 18 1 -0.000090275 -0.000098026 -0.000012443 19 1 -0.000049322 0.000105604 0.000050315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004755975 RMS 0.001429943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005330321 RMS 0.001026711 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.93D-03 DEPred=-3.52D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 8.4853D-01 1.6123D+00 Trust test= 1.12D+00 RLast= 5.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01367 0.03414 0.03778 0.03873 0.04321 Eigenvalues --- 0.04918 0.05242 0.05404 0.05412 0.05430 Eigenvalues --- 0.05455 0.08286 0.09403 0.09488 0.12186 Eigenvalues --- 0.12898 0.12943 0.14404 0.14989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16234 0.20268 Eigenvalues --- 0.21907 0.21918 0.22119 0.28152 0.28519 Eigenvalues --- 0.28519 0.28522 0.33871 0.34632 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34892 Eigenvalues --- 0.38202 RFO step: Lambda=-8.07899672D-04 EMin= 2.35957054D-03 Quartic linear search produced a step of 0.19553. Iteration 1 RMS(Cart)= 0.02339465 RMS(Int)= 0.00116277 Iteration 2 RMS(Cart)= 0.00103860 RMS(Int)= 0.00082650 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00082650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89256 0.00103 -0.00523 0.00308 -0.00216 2.89041 R2 2.07008 0.00046 -0.00011 0.00125 0.00114 2.07123 R3 2.07334 -0.00012 0.00072 -0.00054 0.00018 2.07351 R4 2.07346 -0.00013 0.00063 -0.00060 0.00002 2.07348 R5 2.89998 0.00192 -0.00435 0.00686 0.00250 2.90248 R6 2.07397 0.00028 0.00071 0.00079 0.00151 2.07548 R7 2.07635 0.00012 0.00079 0.00021 0.00100 2.07735 R8 2.83072 0.00105 -0.01140 0.00292 -0.00847 2.82225 R9 2.09171 0.00109 0.00248 0.00361 0.00609 2.09780 R10 2.07885 0.00024 0.00093 0.00059 0.00152 2.08037 R11 2.83150 0.00092 -0.01077 0.00256 -0.00821 2.82329 R12 2.06947 -0.00215 -0.00096 -0.00790 -0.00886 2.06062 R13 2.89530 0.00201 -0.00535 0.00703 0.00168 2.89698 R14 2.08974 0.00113 0.00226 0.00376 0.00602 2.09576 R15 2.07679 0.00034 0.00068 0.00090 0.00158 2.07838 R16 2.06998 0.00044 -0.00023 0.00115 0.00092 2.07090 R17 2.07062 -0.00002 0.00060 -0.00018 0.00042 2.07104 R18 2.07279 -0.00016 0.00062 -0.00069 -0.00007 2.07272 A1 1.93784 0.00125 -0.00191 0.00867 0.00675 1.94459 A2 1.94131 -0.00014 0.00256 -0.00173 0.00081 1.94212 A3 1.94193 -0.00022 0.00249 -0.00229 0.00018 1.94211 A4 1.88093 -0.00050 -0.00084 -0.00200 -0.00284 1.87809 A5 1.88139 -0.00045 -0.00071 -0.00153 -0.00224 1.87914 A6 1.87767 0.00000 -0.00174 -0.00140 -0.00317 1.87450 A7 1.96644 0.00215 -0.00078 0.01039 0.00959 1.97603 A8 1.91764 -0.00068 0.00175 -0.00257 -0.00084 1.91680 A9 1.91299 -0.00056 0.00146 -0.00230 -0.00085 1.91214 A10 1.90272 -0.00057 0.00105 -0.00118 -0.00015 1.90258 A11 1.90658 -0.00077 0.00150 -0.00414 -0.00265 1.90393 A12 1.85403 0.00032 -0.00524 -0.00087 -0.00611 1.84792 A13 1.98284 0.00173 -0.00083 0.00917 0.00826 1.99110 A14 1.89973 -0.00156 -0.00067 -0.00877 -0.00969 1.89004 A15 1.91546 -0.00028 0.00227 -0.00606 -0.00382 1.91164 A16 1.89841 0.00105 0.00401 0.02223 0.02624 1.92464 A17 1.91967 -0.00096 0.00186 -0.00852 -0.00660 1.91307 A18 1.84224 -0.00012 -0.00711 -0.00912 -0.01626 1.82598 A19 2.08808 0.00533 0.00608 0.02580 0.02752 2.11560 A20 2.04525 -0.00216 0.01362 -0.00281 0.00627 2.05152 A21 2.04424 -0.00222 0.01366 -0.00324 0.00586 2.05011 A22 1.97744 0.00173 -0.00032 0.00957 0.00918 1.98661 A23 1.89714 0.00097 0.00408 0.02143 0.02551 1.92265 A24 1.91876 -0.00105 0.00186 -0.00963 -0.00771 1.91105 A25 1.90331 -0.00145 -0.00112 -0.00779 -0.00917 1.89414 A26 1.91914 -0.00018 0.00178 -0.00527 -0.00352 1.91562 A27 1.84301 -0.00014 -0.00672 -0.00931 -0.01606 1.82695 A28 1.93698 0.00125 -0.00229 0.00843 0.00614 1.94312 A29 1.93519 0.00008 0.00195 0.00030 0.00223 1.93742 A30 1.93945 -0.00028 0.00234 -0.00301 -0.00068 1.93878 A31 1.88778 -0.00055 -0.00004 -0.00177 -0.00182 1.88595 A32 1.88224 -0.00048 -0.00057 -0.00241 -0.00298 1.87926 A33 1.87997 -0.00008 -0.00147 -0.00187 -0.00336 1.87661 D1 3.14149 -0.00006 0.00005 -0.00120 -0.00114 3.14035 D2 -1.01644 0.00020 0.00211 0.00255 0.00466 -1.01178 D3 1.01464 -0.00013 -0.00237 -0.00131 -0.00369 1.01095 D4 -1.04717 0.00006 -0.00057 0.00093 0.00036 -1.04681 D5 1.07808 0.00031 0.00149 0.00468 0.00617 1.08425 D6 3.10916 -0.00002 -0.00300 0.00082 -0.00219 3.10697 D7 1.04598 -0.00018 0.00056 -0.00355 -0.00298 1.04299 D8 -3.11196 0.00007 0.00262 0.00020 0.00283 -3.10913 D9 -1.08088 -0.00026 -0.00187 -0.00367 -0.00553 -1.08641 D10 -3.12024 -0.00051 0.00102 -0.00357 -0.00251 -3.12275 D11 -1.00230 0.00086 0.00511 0.02464 0.02969 -0.97260 D12 1.00586 -0.00030 -0.00252 0.00559 0.00311 1.00897 D13 1.02927 -0.00068 -0.00142 -0.00642 -0.00782 1.02145 D14 -3.13597 0.00069 0.00266 0.02179 0.02439 -3.11159 D15 -1.12782 -0.00047 -0.00497 0.00273 -0.00220 -1.13001 D16 -0.98976 -0.00033 0.00342 -0.00245 0.00100 -0.98876 D17 1.12818 0.00105 0.00751 0.02576 0.03320 1.16138 D18 3.13634 -0.00011 -0.00012 0.00670 0.00662 -3.14023 D19 -2.88389 0.00049 0.02584 -0.01761 0.00859 -2.87530 D20 0.74854 -0.00088 -0.03104 -0.05918 -0.09038 0.65816 D21 1.28061 0.00057 0.02438 -0.02849 -0.00398 1.27663 D22 -1.37015 -0.00080 -0.03250 -0.07006 -0.10295 -1.47310 D23 -0.72910 0.00065 0.02962 -0.02542 0.00449 -0.72461 D24 2.90333 -0.00072 -0.02727 -0.06698 -0.09448 2.80885 D25 2.88672 -0.00048 -0.02535 0.02382 -0.00189 2.88483 D26 -1.27771 -0.00050 -0.02410 0.03546 0.01125 -1.26646 D27 0.73171 -0.00070 -0.02883 0.03109 0.00198 0.73369 D28 -0.74543 0.00090 0.03149 0.06548 0.09711 -0.64832 D29 1.37333 0.00088 0.03274 0.07711 0.11024 1.48357 D30 -2.90043 0.00068 0.02801 0.07274 0.10097 -2.79946 D31 3.12001 0.00047 -0.00106 0.00338 0.00230 3.12231 D32 -1.06466 0.00065 -0.00132 0.00695 0.00560 -1.05906 D33 1.02565 0.00042 -0.00038 0.00281 0.00241 1.02806 D34 1.00472 -0.00088 -0.00526 -0.02476 -0.02996 0.97476 D35 3.10323 -0.00070 -0.00552 -0.02119 -0.02665 3.07658 D36 -1.08964 -0.00093 -0.00458 -0.02534 -0.02985 -1.11949 D37 -1.00838 0.00021 0.00247 -0.00628 -0.00385 -1.01223 D38 1.09013 0.00039 0.00220 -0.00270 -0.00054 1.08959 D39 -3.10274 0.00016 0.00315 -0.00685 -0.00374 -3.10648 Item Value Threshold Converged? Maximum Force 0.005330 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.133664 0.001800 NO RMS Displacement 0.022977 0.001200 NO Predicted change in Energy=-4.667431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085437 0.096362 0.001197 2 6 0 0.041178 -0.031423 1.520120 3 6 0 1.496560 -0.135608 1.999783 4 6 0 1.641503 -0.286787 3.478493 5 6 0 2.955673 -0.066609 4.154196 6 6 0 2.851456 0.087363 5.675894 7 1 0 3.838526 0.227112 6.130976 8 1 0 2.229605 0.949732 5.941833 9 1 0 2.397135 -0.800610 6.132129 10 1 0 3.645402 -0.905997 3.931369 11 1 0 3.445982 0.818748 3.723654 12 1 0 0.906716 -0.903694 3.996716 13 1 0 1.975394 -0.989871 1.477007 14 1 0 2.059585 0.747952 1.661751 15 1 0 -0.435297 0.829858 2.007377 16 1 0 -0.514380 -0.916020 1.862573 17 1 0 -1.134449 0.167280 -0.308415 18 1 0 0.430670 0.991756 -0.367412 19 1 0 0.354600 -0.769525 -0.509239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529538 0.000000 3 C 2.559467 1.535926 0.000000 4 C 3.901373 2.541943 1.493468 0.000000 5 C 5.149982 3.928597 2.602935 1.494020 0.000000 6 C 6.389649 5.018190 3.924188 2.536247 1.533014 7 H 7.279338 5.978853 4.762680 3.482336 2.184801 8 H 6.432637 5.030251 4.153923 2.818313 2.180772 9 H 6.675032 5.235724 4.281302 2.806560 2.182416 10 H 5.510910 4.423735 2.990325 2.145723 1.109031 11 H 5.181645 4.143796 2.771782 2.130365 1.099830 12 H 4.236585 2.764696 2.219372 1.090432 2.218949 13 H 2.757706 2.159091 1.110109 2.147500 2.996782 14 H 2.789826 2.168284 1.100883 2.132142 2.771059 15 H 2.164527 1.098296 2.159689 2.779241 4.112319 16 H 2.161859 1.099287 2.161423 2.766760 4.244326 17 H 1.096046 2.182916 3.513079 4.717283 6.057945 18 H 1.097255 2.182058 2.830315 4.229867 5.285898 19 H 1.097241 2.182046 2.828624 4.217957 5.385842 6 7 8 9 10 6 C 0.000000 7 H 1.095872 0.000000 8 H 1.095948 1.773860 0.000000 9 H 1.096838 1.770261 1.768608 0.000000 10 H 2.158815 2.481834 3.080613 2.532315 0.000000 11 H 2.167862 2.509845 2.533189 3.085960 1.748616 12 H 2.753878 3.798591 2.994779 2.606139 2.739466 13 H 4.422508 5.158656 4.874562 4.678017 2.969824 14 H 4.144489 4.838375 4.288208 4.743023 3.225140 15 H 4.981171 5.969333 4.753527 5.262573 4.833947 16 H 5.184308 6.202725 5.258407 5.169075 4.645837 17 H 7.190673 8.136326 7.141056 7.408745 6.478786 18 H 6.572647 7.377480 6.560831 7.023076 5.693460 19 H 6.724910 7.564620 6.934538 6.948430 5.528743 11 12 13 14 15 11 H 0.000000 12 H 3.080461 0.000000 13 H 3.237461 2.738327 0.000000 14 H 2.485670 3.083684 1.749642 0.000000 15 H 4.243826 2.960350 3.066617 2.520041 0.000000 16 H 4.707177 2.564027 2.520534 3.071552 1.753658 17 H 6.136965 4.883390 3.768004 3.797445 2.508130 18 H 5.085161 4.781733 3.116874 2.613486 2.532930 19 H 5.476918 4.541637 2.573072 3.150064 3.084692 16 17 18 19 16 H 0.000000 17 H 2.504239 0.000000 18 H 3.083110 1.769983 0.000000 19 H 2.530234 1.770651 1.768619 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.196797 -0.124068 -0.121839 2 6 0 -1.834368 0.565345 -0.032492 3 6 0 -0.664751 -0.420560 0.105543 4 6 0 0.673111 0.233257 0.219982 5 6 0 1.933981 -0.543819 0.023882 6 6 0 3.176336 0.331847 -0.175857 7 1 0 4.078826 -0.278066 -0.296080 8 1 0 3.072591 0.963984 -1.065094 9 1 0 3.334344 0.994515 0.683771 10 1 0 2.109775 -1.212302 0.891163 11 1 0 1.816692 -1.223651 -0.832679 12 1 0 0.735708 1.155803 0.797937 13 1 0 -0.854776 -1.065056 0.989205 14 1 0 -0.665166 -1.114060 -0.749442 15 1 0 -1.673453 1.189015 -0.922097 16 1 0 -1.826277 1.254830 0.823649 17 1 0 -4.009001 0.605564 -0.218169 18 1 0 -3.247866 -0.794022 -0.989319 19 1 0 -3.396473 -0.728572 0.771829 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5184799 1.1454259 1.1074684 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 232.8592352774 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.51D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147300/Gau-2843951.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999964 -0.008489 0.000021 -0.000068 Ang= -0.97 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -236.418847596 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148537 0.000158377 -0.001060048 2 6 -0.001029116 0.000074756 0.000844377 3 6 -0.000157972 -0.000046205 -0.001216813 4 6 0.001474959 -0.002369469 -0.000789362 5 6 0.001002130 -0.000045043 0.000454171 6 6 -0.000148621 0.000248406 0.001231885 7 1 -0.000050607 0.000023713 -0.000006098 8 1 0.000082496 0.000028523 0.000007516 9 1 0.000019151 -0.000096355 -0.000126683 10 1 -0.000553299 0.000238171 -0.000068470 11 1 0.000292125 0.000568948 -0.000085177 12 1 -0.001005108 0.000547906 0.000626399 13 1 -0.000228614 0.000246447 0.000511287 14 1 0.000099542 0.000518280 -0.000239059 15 1 0.000142521 0.000160327 -0.000181602 16 1 0.000241096 -0.000186795 -0.000114369 17 1 0.000034001 -0.000016612 -0.000005972 18 1 -0.000034694 0.000007390 0.000126099 19 1 -0.000031450 -0.000060765 0.000091921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369469 RMS 0.000579371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569561 RMS 0.000391353 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.71D-04 DEPred=-4.67D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.4270D+00 7.8725D-01 Trust test= 1.22D+00 RLast= 2.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00893 0.03351 0.03701 0.03872 0.04558 Eigenvalues --- 0.04968 0.05231 0.05363 0.05385 0.05403 Eigenvalues --- 0.05459 0.08389 0.09485 0.09639 0.12259 Eigenvalues --- 0.12972 0.13655 0.14978 0.15082 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16290 0.20381 Eigenvalues --- 0.21807 0.21892 0.21979 0.28140 0.28517 Eigenvalues --- 0.28519 0.28526 0.33790 0.34400 0.34775 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35921 Eigenvalues --- 0.36352 RFO step: Lambda=-1.49692041D-04 EMin= 2.31395733D-03 Quartic linear search produced a step of 0.26000. Iteration 1 RMS(Cart)= 0.01469375 RMS(Int)= 0.00042879 Iteration 2 RMS(Cart)= 0.00050684 RMS(Int)= 0.00023525 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00023525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89041 0.00087 -0.00056 0.00217 0.00161 2.89202 R2 2.07123 -0.00003 0.00030 -0.00084 -0.00055 2.07068 R3 2.07351 -0.00005 0.00005 -0.00062 -0.00057 2.07294 R4 2.07348 -0.00001 0.00001 -0.00051 -0.00050 2.07299 R5 2.90248 0.00088 0.00065 0.00206 0.00271 2.90519 R6 2.07548 -0.00002 0.00039 -0.00060 -0.00020 2.07528 R7 2.07735 -0.00001 0.00026 -0.00064 -0.00038 2.07697 R8 2.82225 0.00143 -0.00220 0.00536 0.00316 2.82541 R9 2.09780 -0.00053 0.00158 -0.00279 -0.00121 2.09660 R10 2.08037 0.00054 0.00039 0.00125 0.00164 2.08201 R11 2.82329 0.00134 -0.00214 0.00527 0.00313 2.82642 R12 2.06062 0.00067 -0.00230 0.00175 -0.00055 2.06007 R13 2.89698 0.00113 0.00044 0.00291 0.00335 2.90032 R14 2.09576 -0.00051 0.00157 -0.00272 -0.00115 2.09461 R15 2.07838 0.00062 0.00041 0.00153 0.00194 2.08032 R16 2.07090 -0.00005 0.00024 -0.00094 -0.00070 2.07020 R17 2.07104 -0.00002 0.00011 -0.00042 -0.00031 2.07073 R18 2.07272 0.00002 -0.00002 -0.00037 -0.00039 2.07233 A1 1.94459 0.00006 0.00176 -0.00266 -0.00091 1.94369 A2 1.94212 -0.00013 0.00021 -0.00150 -0.00129 1.94083 A3 1.94211 -0.00012 0.00005 -0.00148 -0.00143 1.94068 A4 1.87809 0.00004 -0.00074 0.00186 0.00112 1.87921 A5 1.87914 0.00002 -0.00058 0.00160 0.00102 1.88016 A6 1.87450 0.00014 -0.00082 0.00255 0.00173 1.87623 A7 1.97603 0.00016 0.00249 -0.00436 -0.00187 1.97416 A8 1.91680 -0.00014 -0.00022 -0.00064 -0.00086 1.91594 A9 1.91214 -0.00003 -0.00022 0.00003 -0.00020 1.91195 A10 1.90258 -0.00001 -0.00004 0.00109 0.00105 1.90362 A11 1.90393 -0.00016 -0.00069 -0.00091 -0.00160 1.90233 A12 1.84792 0.00018 -0.00159 0.00546 0.00387 1.85178 A13 1.99110 0.00001 0.00215 -0.00586 -0.00373 1.98738 A14 1.89004 0.00012 -0.00252 0.00100 -0.00158 1.88846 A15 1.91164 -0.00015 -0.00099 0.00032 -0.00069 1.91095 A16 1.92464 -0.00024 0.00682 -0.00176 0.00506 1.92970 A17 1.91307 0.00017 -0.00172 0.00302 0.00131 1.91438 A18 1.82598 0.00010 -0.00423 0.00413 -0.00011 1.82586 A19 2.11560 0.00157 0.00716 0.00466 0.01056 2.12616 A20 2.05152 -0.00067 0.00163 0.00553 0.00586 2.05738 A21 2.05011 -0.00060 0.00152 0.00616 0.00640 2.05650 A22 1.98661 -0.00002 0.00239 -0.00534 -0.00297 1.98364 A23 1.92265 -0.00027 0.00663 -0.00202 0.00461 1.92727 A24 1.91105 0.00017 -0.00200 0.00302 0.00103 1.91208 A25 1.89414 0.00018 -0.00238 0.00123 -0.00121 1.89292 A26 1.91562 -0.00012 -0.00091 0.00016 -0.00076 1.91486 A27 1.82695 0.00007 -0.00417 0.00368 -0.00051 1.82645 A28 1.94312 0.00005 0.00160 -0.00302 -0.00143 1.94169 A29 1.93742 0.00006 0.00058 0.00008 0.00066 1.93809 A30 1.93878 -0.00022 -0.00018 -0.00221 -0.00239 1.93639 A31 1.88595 -0.00005 -0.00047 0.00109 0.00062 1.88657 A32 1.87926 0.00007 -0.00077 0.00186 0.00108 1.88034 A33 1.87661 0.00011 -0.00087 0.00251 0.00164 1.87825 D1 3.14035 -0.00004 -0.00030 -0.00101 -0.00131 3.13904 D2 -1.01178 -0.00005 0.00121 -0.00310 -0.00189 -1.01366 D3 1.01095 0.00008 -0.00096 0.00313 0.00217 1.01312 D4 -1.04681 -0.00004 0.00009 -0.00147 -0.00138 -1.04819 D5 1.08425 -0.00005 0.00160 -0.00356 -0.00195 1.08229 D6 3.10697 0.00008 -0.00057 0.00267 0.00210 3.10908 D7 1.04299 -0.00003 -0.00078 -0.00024 -0.00101 1.04198 D8 -3.10913 -0.00004 0.00073 -0.00232 -0.00159 -3.11072 D9 -1.08641 0.00009 -0.00144 0.00391 0.00247 -1.08394 D10 -3.12275 0.00010 -0.00065 0.00223 0.00158 -3.12117 D11 -0.97260 -0.00011 0.00772 -0.00332 0.00438 -0.96822 D12 1.00897 -0.00001 0.00081 0.00224 0.00306 1.01202 D13 1.02145 0.00017 -0.00203 0.00523 0.00320 1.02466 D14 -3.11159 -0.00004 0.00634 -0.00032 0.00600 -3.10558 D15 -1.13001 0.00006 -0.00057 0.00524 0.00468 -1.12534 D16 -0.98876 0.00005 0.00026 -0.00136 -0.00109 -0.98986 D17 1.16138 -0.00016 0.00863 -0.00691 0.00170 1.16309 D18 -3.14023 -0.00006 0.00172 -0.00135 0.00038 -3.13985 D19 -2.87530 0.00033 0.00223 0.00778 0.01009 -2.86521 D20 0.65816 -0.00037 -0.02350 -0.04006 -0.06359 0.59457 D21 1.27663 0.00036 -0.00104 0.01201 0.01100 1.28763 D22 -1.47310 -0.00035 -0.02677 -0.03583 -0.06268 -1.53578 D23 -0.72461 0.00027 0.00117 0.00630 0.00752 -0.71709 D24 2.80885 -0.00043 -0.02456 -0.04154 -0.06615 2.74269 D25 2.88483 -0.00033 -0.00049 -0.00428 -0.00486 2.87997 D26 -1.26646 -0.00031 0.00292 -0.00799 -0.00509 -1.27156 D27 0.73369 -0.00028 0.00051 -0.00298 -0.00253 0.73116 D28 -0.64832 0.00036 0.02525 0.04338 0.06867 -0.57965 D29 1.48357 0.00038 0.02866 0.03968 0.06843 1.55200 D30 -2.79946 0.00041 0.02625 0.04468 0.07099 -2.72847 D31 3.12231 -0.00013 0.00060 -0.00280 -0.00221 3.12010 D32 -1.05906 -0.00012 0.00146 -0.00340 -0.00195 -1.06100 D33 1.02806 -0.00010 0.00063 -0.00164 -0.00103 1.02703 D34 0.97476 0.00010 -0.00779 0.00255 -0.00522 0.96954 D35 3.07658 0.00010 -0.00693 0.00196 -0.00496 3.07162 D36 -1.11949 0.00013 -0.00776 0.00371 -0.00404 -1.12352 D37 -1.01223 -0.00001 -0.00100 -0.00256 -0.00357 -1.01580 D38 1.08959 -0.00001 -0.00014 -0.00316 -0.00330 1.08629 D39 -3.10648 0.00002 -0.00097 -0.00140 -0.00238 -3.10886 Item Value Threshold Converged? Maximum Force 0.001570 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.082028 0.001800 NO RMS Displacement 0.014446 0.001200 NO Predicted change in Energy=-9.876211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092183 0.095189 0.002926 2 6 0 0.044176 -0.033842 1.521759 3 6 0 1.504746 -0.140190 1.989624 4 6 0 1.656393 -0.294799 3.468997 5 6 0 2.965745 -0.068108 4.155480 6 6 0 2.844745 0.082990 5.678009 7 1 0 3.826787 0.225294 6.142192 8 1 0 2.217026 0.942253 5.939497 9 1 0 2.389772 -0.808804 6.125560 10 1 0 3.664773 -0.900875 3.939945 11 1 0 3.454655 0.822511 3.731628 12 1 0 0.892797 -0.860286 4.003367 13 1 0 1.977715 -0.991613 1.458301 14 1 0 2.065040 0.745445 1.649651 15 1 0 -0.427664 0.828309 2.011740 16 1 0 -0.507325 -0.919831 1.866524 17 1 0 -1.143147 0.166282 -0.298910 18 1 0 0.421779 0.990966 -0.366843 19 1 0 0.344592 -0.770872 -0.509446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530390 0.000000 3 C 2.559796 1.537359 0.000000 4 C 3.901699 2.541471 1.495140 0.000000 5 C 5.159583 3.933602 2.613551 1.495677 0.000000 6 C 6.390013 5.013108 3.930597 2.536660 1.534785 7 H 7.284630 5.976931 4.771716 3.482396 2.185063 8 H 6.425950 5.019009 4.156985 2.819216 2.182687 9 H 6.668129 5.224689 4.282089 2.803458 2.182107 10 H 5.532358 4.439380 3.008008 2.150050 1.108421 11 H 5.197334 4.153099 2.786309 2.133332 1.100858 12 H 4.229261 2.749827 2.224451 1.090141 2.224364 13 H 2.753858 2.158686 1.109471 2.152137 3.017257 14 H 2.790726 2.169686 1.101753 2.135209 2.784298 15 H 2.164566 1.098189 2.161640 2.779975 4.112713 16 H 2.162314 1.099087 2.161348 2.764102 4.245817 17 H 1.095757 2.182801 3.513211 4.716687 6.064612 18 H 1.096952 2.181658 2.829358 4.229791 5.295735 19 H 1.096977 2.181571 2.826494 4.216097 5.396837 6 7 8 9 10 6 C 0.000000 7 H 1.095501 0.000000 8 H 1.095783 1.773823 0.000000 9 H 1.096631 1.770494 1.769368 0.000000 10 H 2.159005 2.478789 3.080795 2.531999 0.000000 11 H 2.169627 2.511169 2.533920 3.086435 1.748601 12 H 2.739398 3.789638 2.958265 2.597554 2.772999 13 H 4.439870 5.180614 4.886534 4.688978 3.002158 14 H 4.156255 4.853579 4.297046 4.749200 3.242679 15 H 4.970482 5.960253 4.736523 5.248009 4.843149 16 H 5.173920 6.194932 5.241999 5.152173 4.658953 17 H 7.185665 8.135817 7.128156 7.396359 6.497909 18 H 6.575365 7.385653 6.557073 7.018794 5.713537 19 H 6.727886 7.573791 6.930344 6.943162 5.553160 11 12 13 14 15 11 H 0.000000 12 H 3.077137 0.000000 13 H 3.261965 2.769775 0.000000 14 H 2.504316 3.080991 1.749746 0.000000 15 H 4.246228 2.926013 3.066637 2.520228 0.000000 16 H 4.712925 2.555384 2.519370 3.072009 1.755969 17 H 6.149444 4.869137 3.764080 3.797997 2.507847 18 H 5.101390 4.769458 3.111705 2.612821 2.530942 19 H 5.495277 4.546867 2.566680 3.149740 3.083850 16 17 18 19 16 H 0.000000 17 H 2.504599 0.000000 18 H 3.082581 1.770229 0.000000 19 H 2.528474 1.770861 1.769284 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.198921 -0.114986 -0.123579 2 6 0 -1.831698 0.565891 -0.027650 3 6 0 -0.669039 -0.431141 0.105100 4 6 0 0.672703 0.216998 0.227936 5 6 0 1.940442 -0.548577 0.018689 6 6 0 3.174409 0.343891 -0.172072 7 1 0 4.082209 -0.255804 -0.300090 8 1 0 3.063430 0.985649 -1.053304 9 1 0 3.324628 0.996089 0.696647 10 1 0 2.127668 -1.228049 0.874178 11 1 0 1.828167 -1.217292 -0.848549 12 1 0 0.733440 1.166262 0.760491 13 1 0 -0.869037 -1.082093 0.980993 14 1 0 -0.672466 -1.116751 -0.757331 15 1 0 -1.666437 1.193934 -0.913239 16 1 0 -1.819589 1.246519 0.835247 17 1 0 -4.005793 0.620794 -0.214512 18 1 0 -3.252030 -0.777007 -0.996626 19 1 0 -3.401565 -0.724692 0.765551 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4261872 1.1447376 1.1060923 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 232.7083534976 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.55D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147300/Gau-2843951.