Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262356/Gau-213300.inp" -scrdir="/scratch/webmo-1704971/262356/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 213301. 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 25-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ----------------------------- C6H14O 3,3-dimethyl-2-butanol ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 D12 0 O 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 2 B17 1 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.5 B16 1.05 B17 1.09 B18 1.09 B19 1.09 B20 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 D1 -60. D2 -180. D3 -60. D4 60. D5 180. D6 180. D7 -60. D8 60. D9 60. D10 -180. D11 -60. D12 60. D13 120. D14 60. D15 -120. D16 180. D17 -60. D18 60. 19 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(1,19) 1.09 estimate D2E/DX2 ! ! R3 R(1,20) 1.09 estimate D2E/DX2 ! ! R4 R(1,21) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.5 estimate D2E/DX2 ! ! R7 R(2,18) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.54 estimate D2E/DX2 ! ! R10 R(3,12) 1.54 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(8,9) 1.09 estimate D2E/DX2 ! ! R15 R(8,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,11) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.09 estimate D2E/DX2 ! ! R18 R(12,14) 1.09 estimate D2E/DX2 ! ! R19 R(12,15) 1.09 estimate D2E/DX2 ! ! R20 R(16,17) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A4 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A5 A(19,1,21) 109.4712 estimate D2E/DX2 ! ! A6 A(20,1,21) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,18) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(3,8,9) 109.4712 estimate D2E/DX2 ! ! A26 A(3,8,10) 109.4712 estimate D2E/DX2 ! ! A27 A(3,8,11) 109.4712 estimate D2E/DX2 ! ! A28 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A29 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A30 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A31 A(3,12,13) 109.4712 estimate D2E/DX2 ! ! A32 A(3,12,14) 109.4712 estimate D2E/DX2 ! ! A33 A(3,12,15) 109.4712 estimate D2E/DX2 ! ! A34 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A35 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A36 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A37 A(2,16,17) 109.4712 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(19,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(19,1,2,18) 60.0 estimate D2E/DX2 ! ! D4 D(20,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(20,1,2,16) 60.0 estimate D2E/DX2 ! ! D6 D(20,1,2,18) 180.0 estimate D2E/DX2 ! ! D7 D(21,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(21,1,2,16) 180.0 estimate D2E/DX2 ! ! D9 D(21,1,2,18) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(16,2,3,8) 60.0 estimate D2E/DX2 ! ! D15 D(16,2,3,12) -60.0 estimate D2E/DX2 ! ! D16 D(18,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(18,2,3,8) -60.0 estimate D2E/DX2 ! ! D18 D(18,2,3,12) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,16,17) 60.0 estimate D2E/DX2 ! ! D20 D(3,2,16,17) 180.0 estimate D2E/DX2 ! ! D21 D(18,2,16,17) -60.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D24 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D25 D(8,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(8,3,4,6) 60.0 estimate D2E/DX2 ! ! D27 D(8,3,4,7) 180.0 estimate D2E/DX2 ! ! D28 D(12,3,4,5) 60.0 estimate D2E/DX2 ! ! D29 D(12,3,4,6) 180.0 estimate D2E/DX2 ! ! D30 D(12,3,4,7) -60.0 estimate D2E/DX2 ! ! D31 D(2,3,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(2,3,8,10) -60.0 estimate D2E/DX2 ! ! D33 D(2,3,8,11) 60.0 estimate D2E/DX2 ! ! D34 D(4,3,8,9) 60.0 estimate D2E/DX2 ! ! D35 