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.004657 0.000011 -0.000046 Ang= -0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -236.418964985 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171738 0.000046677 -0.000221344 2 6 -0.000029091 0.000076351 0.000233882 3 6 -0.000532305 0.000120041 -0.000236035 4 6 0.001551323 -0.000857328 -0.000852733 5 6 0.000081031 0.000153920 0.000505351 6 6 -0.000013654 0.000051878 0.000020886 7 1 0.000084801 0.000058305 0.000188186 8 1 -0.000007091 0.000055516 0.000015219 9 1 -0.000014233 -0.000084501 0.000070513 10 1 -0.000543972 0.000027152 -0.000269775 11 1 0.000008932 0.000138245 -0.000047177 12 1 -0.000455217 0.000069002 0.000279622 13 1 0.000012901 0.000041586 0.000616698 14 1 0.000019800 0.000143661 0.000020554 15 1 0.000063367 0.000004042 0.000023318 16 1 0.000017187 -0.000055312 0.000007736 17 1 -0.000099016 0.000010670 -0.000169297 18 1 0.000019321 0.000079977 -0.000072326 19 1 0.000007654 -0.000079880 -0.000113277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551323 RMS 0.000321112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681550 RMS 0.000191510 Search for a local minimum. Step number 5 out of a maximum of 100 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 3 4 5 DE= -1.17D-04 DEPred=-9.88D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4270D+00 4.9952D-01 Trust test= 1.19D+00 RLast= 1.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00741 0.03370 0.03720 0.03887 0.04582 Eigenvalues --- 0.05003 0.05239 0.05375 0.05397 0.05417 Eigenvalues --- 0.05470 0.08364 0.09447 0.09875 0.12246 Eigenvalues --- 0.12951 0.13889 0.15192 0.15315 0.15996 Eigenvalues --- 0.16000 0.16001 0.16027 0.16296 0.19736 Eigenvalues --- 0.21874 0.21913 0.22382 0.28167 0.28519 Eigenvalues --- 0.28522 0.28659 0.33281 0.34382 0.34744 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34921 0.35234 Eigenvalues --- 0.36220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.43434420D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36060 -0.36060 Iteration 1 RMS(Cart)= 0.00571813 RMS(Int)= 0.00009462 Iteration 2 RMS(Cart)= 0.00007973 RMS(Int)= 0.00007919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89202 0.00060 0.00058 0.00147 0.00205 2.89407 R2 2.07068 0.00014 -0.00020 0.00059 0.00039 2.07107 R3 2.07294 0.00010 -0.00021 0.00047 0.00027 2.07321 R4 2.07299 0.00012 -0.00018 0.00050 0.00032 2.07331 R5 2.90519 0.00028 0.00098 0.00022 0.00120 2.90639 R6 2.07528 -0.00001 -0.00007 0.00007 -0.00000 2.07527 R7 2.07697 0.00004 -0.00014 0.00025 0.00011 2.07709 R8 2.82541 0.00002 0.00114 -0.00229 -0.00115 2.82425 R9 2.09660 -0.00032 -0.00043 -0.00041 -0.00084 2.09575 R10 2.08201 0.00012 0.00059 0.00015 0.00074 2.08275 R11 2.82642 -0.00007 0.00113 -0.00259 -0.00146 2.82496 R12 2.06007 0.00042 -0.00020 0.00074 0.00054 2.06061 R13 2.90032 0.00030 0.00121 -0.00003 0.00118 2.90150 R14 2.09461 -0.00031 -0.00042 -0.00040 -0.00082 2.09380 R15 2.08032 0.00013 0.00070 0.00012 0.00082 2.08114 R16 2.07020 0.00016 -0.00025 0.00066 0.00041 2.07061 R17 2.07073 0.00005 -0.00011 0.00027 0.00016 2.07089 R18 2.07233 0.00010 -0.00014 0.00042 0.00028 2.07262 A1 1.94369 0.00017 -0.00033 0.00134 0.00101 1.94469 A2 1.94083 0.00002 -0.00046 0.00055 0.00008 1.94091 A3 1.94068 0.00005 -0.00052 0.00081 0.00029 1.94097 A4 1.87921 -0.00010 0.00040 -0.00097 -0.00057 1.87864 A5 1.88016 -0.00012 0.00037 -0.00104 -0.00068 1.87948 A6 1.87623 -0.00004 0.00062 -0.00084 -0.00022 1.87601 A7 1.97416 0.00033 -0.00067 0.00216 0.00149 1.97565 A8 1.91594 -0.00007 -0.00031 0.00007 -0.00024 1.91570 A9 1.91195 -0.00008 -0.00007 0.00000 -0.00007 1.91187 A10 1.90362 -0.00014 0.00038 -0.00118 -0.00081 1.90282 A11 1.90233 -0.00011 -0.00058 -0.00024 -0.00082 1.90151 A12 1.85178 0.00007 0.00139 -0.00102 0.00037 1.85215 A13 1.98738 0.00038 -0.00134 0.00223 0.00089 1.98827 A14 1.88846 0.00021 -0.00057 0.00201 0.00144 1.88991 A15 1.91095 -0.00015 -0.00025 0.00038 0.00013 1.91108 A16 1.92970 -0.00053 0.00182 -0.00460 -0.00277 1.92693 A17 1.91438 -0.00006 0.00047 -0.00067 -0.00020 1.91418 A18 1.82586 0.00013 -0.00004 0.00054 0.00050 1.82636 A19 2.12616 0.00068 0.00381 0.00254 0.00592 2.13209 A20 2.05738 -0.00032 0.00211 -0.00103 0.00065 2.05803 A21 2.05650 -0.00028 0.00231 -0.00079 0.00108 2.05758 A22 1.98364 0.00026 -0.00107 0.00157 0.00050 1.98414 A23 1.92727 -0.00049 0.00166 -0.00435 -0.00269 1.92458 A24 1.91208 -0.00002 0.00037 -0.00045 -0.00008 1.91200 A25 1.89292 0.00026 -0.00044 0.00219 0.00175 1.89467 A26 1.91486 -0.00011 -0.00027 0.00058 0.00030 1.91516 A27 1.82645 0.00009 -0.00018 0.00039 0.00021 1.82665 A28 1.94169 0.00019 -0.00051 0.00154 0.00102 1.94271 A29 1.93809 -0.00004 0.00024 -0.00036 -0.00012 1.93796 A30 1.93639 0.00001 -0.00086 0.00070 -0.00016 1.93623 A31 1.88657 -0.00009 0.00022 -0.00082 -0.00060 1.88597 A32 1.88034 -0.00009 0.00039 -0.00066 -0.00027 1.88007 A33 1.87825 0.00000 0.00059 -0.00050 0.00009 1.87833 D1 3.13904 0.00001 -0.00047 0.00067 0.00020 3.13923 D2 -1.01366 -0.00000 -0.00068 0.00069 0.00001 -1.01365 D3 1.01312 -0.00001 0.00078 -0.00050 0.00028 1.01340 D4 -1.04819 0.00001 -0.00050 0.00070 0.00021 -1.04798 D5 1.08229 0.00000 -0.00070 0.00073 0.00002 1.08232 D6 3.10908 -0.00000 0.00076 -0.00047 0.00029 3.10937 D7 1.04198 0.00001 -0.00037 0.00055 0.00018 1.04216 D8 -3.11072 -0.00000 -0.00057 0.00057 -0.00001 -3.11073 D9 -1.08394 -0.00001 0.00089 -0.00063 0.00026 -1.08368 D10 -3.12117 0.00010 0.00057 -0.00289 -0.00232 -3.12348 D11 -0.96822 -0.00016 0.00158 -0.00579 -0.00421 -0.97243 D12 1.01202 0.00003 0.00110 -0.00389 -0.00279 1.00923 D13 1.02466 0.00007 0.00116 -0.00359 -0.00244 1.02222 D14 -3.10558 -0.00018 0.00216 -0.00649 -0.00433 -3.10991 D15 -1.12534 -0.00000 0.00169 -0.00460 -0.00291 -1.12825 D16 -0.98986 0.00013 -0.00039 -0.00160 -0.00199 -0.99185 D17 1.16309 -0.00013 0.00061 -0.00450 -0.00388 1.15920 D18 -3.13985 0.00006 0.00014 -0.00260 -0.00247 3.14087 D19 -2.86521 0.00016 0.00364 0.00221 0.00586 -2.85935 D20 0.59457 -0.00007 -0.02293 -0.00019 -0.02313 0.57143 D21 1.28763 0.00000 0.00397 0.00145 0.00543 1.29306 D22 -1.53578 -0.00023 -0.02260 -0.00095 -0.02356 -1.55934 D23 -0.71709 0.00019 0.00271 0.00379 0.00652 -0.71057 D24 2.74269 -0.00005 -0.02385 0.00139 -0.02248 2.72022 D25 2.87997 -0.00015 -0.00175 -0.00074 -0.00251 2.87746 D26 -1.27156 0.00000 -0.00184 -0.00003 -0.00189 -1.27345 D27 0.73116 -0.00018 -0.00091 -0.00226 -0.00320 0.72796 D28 -0.57965 0.00007 0.02476 0.00162 0.02640 -0.55326 D29 1.55200 0.00023 0.02468 0.00232 0.02702 1.57902 D30 -2.72847 0.00005 0.02560 0.00009 0.02571 -2.70275 D31 3.12010 -0.00009 -0.00080 0.00264 0.00184 3.12194 D32 -1.06100 -0.00010 -0.00070 0.00240 0.00169 -1.05931 D33 1.02703 -0.00012 -0.00037 0.00199 0.00162 1.02865 D34 0.96954 0.00017 -0.00188 0.00555 0.00367 0.97321 D35 3.07162 0.00016 -0.00179 0.00531 0.00352 3.07514 D36 -1.12352 0.00015 -0.00146 0.00490 0.00344 -1.12008 D37 -1.01580 -0.00002 -0.00129 0.00361 0.00232 -1.01347 D38 1.08629 -0.00003 -0.00119 0.00336 0.00217 1.08846 D39 -3.10886 -0.00004 -0.00086 0.00295 0.00210 -3.10676 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.029336 0.001800 NO RMS Displacement 0.005687 0.001200 NO Predicted change in Energy=-1.711384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095617 0.096843 0.002676 2 6 0 0.045876 -0.035891 1.521815 3 6 0 1.507871 -0.143984 1.986911 4 6 0 1.663590 -0.298858 3.465216 5 6 0 2.969001 -0.068499 4.156281 6 6 0 2.842507 0.082545 5.678997 7 1 0 3.822133 0.229611 6.147294 8 1 0 2.210068 0.939155 5.938155 9 1 0 2.389981 -0.811315 6.125274 10 1 0 3.669080 -0.899968 3.941364 11 1 0 3.457430 0.823428 3.733492 12 1 0 0.889684 -0.844762 4.005666 13 1 0 1.979426 -0.996500 1.457017 14 1 0 2.068921 0.741066 1.645396 15 1 0 -0.423948 0.825446 2.015148 16 1 0 -0.504734 -0.922625 1.866275 17 1 0 -1.147446 0.169261 -0.296577 18 1 0 0.417611 0.993309 -0.366864 19 1 0 0.338991 -0.768243 -0.513537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531477 0.000000 3 C 2.562492 1.537995 0.000000 4 C 3.903918 2.542235 1.494529 0.000000 5 C 5.164461 3.935243 2.616632 1.494903 0.000000 6 C 6.391666 5.011719 3.932437 2.536955 1.535408 7 H 7.288534 5.977095 4.775371 3.483121 2.186513 8 H 6.423051 5.013831 4.156753 2.818997 2.183213 9 H 6.670020 5.223787 4.283631 2.804669 2.182653 10 H 5.538939 4.441673 3.010353 2.147101 1.107989 11 H 5.202986 4.155556 2.790558 2.132923 1.101294 12 H 4.228637 2.745141 2.224548 1.090426 2.224596 13 H 2.759767 2.159997 1.109025 2.149260 3.021005 14 H 2.792630 2.170633 1.102145 2.134825 2.787486 15 H 2.165342 1.098187 2.161600 2.779311 4.110437 16 H 2.163261 1.099146 2.161345 2.765380 4.247410 17 H 1.095965 2.184640 3.516127 4.719337 6.068740 18 H 1.097093 2.182784 2.832377 4.231665 5.300553 19 H 1.097148 2.182868 2.829879 4.219639 5.404978 6 7 8 9 10 6 C 0.000000 7 H 1.095719 0.000000 8 H 1.095866 1.773682 0.000000 9 H 1.096781 1.770613 1.769612 0.000000 10 H 2.160537 2.483042 3.081925 2.532472 0.000000 11 H 2.170721 2.512383 2.535714 3.087467 1.748743 12 H 2.733761 3.786833 2.942837 2.597066 2.780688 13 H 4.442337 5.186292 4.886773 4.689934 3.006033 14 H 4.159569 4.858233 4.299644 4.752081 3.244221 15 H 4.964415 5.954734 4.726622 5.243122 4.841513 16 H 5.172159 6.194881 5.236084 5.150809 4.661248 17 H 7.185730 8.137803 7.123027 7.396965 6.504023 18 H 6.577388 7.389740 6.555081 7.021023 5.719911 19 H 6.733416 7.582523 6.931122 6.948541 5.563541 11 12 13 14 15 11 H 0.000000 12 H 3.074127 0.000000 13 H 3.267870 2.776000 0.000000 14 H 2.508961 3.078364 1.750038 0.000000 15 H 4.244739 2.911596 3.067117 2.521554 0.000000 16 H 4.715288 2.554889 2.518730 3.072517 1.756258 17 H 6.154208 4.866974 3.769804 3.800426 2.509601 18 H 5.107081 4.766590 3.118517 2.615271 2.531873 19 H 5.504119 4.553275 2.574142 3.151454 3.084828 16 17 18 19 16 H 0.000000 17 H 2.506636 0.000000 18 H 3.083575 1.770141 0.000000 19 H 2.529666 1.770729 1.769395 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.201032 -0.111103 -0.126366 2 6 0 -1.830904 0.565495 -0.024453 3 6 0 -0.669728 -0.434459 0.106671 4 6 0 0.673173 0.209387 0.231952 5 6 0 1.942797 -0.549705 0.016154 6 6 0 3.173940 0.348317 -0.171785 7 1 0 4.084005 -0.246787 -0.306812 8 1 0 3.058379 0.995919 -1.048244 9 1 0 3.324374 0.994912 0.701263 10 1 0 2.131240 -1.232650 0.868044 11 1 0 1.831162 -1.214581 -0.854665 12 1 0 0.733514 1.168208 0.747753 13 1 0 -0.869091 -1.086396 0.981410 14 1 0 -0.674075 -1.118590 -0.757430 15 1 0 -1.661872 1.196594 -0.907151 16 1 0 -1.818578 1.242317 0.841505 17 1 0 -4.006250 0.626938 -0.216147 18 1 0 -3.254340 -0.769459 -1.002345 19 1 0 -3.407943 -0.724013 0.759784 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3963053 1.1439900 1.1052878 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 232.6458761367 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147300/Gau-2843951.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001994 -0.000011 -0.000004 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -236.418984276 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050158 -0.000017425 0.000054636 2 6 0.000099021 0.000005740 0.000029171 3 6 -0.000173098 0.000256775 -0.000499318 4 6 -0.000018999 -0.000407688 0.000022582 5 6 0.000329935 0.000292033 0.000321474 6 6 0.000019881 -0.000054527 -0.000177150 7 1 0.000001738 0.000007372 0.000006202 8 1 -0.000001339 0.000012689 -0.000039431 9 1 0.000004749 0.000006739 0.000008320 10 1 -0.000124730 -0.000023734 -0.000051638 11 1 -0.000007019 -0.000025907 0.000069389 12 1 -0.000149251 -0.000007443 0.000094558 13 1 0.000005678 -0.000020671 0.000152938 14 1 -0.000060230 -0.000025172 -0.000007277 15 1 0.000029937 -0.000008033 -0.000003528 16 1 -0.000009141 0.000016245 -0.000026139 17 1 -0.000005611 -0.000008585 0.000039888 18 1 0.000005504 0.000006147 0.000006905 19 1 0.000002816 -0.000004555 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499318 RMS 0.000129139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290582 RMS 0.000066153 Search for a local minimum. Step number 6 out of a maximum of 100 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 3 4 5 6 DE= -1.93D-05 DEPred=-1.71D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 1.4270D+00 1.9069D-01 Trust test= 1.13D+00 RLast= 6.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00610 0.03364 0.03716 0.03823 0.04559 Eigenvalues --- 0.04935 0.05235 0.05368 0.05392 0.05413 Eigenvalues --- 0.05470 0.08382 0.09460 0.09673 0.12263 Eigenvalues --- 0.12930 0.12958 0.15408 0.15434 0.15995 Eigenvalues --- 0.16000 0.16008 0.16029 0.16336 0.20565 Eigenvalues --- 0.21888 0.21921 0.22599 0.28402 0.28519 Eigenvalues --- 0.28523 0.29928 0.33368 0.34317 0.34803 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34861 0.34919 0.34965 Eigenvalues --- 0.35905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.38127135D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06774 -0.01756 -0.05018 Iteration 1 RMS(Cart)= 0.00180240 RMS(Int)= 0.00001718 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00001705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89407 -0.00011 0.00022 -0.00044 -0.00022 2.89385 R2 2.07107 -0.00001 -0.00000 -0.00002 -0.00002 2.07105 R3 2.07321 0.00001 -0.00001 -0.00001 -0.00002 2.07318 R4 2.07331 0.00001 -0.00000 -0.00002 -0.00002 2.07329 R5 2.90639 -0.00020 0.00022 -0.00080 -0.00058 2.90580 R6 2.07527 -0.00002 -0.00001 -0.00010 -0.00011 2.07516 R7 2.07709 -0.00002 -0.00001 -0.00010 -0.00011 2.07698 R8 2.82425 0.00028 0.00008 0.00091 0.00099 2.82524 R9 2.09575 -0.00005 -0.00012 -0.00016 -0.00028 2.09547 R10 2.08275 -0.00005 0.00013 -0.00028 -0.00015 2.08260 R11 2.82496 0.00029 0.00006 0.00096 0.00102 2.82597 R12 2.06061 0.00016 0.00001 0.00026 0.00027 2.06088 R13 2.90150 -0.00020 0.00025 -0.00088 -0.00063 2.90087 R14 2.09380 -0.00005 -0.00011 -0.00015 -0.00026 2.09354 R15 2.08114 -0.00005 0.00015 -0.00029 -0.00014 2.08100 R16 2.07061 0.00001 -0.00001 0.00002 0.00001 2.07062 R17 2.07089 0.00000 -0.00001 -0.00002 -0.00003 2.07086 R18 2.07262 -0.00000 -0.00000 -0.00005 -0.00005 2.07256 A1 1.94469 -0.00006 0.00002 -0.00041 -0.00039 1.94430 A2 1.94091 -0.00000 -0.00006 -0.00005 -0.00011 1.94080 A3 1.94097 0.00001 -0.00005 0.00003 -0.00002 1.94095 A4 1.87864 0.00003 0.00002 0.00019 0.00021 1.87884 A5 1.87948 0.00002 0.00001 0.00015 0.00015 1.87963 A6 1.87601 0.00000 0.00007 0.00012 0.00019 1.87621 A7 1.97565 -0.00004 0.00001 -0.00029 -0.00028 1.97537 A8 1.91570 0.00003 -0.00006 0.00010 0.00004 1.91574 A9 1.91187 -0.00001 -0.00001 -0.00009 -0.00011 1.91177 A10 1.90282 -0.00001 -0.00000 -0.00018 -0.00019 1.90263 A11 1.90151 0.00004 -0.00014 0.00038 0.00024 1.90176 A12 1.85215 -0.00000 0.00022 0.00011 0.00033 1.85248 A13 1.98827 0.00001 -0.00013 -0.00014 -0.00026 1.98800 A14 1.88991 0.00008 0.00002 0.00050 0.00052 1.89043 A15 1.91108 -0.00005 -0.00003 -0.00011 -0.00014 1.91094 A16 1.92693 -0.00012 0.00007 -0.00111 -0.00104 1.92589 A17 1.91418 0.00005 0.00005 0.00037 0.00042 1.91460 A18 1.82636 0.00003 0.00003 0.00055 0.00057 1.82693 A19 2.13209 -0.00002 0.00093 -0.00034 0.00050 2.13259 A20 2.05803 0.00001 0.00034 0.00043 0.00067 2.05870 A21 2.05758 0.00002 0.00039 0.00049 0.00079 2.05838 A22 1.98414 0.00002 -0.00012 -0.00009 -0.00020 1.98394 A23 1.92458 -0.00011 0.00005 -0.00092 -0.00087 1.92370 A24 1.91200 0.00006 0.00005 0.00042 0.00047 1.91246 A25 1.89467 0.00007 0.00006 0.00036 0.00042 1.89509 A26 1.91516 -0.00006 -0.00002 -0.00022 -0.00024 1.91492 A27 1.82665 0.00002 -0.00001 0.00050 0.00048 1.82714 A28 1.94271 0.00002 -0.00000 0.00013 0.00013 1.94284 A29 1.93796 -0.00007 0.00002 -0.00062 -0.00059 1.93737 A30 1.93623 0.00003 -0.00013 0.00021 0.00008 1.93631 A31 1.88597 0.00002 -0.00001 0.00006 0.00005 1.88602 A32 1.88007 -0.00001 0.00004 0.00012 0.00015 1.88022 A33 1.87833 0.00002 0.00009 0.00012 0.00021 1.87854 D1 3.13923 0.00001 -0.00005 -0.00031 -0.00036 3.13888 D2 -1.01365 -0.00001 -0.00009 -0.00066 -0.00076 -1.01441 D3 1.01340 -0.00000 0.00013 -0.00053 -0.00040 1.01299 D4 -1.04798 0.00000 -0.00006 -0.00038 -0.00043 -1.04841 D5 1.08232 -0.00001 -0.00010 -0.00074 -0.00083 1.08148 D6 3.10937 -0.00001 0.00013 -0.00060 -0.00048 3.10889 D7 1.04216 0.00001 -0.00004 -0.00023 -0.00027 1.04189 D8 -3.11073 -0.00000 -0.00008 -0.00059 -0.00067 -3.11140 D9 -1.08368 0.00000 0.00014 -0.00046 -0.00032 -1.08400 D10 -3.12348 0.00005 -0.00008 0.00078 0.00070 -3.12278 D11 -0.97243 -0.00004 -0.00007 -0.00037 -0.00044 -0.97287 D12 1.00923 0.00001 -0.00004 0.00048 0.00045 1.00968 D13 1.02222 0.00005 -0.00000 0.00098 0.00097 1.02319 D14 -3.10991 -0.00004 0.00001 -0.00017 -0.00016 -3.11008 D15 -1.12825 0.00001 0.00004 0.00068 0.00072 -1.12753 D16 -0.99185 0.00003 -0.00019 0.00074 0.00055 -0.99130 D17 1.15920 -0.00005 -0.00018 -0.00041 -0.00058 1.15862 D18 3.14087 -0.00000 -0.00015 0.00045 0.00030 3.14117 D19 -2.85935 0.00005 0.00090 0.00339 0.00430 -2.85505 D20 0.57143 -0.00001 -0.00476 0.00101 -0.00375 0.56768 D21 1.29306 0.00002 0.00092 0.00367 0.00459 1.29765 D22 -1.55934 -0.00004 -0.00474 0.00129 -0.00346 -1.56280 D23 -0.71057 0.00003 0.00082 0.00343 0.00425 -0.70632 D24 2.72022 -0.00003 -0.00484 0.00104 -0.00380 2.71641 D25 2.87746 -0.00005 -0.00041 -0.00238 -0.00280 2.87466 D26 -1.27345 -0.00002 -0.00038 -0.00267 -0.00306 -1.27651 D27 0.72796 -0.00002 -0.00034 -0.00235 -0.00270 0.72526 D28 -0.55326 0.00001 0.00523 -0.00001 0.00523 -0.54803 D29 1.57902 0.00003 0.00526 -0.00030 0.00497 1.58399 D30 -2.70275 0.00003 0.00530 0.00002 0.00533 -2.69743 D31 3.12194 -0.00003 0.00001 0.00013 0.00015 3.12209 D32 -1.05931 -0.00004 0.00002 -0.00013 -0.00011 -1.05942 D33 1.02865 -0.00005 0.00006 -0.00024 -0.00018 1.02847 D34 0.97321 0.00005 -0.00001 0.00112 0.00111 0.97431 D35 3.07514 0.00004 -0.00001 0.00086 0.00085 3.07599 D36 -1.12008 0.00003 0.00003 0.00074 0.00078 -1.11931 D37 -1.01347 0.00001 -0.00002 0.00046 0.00043 -1.01304 D38 1.08846 -0.00000 -0.00002 0.00020 0.00018 1.08864 D39 -3.10676 -0.00000 0.00002 0.00008 0.00010 -3.10666 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006661 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-1.680575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095907 0.097744 0.003307 2 6 0 0.046420 -0.035874 1.522172 3 6 0 1.508443 -0.145609 1.985771 4 6 0 1.664998 -0.302383 3.464318 5 6 0 2.969873 -0.068709 4.156448 6 6 0 2.841637 0.083084 5.678607 7 1 0 3.820433 0.232707 6.147843 8 1 0 2.207150 0.938711 5.935940 9 1 0 2.390430 -0.811292 6.125118 10 1 0 3.671004 -0.899318 3.942347 11 1 0 3.457064 0.823877 3.733813 12 1 0 0.889443 -0.845180 4.005821 13 1 0 1.978984 -0.998379 1.455692 14 1 0 2.069769 0.739279 1.644542 15 1 0 -0.421828 0.825830 2.016234 16 1 0 -0.504896 -0.922179 1.866426 17 1 0 -1.147980 0.170968 -0.294848 18 1 0 0.417636 0.994131 -0.365950 19 1 0 0.337750 -0.767389 -0.513601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531359 0.000000 3 C 2.561898 1.537685 0.000000 4 C 3.903778 2.542194 1.495055 0.000000 5 C 5.164813 3.935360 2.617925 1.495441 0.000000 6 C 6.390494 5.010324 3.932779 2.536955 1.535075 7 H 7.287747 5.975963 4.776114 3.483321 2.186311 8 H 6.419301 5.009982 4.155452 2.818361 2.182483 9 H 6.669691 5.223291 4.284300 2.804478 2.182394 10 H 5.540739 4.443016 3.012132 2.146836 1.107852 11 H 5.202648 4.154878 2.791537 2.133679 1.101220 12 H 4.228491 2.744845 2.225570 1.090569 2.225710 13 H 2.759725 2.160009 1.108877 2.148855 3.023281 14 H 2.792020 2.170202 1.102067 2.135529 2.787956 15 H 2.165227 1.098129 2.161150 2.779326 4.109057 16 H 2.163036 1.099089 2.161213 2.765113 4.248133 17 H 1.095954 2.184247 3.515399 4.718923 6.068623 18 H 1.097082 2.182594 2.831865 4.231762 5.300530 19 H 1.097136 2.182741 2.829133 4.219201 5.406069 6 7 8 9 10 6 C 0.000000 7 H 1.095723 0.000000 8 H 1.095852 1.773704 0.000000 9 H 1.096753 1.770694 1.769715 0.000000 10 H 2.160454 2.483550 3.081498 2.532213 0.000000 11 H 2.170196 2.511784 2.534726 3.087042 1.748902 12 H 2.733304 3.786925 2.940064 2.597216 2.782812 13 H 4.443731 5.188717 4.886410 4.691250 3.009352 14 H 4.159334 4.858102 4.298226 4.752121 3.244821 15 H 4.961336 5.951366 4.721055 5.241364 4.841211 16 H 5.171322 6.194575 5.232499 5.150890 4.663488 17 H 7.183797 8.136166 7.118219 7.396022 6.505532 18 H 6.575900 7.388389 6.551279 7.020358 5.721100 19 H 6.733216 7.583146 6.928349 6.948958 5.566279 11 12 13 14 15 11 H 0.000000 12 H 3.074478 0.000000 13 H 3.270347 2.777359 0.000000 14 H 2.509342 3.078850 1.750246 0.000000 15 H 4.242155 2.910355 3.066895 2.520655 0.000000 16 H 4.715185 2.554823 2.518764 3.072227 1.756382 17 H 6.153278 4.866148 3.769572 3.799753 2.509430 18 H 5.106384 4.766345 3.118699 2.614684 2.531368 19 H 5.504795 4.553635 2.573931 3.150797 3.084699 16 17 18 19 16 H 0.000000 17 H 2.505919 0.000000 18 H 3.083312 1.770257 0.000000 19 H 2.529534 1.770808 1.769502 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.200668 -0.110298 -0.127576 2 6 0 -1.830345 0.565429 -0.024284 3 6 0 -0.670381 -0.435352 0.107611 4 6 0 0.673166 0.207904 0.235249 5 6 0 1.943403 -0.550057 0.015391 6 6 0 3.173116 0.349330 -0.172659 7 1 0 4.083538 -0.244513 -0.310833 8 1 0 3.054859 0.998476 -1.047597 9 1 0 3.324478 0.994220 0.701453 10 1 0 2.133163 -1.234198 0.865850 11 1 0 1.831211 -1.213100 -0.856660 12 1 0 0.733524 1.168160 0.748675 13 1 0 -0.870352 -1.087242 0.982059 14 1 0 -0.674374 -1.118848 -0.756893 15 1 0 -1.659950 1.196290 -0.906819 16 1 0 -1.818533 1.242017 0.841792 17 1 0 -4.005112 0.628548 -0.217529 18 1 0 -3.253607 -0.768050 -1.004016 19 1 0 -3.408592 -0.723499 0.758122 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3771557 1.1441831 1.1055093 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 232.6455495469 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147300/Gau-2843951.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000453 -0.000005 -0.000005 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -236.418985967 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009631 -0.000002195 0.000043033 2 6 0.000083938 -0.000012553 -0.000025403 3 6 -0.000065915 0.000074327 -0.000041081 4 6 0.000048472 -0.000056254 -0.000015623 5 6 0.000024127 0.000076376 0.000073109 6 6 0.000002145 -0.000023157 -0.000087081 7 1 -0.000001817 -0.000000451 0.000011841 8 1 -0.000008318 0.000010188 0.000018760 9 1 -0.000001451 0.000005778 0.000031226 10 1 -0.000014484 -0.000022005 -0.000032803 11 1 -0.000016018 -0.000018027 -0.000006854 12 1 -0.000009199 0.000000730 0.000006110 13 1 0.000014671 -0.000022400 0.000024433 14 1 -0.000003398 -0.000018057 0.000017795 15 1 -0.000016504 0.000002063 0.000013903 16 1 -0.000028138 0.000002043 0.000007430 17 1 -0.000001702 0.000001337 -0.000008643 18 1 0.000001864 0.000002915 -0.000017764 19 1 0.000001358 -0.000000657 -0.000012387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087081 RMS 0.000031077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038595 RMS 0.000013370 Search for a local minimum. Step number 7 out of a maximum of 100 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 3 4 5 6 7 DE= -1.69D-06 DEPred=-1.68D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.4270D+00 4.4531D-02 Trust test= 1.01D+00 RLast= 1.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00235 0.00237 0.00237 0.00239 Eigenvalues --- 0.00582 0.03361 0.03713 0.03765 0.04662 Eigenvalues --- 0.04856 0.05236 0.05371 0.05388 0.05415 Eigenvalues --- 0.05474 0.08375 0.09283 0.09467 0.12202 Eigenvalues --- 0.12607 0.12957 0.15460 0.15657 0.15989 Eigenvalues --- 0.16001 0.16009 0.16112 0.16356 0.20454 Eigenvalues --- 0.21872 0.21895 0.22809 0.28289 0.28520 Eigenvalues --- 0.28533 0.30881 0.33472 0.34280 0.34671 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34844 0.35052 0.35075 Eigenvalues --- 0.35826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.71106010D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38536 -0.40574 0.00335 0.01704 Iteration 1 RMS(Cart)= 0.00084109 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89385 -0.00000 -0.00016 0.00013 -0.00003 2.89382 R2 2.07105 0.00000 -0.00001 0.00002 0.00001 2.07107 R3 2.07318 0.00001 -0.00000 0.00003 0.00003 2.07321 R4 2.07329 0.00001 -0.00001 0.00003 0.00002 2.07331 R5 2.90580 -0.00003 -0.00030 0.00014 -0.00016 2.90565 R6 2.07516 0.00001 -0.00004 0.00009 0.00005 2.07521 R7 2.07698 0.00001 -0.00004 0.00008 0.00005 2.07702 R8 2.82524 0.00000 0.00035 -0.00029 0.00006 2.82530 R9 2.09547 0.00001 -0.00007 0.00010 0.00003 2.09551 R10 2.08260 -0.00002 -0.00010 0.00003 -0.00007 2.08253 R11 2.82597 -0.00001 0.00037 -0.00036 0.00001 2.82599 R12 2.06088 0.00001 0.00010 -0.00008 0.00002 2.06090 R13 2.90087 -0.00002 -0.00032 0.00019 -0.00013 2.90074 R14 2.09354 0.00001 -0.00006 0.00011 0.00004 2.09358 R15 2.08100 -0.00002 -0.00010 0.00004 -0.00006 2.08094 R16 2.07062 0.00000 0.00001 0.00000 0.00001 2.07063 R17 2.07086 0.00002 -0.00001 0.00007 0.00006 2.07092 R18 2.07256 0.00001 -0.00002 0.00005 0.00003 2.07259 A1 1.94430 0.00001 -0.00016 0.00018 0.00003 1.94433 A2 1.94080 0.00002 -0.00002 0.00015 0.00013 1.94094 A3 1.94095 0.00001 0.00001 0.00005 0.00006 1.94101 A4 1.87884 -0.00001 0.00007 -0.00014 -0.00007 1.87878 A5 1.87963 -0.00001 0.00005 -0.00012 -0.00006 1.87956 A6 1.87621 -0.00001 0.00005 -0.00015 -0.00010 1.87611 A7 1.97537 0.00001 -0.00011 0.00022 0.00011 1.97548 A8 1.91574 0.00000 0.00004 -0.00006 -0.00002 1.91572 A9 1.91177 -0.00001 -0.00004 -0.00001 -0.00005 1.91172 A10 1.90263 -0.00000 -0.00007 0.00004 -0.00003 1.90260 A11 1.90176 0.00001 0.00014 0.00005 0.00019 1.90195 A12 1.85248 -0.00001 0.00005 -0.00028 -0.00023 1.85225 A13 1.98800 0.00003 -0.00006 0.00020 0.00015 1.98815 A14 1.89043 0.00001 0.00020 -0.00004 0.00016 1.89059 A15 1.91094 -0.00000 -0.00004 0.00013 0.00009 1.91104 A16 1.92589 -0.00004 -0.00043 0.00004 -0.00039 1.92550 A17 1.91460 -0.00001 0.00014 -0.00023 -0.00008 1.91452 A18 1.82693 0.00001 0.00021 -0.00014 0.00007 1.82700 A19 2.13259 -0.00001 -0.00011 0.00015 0.00007 2.13266 A20 2.05870 0.00001 0.00014 -0.00006 0.00012 2.05881 A21 2.05838 0.00001 0.00017 -0.00007 0.00014 2.05851 A22 1.98394 0.00002 -0.00004 0.00010 0.00006 1.98400 A23 1.92370 -0.00004 -0.00036 -0.00004 -0.00040 1.92331 A24 1.91246 -0.00001 0.00016 -0.00027 -0.00010 1.91236 A25 1.89509 0.00002 0.00014 0.00013 0.00027 1.89536 A26 1.91492 0.00000 -0.00009 0.00022 0.00013 1.91505 A27 1.82714 0.00000 0.00019 -0.00016 0.00003 1.82716 A28 1.94284 0.00001 0.00005 -0.00002 0.00004 1.94288 A29 1.93737 0.00001 -0.00024 0.00030 0.00006 1.93744 A30 1.93631 0.00004 0.00007 0.00024 0.00031 1.93662 A31 1.88602 -0.00001 0.00002 -0.00015 -0.00013 1.88588 A32 1.88022 -0.00002 0.00005 -0.00020 -0.00015 1.88007 A33 1.87854 -0.00002 0.00005 -0.00020 -0.00014 1.87840 D1 3.13888 0.00000 -0.00012 0.00030 0.00018 3.13906 D2 -1.01441 0.00001 -0.00026 0.00046 0.00020 -1.01421 D3 1.01299 -0.00001 -0.00020 0.00009 -0.00011 1.01288 D4 -1.04841 0.00000 -0.00015 0.00035 0.00020 -1.04821 D5 1.08148 0.00001 -0.00029 0.00051 0.00023 1.08171 D6 3.10889 -0.00001 -0.00023 0.00014 -0.00009 3.10880 D7 1.04189 0.00000 -0.00009 0.00029 0.00020 1.04209 D8 -3.11140 0.00001 -0.00023 0.00046 0.00023 -3.11117 D9 -1.08400 -0.00001 -0.00017 0.00008 -0.00009 -1.08408 D10 -3.12278 0.00001 0.00029 0.00001 0.00030 -3.12249 D11 -0.97287 -0.00001 -0.00016 0.00017 0.00002 -0.97285 D12 1.00968 0.00000 0.00018 0.00006 0.00023 1.00991 D13 1.02319 0.00000 0.00037 -0.00010 0.00027 1.02346 D14 -3.11008 -0.00001 -0.00008 0.00007 -0.00001 -3.11009 D15 -1.12753 0.00000 0.00026 -0.00005 0.00020 -1.12732 D16 -0.99130 0.00001 0.00027 0.00018 0.00045 -0.99084 D17 1.15862 -0.00001 -0.00017 0.00034 0.00017 1.15879 D18 3.14117 0.00001 0.00016 0.00023 0.00039 3.14155 D19 -2.85505 0.00001 0.00136 0.00062 0.00198 -2.85307 D20 0.56768 0.00000 0.00011 0.00053 0.00064 0.56832 D21 1.29765 -0.00000 0.00147 0.00049 0.00196 1.29961 D22 -1.56280 -0.00001 0.00022 0.00040 0.00062 -1.56219 D23 -0.70632 0.00002 0.00138 0.00077 0.00214 -0.70418 D24 2.71641 0.00001 0.00012 0.00067 0.00080 2.71721 D25 2.87466 -0.00001 -0.00095 0.00017 -0.00077 2.87388 D26 -1.27651 0.00001 -0.00105 0.00038 -0.00067 -1.27718 D27 0.72526 -0.00002 -0.00093 0.00001 -0.00092 0.72434 D28 -0.54803 0.00000 0.00031 0.00027 0.00057 -0.54746 D29 1.58399 0.00002 0.00020 0.00047 0.00067 1.58466 D30 -2.69743 -0.00001 0.00032 0.00011 0.00043 -2.69700 D31 3.12209 -0.00000 0.00006 -0.00022 -0.00017 3.12192 D32 -1.05942 -0.00001 -0.00004 -0.00023 -0.00027 -1.05969 D33 1.02847 -0.00001 -0.00009 -0.00012 -0.00020 1.02827 D34 0.97431 0.00001 0.00044 -0.00034 0.00010 0.97441 D35 3.07599 0.00001 0.00034 -0.00034 -0.00000 3.07599 D36 -1.11931 0.00001 0.00030 -0.00024 0.00006 -1.11925 D37 -1.01304 -0.00000 0.00018 -0.00033 -0.00015 -1.01319 D38 1.08864 -0.00001 0.00008 -0.00033 -0.00025 1.08838 D39 -3.10666 -0.00001 0.00004 -0.00023 -0.00019 -3.10685 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003025 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-8.374759D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095958 0.098099 0.003439 2 6 0 0.046628 -0.035683 1.522249 3 6 0 1.508558 -0.146329 1.985651 4 6 0 1.665387 -0.303683 3.464138 5 6 0 2.969902 -0.068511 4.156453 6 6 0 2.841360 0.083321 5.678512 7 1 0 3.819952 0.233893 6.147880 8 1 0 2.206136 0.938469 5.935754 9 1 0 2.390903 -0.811272 6.125377 10 1 0 3.671715 -0.898542 3.942222 11 1 0 3.456160 0.824458 3.733635 12 1 0 0.890045 -0.846781 4.005668 13 1 0 1.978681 -0.999334 1.455542 14 1 0 2.070393 0.738279 1.644660 15 1 0 -0.421028 0.826294 2.016454 16 1 0 -0.505418 -0.921536 1.866577 17 1 0 -1.148043 0.172159 -0.294492 18 1 0 0.418184 0.994066 -0.366053 19 1 0 0.336866 -0.767348 -0.513666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531343 0.000000 3 C 2.561909 1.537603 0.000000 4 C 3.903870 2.542270 1.495085 0.000000 5 C 5.164763 3.935180 2.618008 1.495448 0.000000 6 C 6.390189 5.009911 3.932725 2.536954 1.535005 7 H 7.287451 5.975542 4.776114 3.483333 2.186279 8 H 6.418585 5.009140 4.155325 2.818553 2.182490 9 H 6.670050 5.223596 4.284626 2.804677 2.182567 10 H 5.540999 4.443203 3.012183 2.146572 1.107875 11 H 5.201875 4.153911 2.791242 2.133588 1.101188 12 H 4.228810 2.745287 2.225681 1.090580 2.225813 13 H 2.759908 2.160070 1.108896 2.148614 3.023883 14 H 2.792224 2.170168 1.102029 2.135467 2.787316 15 H 2.165218 1.098155 2.161075 2.779526 4.108366 16 H 2.163006 1.099114 2.161301 2.765201 4.248415 17 H 1.095961 2.184258 3.515396 4.719016 6.068468 18 H 1.097098 2.182687 2.831948 4.232025 5.300321 19 H 1.097147 2.182778 2.829330 4.219346 5.406594 6 7 8 9 10 6 C 0.000000 7 H 1.095728 0.000000 8 H 1.095884 1.773648 0.000000 9 H 1.096767 1.770610 1.769658 0.000000 10 H 2.160612 2.483809 3.081672 2.532639 0.000000 11 H 2.170209 2.511909 2.534736 3.087202 1.748914 12 H 2.733336 3.786989 2.940144 2.597500 2.782874 13 H 4.444079 5.189332 4.886627 4.691765 3.010000 14 H 4.158765 4.857402 4.297906 4.751912 3.243795 15 H 4.960428 5.950254 4.719692 5.241357 4.840886 16 H 5.171219 6.194626 5.231668 5.151525 4.664469 17 H 7.183314 8.135659 7.117143 7.396350 6.505860 18 H 6.575562 7.387910 6.550775 7.020651 5.720898 19 H 6.733439 7.583572 6.928132 6.949669 5.567169 11 12 13 14 15 11 H 0.000000 12 H 3.074408 0.000000 13 H 3.270912 2.776966 0.000000 14 H 2.508305 3.078960 1.750279 0.000000 15 H 4.240436 2.911196 3.066944 2.520547 0.000000 16 H 4.714711 2.555115 2.519078 3.072302 1.756272 17 H 6.152234 4.866561 3.769804 3.799886 2.509366 18 H 5.105439 4.766898 3.118815 2.614994 2.531554 19 H 5.504853 4.553756 2.574326 3.151254 3.084737 16 17 18 19 16 H 0.000000 17 H 2.505864 0.000000 18 H 3.083376 1.770231 0.000000 19 H 2.529580 1.770780 1.769458 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.200596 -0.110077 -0.128009 2 6 0 -1.830170 0.565365 -0.024447 3 6 0 -0.670431 -0.435456 0.108161 4 6 0 0.673226 0.207507 0.236481 5 6 0 1.943405 -0.550079 0.014956 6 6 0 3.172885 0.349529 -0.172998 7 1 0 4.083294 -0.244091 -0.312249 8 1 0 3.054165 0.999430 -1.047352 9 1 0 3.324968 0.993812 0.701455 10 1 0 2.133409 -1.235041 0.864727 11 1 0 1.830542 -1.212274 -0.857612 12 1 0 0.733745 1.167510 0.750382 13 1 0 -0.870640 -1.087154 0.982722 14 1 0 -0.673979 -1.119098 -0.756181 15 1 0 -1.659348 1.195943 -0.907133 16 1 0 -1.818653 1.242443 0.841281 17 1 0 -4.004850 0.628900 -0.218656 18 1 0 -3.253445 -0.768290 -1.004129 19 1 0 -3.409116 -0.722817 0.757881 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3716569 1.1442357 1.1055934 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 232.6462675264 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147300/Gau-2843951.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000095 -0.000002 0.000006 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -236.418986065 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001861 -0.000002384 0.000006949 2 6 0.000013720 0.000002104 -0.000006713 3 6 0.000000024 0.000005678 0.000005289 4 6 -0.000011204 0.000007425 0.000001046 5 6 -0.000006925 0.000003742 0.000010457 6 6 0.000006396 -0.000000629 -0.000022255 7 1 0.000003488 0.000000673 0.000004552 8 1 -0.000000500 -0.000000231 0.000000943 9 1 -0.000000346 -0.000000053 -0.000000031 10 1 0.000004854 -0.000002012 0.000004213 11 1 -0.000001256 -0.000001510 0.000001503 12 1 0.000004432 -0.000003175 -0.000004375 13 1 -0.000003209 -0.000005292 -0.000005104 14 1 -0.000002092 -0.000004432 0.000003814 15 1 -0.000003940 0.000000515 0.000002845 16 1 -0.000001964 -0.000000267 0.000001589 17 1 -0.000000641 0.000000508 -0.000000701 18 1 0.000000213 0.000000029 -0.000001814 19 1 0.000000812 -0.000000688 -0.000002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022255 RMS 0.000005170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016961 RMS 0.000003051 Search for a local minimum. Step number 8 out of a maximum of 100 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 3 4 5 6 7 8 DE= -9.82D-08 DEPred=-8.37D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.33D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00222 0.00237 0.00237 0.00239 Eigenvalues --- 0.00563 0.03375 0.03710 0.03785 0.04655 Eigenvalues --- 0.04857 0.05236 0.05371 0.05395 0.05415 Eigenvalues --- 0.05482 0.08366 0.09458 0.09673 0.12220 Eigenvalues --- 0.12921 0.13019 0.15292 0.15499 0.15989 Eigenvalues --- 0.16001 0.16027 0.16140 0.16364 0.20312 Eigenvalues --- 0.21733 0.21927 0.22448 0.28108 0.28521 Eigenvalues --- 0.28644 0.31065 0.33244 0.34294 0.34551 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34843 0.34861 0.34983 0.35149 Eigenvalues --- 0.35845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.48737242D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35263 -0.33794 -0.02221 0.00036 0.00716 Iteration 1 RMS(Cart)= 0.00038967 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89382 -0.00000 -0.00004 0.00003 -0.00001 2.89381 R2 2.07107 0.00000 0.00000 -0.00000 0.00000 2.07107 R3 2.07321 0.00000 0.00001 -0.00001 0.00001 2.07322 R4 2.07331 0.00000 0.00001 -0.00000 0.00001 2.07332 R5 2.90565 -0.00001 -0.00009 0.00006 -0.00004 2.90561 R6 2.07521 0.00000 0.00002 -0.00000 0.00001 2.07523 R7 2.07702 0.00000 0.00002 -0.00001 0.00001 2.07703 R8 2.82530 -0.00000 0.00002 -0.00002 -0.00000 2.82530 R9 2.09551 0.00001 0.00002 -0.00000 0.00002 2.09553 R10 2.08253 -0.00001 -0.00004 0.00002 -0.00002 2.08251 R11 2.82599 0.00000 0.00001 0.00001 0.00002 2.82601 R12 2.06090 -0.00000 0.00001 -0.00002 -0.00001 2.06089 R13 2.90074 -0.00002 -0.00009 0.00002 -0.00007 2.90067 R14 2.09358 0.00000 0.00003 -0.00001 0.00002 2.09360 R15 2.08094 -0.00000 -0.00004 0.00003 -0.00001 2.08093 R16 2.07063 0.00000 0.00001 0.00001 0.00002 2.07064 R17 2.07092 0.00000 0.00002 -0.00002 0.00000 2.07092 R18 2.07259 0.00000 0.00001 -0.00001 0.00000 2.07259 A1 1.94433 0.00000 0.00000 0.00000 0.00001 1.94434 A2 1.94094 0.00000 0.00005 -0.00004 0.00002 1.94095 A3 1.94101 0.00000 0.00003 -0.00001 0.00002 1.94103 A4 1.87878 -0.00000 -0.00002 0.00001 -0.00001 1.87876 A5 1.87956 -0.00000 -0.00002 0.00002 -0.00001 1.87956 A6 1.87611 -0.00000 -0.00004 0.00002 -0.00002 1.87608 A7 1.97548 0.00000 0.00004 -0.00002 0.00002 1.97550 A8 1.91572 0.00000 0.00000 0.00001 0.00002 1.91573 A9 1.91172 -0.00000 -0.00002 -0.00000 -0.00002 1.91171 A10 1.90260 0.00000 -0.00001 0.00003 0.00002 1.90262 A11 1.90195 -0.00000 0.00009 -0.00008 0.00000 1.90195 A12 1.85225 -0.00000 -0.00011 0.00006 -0.00005 1.85220 A13 1.98815 0.00000 0.00007 -0.00004 0.00003 1.98818 A14 1.89059 -0.00001 0.00006 -0.00010 -0.00003 1.89056 A15 1.91104 0.00000 0.00003 -0.00003 0.00001 1.91104 A16 1.92550 0.00000 -0.00017 0.00016 -0.00001 1.92549 A17 1.91452 -0.00000 -0.00003 0.00001 -0.00002 1.91449 A18 1.82700 0.00000 0.00003 -0.00000 0.00003 1.82703 A19 2.13266 -0.00001 -0.00009 0.00003 -0.00005 2.13261 A20 2.05881 0.00000 0.00000 -0.00003 -0.00002 2.05880 A21 2.05851 0.00000 0.00001 -0.00001 0.00001 2.05852 A22 1.98400 0.00001 0.00004 0.00001 0.00004 1.98405 A23 1.92331 0.00000 -0.00017 0.00017 0.00001 1.92331 A24 1.91236 -0.00000 -0.00004 0.00002 -0.00001 1.91235 A25 1.89536 -0.00001 0.00010 -0.00013 -0.00003 1.89533 A26 1.91505 -0.00000 0.00005 -0.00006 -0.00001 1.91504 A27 1.82716 0.00000 0.00002 -0.00001 0.00001 1.82717 A28 1.94288 0.00000 0.00002 0.00002 0.00004 1.94291 A29 1.93744 0.00000 0.00001 -0.00000 0.00001 1.93744 A30 1.93662 -0.00000 0.00013 -0.00012 0.00001 1.93662 A31 1.88588 -0.00000 -0.00005 0.00004 -0.00001 1.88587 A32 1.88007 -0.00000 -0.00006 0.00004 -0.00002 1.88005 A33 1.87840 -0.00000 -0.00006 0.00003 -0.00003 1.87837 D1 3.13906 -0.00000 0.00007 -0.00005 0.00001 3.13907 D2 -1.01421 0.00000 0.00007 -0.00001 0.00006 -1.01414 D3 1.01288 -0.00000 -0.00006 0.00007 0.00001 1.01289 D4 -1.04821 -0.00000 0.00007 -0.00006 0.00001 -1.04820 D5 1.08171 0.00000 0.00008 -0.00002 0.00006 1.08177 D6 3.10880 -0.00000 -0.00005 0.00006 0.00001 3.10881 D7 1.04209 -0.00000 0.00007 -0.00007 0.00001 1.04210 D8 -3.11117 0.00000 0.00008 -0.00003 0.00006 -3.11112 D9 -1.08408 -0.00000 -0.00005 0.00005 -0.00000 -1.08408 D10 -3.12249 -0.00000 0.00012 -0.00001 0.00012 -3.12237 D11 -0.97285 0.00000 -0.00000 0.00010 0.00010 -0.97275 D12 1.00991 0.00000 0.00009 0.00003 0.00012 1.01003 D13 1.02346 -0.00000 0.00010 -0.00004 0.00007 1.02353 D14 -3.11009 -0.00000 -0.00002 0.00007 0.00005 -3.11003 D15 -1.12732 -0.00000 0.00007 0.00000 0.00007 -1.12725 D16 -0.99084 -0.00000 0.00019 -0.00008 0.00011 -0.99073 D17 1.15879 0.00000 0.00007 0.00003 0.00010 1.15889 D18 3.14155 0.00000 0.00016 -0.00004 0.00012 -3.14152 D19 -2.85307 -0.00000 0.00065 0.00009 0.00074 -2.85233 D20 0.56832 0.00000 0.00080 0.00017 0.00097 0.56929 D21 1.29961 0.00000 0.00064 0.00013 0.00077 1.30038 D22 -1.56219 0.00000 0.00079 0.00020 0.00099 -1.56119 D23 -0.70418 0.00000 0.00072 0.00004 0.00075 -0.70343 D24 2.71721 0.00000 0.00087 0.00011 0.00098 2.71819 D25 2.87388 0.00000 -0.00026 0.00018 -0.00008 2.87380 D26 -1.27718 -0.00000 -0.00023 0.00015 -0.00008 -1.27726 D27 0.72434 0.00000 -0.00032 0.00024 -0.00008 0.72426 D28 -0.54746 -0.00000 -0.00041 0.00010 -0.00031 -0.54777 D29 1.58466 -0.00000 -0.00038 0.00007 -0.00031 1.58435 D30 -2.69700 -0.00000 -0.00047 0.00016 -0.00031 -2.69731 D31 3.12192 0.00000 -0.00005 0.00006 0.00000 3.12193 D32 -1.05969 0.00000 -0.00010 0.00012 0.00002 -1.05967 D33 1.02827 0.00000 -0.00008 0.00008 -0.00000 1.02826 D34 0.97441 -0.00000 0.00006 -0.00007 -0.00001 0.97440 D35 3.07599 -0.00000 0.00002 -0.00001 0.00001 3.07599 D36 -1.11925 -0.00000 0.00004 -0.00005 -0.00002 -1.11926 D37 -1.01319 0.00000 -0.00004 0.00005 0.00001 -1.01318 D38 1.08838 0.00000 -0.00008 0.00010 0.00002 1.08840 D39 -3.10685 0.00000 -0.00006 0.00006 0.00000 -3.10685 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001754 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-7.185701D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,17) 1.096 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4951 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1089 -DE/DX = 0.0 ! ! R10 R(3,14) 1.102 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4954 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(5,6) 1.535 -DE/DX = 0.0 ! ! R14 R(5,10) 1.1079 -DE/DX = 0.0 ! ! R15 R(5,11) 1.1012 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0957 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R18 R(6,9) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.4019 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.2074 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.2117 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.646 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.6911 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.493 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1867 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.7626 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.5336 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.011 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.9736 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.1262 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9125 -DE/DX = 0.0 ! ! A14 A(2,3,13) 108.3229 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.4943 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.323 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.6936 -DE/DX = 0.0 ! ! A18 A(13,3,14) 104.6796 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.1922 -DE/DX = 0.0 ! ! A20 A(3,4,12) 117.9613 -DE/DX = 0.0 ! ! A21 A(5,4,12) 117.9441 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.6751 -DE/DX = 0.0 ! ! A23 A(4,5,10) 110.1975 -DE/DX = 0.0 ! ! A24 A(4,5,11) 109.5704 -DE/DX = 0.0 ! ! A25 A(6,5,10) 108.596 -DE/DX = 0.0 ! ! A26 A(6,5,11) 109.7243 -DE/DX = 0.0 ! ! A27 A(10,5,11) 104.6888 -DE/DX = 0.0 ! ! A28 A(5,6,7) 111.3186 -DE/DX = 0.0 ! ! A29 A(5,6,8) 111.0069 -DE/DX = 0.0 ! ! A30 A(5,6,9) 110.96 -DE/DX = 0.0 ! ! A31 A(7,6,8) 108.0531 -DE/DX = 0.0 ! ! A32 A(7,6,9) 107.7198 -DE/DX = 0.0 ! ! A33 A(8,6,9) 107.6244 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 179.8547 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) -58.1098 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 58.034 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -60.0581 -DE/DX = 0.0 ! ! D5 D(18,1,2,15) 61.9773 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) 178.1212 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.7074 -DE/DX = 0.0 ! ! D8 D(19,1,2,15) -178.2572 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -62.1133 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.9052 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -55.7403 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 57.8638 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) 58.6401 -DE/DX = 0.0 ! ! D14 D(15,2,3,13) -178.195 -DE/DX = 0.0 ! ! D15 D(15,2,3,14) -64.5909 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -56.7712 -DE/DX = 0.0 ! ! D17 D(16,2,3,13) 66.3937 -DE/DX = 0.0 ! ! D18 D(16,2,3,14) -180.0022 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -163.4688 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) 32.5622 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 74.4623 -DE/DX = 0.0 ! ! D22 D(13,3,4,12) -89.5066 -DE/DX = 0.0 ! ! D23 D(14,3,4,5) -40.3464 -DE/DX = 0.0 ! ! D24 D(14,3,4,12) 155.6847 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 164.6612 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) -73.1771 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 41.5017 -DE/DX = 0.0 ! ! D28 D(12,4,5,6) -31.3672 -DE/DX = 0.0 ! ! D29 D(12,4,5,10) 90.7945 -DE/DX = 0.0 ! ! D30 D(12,4,5,11) -154.5268 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 178.8731 -DE/DX = 0.0 ! ! D32 D(4,5,6,8) -60.7157 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 58.9152 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 55.8298 -DE/DX = 0.0 ! ! D35 D(10,5,6,8) 176.2411 -DE/DX = 0.0 ! ! D36 D(10,5,6,9) -64.128 -DE/DX = 0.0 ! ! D37 D(11,5,6,7) -58.0516 -DE/DX = 0.0 ! ! D38 D(11,5,6,8) 62.3597 -DE/DX = 0.0 ! ! D39 D(11,5,6,9) -178.0094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095958 0.098099 0.003439 2 6 0 0.046628 -0.035683 1.522249 3 6 0 1.508558 -0.146329 1.985651 4 6 0 1.665387 -0.303683 3.464138 5 6 0 2.969902 -0.068511 4.156453 6 6 0 2.841360 0.083321 5.678512 7 1 0 3.819952 0.233893 6.147880 8 1 0 2.206136 0.938469 5.935754 9 1 0 2.390903 -0.811272 6.125377 10 1 0 3.671715 -0.898542 3.942222 11 1 0 3.456160 0.824458 3.733635 12 1 0 0.890045 -0.846781 4.005668 13 1 0 1.978681 -0.999334 1.455542 14 1 0 2.070393 0.738279 1.644660 15 1 0 -0.421028 0.826294 2.016454 16 1 0 -0.505418 -0.921536 1.866577 17 1 0 -1.148043 0.172159 -0.294492 18 1 0 0.418184 0.994066 -0.366053 19 1 0 0.336866 -0.767348 -0.513666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531343 0.000000 3 C 2.561909 1.537603 0.000000 4 C 3.903870 2.542270 1.495085 0.000000 5 C 5.164763 3.935180 2.618008 1.495448 0.000000 6 C 6.390189 5.009911 3.932725 2.536954 1.535005 7 H 7.287451 5.975542 4.776114 3.483333 2.186279 8 H 6.418585 5.009140 4.155325 2.818553 2.182490 9 H 6.670050 5.223596 4.284626 2.804677 2.182567 10 H 5.540999 4.443203 3.012183 2.146572 1.107875 11 H 5.201875 4.153911 2.791242 2.133588 1.101188 12 H 4.228810 2.745287 2.225681 1.090580 2.225813 13 H 2.759908 2.160070 1.108896 2.148614 3.023883 14 H 2.792224 2.170168 1.102029 2.135467 2.787316 15 H 2.165218 1.098155 2.161075 2.779526 4.108366 16 H 2.163006 1.099114 2.161301 2.765201 4.248415 17 H 1.095961 2.184258 3.515396 4.719016 6.068468 18 H 1.097098 2.182687 2.831948 4.232025 5.300321 19 H 1.097147 2.182778 2.829330 4.219346 5.406594 6 7 8 9 10 6 C 0.000000 7 H 1.095728 0.000000 8 H 1.095884 1.773648 0.000000 9 H 1.096767 1.770610 1.769658 0.000000 10 H 2.160612 2.483809 3.081672 2.532639 0.000000 11 H 2.170209 2.511909 2.534736 3.087202 1.748914 12 H 2.733336 3.786989 2.940144 2.597500 2.782874 13 H 4.444079 5.189332 4.886627 4.691765 3.010000 14 H 4.158765 4.857402 4.297906 4.751912 3.243795 15 H 4.960428 5.950254 4.719692 5.241357 4.840886 16 H 5.171219 6.194626 5.231668 5.151525 4.664469 17 H 7.183314 8.135659 7.117143 7.396350 6.505860 18 H 6.575562 7.387910 6.550775 7.020651 5.720898 19 H 6.733439 7.583572 6.928132 6.949669 5.567169 11 12 13 14 15 11 H 0.000000 12 H 3.074408 0.000000 13 H 3.270912 2.776966 0.000000 14 H 2.508305 3.078960 1.750279 0.000000 15 H 4.240436 2.911196 3.066944 2.520547 0.000000 16 H 4.714711 2.555115 2.519078 3.072302 1.756272 17 H 6.152234 4.866561 3.769804 3.799886 2.509366 18 H 5.105439 4.766898 3.118815 2.614994 2.531554 19 H 5.504853 4.553756 2.574326 3.151254 3.084737 16 17 18 19 16 H 0.000000 17 H 2.505864 0.000000 18 H 3.083376 1.770231 0.000000 19 H 2.529580 1.770780 1.769458 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.200596 -0.110077 -0.128009 2 6 0 -1.830170 0.565365 -0.024447 3 6 0 -0.670431 -0.435456 0.108161 4 6 0 0.673226 0.207507 0.236481 5 6 0 1.943405 -0.550079 0.014956 6 6 0 3.172885 0.349529 -0.172998 7 1 0 4.083294 -0.244091 -0.312249 8 1 0 3.054165 0.999430 -1.047352 9 1 0 3.324968 0.993812 0.701455 10 1 0 2.133409 -1.235041 0.864727 11 1 0 1.830542 -1.212274 -0.857612 12 1 0 0.733745 1.167510 0.750382 13 1 0 -0.870640 -1.087154 0.982722 14 1 0 -0.673979 -1.119098 -0.756181 15 1 0 -1.659348 1.195943 -0.907133 16 1 0 -1.818653 1.242443 0.841281 17 1 0 -4.004850 0.628900 -0.218656 18 1 0 -3.253445 -0.768290 -1.004129 19 1 0 -3.409116 -0.722817 0.757881 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3716569 1.1442357 1.1055934 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.18096 -10.18015 -10.17859 -10.17757 -10.17148 Alpha occ. eigenvalues -- -10.17082 -0.80058 -0.76416 -0.70430 -0.63517 Alpha occ. eigenvalues -- -0.58184 -0.56080 -0.46342 -0.44085 -0.43387 Alpha occ. eigenvalues -- -0.41955 -0.38914 -0.38106 -0.37342 -0.34717 Alpha occ. eigenvalues -- -0.34157 -0.32964 -0.32538 -0.31556 -0.17736 Alpha virt. eigenvalues -- 0.09942 0.10900 0.12421 0.13873 0.14819 Alpha virt. eigenvalues -- 0.16004 0.16598 0.17096 0.17784 0.18908 Alpha virt. eigenvalues -- 0.19288 0.19830 0.20492 0.23079 0.25464 Alpha virt. eigenvalues -- 0.27306 0.29933 0.30355 0.49647 0.50220 Alpha virt. eigenvalues -- 0.52519 0.55064 0.55542 0.57593 0.58747 Alpha virt. eigenvalues -- 0.59253 0.61614 0.65772 0.67581 0.67848 Alpha virt. eigenvalues -- 0.72396 0.77007 0.79939 0.82692 0.83302 Alpha virt. eigenvalues -- 0.85645 0.86836 0.88175 0.89621 0.90693 Alpha virt. eigenvalues -- 0.91374 0.92251 0.93524 0.94891 0.96208 Alpha virt. eigenvalues -- 0.96793 0.97452 0.98657 1.00196 1.09953 Alpha virt. eigenvalues -- 1.16071 1.28196 1.39092 1.42764 1.45657 Alpha virt. eigenvalues -- 1.51420 1.55067 1.59528 1.70184 1.76259 Alpha virt. eigenvalues -- 1.83266 1.85189 1.90733 1.93138 1.93624 Alpha virt. eigenvalues -- 1.96397 1.97970 2.02079 2.04676 2.05976 Alpha virt. eigenvalues -- 2.12554 2.15455 2.24532 2.26042 2.31431 Alpha virt. eigenvalues -- 2.33135 2.34512 2.37210 2.45342 2.46972 Alpha virt. eigenvalues -- 2.57505 2.61150 2.65949 2.79866 2.84483 Alpha virt. eigenvalues -- 4.09964 4.17992 4.22267 4.33883 4.44582 Alpha virt. eigenvalues -- 4.53455 Beta occ. eigenvalues -- -10.18183 -10.17948 -10.17729 -10.17123 -10.17081 Beta occ. eigenvalues -- -10.16653 -0.79133 -0.76133 -0.69809 -0.63017 Beta occ. eigenvalues -- -0.58029 -0.54482 -0.45735 -0.43789 -0.42949 Beta occ. eigenvalues -- -0.41618 -0.38427 -0.37708 -0.37121 -0.34248 Beta occ. eigenvalues -- -0.33932 -0.32643 -0.32329 -0.31232 Beta virt. eigenvalues -- -0.02804 0.10055 0.11018 0.12711 0.14073 Beta virt. eigenvalues -- 0.15010 0.16222 0.16756 0.17295 0.18092 Beta virt. eigenvalues -- 0.19049 0.19364 0.20074 0.21008 0.23750 Beta virt. eigenvalues -- 0.25661 0.27427 0.30822 0.31201 0.49800 Beta virt. eigenvalues -- 0.50501 0.53148 0.55365 0.56091 0.58471 Beta virt. eigenvalues -- 0.59599 0.60815 0.62569 0.67171 0.67755 Beta virt. eigenvalues -- 0.68511 0.72805 0.77546 0.80322 0.83135 Beta virt. eigenvalues -- 0.84288 0.86159 0.87323 0.88381 0.89722 Beta virt. eigenvalues -- 0.91013 0.91754 0.92795 0.93917 0.95079 Beta virt. eigenvalues -- 0.96538 0.96983 0.97985 0.98963 1.00496 Beta virt. eigenvalues -- 1.10497 1.17334 1.28363 1.40010 1.43107 Beta virt. eigenvalues -- 1.47182 1.51747 1.55220 1.59857 1.70763 Beta virt. eigenvalues -- 1.77147 1.84523 1.86066 1.91904 1.93738 Beta virt. eigenvalues -- 1.94620 1.96603 1.98725 2.03996 2.05544 Beta virt. eigenvalues -- 2.06057 2.14336 2.17044 2.24679 2.26500 Beta virt. eigenvalues -- 2.31541 2.33204 2.34929 2.38132 2.46825 Beta virt. eigenvalues -- 2.47311 2.57621 2.62619 2.66318 2.80408 Beta virt. eigenvalues -- 2.85235 4.11195 4.18204 4.23291 4.34150 Beta virt. eigenvalues -- 4.44755 4.54041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071675 0.365263 -0.042136 0.003581 -0.000126 0.000001 2 C 0.365263 4.959182 0.381488 -0.033806 0.003011 -0.000120 3 C -0.042136 0.381488 4.993263 0.390459 -0.033666 0.003237 4 C 0.003581 -0.033806 0.390459 5.198477 0.391641 -0.039446 5 C -0.000126 0.003011 -0.033666 0.391641 4.972034 0.367585 6 C 0.000001 -0.000120 0.003237 -0.039446 0.367585 5.066048 7 H -0.000000 0.000001 -0.000130 0.003997 -0.027763 0.369238 8 H 0.000000 -0.000001 -0.000004 0.000236 -0.035645 0.377567 9 H -0.000000 0.000001 0.000065 -0.004633 -0.034830 0.378523 10 H 0.000005 -0.000053 -0.001098 -0.047317 0.361917 -0.041348 11 H -0.000004 0.000098 -0.005239 -0.045321 0.372361 -0.034945 12 H 0.000111 -0.004173 -0.050890 0.368130 -0.052827 -0.003585 13 H -0.002332 -0.043390 0.358528 -0.046433 -0.000893 -0.000067 14 H -0.003091 -0.036566 0.367939 -0.043815 -0.005425 0.000129 15 H -0.037565 0.377014 -0.041287 0.001493 -0.000002 -0.000003 16 H -0.039006 0.378083 -0.040955 -0.003503 0.000065 0.000002 17 H 0.371865 -0.026799 0.004038 -0.000115 0.000001 -0.000000 18 H 0.377496 -0.034646 -0.004403 0.000078 0.000001 0.000000 19 H 0.377229 -0.034875 -0.004494 0.000024 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 0.000005 -0.000004 0.000111 2 C 0.000001 -0.000001 0.000001 -0.000053 0.000098 -0.004173 3 C -0.000130 -0.000004 0.000065 -0.001098 -0.005239 -0.050890 4 C 0.003997 0.000236 -0.004633 -0.047317 -0.045321 0.368130 5 C -0.027763 -0.035645 -0.034830 0.361917 0.372361 -0.052827 6 C 0.369238 0.377567 0.378523 -0.041348 -0.034945 -0.003585 7 H 0.581291 -0.030230 -0.031814 -0.001876 -0.003056 0.000033 8 H -0.030230 0.572405 -0.032577 0.005629 -0.005117 0.000103 9 H -0.031814 -0.032577 0.577945 -0.004779 0.005154 0.004257 10 H -0.001876 0.005629 -0.004779 0.634016 -0.045672 0.000685 11 H -0.003056 -0.005117 0.005154 -0.045672 0.613925 0.005246 12 H 0.000033 0.000103 0.004257 0.000685 0.005246 0.605592 13 H 0.000006 0.000008 -0.000003 0.002645 -0.000626 0.000547 14 H -0.000004 -0.000014 0.000009 -0.000638 0.006767 0.005262 15 H 0.000000 0.000002 0.000000 0.000009 -0.000013 -0.000003 16 H -0.000000 0.000000 -0.000001 -0.000002 0.000008 0.004647 17 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000008 19 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C -0.002332 -0.003091 -0.037565 -0.039006 0.371865 0.377496 2 C -0.043390 -0.036566 0.377014 0.378083 -0.026799 -0.034646 3 C 0.358528 0.367939 -0.041287 -0.040955 0.004038 -0.004403 4 C -0.046433 -0.043815 0.001493 -0.003503 -0.000115 0.000078 5 C -0.000893 -0.005425 -0.000002 0.000065 0.000001 0.000001 6 C -0.000067 0.000129 -0.000003 0.000002 -0.000000 0.000000 7 H 0.000006 -0.000004 0.000000 -0.000000 0.000000 0.000000 8 H 0.000008 -0.000014 0.000002 0.000000 -0.000000 0.000000 9 H -0.000003 0.000009 0.000000 -0.000001 0.000000 -0.000000 10 H 0.002645 -0.000638 0.000009 -0.000002 -0.000000 0.000000 11 H -0.000626 0.006767 -0.000013 0.000008 0.000000 -0.000002 12 H 0.000547 0.005262 -0.000003 0.004647 0.000000 0.000008 13 H 0.638279 -0.045992 0.006339 -0.005654 -0.000037 -0.000415 14 H -0.045992 0.618967 -0.006036 0.005835 -0.000052 0.004701 15 H 0.006339 -0.006036 0.604636 -0.039652 -0.002562 -0.004460 16 H -0.005654 0.005835 -0.039652 0.610731 -0.002837 0.005236 17 H -0.000037 -0.000052 -0.002562 -0.002837 0.576921 -0.031366 18 H -0.000415 0.004701 -0.004460 0.005236 -0.031366 0.579217 19 H 0.005439 -0.000445 0.005204 -0.004497 -0.031182 -0.032931 19 1 C 0.377229 2 C -0.034875 3 C -0.004494 4 C 0.000024 5 C -0.000000 6 C 0.000000 7 H 0.000000 8 H -0.000000 9 H 0.000000 10 H -0.000000 11 H 0.000000 12 H 0.000003 13 H 0.005439 14 H -0.000445 15 H 0.005204 16 H -0.004497 17 H -0.031182 18 H -0.032931 19 H 0.579455 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003404 -0.005626 0.000174 0.000581 -0.000008 -0.000000 2 C -0.005626 0.025536 0.007930 -0.011441 0.000242 0.000007 3 C 0.000174 0.007930 -0.072934 -0.025419 -0.001555 0.000233 4 C 0.000581 -0.011441 -0.025419 1.179914 -0.022804 -0.011566 5 C -0.000008 0.000242 -0.001555 -0.022804 -0.074641 0.008075 6 C -0.000000 0.000007 0.000233 -0.011566 0.008075 0.021539 7 H 0.000000 -0.000000 -0.000009 0.000495 0.000089 -0.003797 8 H 0.000000 -0.000006 -0.000067 0.005394 -0.001091 -0.006143 9 H -0.000000 0.000001 0.000031 -0.000379 0.001131 0.000706 10 H 0.000004 -0.000075 -0.000919 -0.029325 0.002489 -0.007568 11 H -0.000007 0.000147 0.001505 -0.015588 0.006602 0.006703 12 H -0.000069 0.000796 0.002581 -0.008009 0.002946 0.000805 13 H 0.002064 -0.008339 0.003580 -0.029031 -0.001001 -0.000069 14 H -0.001388 0.007070 0.006051 -0.014390 0.001460 0.000132 15 H 0.002243 -0.006231 -0.001223 0.005540 -0.000074 -0.000007 16 H -0.000389 0.000695 0.001060 -0.000385 0.000031 0.000001 17 H 0.000119 0.000281 -0.000049 -0.000010 0.000000 0.000000 18 H 0.000357 -0.000328 -0.000008 0.000005 0.000000 -0.000000 19 H 0.000103 0.000007 -0.000035 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000004 -0.000007 -0.000069 2 C -0.000000 -0.000006 0.000001 -0.000075 0.000147 0.000796 3 C -0.000009 -0.000067 0.000031 -0.000919 0.001505 0.002581 4 C 0.000495 0.005394 -0.000379 -0.029325 -0.015588 -0.008009 5 C 0.000089 -0.001091 0.001131 0.002489 0.006602 0.002946 6 C -0.003797 -0.006143 0.000706 -0.007568 0.006703 0.000805 7 H 0.001557 0.001839 -0.000565 0.002220 -0.001106 -0.000063 8 H 0.001839 0.003656 -0.000943 0.001095 -0.001608 -0.000272 9 H -0.000565 -0.000943 0.000119 -0.001473 0.000308 0.000229 10 H 0.002220 0.001095 -0.001473 0.110215 -0.017115 -0.001192 11 H -0.001106 -0.001608 0.000308 -0.017115 0.038125 0.000307 12 H -0.000063 -0.000272 0.000229 -0.001192 0.000307 -0.045290 13 H 0.000004 0.000015 -0.000013 0.003705 -0.001333 -0.001174 14 H -0.000006 -0.000041 0.000006 -0.001368 0.002915 0.000282 15 H 0.000000 0.000008 -0.000001 0.000017 -0.000048 -0.000271 16 H -0.000000 -0.000001 0.000000 -0.000012 0.000006 0.000197 17 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 13 14 15 16 17 18 1 C 0.002064 -0.001388 0.002243 -0.000389 0.000119 0.000357 2 C -0.008339 0.007070 -0.006231 0.000695 0.000281 -0.000328 3 C 0.003580 0.006051 -0.001223 0.001060 -0.000049 -0.000008 4 C -0.029031 -0.014390 0.005540 -0.000385 -0.000010 0.000005 5 C -0.001001 0.001460 -0.000074 0.000031 0.000000 0.000000 6 C -0.000069 0.000132 -0.000007 0.000001 0.000000 -0.000000 7 H 0.000004 -0.000006 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000015 -0.000041 0.000008 -0.000001 -0.000000 0.000000 9 H -0.000013 0.000006 -0.000001 0.000000 0.000000 -0.000000 10 H 0.003705 -0.001368 0.000017 -0.000012 -0.000000 0.000000 11 H -0.001333 0.002915 -0.000048 0.000006 0.000000 -0.000000 12 H -0.001174 0.000282 -0.000271 0.000197 0.000000 0.000000 13 H 0.107315 -0.016041 0.001056 -0.001247 -0.000039 0.000048 14 H -0.016041 0.035015 -0.001473 0.000251 0.000013 -0.000082 15 H 0.001056 -0.001473 0.002607 -0.000617 -0.000167 0.000078 16 H -0.001247 0.000251 -0.000617 -0.000546 0.000030 -0.000022 17 H -0.000039 0.000013 -0.000167 0.000030 -0.000323 -0.000047 18 H 0.000048 -0.000082 0.000078 -0.000022 -0.000047 0.000015 19 H 0.000231 -0.000042 0.000007 -0.000006 -0.000056 0.000047 19 1 C 0.000103 2 C 0.000007 3 C -0.000035 4 C -0.000003 5 C -0.000000 6 C -0.000000 7 H 0.000000 8 H 0.000000 9 H -0.000000 10 H 0.000000 11 H -0.000000 12 H -0.000001 13 H 0.000231 14 H -0.000042 15 H 0.000007 16 H -0.000006 17 H -0.000056 18 H 0.000047 19 H -0.000289 Mulliken charges and spin densities: 1 2 1 C -0.442968 0.001561 2 C -0.249714 0.010665 3 C -0.274717 -0.079075 4 C -0.093726 1.023578 5 C -0.277441 -0.078109 6 C -0.442817 0.009052 7 H 0.140309 0.000657 8 H 0.147637 0.001837 9 H 0.142685 -0.000843 10 H 0.137877 0.060699 11 H 0.136433 0.019812 12 H 0.116854 -0.048198 13 H 0.134052 0.059731 14 H 0.132468 0.018364 15 H 0.136885 0.001445 16 H 0.131501 -0.000955 17 H 0.142124 -0.000246 18 H 0.141486 0.000062 19 H 0.141070 -0.000037 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.018287 0.001341 2 C 0.018672 0.011155 3 C -0.008196 -0.000980 4 C 0.023129 0.975381 5 C -0.003131 0.002401 6 C -0.012186 0.010703 Electronic spatial extent (au): = 1124.1968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0177 Y= -0.1402 Z= 0.1167 Tot= 0.1833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8854 YY= -40.5530 ZZ= -40.4414 XY= -0.4550 XZ= 0.0873 YZ= 0.4106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2588 YY= 0.0736 ZZ= 0.1852 XY= -0.4550 XZ= 0.0873 YZ= 0.4106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3436 YYY= 0.3394 ZZZ= -0.3628 XYY= -0.0561 XXY= -0.1703 XXZ= 0.4421 XZZ= -0.4106 YZZ= -0.2304 YYZ= 0.3209 XYZ= 0.5075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1353.7868 YYYY= -136.8130 ZZZZ= -83.5746 XXXY= -13.8562 XXXZ= 0.0174 YYYX= -0.7467 YYYZ= 0.9864 ZZZX= -0.2038 ZZZY= 0.0739 XXYY= -244.5577 XXZZ= -235.9175 YYZZ= -33.6119 XXYZ= 0.5151 YYXZ= 0.5183 ZZXY= 1.7377 N-N= 2.326462675264D+02 E-N=-1.010944667626D+03 KE= 2.339930873668D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00098 -1.10378 -0.39386 -0.36818 2 C(13) 0.01229 13.81629 4.93000 4.60862 3 C(13) -0.02445 -27.48603 -9.80770 -9.16835 4 C(13) 0.13203 148.42918 52.96322 49.51064 5 C(13) -0.02471 -27.78252 -9.91349 -9.26725 6 C(13) 0.01155 12.98501 4.63338 4.33133 7 H(1) -0.00022 -1.00054 -0.35702 -0.33375 8 H(1) -0.00040 -1.78556 -0.63713 -0.59560 9 H(1) -0.00035 -1.58240 -0.56464 -0.52783 10 H(1) 0.02809 125.56994 44.80648 41.88562 11 H(1) 0.00948 42.38426 15.12376 14.13787 12 H(1) -0.01387 -61.99160 -22.12014 -20.67817 13 H(1) 0.02796 124.98128 44.59643 41.68927 14 H(1) 0.00885 39.57451 14.12117 13.20063 15 H(1) -0.00042 -1.89293 -0.67544 -0.63141 16 H(1) -0.00039 -1.73170 -0.61791 -0.57763 17 H(1) -0.00005 -0.21738 -0.07757 -0.07251 18 H(1) 0.00015 0.66050 0.23568 0.22032 19 H(1) 0.00018 0.80919 0.28874 0.26992 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004533 -0.002726 -0.001807 2 Atom 0.018498 -0.007915 -0.010583 3 Atom 0.012027 -0.005521 -0.006506 4 Atom -0.527352 -0.268056 0.795408 5 Atom 0.009794 -0.003335 -0.006459 6 Atom 0.018908 -0.008467 -0.010441 7 Atom 0.006208 -0.003133 -0.003075 8 Atom 0.007992 -0.004316 -0.003676 9 Atom 0.008062 -0.003716 -0.004346 10 Atom 0.004514 0.001739 -0.006253 11 Atom -0.000657 0.004677 -0.004020 12 Atom -0.067122 0.052994 0.014128 13 Atom 0.006177 -0.000540 -0.005638 14 Atom 0.002202 0.002898 -0.005100 15 Atom 0.007997 -0.003550 -0.004448 16 Atom 0.006867 -0.002859 -0.004008 17 Atom 0.002619 -0.001204 -0.001415 18 Atom 0.002931 -0.001578 -0.001353 19 Atom 0.003750 -0.001923 -0.001828 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000968 -0.001130 -0.001090 2 Atom -0.009541 -0.004304 0.002102 3 Atom 0.012459 -0.000529 -0.003705 4 Atom -0.009313 0.021926 -0.579056 5 Atom -0.013748 -0.001032 -0.002783 6 Atom 0.006425 0.001465 0.000966 7 Atom -0.001003 -0.001380 -0.000165 8 Atom 0.004083 -0.006033 -0.002853 9 Atom 0.004467 0.002952 0.000856 10 Atom -0.011910 0.002402 -0.004597 11 Atom -0.010980 -0.006982 0.007668 12 Atom 0.006537 0.004442 0.034795 13 Atom 0.011093 -0.003753 -0.005142 14 Atom 0.011712 0.007057 0.006147 15 Atom -0.005441 0.005343 -0.003485 16 Atom -0.005609 -0.003634 0.001598 17 Atom -0.000559 0.000314 -0.000215 18 Atom 0.001172 0.001588 0.000368 19 Atom 0.000647 -0.000330 -0.000492 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -0.464 -0.165 -0.155 -0.0258 0.8417 0.5394 1 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.2390 -0.5187 0.8209 Bcc 0.0049 0.658 0.235 0.219 0.9707 0.1501 -0.1878 Baa -0.0118 -1.586 -0.566 -0.529 -0.0919 -0.6371 0.7653 2 C(13) Bbb -0.0105 -1.403 -0.500 -0.468 0.3263 0.7069 0.6276 Bcc 0.0223 2.988 1.066 0.997 0.9408 -0.3073 -0.1429 Baa -0.0134 -1.794 -0.640 -0.598 -0.3942 0.8210 0.4130 3 C(13) Bbb -0.0053 -0.713 -0.254 -0.238 0.2642 -0.3292 0.9066 Bcc 0.0187 2.507 0.895 0.836 0.8802 0.4665 -0.0871 Baa -0.5277 -70.816 -25.269 -23.622 0.9983 -0.0452 -0.0363 4 C(13) Bbb -0.5225 -70.110 -25.017 -23.386 0.0560 0.9144 0.4009 Bcc 1.0502 140.926 50.286 47.008 0.0151 -0.4022 0.9154 Baa -0.0132 -1.778 -0.634 -0.593 0.4839 0.7815 0.3938 5 C(13) Bbb -0.0052 -0.702 -0.250 -0.234 -0.2301 -0.3205 0.9189 Bcc 0.0185 2.480 0.885 0.827 0.8443 -0.5353 0.0248 Baa -0.0109 -1.464 -0.522 -0.488 0.0707 -0.5218 0.8501 6 C(13) Bbb -0.0095 -1.277 -0.456 -0.426 -0.2134 0.8246 0.5239 Bcc 0.0204 2.741 0.978 0.914 0.9744 0.2185 0.0531 Baa -0.0036 -1.900 -0.678 -0.634 0.1706 0.6771 0.7158 7 H(1) Bbb -0.0029 -1.572 -0.561 -0.524 -0.0233 0.7291 -0.6841 Bcc 0.0065 3.471 1.239 1.158 0.9851 -0.1001 -0.1401 Baa -0.0070 -3.747 -1.337 -1.250 0.1536 0.5978 0.7868 8 H(1) Bbb -0.0050 -2.661 -0.950 -0.888 -0.4582 0.7485 -0.4793 Bcc 0.0120 6.408 2.287 2.138 0.8755 0.2869 -0.3889 Baa -0.0053 -2.815 -1.004 -0.939 -0.3696 0.8378 0.4020 9 H(1) Bbb -0.0049 -2.634 -0.940 -0.879 -0.0482 -0.4493 0.8921 Bcc 0.0102 5.449 1.944 1.818 0.9280 0.3103 0.2064 Baa -0.0100 -5.359 -1.912 -1.788 0.4788 0.6938 0.5379 10 H(1) Bbb -0.0061 -3.269 -1.167 -1.091 -0.5032 -0.2851 0.8158 Bcc 0.0162 8.629 3.079 2.878 0.7194 -0.6613 0.2126 Baa -0.0098 -5.221 -1.863 -1.741 0.7847 0.3117 0.5357 11 H(1) Bbb -0.0084 -4.458 -1.591 -1.487 -0.2458 -0.6370 0.7307 Bcc 0.0181 9.679 3.454 3.229 -0.5690 0.7050 0.4232 Baa -0.0676 -36.051 -12.864 -12.025 0.9984 -0.0439 -0.0356 12 H(1) Bbb -0.0063 -3.355 -1.197 -1.119 0.0085 -0.5069 0.8620 Bcc 0.0739 39.406 14.061 13.145 0.0559 0.8609 0.5057 Baa -0.0100 -5.346 -1.908 -1.783 -0.3839 0.7451 0.5454 13 H(1) Bbb -0.0061 -3.254 -1.161 -1.085 0.5235 -0.3110 0.7932 Bcc 0.0161 8.600 3.069 2.869 0.7606 0.5901 -0.2706 Baa -0.0098 -5.206 -1.858 -1.737 0.7163 -0.3781 -0.5865 14 H(1) Bbb -0.0083 -4.415 -1.575 -1.473 0.2443 -0.6514 0.7183 Bcc 0.0180 9.621 3.433 3.209 0.6536 0.6578 0.3742 Baa -0.0075 -4.021 -1.435 -1.341 -0.0571 0.6117 0.7890 15 H(1) Bbb -0.0049 -2.637 -0.941 -0.880 0.5035 0.7001 -0.5063 Bcc 0.0125 6.658 2.376 2.221 0.8621 -0.3683 0.3480 Baa -0.0054 -2.896 -1.033 -0.966 0.4469 0.8817 0.1514 16 H(1) Bbb -0.0051 -2.713 -0.968 -0.905 0.1720 -0.2507 0.9527 Bcc 0.0105 5.609 2.001 1.871 0.8779 -0.3997 -0.2637 Baa -0.0015 -0.827 -0.295 -0.276 0.0092 0.5403 0.8415 17 H(1) Bbb -0.0012 -0.628 -0.224 -0.210 0.1662 0.8290 -0.5340 Bcc 0.0027 1.455 0.519 0.485 0.9860 -0.1448 0.0822 Baa -0.0019 -1.008 -0.360 -0.336 -0.3787 0.5211 0.7649 18 H(1) Bbb -0.0019 -0.987 -0.352 -0.329 -0.0133 0.8233 -0.5675 Bcc 0.0037 1.995 0.712 0.665 0.9254 0.2251 0.3048 Baa -0.0024 -1.271 -0.453 -0.424 -0.0452 0.7599 0.6485 19 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 0.1272 -0.6395 0.7582 Bcc 0.0038 2.054 0.733 0.685 0.9908 0.1168 -0.0677 --------------------------------------------------------------------------------- B after Tr= -0.033012 0.044376 0.019054 Rot= 0.999989 0.003849 0.000931 0.002331 Ang= 0.53 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,3,D12,0 H,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.53134314 B2=1.53760266 B3=1.49508538 B4=1.49544796 B5=1.53500502 B6=1.0957282 B7=1.09588369 B8=1.09676696 B9=1.10787485 B10=1.10118799 B11=1.09057956 B12=1.10889557 B13=1.10202878 B14=1.09815536 B15=1.09911385 B16=1.09596052 B17=1.09709798 B18=1.09714743 A1=113.18672866 A2=113.91252662 A3=122.1922056 A4=113.67510156 A5=111.31855961 A6=111.00688201 A7=110.95998956 A8=110.19746152 A9=109.57037808 A10=117.96134976 A11=108.32286207 A12=109.49427158 A13=109.7625545 A14=109.53356886 A15=111.40191064 A16=111.2073998 A17=111.21166699 D1=-178.90523402 D2=-163.46884104 D3=164.66123556 D4=178.87306816 D5=-60.7156557 D6=58.91524656 D7=-73.17708809 D8=41.50165528 D9=32.56224342 D10=-55.74033304 D11=57.86377384 D12=122.03543 D13=-121.82073757 D14=179.85472566 D15=-60.05809704 D16=59.70741943 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-31G(d)\C6H13(2)\BESSELMAN\08-Sep-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13 3-hexyl radi cal\\0,2\C,-0.0959583832,0.0980989688,0.0034390955\C,0.0466280223,-0.0 356834099,1.5222488919\C,1.5085575743,-0.1463293629,1.985650879\C,1.66 53870237,-0.3036831952,3.4641381464\C,2.9699020102,-0.0685111734,4.156 4526451\C,2.8413602011,0.0833213134,5.6785118779\H,3.8199521703,0.2338 931888,6.1478797117\H,2.2061363471,0.9384692295,5.93575447\H,2.3909029 485,-0.8112720149,6.1253774134\H,3.6717147164,-0.8985419242,3.94222247 09\H,3.4561599482,0.8244576878,3.7336349403\H,0.8900454382,-0.84678080 92,4.0056676297\H,1.9786813791,-0.9993342807,1.4555418231\H,2.07039349 44,0.738279495,1.6446596759\H,-0.4210277651,0.8262935426,2.0164543084\ H,-0.5054181439,-0.9215356416,1.8665773727\H,-1.1480427703,0.172158766 3,-0.294492172\H,0.4181836025,0.9940662451,-0.3660533151\H,0.336865670 4,-0.7673478983,-0.5136658646\\Version=ES64L-G16RevC.01\State=2-A\HF=- 236.4189861\S2=0.753918\S2-1=0.\S2A=0.750011\RMSD=5.902e-09\RMSF=5.170 e-06\Dipole=0.0444098,-0.0441691,-0.0357322\Quadrupole=0.2786618,0.156 8251,-0.4354869,0.2283559,0.0531542,-0.2010635\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 6 minutes 11.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 12.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:04:14 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/147300/Gau-2843951.chk" --------------------- C6H13 3-hexyl radical --------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,-0.0959583832,0.0980989688,0.0034390955 C,0,0.0466280223,-0.0356834099,1.5222488919 C,0,1.5085575743,-0.1463293629,1.985650879 C,0,1.6653870237,-0.3036831952,3.4641381464 C,0,2.9699020102,-0.0685111734,4.1564526451 C,0,2.8413602011,0.0833213134,5.6785118779 H,0,3.8199521703,0.2338931888,6.1478797117 H,0,2.2061363471,0.9384692295,5.93575447 H,0,2.3909029485,-0.8112720149,6.1253774134 H,0,3.6717147164,-0.8985419242,3.9422224709 H,0,3.4561599482,0.8244576878,3.7336349403 H,0,0.8900454382,-0.8467808092,4.0056676297 H,0,1.9786813791,-0.9993342807,1.4555418231 H,0,2.0703934944,0.738279495,1.6446596759 H,0,-0.4210277651,0.8262935426,2.0164543084 H,0,-0.5054181439,-0.9215356416,1.8665773727 H,0,-1.1480427703,0.1721587663,-0.294492172 H,0,0.4181836025,0.9940662451,-0.3660533151 H,0,0.3368656704,-0.7673478983,-0.5136658646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.096 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5376 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4951 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1089 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.102 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4954 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.535 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.1079 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.1012 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(6,9) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.4019 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.2074 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.2117 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.646 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.6911 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.493 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.1867 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.7626 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.5336 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.011 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 108.9736 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.1262 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.9125 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 108.3229 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 109.4943 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 110.323 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 109.6936 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 104.6796 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 122.1922 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 117.9613 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 117.9441 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 113.6751 calculate D2E/DX2 analytically ! ! A23 A(4,5,10) 110.1975 calculate D2E/DX2 analytically ! ! A24 A(4,5,11) 109.5704 calculate D2E/DX2 analytically ! ! A25 A(6,5,10) 108.596 calculate D2E/DX2 analytically ! ! A26 A(6,5,11) 109.7243 calculate D2E/DX2 analytically ! ! A27 A(10,5,11) 104.6888 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 111.3186 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 111.0069 calculate D2E/DX2 analytically ! ! A30 A(5,6,9) 110.96 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 108.0531 calculate D2E/DX2 analytically ! ! A32 A(7,6,9) 107.7198 calculate D2E/DX2 analytically ! ! A33 A(8,6,9) 107.6244 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 179.8547 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,15) -58.1098 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 58.034 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -60.0581 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,15) 61.9773 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,16) 178.1212 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 59.7074 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,15) -178.2572 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -62.1133 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.9052 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -55.7403 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 57.8638 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,4) 58.6401 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,13) -178.195 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,14) -64.5909 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,4) -56.7712 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,13) 66.3937 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,14) 179.9978 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -163.4688 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,12) 32.5622 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,5) 74.4623 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,12) -89.5066 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,5) -40.3464 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,12) 155.6847 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 164.6612 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,10) -73.1771 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 41.5017 calculate D2E/DX2 analytically ! ! D28 D(12,4,5,6) -31.3672 calculate D2E/DX2 analytically ! ! D29 D(12,4,5,10) 90.7945 calculate D2E/DX2 analytically ! ! D30 D(12,4,5,11) -154.5268 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) 178.8731 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,8) -60.7157 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) 58.9152 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) 55.8298 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,8) 176.2411 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,9) -64.128 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,7) -58.0516 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,8) 62.3597 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,9) -178.0094 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 -0.095958 0.098099 0.003439 2 6 0 0.046628 -0.035683 1.522249 3 6 0 1.508558 -0.146329 1.985651 4 6 0 1.665387 -0.303683 3.464138 5 6 0 2.969902 -0.068511 4.156453 6 6 0 2.841360 0.083321 5.678512 7 1 0 3.819952 0.233893 6.147880 8 1 0 2.206136 0.938469 5.935754 9 1 0 2.390903 -0.811272 6.125377 10 1 0 3.671715 -0.898542 3.942222 11 1 0 3.456160 0.824458 3.733635 12 1 0 0.890045 -0.846781 4.005668 13 1 0 1.978681 -0.999334 1.455542 14 1 0 2.070393 0.738279 1.644660 15 1 0 -0.421028 0.826294 2.016454 16 1 0 -0.505418 -0.921536 1.866577 17 1 0 -1.148043 0.172159 -0.294492 18 1 0 0.418184 0.994066 -0.366053 19 1 0 0.336866 -0.767348 -0.513666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531343 0.000000 3 C 2.561909 1.537603 0.000000 4 C 3.903870 2.542270 1.495085 0.000000 5 C 5.164763 3.935180 2.618008 1.495448 0.000000 6 C 6.390189 5.009911 3.932725 2.536954 1.535005 7 H 7.287451 5.975542 4.776114 3.483333 2.186279 8 H 6.418585 5.009140 4.155325 2.818553 2.182490 9 H 6.670050 5.223596 4.284626 2.804677 2.182567 10 H 5.540999 4.443203 3.012183 2.146572 1.107875 11 H 5.201875 4.153911 2.791242 2.133588 1.101188 12 H 4.228810 2.745287 2.225681 1.090580 2.225813 13 H 2.759908 2.160070 1.108896 2.148614 3.023883 14 H 2.792224 2.170168 1.102029 2.135467 2.787316 15 H 2.165218 1.098155 2.161075 2.779526 4.108366 16 H 2.163006 1.099114 2.161301 2.765201 4.248415 17 H 1.095961 2.184258 3.515396 4.719016 6.068468 18 H 1.097098 2.182687 2.831948 4.232025 5.300321 19 H 1.097147 2.182778 2.829330 4.219346 5.406594 6 7 8 9 10 6 C 0.000000 7 H 1.095728 0.000000 8 H 1.095884 1.773648 0.000000 9 H 1.096767 1.770610 1.769658 0.000000 10 H 2.160612 2.483809 3.081672 2.532639 0.000000 11 H 2.170209 2.511909 2.534736 3.087202 1.748914 12 H 2.733336 3.786989 2.940144 2.597500 2.782874 13 H 4.444079 5.189332 4.886627 4.691765 3.010000 14 H 4.158765 4.857402 4.297906 4.751912 3.243795 15 H 4.960428 5.950254 4.719692 5.241357 4.840886 16 H 5.171219 6.194626 5.231668 5.151525 4.664469 17 H 7.183314 8.135659 7.117143 7.396350 6.505860 18 H 6.575562 7.387910 6.550775 7.020651 5.720898 19 H 6.733439 7.583572 6.928132 6.949669 5.567169 11 12 13 14 15 11 H 0.000000 12 H 3.074408 0.000000 13 H 3.270912 2.776966 0.000000 14 H 2.508305 3.078960 1.750279 0.000000 15 H 4.240436 2.911196 3.066944 2.520547 0.000000 16 H 4.714711 2.555115 2.519078 3.072302 1.756272 17 H 6.152234 4.866561 3.769804 3.799886 2.509366 18 H 5.105439 4.766898 3.118815 2.614994 2.531554 19 H 5.504853 4.553756 2.574326 3.151254 3.084737 16 17 18 19 16 H 0.000000 17 H 2.505864 0.000000 18 H 3.083376 1.770231 0.000000 19 H 2.529580 1.770780 1.769458 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.200596 -0.110077 -0.128009 2 6 0 -1.830170 0.565365 -0.024447 3 6 0 -0.670431 -0.435456 0.108161 4 6 0 0.673226 0.207507 0.236481 5 6 0 1.943405 -0.550079 0.014956 6 6 0 3.172885 0.349529 -0.172998 7 1 0 4.083294 -0.244091 -0.312249 8 1 0 3.054165 0.999430 -1.047352 9 1 0 3.324968 0.993812 0.701455 10 1 0 2.133409 -1.235041 0.864727 11 1 0 1.830542 -1.212274 -0.857612 12 1 0 0.733745 1.167510 0.750382 13 1 0 -0.870640 -1.087154 0.982722 14 1 0 -0.673979 -1.119098 -0.756181 15 1 0 -1.659348 1.195943 -0.907133 16 1 0 -1.818653 1.242443 0.841281 17 1 0 -4.004850 0.628900 -0.218656 18 1 0 -3.253445 -0.768290 -1.004129 19 1 0 -3.409116 -0.722817 0.757881 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3716569 1.1442357 1.1055934 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 232.6462675264 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147300/Gau-2843951.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -236.418986065 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 25 NBE= 24 NFC= 0 NFV= 0 NROrb= 116 NOA= 25 NOB= 24 NVA= 91 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=47019811. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.47D-15 1.67D-09 XBig12= 7.97D+01 1.82D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.47D-15 1.67D-09 XBig12= 2.22D+00 1.99D-01. 57 vectors produced by pass 2 Test12= 7.47D-15 1.67D-09 XBig12= 1.81D-02 2.05D-02. 57 vectors produced by pass 3 Test12= 7.47D-15 1.67D-09 XBig12= 5.37D-05 1.80D-03. 57 vectors produced by pass 4 Test12= 7.47D-15 1.67D-09 XBig12= 1.60D-07 4.20D-05. 53 vectors produced by pass 5 Test12= 7.47D-15 1.67D-09 XBig12= 4.61D-10 1.84D-06. 14 vectors produced by pass 6 Test12= 7.47D-15 1.67D-09 XBig12= 8.71D-13 8.70D-08. 3 vectors produced by pass 7 Test12= 7.47D-15 1.67D-09 XBig12= 2.00D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 355 with 60 vectors. Isotropic polarizability for W= 0.000000 64.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.18096 -10.18015 -10.17859 -10.17757 -10.17148 Alpha occ. eigenvalues -- -10.17082 -0.80058 -0.76416 -0.70430 -0.63517 Alpha occ. eigenvalues -- -0.58184 -0.56080 -0.46342 -0.44085 -0.43387 Alpha occ. eigenvalues -- -0.41955 -0.38914 -0.38106 -0.37342 -0.34717 Alpha occ. eigenvalues -- -0.34157 -0.32964 -0.32538 -0.31556 -0.17736 Alpha virt. eigenvalues -- 0.09942 0.10900 0.12421 0.13873 0.14819 Alpha virt. eigenvalues -- 0.16004 0.16598 0.17096 0.17784 0.18908 Alpha virt. eigenvalues -- 0.19288 0.19830 0.20492 0.23079 0.25464 Alpha virt. eigenvalues -- 0.27306 0.29933 0.30355 0.49647 0.50220 Alpha virt. eigenvalues -- 0.52519 0.55064 0.55542 0.57593 0.58747 Alpha virt. eigenvalues -- 0.59253 0.61614 0.65772 0.67581 0.67848 Alpha virt. eigenvalues -- 0.72396 0.77007 0.79939 0.82692 0.83302 Alpha virt. eigenvalues -- 0.85645 0.86836 0.88175 0.89621 0.90693 Alpha virt. eigenvalues -- 0.91374 0.92251 0.93524 0.94891 0.96208 Alpha virt. eigenvalues -- 0.96793 0.97452 0.98657 1.00196 1.09953 Alpha virt. eigenvalues -- 1.16071 1.28196 1.39092 1.42764 1.45657 Alpha virt. eigenvalues -- 1.51420 1.55067 1.59528 1.70184 1.76259 Alpha virt. eigenvalues -- 1.83266 1.85189 1.90733 1.93138 1.93624 Alpha virt. eigenvalues -- 1.96397 1.97970 2.02079 2.04676 2.05976 Alpha virt. eigenvalues -- 2.12554 2.15455 2.24532 2.26042 2.31431 Alpha virt. eigenvalues -- 2.33135 2.34512 2.37210 2.45342 2.46972 Alpha virt. eigenvalues -- 2.57505 2.61150 2.65949 2.79866 2.84483 Alpha virt. eigenvalues -- 4.09964 4.17992 4.22267 4.33883 4.44582 Alpha virt. eigenvalues -- 4.53455 Beta occ. eigenvalues -- -10.18183 -10.17948 -10.17729 -10.17123 -10.17081 Beta occ. eigenvalues -- -10.16653 -0.79133 -0.76133 -0.69809 -0.63017 Beta occ. eigenvalues -- -0.58029 -0.54482 -0.45735 -0.43789 -0.42949 Beta occ. eigenvalues -- -0.41618 -0.38427 -0.37708 -0.37121 -0.34248 Beta occ. eigenvalues -- -0.33932 -0.32643 -0.32329 -0.31232 Beta virt. eigenvalues -- -0.02804 0.10055 0.11018 0.12711 0.14073 Beta virt. eigenvalues -- 0.15010 0.16222 0.16756 0.17295 0.18092 Beta virt. eigenvalues -- 0.19049 0.19364 0.20074 0.21008 0.23750 Beta virt. eigenvalues -- 0.25661 0.27427 0.30822 0.31201 0.49800 Beta virt. eigenvalues -- 0.50501 0.53148 0.55365 0.56091 0.58471 Beta virt. eigenvalues -- 0.59599 0.60815 0.62569 0.67171 0.67755 Beta virt. eigenvalues -- 0.68511 0.72805 0.77546 0.80322 0.83135 Beta virt. eigenvalues -- 0.84288 0.86159 0.87323 0.88381 0.89722 Beta virt. eigenvalues -- 0.91013 0.91754 0.92795 0.93917 0.95079 Beta virt. eigenvalues -- 0.96538 0.96983 0.97985 0.98963 1.00496 Beta virt. eigenvalues -- 1.10497 1.17334 1.28363 1.40010 1.43107 Beta virt. eigenvalues -- 1.47182 1.51747 1.55220 1.59857 1.70763 Beta virt. eigenvalues -- 1.77147 1.84523 1.86066 1.91904 1.93738 Beta virt. eigenvalues -- 1.94620 1.96603 1.98725 2.03996 2.05544 Beta virt. eigenvalues -- 2.06057 2.14336 2.17044 2.24679 2.26500 Beta virt. eigenvalues -- 2.31541 2.33204 2.34929 2.38132 2.46825 Beta virt. eigenvalues -- 2.47311 2.57621 2.62619 2.66318 2.80408 Beta virt. eigenvalues -- 2.85235 4.11195 4.18204 4.23291 4.34150 Beta virt. eigenvalues -- 4.44755 4.54041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071676 0.365263 -0.042136 0.003581 -0.000126 0.000001 2 C 0.365263 4.959182 0.381488 -0.033806 0.003011 -0.000120 3 C -0.042136 0.381488 4.993263 0.390459 -0.033666 0.003237 4 C 0.003581 -0.033806 0.390459 5.198476 0.391641 -0.039446 5 C -0.000126 0.003011 -0.033666 0.391641 4.972034 0.367585 6 C 0.000001 -0.000120 0.003237 -0.039446 0.367585 5.066048 7 H -0.000000 0.000001 -0.000130 0.003997 -0.027763 0.369238 8 H 0.000000 -0.000001 -0.000004 0.000236 -0.035645 0.377567 9 H -0.000000 0.000001 0.000065 -0.004633 -0.034830 0.378523 10 H 0.000005 -0.000053 -0.001098 -0.047317 0.361917 -0.041348 11 H -0.000004 0.000098 -0.005239 -0.045321 0.372361 -0.034945 12 H 0.000111 -0.004173 -0.050890 0.368130 -0.052827 -0.003585 13 H -0.002332 -0.043390 0.358528 -0.046433 -0.000893 -0.000067 14 H -0.003091 -0.036566 0.367939 -0.043815 -0.005425 0.000129 15 H -0.037565 0.377014 -0.041287 0.001493 -0.000002 -0.000003 16 H -0.039006 0.378083 -0.040955 -0.003503 0.000065 0.000002 17 H 0.371865 -0.026799 0.004038 -0.000115 0.000001 -0.000000 18 H 0.377496 -0.034646 -0.004403 0.000078 0.000001 0.000000 19 H 0.377229 -0.034875 -0.004494 0.000024 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 0.000005 -0.000004 0.000111 2 C 0.000001 -0.000001 0.000001 -0.000053 0.000098 -0.004173 3 C -0.000130 -0.000004 0.000065 -0.001098 -0.005239 -0.050890 4 C 0.003997 0.000236 -0.004633 -0.047317 -0.045321 0.368130 5 C -0.027763 -0.035645 -0.034830 0.361917 0.372361 -0.052827 6 C 0.369238 0.377567 0.378523 -0.041348 -0.034945 -0.003585 7 H 0.581291 -0.030230 -0.031814 -0.001876 -0.003056 0.000033 8 H -0.030230 0.572405 -0.032577 0.005629 -0.005117 0.000103 9 H -0.031814 -0.032577 0.577945 -0.004779 0.005154 0.004257 10 H -0.001876 0.005629 -0.004779 0.634016 -0.045672 0.000685 11 H -0.003056 -0.005117 0.005154 -0.045672 0.613925 0.005246 12 H 0.000033 0.000103 0.004257 0.000685 0.005246 0.605593 13 H 0.000006 0.000008 -0.000003 0.002645 -0.000626 0.000547 14 H -0.000004 -0.000014 0.000009 -0.000638 0.006767 0.005262 15 H 0.000000 0.000002 0.000000 0.000009 -0.000013 -0.000003 16 H -0.000000 0.000000 -0.000001 -0.000002 0.000008 0.004647 17 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000008 19 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C -0.002332 -0.003091 -0.037565 -0.039006 0.371865 0.377496 2 C -0.043390 -0.036566 0.377014 0.378083 -0.026799 -0.034646 3 C 0.358528 0.367939 -0.041287 -0.040955 0.004038 -0.004403 4 C -0.046433 -0.043815 0.001493 -0.003503 -0.000115 0.000078 5 C -0.000893 -0.005425 -0.000002 0.000065 0.000001 0.000001 6 C -0.000067 0.000129 -0.000003 0.000002 -0.000000 0.000000 7 H 0.000006 -0.000004 0.000000 -0.000000 0.000000 0.000000 8 H 0.000008 -0.000014 0.000002 0.000000 -0.000000 0.000000 9 H -0.000003 0.000009 0.000000 -0.000001 0.000000 -0.000000 10 H 0.002645 -0.000638 0.000009 -0.000002 -0.000000 0.000000 11 H -0.000626 0.006767 -0.000013 0.000008 0.000000 -0.000002 12 H 0.000547 0.005262 -0.000003 0.004647 0.000000 0.000008 13 H 0.638279 -0.045992 0.006339 -0.005654 -0.000037 -0.000415 14 H -0.045992 0.618967 -0.006036 0.005835 -0.000052 0.004701 15 H 0.006339 -0.006036 0.604636 -0.039652 -0.002562 -0.004460 16 H -0.005654 0.005835 -0.039652 0.610731 -0.002837 0.005236 17 H -0.000037 -0.000052 -0.002562 -0.002837 0.576921 -0.031366 18 H -0.000415 0.004701 -0.004460 0.005236 -0.031366 0.579217 19 H 0.005439 -0.000445 0.005204 -0.004497 -0.031182 -0.032931 19 1 C 0.377229 2 C -0.034875 3 C -0.004494 4 C 0.000024 5 C -0.000000 6 C 0.000000 7 H 0.000000 8 H -0.000000 9 H 0.000000 10 H -0.000000 11 H 0.000000 12 H 0.000003 13 H 0.005439 14 H -0.000445 15 H 0.005204 16 H -0.004497 17 H -0.031182 18 H -0.032931 19 H 0.579455 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003404 -0.005626 0.000174 0.000581 -0.000008 -0.000000 2 C -0.005626 0.025536 0.007930 -0.011441 0.000242 0.000007 3 C 0.000174 0.007930 -0.072934 -0.025419 -0.001555 0.000233 4 C 0.000581 -0.011441 -0.025419 1.179914 -0.022804 -0.011566 5 C -0.000008 0.000242 -0.001555 -0.022804 -0.074641 0.008075 6 C -0.000000 0.000007 0.000233 -0.011566 0.008075 0.021539 7 H 0.000000 -0.000000 -0.000009 0.000495 0.000089 -0.003797 8 H 0.000000 -0.000006 -0.000067 0.005394 -0.001091 -0.006143 9 H -0.000000 0.000001 0.000031 -0.000379 0.001131 0.000706 10 H 0.000004 -0.000075 -0.000919 -0.029325 0.002489 -0.007568 11 H -0.000007 0.000147 0.001505 -0.015588 0.006602 0.006703 12 H -0.000069 0.000796 0.002581 -0.008009 0.002946 0.000805 13 H 0.002064 -0.008339 0.003580 -0.029031 -0.001001 -0.000069 14 H -0.001388 0.007070 0.006051 -0.014390 0.001460 0.000132 15 H 0.002243 -0.006231 -0.001223 0.005540 -0.000074 -0.000007 16 H -0.000389 0.000695 0.001060 -0.000385 0.000031 0.000001 17 H 0.000119 0.000281 -0.000049 -0.000010 0.000000 0.000000 18 H 0.000357 -0.000328 -0.000008 0.000005 0.000000 -0.000000 19 H 0.000103 0.000007 -0.000035 -0.000003 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000004 -0.000007 -0.000069 2 C -0.000000 -0.000006 0.000001 -0.000075 0.000147 0.000796 3 C -0.000009 -0.000067 0.000031 -0.000919 0.001505 0.002581 4 C 0.000495 0.005394 -0.000379 -0.029325 -0.015588 -0.008009 5 C 0.000089 -0.001091 0.001131 0.002489 0.006602 0.002946 6 C -0.003797 -0.006143 0.000706 -0.007568 0.006703 0.000805 7 H 0.001557 0.001839 -0.000565 0.002220 -0.001106 -0.000063 8 H 0.001839 0.003656 -0.000943 0.001095 -0.001608 -0.000272 9 H -0.000565 -0.000943 0.000119 -0.001473 0.000308 0.000229 10 H 0.002220 0.001095 -0.001473 0.110216 -0.017115 -0.001192 11 H -0.001106 -0.001608 0.000308 -0.017115 0.038124 0.000307 12 H -0.000063 -0.000272 0.000229 -0.001192 0.000307 -0.045290 13 H 0.000004 0.000015 -0.000013 0.003705 -0.001333 -0.001174 14 H -0.000006 -0.000041 0.000006 -0.001368 0.002915 0.000282 15 H 0.000000 0.000008 -0.000001 0.000017 -0.000048 -0.000271 16 H -0.000000 -0.000001 0.000000 -0.000012 0.000006 0.000197 17 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 13 14 15 16 17 18 1 C 0.002064 -0.001388 0.002243 -0.000389 0.000119 0.000357 2 C -0.008339 0.007070 -0.006231 0.000695 0.000281 -0.000328 3 C 0.003580 0.006051 -0.001223 0.001060 -0.000049 -0.000008 4 C -0.029031 -0.014390 0.005540 -0.000385 -0.000010 0.000005 5 C -0.001001 0.001460 -0.000074 0.000031 0.000000 0.000000 6 C -0.000069 0.000132 -0.000007 0.000001 0.000000 -0.000000 7 H 0.000004 -0.000006 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000015 -0.000041 0.000008 -0.000001 -0.000000 0.000000 9 H -0.000013 0.000006 -0.000001 0.000000 0.000000 -0.000000 10 H 0.003705 -0.001368 0.000017 -0.000012 -0.000000 0.000000 11 H -0.001333 0.002915 -0.000048 0.000006 0.000000 -0.000000 12 H -0.001174 0.000282 -0.000271 0.000197 0.000000 0.000000 13 H 0.107315 -0.016041 0.001056 -0.001247 -0.000039 0.000048 14 H -0.016041 0.035015 -0.001473 0.000251 0.000013 -0.000082 15 H 0.001056 -0.001473 0.002607 -0.000617 -0.000167 0.000078 16 H -0.001247 0.000251 -0.000617 -0.000546 0.000030 -0.000022 17 H -0.000039 0.000013 -0.000167 0.000030 -0.000323 -0.000047 18 H 0.000048 -0.000082 0.000078 -0.000022 -0.000047 0.000015 19 H 0.000231 -0.000042 0.000007 -0.000006 -0.000056 0.000047 19 1 C 0.000103 2 C 0.000007 3 C -0.000035 4 C -0.000003 5 C -0.000000 6 C -0.000000 7 H 0.000000 8 H 0.000000 9 H -0.000000 10 H 0.000000 11 H -0.000000 12 H -0.000001 13 H 0.000231 14 H -0.000042 15 H 0.000007 16 H -0.000006 17 H -0.000056 18 H 0.000047 19 H -0.000289 Mulliken charges and spin densities: 1 2 1 C -0.442968 0.001561 2 C -0.249714 0.010665 3 C -0.274716 -0.079075 4 C -0.093725 1.023578 5 C -0.277441 -0.078109 6 C -0.442817 0.009052 7 H 0.140309 0.000657 8 H 0.147637 0.001837 9 H 0.142685 -0.000843 10 H 0.137877 0.060699 11 H 0.136433 0.019812 12 H 0.116854 -0.048198 13 H 0.134052 0.059731 14 H 0.132468 0.018364 15 H 0.136885 0.001445 16 H 0.131501 -0.000955 17 H 0.142124 -0.000246 18 H 0.141486 0.000062 19 H 0.141070 -0.000037 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.018287 0.001340 2 C 0.018672 0.011155 3 C -0.008196 -0.000980 4 C 0.023129 0.975381 5 C -0.003131 0.002401 6 C -0.012186 0.010703 APT charges: 1 1 C 0.086084 2 C 0.149445 3 C 0.108431 4 C 0.018119 5 C 0.135521 6 C 0.101739 7 H -0.044145 8 H -0.025526 9 H -0.029254 10 H -0.077387 11 H -0.056015 12 H -0.026148 13 H -0.072395 14 H -0.053092 15 H -0.053108 16 H -0.057705 17 H -0.042957 18 H -0.030465 19 H -0.031141 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018479 2 C 0.038632 3 C -0.017056 4 C -0.008029 5 C 0.002118 6 C 0.002815 Electronic spatial extent (au): = 1124.1968 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0177 Y= -0.1402 Z= 0.1167 Tot= 0.1833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8854 YY= -40.5530 ZZ= -40.4414 XY= -0.4550 XZ= 0.0873 YZ= 0.4106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2588 YY= 0.0736 ZZ= 0.1852 XY= -0.4550 XZ= 0.0873 YZ= 0.4106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3436 YYY= 0.3394 ZZZ= -0.3628 XYY= -0.0561 XXY= -0.1703 XXZ= 0.4421 XZZ= -0.4106 YZZ= -0.2304 YYZ= 0.3208 XYZ= 0.5075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1353.7868 YYYY= -136.8130 ZZZZ= -83.5746 XXXY= -13.8562 XXXZ= 0.0174 YYYX= -0.7467 YYYZ= 0.9864 ZZZX= -0.2038 ZZZY= 0.0739 XXYY= -244.5577 XXZZ= -235.9175 YYZZ= -33.6119 XXYZ= 0.5151 YYXZ= 0.5183 ZZXY= 1.7377 N-N= 2.326462675264D+02 E-N=-1.010944666935D+03 KE= 2.339930872211D+02 Exact polarizability: 79.571 -0.207 59.698 -0.103 1.247 54.731 Approx polarizability: 85.706 -0.615 83.589 -0.148 2.239 78.680 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00098 -1.10378 -0.39386 -0.36818 2 C(13) 0.01229 13.81631 4.93000 4.60863 3 C(13) -0.02445 -27.48602 -9.80770 -9.16835 4 C(13) 0.13203 148.42921 52.96323 49.51066 5 C(13) -0.02471 -27.78252 -9.91349 -9.26725 6 C(13) 0.01155 12.98502 4.63338 4.33133 7 H(1) -0.00022 -1.00055 -0.35702 -0.33375 8 H(1) -0.00040 -1.78556 -0.63713 -0.59560 9 H(1) -0.00035 -1.58240 -0.56464 -0.52783 10 H(1) 0.02809 125.57000 44.80650 41.88564 11 H(1) 0.00948 42.38422 15.12374 14.13785 12 H(1) -0.01387 -61.99166 -22.12017 -20.67819 13 H(1) 0.02796 124.98129 44.59643 41.68927 14 H(1) 0.00885 39.57444 14.12114 13.20061 15 H(1) -0.00042 -1.89295 -0.67545 -0.63142 16 H(1) -0.00039 -1.73172 -0.61792 -0.57764 17 H(1) -0.00005 -0.21738 -0.07757 -0.07251 18 H(1) 0.00015 0.66050 0.23568 0.22032 19 H(1) 0.00018 0.80919 0.28874 0.26992 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004533 -0.002726 -0.001807 2 Atom 0.018498 -0.007915 -0.010583 3 Atom 0.012027 -0.005521 -0.006506 4 Atom -0.527352 -0.268056 0.795408 5 Atom 0.009794 -0.003335 -0.006459 6 Atom 0.018908 -0.008467 -0.010441 7 Atom 0.006208 -0.003133 -0.003075 8 Atom 0.007992 -0.004316 -0.003676 9 Atom 0.008062 -0.003716 -0.004346 10 Atom 0.004514 0.001739 -0.006253 11 Atom -0.000657 0.004677 -0.004020 12 Atom -0.067122 0.052994 0.014128 13 Atom 0.006177 -0.000540 -0.005638 14 Atom 0.002202 0.002898 -0.005100 15 Atom 0.007997 -0.003550 -0.004448 16 Atom 0.006867 -0.002859 -0.004008 17 Atom 0.002619 -0.001204 -0.001415 18 Atom 0.002931 -0.001578 -0.001353 19 Atom 0.003750 -0.001923 -0.001828 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000968 -0.001130 -0.001090 2 Atom -0.009541 -0.004304 0.002102 3 Atom 0.012459 -0.000529 -0.003705 4 Atom -0.009313 0.021926 -0.579056 5 Atom -0.013748 -0.001032 -0.002783 6 Atom 0.006425 0.001465 0.000966 7 Atom -0.001003 -0.001380 -0.000165 8 Atom 0.004083 -0.006033 -0.002853 9 Atom 0.004467 0.002952 0.000856 10 Atom -0.011910 0.002402 -0.004597 11 Atom -0.010980 -0.006982 0.007668 12 Atom 0.006537 0.004442 0.034795 13 Atom 0.011093 -0.003753 -0.005142 14 Atom 0.011712 0.007057 0.006147 15 Atom -0.005441 0.005343 -0.003485 16 Atom -0.005609 -0.003634 0.001598 17 Atom -0.000559 0.000314 -0.000215 18 Atom 0.001172 0.001588 0.000368 19 Atom 0.000647 -0.000330 -0.000492 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -0.464 -0.165 -0.155 -0.0258 0.8417 0.5394 1 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.2390 -0.5187 0.8209 Bcc 0.0049 0.658 0.235 0.219 0.9707 0.1501 -0.1878 Baa -0.0118 -1.586 -0.566 -0.529 -0.0919 -0.6371 0.7653 2 C(13) Bbb -0.0105 -1.403 -0.500 -0.468 0.3263 0.7069 0.6276 Bcc 0.0223 2.988 1.066 0.997 0.9408 -0.3073 -0.1429 Baa -0.0134 -1.794 -0.640 -0.598 -0.3942 0.8210 0.4130 3 C(13) Bbb -0.0053 -0.713 -0.254 -0.238 0.2641 -0.3292 0.9066 Bcc 0.0187 2.507 0.895 0.836 0.8802 0.4665 -0.0871 Baa -0.5277 -70.816 -25.269 -23.622 0.9983 -0.0452 -0.0363 4 C(13) Bbb -0.5225 -70.110 -25.017 -23.386 0.0560 0.9144 0.4009 Bcc 1.0502 140.926 50.286 47.008 0.0151 -0.4022 0.9154 Baa -0.0132 -1.778 -0.634 -0.593 0.4839 0.7815 0.3938 5 C(13) Bbb -0.0052 -0.702 -0.250 -0.234 -0.2301 -0.3205 0.9189 Bcc 0.0185 2.480 0.885 0.827 0.8443 -0.5353 0.0248 Baa -0.0109 -1.464 -0.522 -0.488 0.0707 -0.5218 0.8501 6 C(13) Bbb -0.0095 -1.277 -0.456 -0.426 -0.2134 0.8246 0.5239 Bcc 0.0204 2.741 0.978 0.914 0.9744 0.2185 0.0531 Baa -0.0036 -1.900 -0.678 -0.634 0.1706 0.6771 0.7158 7 H(1) Bbb -0.0029 -1.572 -0.561 -0.524 -0.0233 0.7291 -0.6841 Bcc 0.0065 3.471 1.239 1.158 0.9851 -0.1001 -0.1401 Baa -0.0070 -3.747 -1.337 -1.250 0.1536 0.5978 0.7868 8 H(1) Bbb -0.0050 -2.661 -0.950 -0.888 -0.4582 0.7485 -0.4793 Bcc 0.0120 6.408 2.287 2.138 0.8755 0.2869 -0.3889 Baa -0.0053 -2.815 -1.004 -0.939 -0.3696 0.8378 0.4020 9 H(1) Bbb -0.0049 -2.634 -0.940 -0.879 -0.0482 -0.4493 0.8921 Bcc 0.0102 5.449 1.944 1.818 0.9280 0.3103 0.2064 Baa -0.0100 -5.359 -1.912 -1.788 0.4788 0.6938 0.5379 10 H(1) Bbb -0.0061 -3.269 -1.167 -1.091 -0.5032 -0.2851 0.8158 Bcc 0.0162 8.629 3.079 2.878 0.7194 -0.6613 0.2126 Baa -0.0098 -5.221 -1.863 -1.741 0.7847 0.3117 0.5357 11 H(1) Bbb -0.0084 -4.458 -1.591 -1.487 -0.2458 -0.6370 0.7307 Bcc 0.0181 9.679 3.454 3.229 -0.5690 0.7050 0.4232 Baa -0.0676 -36.051 -12.864 -12.025 0.9984 -0.0439 -0.0356 12 H(1) Bbb -0.0063 -3.355 -1.197 -1.119 0.0085 -0.5069 0.8620 Bcc 0.0739 39.406 14.061 13.145 0.0559 0.8609 0.5057 Baa -0.0100 -5.346 -1.908 -1.783 -0.3839 0.7451 0.5454 13 H(1) Bbb -0.0061 -3.254 -1.161 -1.085 0.5235 -0.3110 0.7932 Bcc 0.0161 8.600 3.069 2.869 0.7606 0.5901 -0.2706 Baa -0.0098 -5.206 -1.858 -1.737 0.7163 -0.3781 -0.5865 14 H(1) Bbb -0.0083 -4.415 -1.575 -1.473 0.2443 -0.6514 0.7183 Bcc 0.0180 9.621 3.433 3.209 0.6536 0.6578 0.3742 Baa -0.0075 -4.021 -1.435 -1.341 -0.0571 0.6117 0.7890 15 H(1) Bbb -0.0049 -2.637 -0.941 -0.880 0.5035 0.7001 -0.5063 Bcc 0.0125 6.658 2.376 2.221 0.8621 -0.3683 0.3480 Baa -0.0054 -2.896 -1.033 -0.966 0.4469 0.8817 0.1513 16 H(1) Bbb -0.0051 -2.713 -0.968 -0.905 0.1720 -0.2507 0.9527 Bcc 0.0105 5.609 2.001 1.871 0.8779 -0.3997 -0.2637 Baa -0.0015 -0.827 -0.295 -0.276 0.0092 0.5403 0.8415 17 H(1) Bbb -0.0012 -0.628 -0.224 -0.210 0.1662 0.8290 -0.5340 Bcc 0.0027 1.455 0.519 0.485 0.9860 -0.1448 0.0822 Baa -0.0019 -1.008 -0.360 -0.336 -0.3787 0.5211 0.7649 18 H(1) Bbb -0.0019 -0.987 -0.352 -0.329 -0.0133 0.8233 -0.5675 Bcc 0.0037 1.995 0.712 0.665 0.9254 0.2251 0.3048 Baa -0.0024 -1.271 -0.453 -0.424 -0.0452 0.7599 0.6485 19 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 0.1272 -0.6395 0.7582 Bcc 0.0038 2.054 0.733 0.685 0.9908 0.1168 -0.0677 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3226 -0.0009 -0.0008 -0.0006 1.9251 7.9387 Low frequencies --- 44.1718 48.7530 108.5382 Diagonal vibrational polarizability: 0.9330515 1.7657826 2.9270277 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 -- 44.1715 48.7069 108.5377 Red. masses -- 2.2414 1.7933 2.3791 Frc consts -- 0.0026 0.0025 0.0165 IR Inten -- 0.0030 0.0437 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.14 0.01 0.03 -0.04 0.03 -0.11 -0.14 2 6 -0.02 -0.01 -0.07 0.04 -0.00 -0.09 -0.05 0.02 0.12 3 6 -0.00 0.03 -0.03 -0.01 -0.03 0.15 0.00 0.09 0.17 4 6 -0.00 0.05 -0.16 0.00 -0.06 0.13 0.01 0.12 -0.04 5 6 -0.02 0.01 -0.11 -0.01 -0.00 -0.11 -0.05 0.02 -0.07 6 6 0.06 -0.04 0.19 -0.03 0.05 -0.01 0.05 -0.11 -0.02 7 1 0.04 -0.07 0.19 -0.04 0.09 -0.22 -0.02 -0.21 -0.08 8 1 0.21 0.12 0.29 -0.11 0.24 0.14 0.12 -0.03 0.03 9 1 0.00 -0.20 0.32 0.03 -0.14 0.12 0.15 -0.20 0.03 10 1 -0.18 -0.13 -0.19 0.06 -0.18 -0.27 -0.13 -0.05 -0.11 11 1 0.06 0.15 -0.23 -0.06 0.18 -0.24 -0.11 0.08 -0.11 12 1 0.01 0.11 -0.27 0.04 -0.14 0.27 0.08 0.19 -0.18 13 1 0.06 0.11 0.05 -0.10 0.12 0.24 0.09 0.19 0.26 14 1 -0.04 -0.07 0.04 0.02 -0.17 0.25 -0.04 -0.02 0.25 15 1 -0.11 -0.13 -0.17 0.11 -0.17 -0.19 0.01 0.11 0.19 16 1 0.04 0.11 -0.16 0.02 0.15 -0.21 -0.23 -0.06 0.18 17 1 -0.04 -0.06 0.10 0.05 0.05 -0.22 -0.04 -0.18 -0.13 18 1 -0.09 -0.17 0.24 0.03 -0.13 0.08 0.21 0.02 -0.25 19 1 0.06 0.09 0.25 -0.06 0.21 0.06 -0.02 -0.26 -0.26 4 5 6 A A A Frequencies -- 159.1242 241.1998 246.3824 Red. masses -- 2.1234 1.0822 1.1020 Frc consts -- 0.0317 0.0371 0.0394 IR Inten -- 0.1882 0.0804 0.1101 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.05 0.00 -0.01 -0.01 0.01 -0.01 0.01 2 6 -0.05 0.05 -0.08 -0.01 0.01 0.05 0.00 0.01 -0.06 3 6 0.02 0.12 -0.11 -0.00 0.01 -0.00 -0.00 0.01 0.03 4 6 0.01 0.08 0.16 0.00 -0.00 0.01 0.00 -0.00 0.04 5 6 -0.04 0.02 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.04 6 6 0.03 -0.10 -0.04 0.01 -0.00 0.01 0.00 -0.00 0.01 7 1 -0.05 -0.20 -0.19 0.07 -0.01 0.44 0.05 -0.01 0.36 8 1 0.01 -0.02 0.02 0.23 -0.26 -0.21 0.18 -0.22 -0.18 9 1 0.21 -0.18 -0.01 -0.26 0.26 -0.14 -0.22 0.22 -0.12 10 1 -0.03 -0.03 -0.02 -0.02 -0.05 -0.09 -0.01 -0.05 -0.08 11 1 -0.17 0.07 0.01 -0.01 0.05 -0.09 -0.02 0.05 -0.08 12 1 0.03 -0.11 0.52 0.02 -0.08 0.15 0.02 -0.09 0.20 13 1 -0.06 -0.02 -0.23 0.01 -0.05 -0.04 -0.04 0.09 0.08 14 1 0.14 0.25 -0.21 -0.01 0.06 -0.05 0.01 -0.06 0.09 15 1 -0.16 0.02 -0.12 0.00 0.05 0.08 -0.01 -0.05 -0.10 16 1 -0.06 0.09 -0.11 -0.03 -0.03 0.08 0.01 0.07 -0.10 17 1 -0.07 -0.23 -0.00 0.03 -0.03 -0.39 -0.05 -0.02 0.44 18 1 0.07 -0.24 0.14 0.17 -0.26 0.17 -0.16 0.28 -0.19 19 1 0.14 -0.04 0.14 -0.18 0.26 0.13 0.24 -0.31 -0.14 7 8 9 A A A Frequencies -- 294.9504 372.5634 423.7498 Red. masses -- 2.5698 3.3215 1.3212 Frc consts -- 0.1317 0.2716 0.1398 IR Inten -- 0.2774 0.1576 15.2713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.08 -0.02 -0.17 -0.04 -0.02 0.01 0.01 -0.00 2 6 -0.04 -0.15 -0.01 -0.19 0.09 -0.00 0.01 -0.01 0.02 3 6 0.02 -0.10 0.01 -0.08 0.11 0.02 0.01 -0.01 0.01 4 6 -0.03 0.08 0.05 0.11 -0.14 -0.02 -0.00 0.04 -0.16 5 6 0.03 0.15 0.00 0.21 -0.11 0.00 -0.01 -0.01 0.01 6 6 0.18 -0.05 -0.03 0.14 0.06 -0.01 -0.02 0.00 0.01 7 1 0.04 -0.27 -0.01 0.21 0.18 -0.06 -0.02 0.02 -0.06 8 1 0.34 -0.07 -0.07 0.04 0.09 0.02 -0.07 0.05 0.06 9 1 0.35 -0.05 -0.06 0.09 0.04 0.02 -0.00 -0.05 0.04 10 1 0.00 0.13 -0.01 0.30 -0.02 0.04 -0.09 0.15 0.16 11 1 -0.02 0.15 0.01 0.32 -0.16 0.03 0.06 -0.14 0.11 12 1 -0.14 -0.02 0.24 0.22 -0.19 0.08 0.01 -0.43 0.76 13 1 0.08 -0.13 0.00 -0.13 0.20 0.07 0.12 0.14 0.14 14 1 0.12 -0.08 -0.00 -0.21 0.03 0.08 -0.07 -0.12 0.11 15 1 -0.00 -0.15 0.00 -0.26 0.10 -0.01 0.02 0.00 0.03 16 1 -0.00 -0.14 -0.02 -0.28 0.10 -0.01 0.02 -0.02 0.03 17 1 0.01 0.28 0.01 -0.23 -0.10 -0.03 0.02 0.01 -0.02 18 1 -0.34 0.13 -0.04 -0.11 -0.04 -0.02 0.03 0.00 -0.00 19 1 -0.32 0.11 -0.03 -0.15 -0.05 -0.02 -0.01 0.01 -0.01 10 11 12 A A A Frequencies -- 465.6100 741.3602 779.4810 Red. masses -- 2.6235 1.1048 1.1730 Frc consts -- 0.3351 0.3578 0.4199 IR Inten -- 0.2342 1.6242 2.5888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 2 6 -0.02 -0.12 -0.01 0.01 -0.00 -0.06 0.01 -0.01 -0.03 3 6 0.18 0.10 0.00 0.01 0.00 -0.06 0.01 0.01 0.01 4 6 0.16 0.12 0.02 0.00 -0.01 0.02 0.01 -0.02 0.05 5 6 -0.01 -0.12 -0.00 0.00 0.00 0.03 -0.03 0.01 -0.09 6 6 -0.14 -0.01 0.02 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 7 1 0.01 0.21 0.02 -0.01 -0.01 -0.04 -0.01 -0.04 0.17 8 1 -0.29 -0.02 0.03 -0.07 -0.07 -0.03 0.32 0.25 0.11 9 1 -0.31 0.02 0.02 0.06 0.06 -0.05 -0.24 -0.26 0.20 10 1 -0.04 -0.18 -0.05 -0.01 -0.13 -0.08 0.16 0.44 0.22 11 1 -0.10 -0.04 -0.06 -0.01 0.14 -0.07 -0.08 -0.41 0.24 12 1 0.31 0.12 -0.00 -0.06 0.02 -0.02 0.08 0.03 -0.06 13 1 0.30 0.02 -0.03 -0.08 0.35 0.18 -0.07 0.03 0.00 14 1 0.32 0.11 -0.01 0.05 -0.33 0.21 0.09 -0.01 0.02 15 1 -0.08 -0.11 -0.01 -0.02 0.43 0.25 0.03 0.14 0.08 16 1 -0.07 -0.09 -0.03 -0.04 -0.42 0.27 -0.05 -0.14 0.08 17 1 0.05 0.21 0.00 -0.00 0.01 0.07 0.01 0.02 0.05 18 1 -0.29 0.06 -0.04 -0.18 -0.12 0.09 -0.12 -0.06 0.04 19 1 -0.28 0.05 -0.02 0.15 0.13 0.12 0.07 0.06 0.05 13 14 15 A A A Frequencies -- 867.4191 901.2422 917.5975 Red. masses -- 1.2964 2.1337 1.6241 Frc consts -- 0.5747 1.0211 0.8057 IR Inten -- 1.0771 1.9769 0.5433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.16 -0.03 0.01 -0.02 0.03 0.02 2 6 -0.00 0.01 -0.04 -0.00 -0.15 0.00 -0.01 0.02 -0.00 3 6 -0.04 -0.03 0.11 -0.12 0.14 -0.01 -0.03 -0.08 -0.04 4 6 -0.01 0.06 -0.04 -0.07 0.02 0.01 -0.04 0.13 0.04 5 6 0.01 -0.04 -0.00 -0.01 -0.07 0.00 0.00 -0.10 -0.00 6 6 0.04 0.00 0.00 0.08 0.03 -0.01 0.12 -0.01 -0.04 7 1 0.11 0.13 -0.05 0.18 0.18 -0.03 0.42 0.45 -0.00 8 1 -0.11 -0.03 0.00 -0.01 0.04 0.01 -0.11 0.13 0.09 9 1 -0.01 0.06 -0.03 -0.02 0.04 -0.01 -0.31 -0.04 0.06 10 1 -0.11 -0.06 0.01 -0.03 -0.07 0.00 -0.09 -0.07 0.03 11 1 0.03 -0.01 -0.02 -0.03 -0.06 -0.00 -0.28 -0.11 0.05 12 1 0.05 0.00 0.06 -0.01 0.02 0.01 -0.15 0.14 0.04 13 1 -0.03 -0.37 -0.15 -0.17 0.14 -0.02 -0.04 0.04 0.05 14 1 0.03 0.30 -0.16 -0.18 0.12 -0.00 0.08 -0.19 0.05 15 1 0.34 0.10 0.10 -0.17 -0.12 -0.01 -0.04 0.01 -0.01 16 1 -0.29 -0.10 0.05 -0.16 -0.13 -0.01 0.23 -0.02 0.02 17 1 -0.08 -0.05 0.19 0.58 0.44 0.04 -0.19 -0.17 -0.09 18 1 -0.30 -0.20 0.12 -0.19 0.10 -0.06 0.27 0.05 -0.01 19 1 0.38 0.19 0.16 -0.20 0.10 0.02 0.02 -0.10 -0.06 16 17 18 A A A Frequencies -- 1026.0373 1048.3718 1060.4146 Red. masses -- 3.4357 1.2137 2.4238 Frc consts -- 2.1310 0.7860 1.6058 IR Inten -- 0.1800 1.7057 0.0706 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.09 0.01 -0.01 -0.02 -0.04 -0.11 -0.13 -0.00 2 6 -0.18 -0.06 -0.02 0.02 0.01 0.05 0.22 0.05 0.01 3 6 -0.11 -0.10 -0.01 0.02 0.02 -0.04 -0.08 0.04 -0.00 4 6 0.08 0.13 0.01 -0.01 -0.01 -0.02 -0.00 0.04 0.01 5 6 0.24 0.10 -0.01 0.01 -0.01 0.09 0.12 0.09 -0.03 6 6 -0.16 -0.15 -0.00 -0.01 0.01 -0.06 -0.05 -0.12 0.01 7 1 -0.11 -0.09 0.09 0.01 -0.02 0.15 0.12 0.15 -0.03 8 1 -0.15 -0.07 0.06 0.23 0.18 0.04 -0.30 -0.10 0.06 9 1 -0.33 -0.23 0.09 -0.17 -0.18 0.11 -0.27 -0.07 0.01 10 1 0.43 0.07 -0.08 0.36 -0.19 -0.14 0.01 0.12 0.01 11 1 0.19 0.17 -0.05 -0.33 0.17 -0.01 0.13 0.06 -0.01 12 1 -0.04 0.12 0.07 -0.28 -0.01 0.02 -0.15 0.05 0.03 13 1 -0.09 -0.09 -0.01 0.35 0.07 0.07 -0.34 0.09 -0.03 14 1 -0.07 -0.10 -0.01 -0.31 -0.03 -0.00 -0.27 0.10 -0.04 15 1 -0.24 -0.05 -0.02 0.18 -0.12 -0.02 0.26 0.05 0.02 16 1 -0.20 -0.07 -0.01 -0.15 0.15 -0.06 0.29 0.02 0.03 17 1 0.10 0.04 -0.00 0.00 0.01 0.08 0.05 0.06 -0.01 18 1 0.24 0.09 0.01 -0.19 -0.09 0.03 -0.30 -0.06 -0.04 19 1 0.21 0.07 0.01 0.09 0.08 0.06 -0.34 -0.08 -0.02 19 20 21 A A A Frequencies -- 1081.3568 1112.9213 1147.4210 Red. masses -- 1.6988 1.5871 1.9910 Frc consts -- 1.1704 1.1582 1.5444 IR Inten -- 3.0232 0.2039 0.4916 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.01 0.07 -0.05 0.01 -0.01 -0.01 2 6 -0.07 0.10 0.02 -0.01 -0.10 0.07 -0.00 -0.00 0.02 3 6 0.13 -0.05 -0.00 -0.03 0.08 -0.09 -0.10 -0.09 -0.05 4 6 -0.00 -0.09 0.02 -0.02 -0.02 0.08 0.23 0.00 0.01 5 6 -0.01 0.09 -0.03 0.01 0.02 -0.08 -0.09 0.07 0.03 6 6 0.04 -0.07 0.02 0.01 -0.03 0.05 0.02 0.02 -0.00 7 1 0.23 0.26 -0.09 0.04 0.06 -0.11 0.03 0.03 0.00 8 1 -0.31 -0.07 0.06 -0.23 -0.14 -0.01 -0.00 0.04 0.01 9 1 -0.19 0.05 -0.03 0.05 0.11 -0.07 -0.00 0.03 -0.00 10 1 -0.31 0.14 0.08 -0.15 0.19 0.09 -0.30 0.01 0.04 11 1 -0.08 -0.01 0.06 0.23 -0.14 0.02 -0.42 0.06 0.08 12 1 -0.30 -0.04 -0.04 -0.01 0.04 -0.05 0.57 -0.00 -0.02 13 1 0.15 -0.03 0.03 0.40 0.20 0.11 -0.18 0.04 0.01 14 1 -0.05 -0.08 0.02 -0.27 -0.08 0.05 -0.49 -0.11 -0.03 15 1 -0.24 0.06 -0.05 0.29 -0.28 -0.01 0.03 -0.07 -0.02 16 1 -0.38 0.19 -0.06 0.03 0.05 -0.06 -0.02 0.04 -0.01 17 1 0.23 0.18 0.06 -0.23 -0.16 0.07 0.04 0.03 0.03 18 1 -0.20 0.01 -0.03 0.06 -0.12 0.09 -0.08 -0.03 0.00 19 1 -0.08 0.09 0.04 0.35 0.07 0.04 0.02 0.04 0.02 22 23 24 A A A Frequencies -- 1180.1618 1262.1088 1278.4307 Red. masses -- 2.3556 1.3722 1.2826 Frc consts -- 1.9330 1.2879 1.2350 IR Inten -- 0.2198 0.0519 12.8078 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.03 0.01 -0.00 -0.10 0.01 -0.05 0.02 2 6 0.00 0.13 0.05 -0.01 0.00 0.13 -0.03 0.06 -0.03 3 6 -0.02 -0.14 -0.07 0.01 0.00 -0.04 -0.07 -0.01 -0.02 4 6 -0.01 0.16 0.08 -0.03 -0.01 -0.02 -0.06 -0.02 0.01 5 6 0.02 -0.15 -0.08 0.00 0.01 0.04 -0.04 0.04 0.04 6 6 -0.03 0.08 0.05 -0.00 -0.01 -0.04 0.02 -0.04 -0.03 7 1 -0.22 -0.21 -0.05 0.04 0.03 0.07 0.12 0.10 0.04 8 1 0.13 -0.10 -0.11 0.07 0.09 0.03 -0.03 0.07 0.06 9 1 0.34 0.11 -0.05 -0.09 -0.09 0.04 -0.13 -0.05 0.01 10 1 0.08 0.06 0.06 -0.12 -0.07 -0.00 0.11 -0.02 -0.04 11 1 0.28 -0.25 -0.03 0.18 0.09 -0.05 0.28 0.10 -0.05 12 1 -0.02 0.19 0.03 0.18 -0.03 -0.00 0.55 -0.04 -0.03 13 1 0.16 0.03 0.09 -0.43 0.12 -0.04 0.55 -0.08 0.07 14 1 -0.15 -0.24 0.02 0.44 -0.13 0.07 0.26 -0.08 0.03 15 1 -0.02 -0.00 -0.05 -0.20 -0.24 -0.08 0.21 0.06 0.02 16 1 -0.10 0.24 -0.04 0.23 0.23 -0.05 0.14 -0.02 0.03 17 1 0.22 0.16 0.08 -0.02 0.01 0.19 0.13 0.09 -0.02 18 1 -0.33 -0.04 -0.04 -0.23 -0.18 0.06 -0.05 0.06 -0.05 19 1 -0.14 0.10 0.06 0.21 0.19 0.09 -0.12 0.00 0.01 25 26 27 A A A Frequencies -- 1288.5661 1334.3266 1354.3813 Red. masses -- 1.1916 1.0937 1.3580 Frc consts -- 1.1657 1.1473 1.4677 IR Inten -- 1.8737 0.2367 0.3283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.00 0.00 0.06 -0.01 0.04 -0.00 2 6 -0.01 0.01 0.03 -0.01 -0.00 0.02 0.10 -0.03 0.00 3 6 -0.02 0.00 0.00 0.01 -0.00 -0.06 0.06 -0.04 -0.00 4 6 -0.01 -0.01 -0.04 -0.01 0.00 -0.01 -0.05 0.03 0.01 5 6 -0.04 0.02 -0.04 -0.01 0.00 0.00 -0.09 0.00 0.02 6 6 0.03 -0.02 0.09 0.00 -0.00 0.00 0.02 -0.04 -0.01 7 1 0.03 0.04 -0.15 0.01 0.01 -0.01 0.13 0.12 -0.00 8 1 -0.24 -0.20 -0.01 -0.01 -0.01 0.01 -0.02 0.06 0.06 9 1 0.11 0.21 -0.09 0.00 0.01 -0.01 -0.04 0.03 -0.04 10 1 0.67 0.12 -0.11 0.09 0.00 -0.02 0.37 0.02 -0.06 11 1 -0.45 -0.09 0.09 -0.01 0.01 -0.00 0.42 0.05 -0.08 12 1 0.09 -0.03 -0.00 0.07 -0.01 -0.01 0.29 0.01 0.00 13 1 -0.03 -0.01 -0.01 -0.33 0.15 -0.02 -0.13 0.04 0.01 14 1 0.19 -0.02 0.02 0.27 -0.14 0.05 -0.34 0.04 -0.05 15 1 -0.07 -0.04 -0.02 0.59 -0.12 0.05 -0.42 0.06 -0.03 16 1 0.15 0.04 0.00 -0.57 0.11 -0.06 -0.38 0.03 -0.04 17 1 0.02 0.02 0.05 0.00 -0.00 -0.06 -0.15 -0.11 -0.02 18 1 -0.07 -0.04 0.01 0.13 0.09 -0.02 0.02 -0.05 0.06 19 1 0.04 0.05 0.03 -0.12 -0.09 -0.03 0.03 -0.06 -0.06 28 29 30 A A A Frequencies -- 1406.9422 1436.5931 1439.5448 Red. masses -- 1.4869 1.3902 1.2978 Frc consts -- 1.7342 1.6905 1.5845 IR Inten -- 2.2303 0.4321 2.1684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.00 0.03 0.01 0.00 -0.12 -0.05 -0.01 2 6 0.14 -0.01 0.02 -0.02 -0.00 -0.00 0.05 0.00 0.01 3 6 -0.10 0.00 -0.02 0.05 -0.00 -0.00 -0.05 0.00 -0.00 4 6 -0.04 -0.02 0.00 -0.08 -0.00 0.00 0.05 -0.00 -0.00 5 6 0.10 0.01 -0.01 0.08 0.01 -0.01 -0.02 0.00 -0.00 6 6 -0.01 0.03 0.01 -0.11 -0.06 0.02 -0.04 -0.03 0.01 7 1 -0.10 -0.11 0.01 0.22 0.43 -0.03 0.12 0.21 -0.02 8 1 -0.04 -0.07 -0.06 0.46 0.13 0.07 0.21 0.09 0.06 9 1 -0.00 -0.06 0.06 0.44 0.15 -0.21 0.18 0.09 -0.12 10 1 -0.25 -0.04 0.03 -0.12 -0.01 0.01 0.02 0.01 0.00 11 1 -0.37 -0.03 0.07 -0.25 0.00 0.05 0.06 0.00 -0.01 12 1 0.18 -0.02 -0.02 0.27 -0.02 -0.01 -0.15 0.00 0.01 13 1 0.30 -0.04 0.04 -0.04 0.03 0.00 0.07 -0.05 -0.01 14 1 0.35 -0.08 0.04 -0.15 0.02 -0.02 0.13 -0.04 0.03 15 1 -0.41 0.06 -0.04 0.05 -0.01 0.00 -0.11 0.03 -0.00 16 1 -0.47 0.08 -0.05 0.05 -0.02 0.01 -0.12 0.04 -0.02 17 1 -0.13 -0.09 -0.01 -0.07 -0.10 -0.01 0.30 0.39 0.02 18 1 -0.02 -0.07 0.07 -0.12 -0.01 0.02 0.47 0.07 -0.11 19 1 -0.02 -0.08 -0.07 -0.11 -0.02 -0.05 0.45 0.08 0.19 31 32 33 A A A Frequencies -- 1444.6444 1496.1472 1507.1182 Red. masses -- 1.5482 1.0735 1.0707 Frc consts -- 1.9037 1.4157 1.4329 IR Inten -- 0.0652 0.0019 1.2169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.02 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 3 6 0.11 -0.01 -0.00 -0.01 -0.06 0.00 -0.01 -0.05 0.00 4 6 -0.14 0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.00 5 6 0.09 -0.00 -0.00 0.00 0.05 -0.00 -0.00 -0.06 0.00 6 6 0.03 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 7 1 -0.14 -0.22 0.04 -0.02 -0.03 -0.00 0.03 0.05 -0.00 8 1 -0.21 -0.14 -0.09 -0.00 0.06 0.04 0.01 -0.08 -0.07 9 1 -0.14 -0.13 0.14 -0.02 0.06 -0.04 0.03 -0.08 0.06 10 1 -0.08 -0.04 -0.00 -0.04 -0.33 -0.27 0.03 0.40 0.33 11 1 -0.25 -0.00 0.04 0.07 -0.35 0.27 -0.10 0.42 -0.33 12 1 0.50 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 -0.03 13 1 -0.14 0.05 -0.00 0.02 0.41 0.32 0.03 0.32 0.26 14 1 -0.34 0.03 -0.04 0.11 0.41 -0.34 0.11 0.32 -0.27 15 1 0.05 0.01 0.01 -0.00 -0.10 -0.07 -0.01 -0.10 -0.08 16 1 0.06 -0.01 -0.00 -0.01 -0.09 0.07 -0.02 -0.09 0.08 17 1 0.19 0.23 -0.01 0.02 0.02 0.01 0.01 0.02 0.01 18 1 0.28 0.08 -0.10 0.02 -0.01 0.01 0.02 -0.01 0.01 19 1 0.27 0.07 0.14 0.01 -0.01 -0.00 0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 1521.9025 1527.8865 1529.1624 Red. masses -- 1.0578 1.0411 1.0413 Frc consts -- 1.4436 1.4319 1.4346 IR Inten -- 0.6059 5.5021 5.7390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 2 6 -0.03 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 3 6 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.01 0.00 -0.05 -0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.11 0.00 0.70 0.00 0.00 -0.01 8 1 -0.00 -0.01 -0.01 -0.46 0.12 0.12 0.01 -0.01 -0.01 9 1 0.01 -0.01 0.01 0.48 -0.13 -0.02 -0.01 -0.00 0.00 10 1 0.00 0.01 0.01 0.03 0.02 -0.01 -0.00 -0.00 -0.00 11 1 -0.00 0.01 -0.01 -0.03 -0.03 0.01 0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.01 0.00 -0.00 13 1 0.00 0.09 0.07 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 14 1 0.02 0.08 -0.08 0.01 0.00 -0.00 -0.03 0.00 -0.00 15 1 0.07 0.42 0.33 0.00 -0.00 -0.00 0.03 0.06 0.03 16 1 0.13 0.40 -0.33 -0.00 -0.00 0.00 -0.02 0.00 -0.03 17 1 0.15 0.18 -0.02 -0.00 -0.00 0.01 -0.06 0.02 0.71 18 1 -0.01 -0.31 0.25 0.01 -0.00 -0.00 0.44 -0.19 0.09 19 1 0.06 -0.34 -0.23 -0.01 0.01 0.00 -0.45 0.21 0.01 37 38 39 A A A Frequencies -- 1535.2701 1538.5871 2915.8773 Red. masses -- 1.0558 1.0769 1.0726 Frc consts -- 1.4663 1.5021 5.3732 IR Inten -- 2.9171 2.8229 26.1404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 -0.04 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.01 -0.06 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.05 -0.06 4 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.03 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 6 6 0.03 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 -0.18 -0.33 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.08 0.50 0.40 0.00 0.01 0.01 0.00 -0.00 0.01 9 1 -0.18 0.50 -0.35 -0.00 0.01 -0.01 -0.00 0.00 0.00 10 1 -0.04 0.08 0.09 -0.00 0.01 0.01 -0.04 0.13 -0.18 11 1 -0.08 0.09 -0.07 -0.01 0.01 -0.01 0.00 0.01 0.03 12 1 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.01 0.10 0.08 -0.17 -0.55 0.77 14 1 -0.01 0.01 -0.01 0.03 0.09 -0.08 0.00 -0.04 -0.09 15 1 0.00 -0.00 -0.00 -0.02 0.32 0.26 0.01 0.03 -0.04 16 1 -0.00 -0.00 0.00 0.02 0.31 -0.27 -0.00 -0.01 -0.02 17 1 0.01 0.01 0.01 -0.18 -0.24 -0.04 0.00 -0.00 0.00 18 1 0.01 -0.02 0.01 -0.03 0.41 -0.32 -0.00 0.00 0.00 19 1 -0.00 -0.01 -0.01 -0.04 0.41 0.29 -0.00 0.01 -0.01 40 41 42 A A A Frequencies -- 2927.4446 3006.0510 3016.6272 Red. masses -- 1.0738 1.0832 1.0830 Frc consts -- 5.4220 5.7668 5.8066 IR Inten -- 61.3717 7.8165 36.7381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 -0.04 -0.06 -0.00 -0.01 -0.02 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.05 -0.06 0.00 0.01 0.02 -0.01 -0.04 -0.07 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 7 1 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.03 -0.02 -0.00 8 1 -0.00 0.02 -0.03 0.00 -0.01 0.01 -0.01 0.03 -0.03 9 1 -0.00 -0.01 -0.02 0.00 0.02 0.02 -0.01 -0.05 -0.07 10 1 0.17 -0.58 0.75 -0.00 0.02 -0.02 0.01 -0.05 0.03 11 1 -0.01 -0.03 -0.08 -0.03 -0.16 -0.22 0.10 0.56 0.76 12 1 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.03 -0.02 13 1 -0.04 -0.13 0.18 -0.01 -0.05 0.04 -0.00 -0.01 0.00 14 1 0.00 0.00 -0.01 0.00 0.57 0.74 0.00 0.16 0.21 15 1 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.11 -0.15 -0.00 -0.05 -0.06 17 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 18 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 19 1 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 3031.8101 3040.6134 3046.0298 Red. masses -- 1.0610 1.0359 1.0353 Frc consts -- 5.7461 5.6425 5.6598 IR Inten -- 32.2334 38.2374 31.3284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.04 0.03 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 0.00 7 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.44 -0.30 -0.07 8 1 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.07 0.32 -0.45 9 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.08 0.36 0.51 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 11 1 0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.01 12 1 0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.02 -0.01 13 1 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 14 1 0.00 0.08 0.11 0.00 -0.03 -0.04 0.00 -0.00 -0.00 15 1 0.09 0.33 -0.49 -0.01 -0.03 0.04 0.00 0.00 -0.00 16 1 0.00 0.46 0.62 0.00 -0.04 -0.05 0.00 0.01 0.01 17 1 0.02 -0.03 0.00 -0.36 0.35 -0.04 -0.01 0.01 -0.00 18 1 -0.00 -0.06 -0.09 -0.02 -0.35 -0.48 -0.00 -0.01 -0.02 19 1 -0.01 -0.04 0.06 -0.10 -0.33 0.50 -0.00 -0.01 0.01 46 47 48 A A A Frequencies -- 3064.8511 3105.2243 3110.3165 Red. masses -- 1.1026 1.1029 1.1020 Frc consts -- 6.1022 6.2660 6.2813 IR Inten -- 19.9613 58.2687 43.8547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.01 -0.00 -0.09 0.00 -0.01 -0.00 2 6 0.01 0.01 -0.09 0.00 0.00 -0.03 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 -0.08 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.37 0.24 0.04 8 1 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.06 -0.28 0.35 9 1 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.10 0.44 0.60 10 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 11 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.06 0.08 12 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 13 1 -0.01 -0.03 0.04 -0.00 -0.02 0.02 -0.00 0.00 -0.00 14 1 -0.00 0.08 0.10 -0.00 0.03 0.03 0.00 0.00 0.00 15 1 -0.12 -0.43 0.61 -0.04 -0.14 0.19 0.00 -0.00 0.00 16 1 0.01 0.34 0.42 0.00 0.13 0.16 0.00 0.01 0.01 17 1 -0.02 0.02 0.01 -0.01 0.01 -0.02 -0.05 0.05 -0.01 18 1 -0.01 -0.14 -0.18 0.03 0.41 0.53 0.00 0.02 0.03 19 1 0.04 0.13 -0.19 -0.12 -0.37 0.53 0.00 0.01 -0.02 49 50 51 A A A Frequencies -- 3111.0132 3117.3214 3147.1079 Red. masses -- 1.1017 1.1030 1.0863 Frc consts -- 6.2822 6.3152 6.3390 IR Inten -- 39.8102 36.3054 31.7673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.04 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.01 -0.05 0.06 -0.04 0.00 -0.00 -0.00 7 1 -0.03 0.02 0.00 0.59 -0.39 -0.10 -0.02 0.02 0.00 8 1 0.01 -0.02 0.03 0.07 -0.40 0.56 0.00 0.01 -0.01 9 1 0.01 0.04 0.05 -0.01 0.02 -0.01 0.01 0.03 0.04 10 1 0.00 -0.00 0.00 0.01 -0.03 0.03 -0.00 0.00 -0.00 11 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 12 1 -0.00 0.01 0.01 0.00 0.03 0.01 0.05 0.88 0.46 13 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 15 1 -0.01 -0.05 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.01 16 1 -0.00 -0.04 -0.05 -0.00 0.00 0.00 -0.00 0.02 0.02 17 1 0.62 -0.58 0.07 -0.00 0.00 -0.00 -0.01 0.01 -0.00 18 1 -0.02 -0.19 -0.28 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.08 -0.19 0.30 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 85.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 125.576418 1577.245976 1632.373304 X 0.999995 0.003096 -0.000221 Y -0.003089 0.999667 0.025635 Z 0.000300 -0.025634 0.999671 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.68973 0.05491 0.05306 Rotational constants (GHZ): 14.37166 1.14424 1.10559 Zero-point vibrational energy 459429.9 (Joules/Mol) 109.80638 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.55 70.08 156.16 228.94 347.03 (Kelvin) 354.49 424.37 536.04 609.68 669.91 1066.65 1121.50 1248.02 1296.69 1320.22 1476.24 1508.37 1525.70 1555.83 1601.25 1650.88 1697.99 1815.89 1839.38 1853.96 1919.80 1948.65 2024.28 2066.94 2071.18 2078.52 2152.62 2168.41 2189.68 2198.29 2200.12 2208.91 2213.68 4195.30 4211.94 4325.04 4340.25 4362.10 4374.76 4382.56 4409.64 4467.73 4475.05 4476.05 4485.13 4527.99 Zero-point correction= 0.174988 (Hartree/Particle) Thermal correction to Energy= 0.183785 Thermal correction to Enthalpy= 0.184729 Thermal correction to Gibbs Free Energy= 0.140536 Sum of electronic and zero-point Energies= -236.243998 Sum of electronic and thermal Energies= -236.235201 Sum of electronic and thermal Enthalpies= -236.234257 Sum of electronic and thermal Free Energies= -236.278450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.327 29.836 93.012 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.237 Rotational 0.889 2.981 27.272 Vibrational 113.550 23.875 25.126 Vibration 1 0.595 1.980 5.063 Vibration 2 0.595 1.978 4.869 Vibration 3 0.606 1.942 3.295 Vibration 4 0.621 1.892 2.560 Vibration 5 0.658 1.777 1.794 Vibration 6 0.661 1.769 1.756 Vibration 7 0.689 1.683 1.445 Vibration 8 0.744 1.528 1.069 Vibration 9 0.786 1.419 0.879 Vibration 10 0.823 1.326 0.750 Q Log10(Q) Ln(Q) Total Bot 0.227907D-64 -64.642243 -148.844265 Total V=0 0.702097D+16 15.846397 36.487678 Vib (Bot) 0.181429D-77 -77.741294 -179.005944 Vib (Bot) 1 0.468250D+01 0.670478 1.543832 Vib (Bot) 2 0.424474D+01 0.627851 1.445681 Vib (Bot) 3 0.188759D+01 0.275908 0.635301 Vib (Bot) 4 0.127083D+01 0.104087 0.239670 Vib (Bot) 5 0.812493D+00 -0.090180 -0.207648 Vib (Bot) 6 0.793498D+00 -0.100454 -0.231304 Vib (Bot) 7 0.646595D+00 -0.189368 -0.436035 Vib (Bot) 8 0.487808D+00 -0.311751 -0.717833 Vib (Bot) 9 0.413179D+00 -0.383861 -0.883873 Vib (Bot) 10 0.363601D+00 -0.439375 -1.011697 Vib (V=0) 0.558916D+03 2.747347 6.326000 Vib (V=0) 1 0.520912D+01 0.716764 1.650411 Vib (V=0) 2 0.477409D+01 0.678890 1.563203 Vib (V=0) 3 0.245269D+01 0.389643 0.897185 Vib (V=0) 4 0.186565D+01 0.270831 0.623611 Vib (V=0) 5 0.145402D+01 0.162569 0.374329 Vib (V=0) 6 0.143789D+01 0.157726 0.363177 Vib (V=0) 7 0.131736D+01 0.119706 0.275633 Vib (V=0) 8 0.119854D+01 0.078652 0.181103 Vib (V=0) 9 0.114863D+01 0.060179 0.138568 Vib (V=0) 10 0.111823D+01 0.048530 0.111745 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.308575D+08 7.489361 17.244892 Rotational 0.203544D+06 5.308659 12.223639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001864 -0.000002360 0.000006956 2 6 0.000013725 0.000002124 -0.000006701 3 6 0.000000034 0.000005713 0.000005328 4 6 -0.000011197 0.000007431 0.000001011 5 6 -0.000006947 0.000003769 0.000010425 6 6 0.000006391 -0.000000599 -0.000022241 7 1 0.000003491 0.000000670 0.000004554 8 1 -0.000000491 -0.000000244 0.000000939 9 1 -0.000000350 -0.000000066 -0.000000027 10 1 0.000004866 -0.000002025 0.000004216 11 1 -0.000001258 -0.000001527 0.000001514 12 1 0.000004427 -0.000003180 -0.000004365 13 1 -0.000003204 -0.000005307 -0.000005115 14 1 -0.000002101 -0.000004450 0.000003815 15 1 -0.000003937 0.000000502 0.000002836 16 1 -0.000001969 -0.000000275 0.000001588 17 1 -0.000000642 0.000000505 -0.000000703 18 1 0.000000209 0.000000019 -0.000001813 19 1 0.000000817 -0.000000699 -0.000002215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022241 RMS 0.000005171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016946 RMS 0.000003052 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 --- 0.00067 0.00073 0.00223 0.00245 0.00281 Eigenvalues --- 0.00531 0.03451 0.03855 0.04000 0.04061 Eigenvalues --- 0.04403 0.04471 0.04751 0.04761 0.04767 Eigenvalues --- 0.04783 0.07247 0.07985 0.08212 0.09988 Eigenvalues --- 0.10725 0.11550 0.12582 0.12607 0.12884 Eigenvalues --- 0.13233 0.13713 0.14408 0.16253 0.16401 Eigenvalues --- 0.17501 0.20581 0.22292 0.28062 0.29039 Eigenvalues --- 0.29234 0.29645 0.30167 0.31260 0.31947 Eigenvalues --- 0.32647 0.33196 0.33442 0.33577 0.33635 Eigenvalues --- 0.33671 0.33747 0.34133 0.34588 0.34698 Eigenvalues --- 0.35214 Angle between quadratic step and forces= 79.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00113248 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89382 -0.00000 0.00000 -0.00001 -0.00001 2.89381 R2 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R3 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R4 2.07331 0.00000 0.00000 0.00001 0.00001 2.07331 R5 2.90565 -0.00001 0.00000 0.00002 0.00002 2.90566 R6 2.07521 0.00000 0.00000 0.00001 0.00001 2.07522 R7 2.07702 0.00000 0.00000 0.00001 0.00001 2.07703 R8 2.82530 -0.00000 0.00000 -0.00001 -0.00001 2.82529 R9 2.09551 0.00001 0.00000 0.00002 0.00002 2.09553 R10 2.08253 -0.00001 0.00000 -0.00005 -0.00005 2.08248 R11 2.82599 0.00000 0.00000 0.00001 0.00001 2.82600 R12 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R13 2.90074 -0.00002 0.00000 -0.00006 -0.00006 2.90068 R14 2.09358 0.00000 0.00000 0.00002 0.00002 2.09360 R15 2.08094 -0.00000 0.00000 -0.00002 -0.00002 2.08093 R16 2.07063 0.00000 0.00000 0.00002 0.00002 2.07064 R17 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 R18 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 A1 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A2 1.94094 0.00000 0.00000 0.00001 0.00001 1.94095 A3 1.94101 0.00000 0.00000 0.00001 0.00001 1.94102 A4 1.87878 -0.00000 0.00000 -0.00001 -0.00001 1.87876 A5 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A6 1.87611 -0.00000 0.00000 -0.00002 -0.00002 1.87609 A7 1.97548 0.00000 0.00000 0.00000 0.00000 1.97548 A8 1.91572 0.00000 0.00000 0.00002 0.00002 1.91574 A9 1.91172 -0.00000 0.00000 -0.00001 -0.00001 1.91171 A10 1.90260 0.00000 0.00000 0.00003 0.00003 1.90263 A11 1.90195 -0.00000 0.00000 -0.00001 -0.00001 1.90194 A12 1.85225 -0.00000 0.00000 -0.00004 -0.00004 1.85221 A13 1.98815 0.00000 0.00000 0.00000 0.00000 1.98815 A14 1.89059 -0.00001 0.00000 -0.00012 -0.00012 1.89047 A15 1.91104 0.00000 0.00000 0.00002 0.00002 1.91105 A16 1.92550 0.00000 0.00000 0.00003 0.00003 1.92553 A17 1.91452 -0.00000 0.00000 -0.00001 -0.00001 1.91451 A18 1.82700 0.00000 0.00000 0.00009 0.00009 1.82709 A19 2.13266 -0.00001 0.00000 0.00002 0.00002 2.13267 A20 2.05881 0.00000 0.00000 -0.00011 -0.00011 2.05871 A21 2.05851 0.00000 0.00000 -0.00004 -0.00004 2.05848 A22 1.98400 0.00001 0.00000 0.00004 0.00004 1.98404 A23 1.92331 0.00000 0.00000 0.00004 0.00004 1.92334 A24 1.91236 -0.00000 0.00000 -0.00002 -0.00002 1.91234 A25 1.89536 -0.00001 0.00000 -0.00006 -0.00006 1.89530 A26 1.91505 -0.00000 0.00000 -0.00000 -0.00000 1.91505 A27 1.82716 0.00000 0.00000 0.00001 0.00001 1.82717 A28 1.94288 0.00000 0.00000 0.00003 0.00003 1.94290 A29 1.93744 0.00000 0.00000 0.00002 0.00002 1.93745 A30 1.93662 -0.00000 0.00000 0.00000 0.00000 1.93662 A31 1.88588 -0.00000 0.00000 -0.00001 -0.00001 1.88587 A32 1.88007 -0.00000 0.00000 -0.00002 -0.00002 1.88005 A33 1.87840 -0.00000 0.00000 -0.00003 -0.00003 1.87838 D1 3.13906 -0.00000 0.00000 0.00002 0.00002 3.13908 D2 -1.01421 0.00000 0.00000 0.00008 0.00008 -1.01413 D3 1.01288 -0.00000 0.00000 0.00004 0.00004 1.01292 D4 -1.04821 -0.00000 0.00000 0.00002 0.00002 -1.04819 D5 1.08171 0.00000 0.00000 0.00008 0.00008 1.08179 D6 3.10880 -0.00000 0.00000 0.00003 0.00003 3.10883 D7 1.04209 -0.00000 0.00000 0.00001 0.00001 1.04210 D8 -3.11117 0.00000 0.00000 0.00007 0.00007 -3.11111 D9 -1.08408 -0.00000 0.00000 0.00003 0.00003 -1.08406 D10 -3.12249 -0.00000 0.00000 0.00026 0.00026 -3.12222 D11 -0.97285 0.00000 0.00000 0.00021 0.00021 -0.97264 D12 1.00991 0.00000 0.00000 0.00026 0.00026 1.01018 D13 1.02346 -0.00000 0.00000 0.00021 0.00021 1.02367 D14 -3.11009 -0.00000 0.00000 0.00016 0.00016 -3.10993 D15 -1.12732 -0.00000 0.00000 0.00021 0.00021 -1.12711 D16 -0.99084 -0.00000 0.00000 0.00025 0.00025 -0.99060 D17 1.15879 0.00000 0.00000 0.00019 0.00019 1.15898 D18 3.14155 0.00000 0.00000 0.00025 0.00025 -3.14139 D19 -2.85307 -0.00000 0.00000 0.00211 0.00211 -2.85095 D20 0.56832 0.00000 0.00000 0.00265 0.00265 0.57096 D21 1.29961 0.00000 0.00000 0.00225 0.00225 1.30186 D22 -1.56219 0.00000 0.00000 0.00278 0.00278 -1.55941 D23 -0.70418 0.00000 0.00000 0.00213 0.00213 -0.70205 D24 2.71721 0.00000 0.00000 0.00266 0.00266 2.71987 D25 2.87388 0.00000 0.00000 -0.00002 -0.00002 2.87386 D26 -1.27718 -0.00000 0.00000 -0.00004 -0.00004 -1.27722 D27 0.72434 0.00000 0.00000 -0.00003 -0.00003 0.72431 D28 -0.54746 -0.00000 0.00000 -0.00056 -0.00056 -0.54802 D29 1.58466 -0.00000 0.00000 -0.00058 -0.00058 1.58408 D30 -2.69700 -0.00000 0.00000 -0.00057 -0.00057 -2.69757 D31 3.12192 0.00000 0.00000 0.00002 0.00002 3.12194 D32 -1.05969 0.00000 0.00000 0.00004 0.00004 -1.05965 D33 1.02827 0.00000 0.00000 0.00002 0.00002 1.02828 D34 0.97441 -0.00000 0.00000 -0.00001 -0.00001 0.97440 D35 3.07599 -0.00000 0.00000 0.00001 0.00001 3.07600 D36 -1.11925 -0.00000 0.00000 -0.00001 -0.00001 -1.11925 D37 -1.01319 0.00000 0.00000 0.00001 0.00001 -1.01318 D38 1.08838 0.00000 0.00000 0.00003 0.00003 1.08842 D39 -3.10685 0.00000 0.00000 0.00002 0.00002 -3.10683 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004410 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.555291D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,17) 1.096 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4951 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1089 -DE/DX = 0.0 ! ! R10 R(3,14) 1.102 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4955 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(5,6) 1.535 -DE/DX = 0.0 ! ! R14 R(5,10) 1.1079 -DE/DX = 0.0 ! ! R15 R(5,11) 1.1012 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0957 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R18 R(6,9) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.4022 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.2082 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.2124 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.6453 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.6911 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.4918 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1869 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.7639 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.5329 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.0127 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.9733 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.1238 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9126 -DE/DX = 0.0 ! ! A14 A(2,3,13) 108.3162 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.4952 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.3245 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.6932 -DE/DX = 0.0 ! ! A18 A(13,3,14) 104.6848 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.1931 -DE/DX = 0.0 ! ! A20 A(3,4,12) 117.9552 -DE/DX = 0.0 ! ! A21 A(5,4,12) 117.942 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.6772 -DE/DX = 0.0 ! ! A23 A(4,5,10) 110.1995 -DE/DX = 0.0 ! ! A24 A(4,5,11) 109.5691 -DE/DX = 0.0 ! ! A25 A(6,5,10) 108.5927 -DE/DX = 0.0 ! ! A26 A(6,5,11) 109.7243 -DE/DX = 0.0 ! ! A27 A(10,5,11) 104.6892 -DE/DX = 0.0 ! ! A28 A(5,6,7) 111.3202 -DE/DX = 0.0 ! ! A29 A(5,6,8) 111.008 -DE/DX = 0.0 ! ! A30 A(5,6,9) 110.96 -DE/DX = 0.0 ! ! A31 A(7,6,8) 108.0526 -DE/DX = 0.0 ! ! A32 A(7,6,9) 107.7188 -DE/DX = 0.0 ! ! A33 A(8,6,9) 107.623 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 179.8561 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) -58.1053 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 58.0361 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -60.057 -DE/DX = 0.0 ! ! D5 D(18,1,2,15) 61.9817 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) 178.1231 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.7081 -DE/DX = 0.0 ! ! D8 D(19,1,2,15) -178.2532 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -62.1118 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.8901 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -55.7283 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 57.8788 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) 58.6522 -DE/DX = 0.0 ! ! D14 D(15,2,3,13) -178.186 -DE/DX = 0.0 ! ! D15 D(15,2,3,14) -64.5789 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -56.7571 -DE/DX = 0.0 ! ! D17 D(16,2,3,13) 66.4048 -DE/DX = 0.0 ! ! D18 D(16,2,3,14) -179.9882 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -163.3477 -DE/DX = 0.0 ! ! D20 D(2,3,4,12) 32.7138 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 74.5911 -DE/DX = 0.0 ! ! D22 D(13,3,4,12) -89.3474 -DE/DX = 0.0 ! ! D23 D(14,3,4,5) -40.2244 -DE/DX = 0.0 ! ! D24 D(14,3,4,12) 155.8371 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 164.6602 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) -73.1795 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 41.5002 -DE/DX = 0.0 ! ! D28 D(12,4,5,6) -31.3993 -DE/DX = 0.0 ! ! D29 D(12,4,5,10) 90.761 -DE/DX = 0.0 ! ! D30 D(12,4,5,11) -154.5593 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 178.874 -DE/DX = 0.0 ! ! D32 D(4,5,6,8) -60.7135 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 58.9164 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 55.8291 -DE/DX = 0.0 ! ! D35 D(10,5,6,8) 176.2416 -DE/DX = 0.0 ! ! D36 D(10,5,6,9) -64.1285 -DE/DX = 0.0 ! ! D37 D(11,5,6,7) -58.0509 -DE/DX = 0.0 ! ! D38 D(11,5,6,8) 62.3617 -DE/DX = 0.0 ! ! D39 D(11,5,6,9) -178.0085 -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 0.721099D-01 0.183285D+00 0.611373D+00 x 0.444097D-01 0.112878D+00 0.376521D+00 y -0.441682D-01 -0.112264D+00 -0.374473D+00 z -0.357321D-01 -0.908220D-01 -0.302950D+00 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 0.646668D+02 0.958264D+01 0.106621D+02 aniso 0.228725D+02 0.338936D+01 0.377117D+01 xx 0.652561D+02 0.966996D+01 0.107593D+02 yx 0.115186D+01 0.170688D+00 0.189916D+00 yy 0.548109D+02 0.812214D+01 0.903710D+01 zx 0.898660D+01 0.133168D+01 0.148169D+01 zy -0.787144D+00 -0.116643D+00 -0.129782D+00 zz 0.739335D+02 0.109558D+02 0.121900D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08458431 -0.08915555 -0.22844526 6 1.82036573 1.79026355 -1.32987085 6 4.36893916 1.78644518 0.06567517 6 6.23581537 3.64577201 -0.95413257 6 8.99360692 3.49238557 -0.35641916 6 10.65606104 5.10046548 -2.10702264 1 12.65435692 4.96414055 -1.58193026 1 10.46709041 4.49039853 -4.07700188 1 10.11436111 7.09885951 -2.01424128 1 9.33852930 4.08494124 1.62170716 1 9.61301527 1.50706159 -0.42817355 1 5.51358977 5.41099526 -1.73494766 1 4.00849879 2.15633639 2.09654221 1 5.18619328 -0.12835582 0.01493301 1 2.14677872 1.36493681 -3.33463024 1 1.02021102 3.70602126 -1.26942115 1 -1.87994771 -0.03736870 -1.25960941 1 0.63764321 -2.03029234 -0.32115256 1 -0.48843092 0.33118033 1.76123622 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.721099D-01 0.183285D+00 0.611373D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.721099D-01 0.183285D+00 0.611373D+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 0.646668D+02 0.958264D+01 0.106621D+02 aniso 0.228725D+02 0.338936D+01 0.377117D+01 xx 0.763337D+02 0.113115D+02 0.125857D+02 yx 0.748363D+01 0.110896D+01 0.123388D+01 yy 0.610306D+02 0.904380D+01 0.100626D+02 zx -0.901920D+00 -0.133651D+00 -0.148707D+00 zy -0.326375D+01 -0.483637D+00 -0.538119D+00 zz 0.566363D+02 0.839263D+01 0.933806D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-31G(d)\C6H13(2)\BESSELMAN\08-Sep-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq\\C6H13 3-hexyl radical\\0,2\C,-0.0959583832,0.0980989688,0.003439 0955\C,0.0466280223,-0.0356834099,1.5222488919\C,1.5085575743,-0.14632 93629,1.985650879\C,1.6653870237,-0.3036831952,3.4641381464\C,2.969902 0102,-0.0685111734,4.1564526451\C,2.8413602011,0.0833213134,5.67851187 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