D(4,3,8,10) 180.0 estimate D2E/DX2 ! ! D36 D(4,3,8,11) -60.0 estimate D2E/DX2 ! ! D37 D(12,3,8,9) -60.0 estimate D2E/DX2 ! ! D38 D(12,3,8,10) 60.0 estimate D2E/DX2 ! ! D39 D(12,3,8,11) 180.0 estimate D2E/DX2 ! ! D40 D(2,3,12,13) 180.0 estimate D2E/DX2 ! ! D41 D(2,3,12,14) -60.0 estimate D2E/DX2 ! ! D42 D(2,3,12,15) 60.0 estimate D2E/DX2 ! ! D43 D(4,3,12,13) -60.0 estimate D2E/DX2 ! ! D44 D(4,3,12,14) 60.0 estimate D2E/DX2 ! ! D45 D(4,3,12,15) 180.0 estimate D2E/DX2 ! ! D46 D(8,3,12,13) 60.0 estimate D2E/DX2 ! ! D47 D(8,3,12,14) 180.0 estimate D2E/DX2 ! ! D48 D(8,3,12,15) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 115 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.177889 -1.257405 1.540000 5 1 0 3.205551 -1.257405 1.903333 6 1 0 1.664058 -2.147386 1.903333 7 1 0 2.177889 -1.257405 0.450000 8 6 0 1.451926 0.000000 3.593333 9 1 0 2.479588 0.000000 3.956667 10 1 0 0.938095 0.889981 3.956667 11 1 0 0.938095 -0.889981 3.956667 12 6 0 2.177889 1.257405 1.540000 13 1 0 3.205551 1.257405 1.903333 14 1 0 2.177889 1.257405 0.450000 15 1 0 1.664058 2.147386 1.903333 16 8 0 -0.707107 1.224745 2.040000 17 1 0 -1.697056 1.224745 1.690000 18 1 0 -0.513831 -0.889981 1.903333 19 1 0 -1.027662 0.000000 -0.363333 20 1 0 0.513831 0.889981 -0.363333 21 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 H 3.934374 3.462461 2.163046 1.090000 0.000000 6 H 3.317082 2.740870 2.163046 1.090000 1.779963 7 H 2.554754 2.740870 2.163046 1.090000 1.779963 8 C 3.875582 2.514809 1.540000 2.514809 2.740870 9 H 4.669429 3.462461 2.163046 2.740870 2.514809 10 H 4.162607 2.740870 2.163046 3.462461 3.737486 11 H 4.162607 2.740870 2.163046 2.740870 3.080996 12 C 2.948875 2.514809 1.540000 2.514809 2.740870 13 H 3.934374 3.462461 2.163046 2.740870 2.514809 14 H 2.554754 2.740870 2.163046 2.740870 3.080996 15 H 3.317082 2.740870 2.163046 3.462461 3.737486 16 O 2.482257 1.500000 2.482257 3.838524 4.635583 17 H 2.690000 2.098214 3.398250 4.604212 5.499285 18 H 2.163046 1.090000 2.163046 2.740870 3.737486 19 H 1.090000 2.163046 3.462461 3.934374 4.963762 20 H 1.090000 2.163046 2.740870 3.317082 4.122426 21 H 1.090000 2.163046 2.740870 2.554754 3.538097 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 3.462461 0.000000 9 H 3.080996 3.737486 1.090000 0.000000 10 H 3.737486 4.294772 1.090000 1.779963 0.000000 11 H 2.514809 3.737486 1.090000 1.779963 1.779963 12 C 3.462461 2.740870 2.514809 2.740870 2.740870 13 H 3.737486 3.080996 2.740870 2.514809 3.080996 14 H 3.737486 2.514809 3.462461 3.737486 3.737486 15 H 4.294772 3.737486 2.740870 3.080996 2.514809 16 O 4.124605 4.124605 2.928185 3.915180 2.548012 17 H 4.765907 4.765907 3.877985 4.907355 3.491972 18 H 2.514809 3.080996 2.740870 3.737486 3.080996 19 H 4.122426 3.538097 4.669429 5.564459 4.828941 20 H 3.960606 2.835819 4.162607 4.828941 4.340783 21 H 2.835819 1.888280 4.162607 4.828941 4.691553 11 12 13 14 15 11 H 0.000000 12 C 3.462461 0.000000 13 H 3.737486 1.090000 0.000000 14 H 4.294772 1.090000 1.779963 0.000000 15 H 3.737486 1.090000 1.779963 1.779963 0.000000 16 O 3.294293 2.928185 3.915180 3.294293 2.548012 17 H 4.068644 3.877985 4.907355 4.068644 3.491972 18 H 2.514809 3.462461 4.294772 3.737486 3.737486 19 H 4.828941 3.934374 4.963762 3.538097 4.122426 20 H 4.691553 2.554754 3.538097 1.888280 2.835819 21 H 4.340783 3.317082 4.122426 2.835819 3.960606 16 17 18 19 20 16 O 0.000000 17 H 1.050000 0.000000 18 H 2.127933 2.432612 0.000000 19 H 2.716389 2.482794 2.488748 0.000000 20 H 2.716389 3.035830 3.059760 1.779963 0.000000 21 H 3.426188 3.684599 2.488748 1.779963 1.779963 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.583423 1.189424 -0.026829 2 6 0 -0.822186 -0.058438 -0.511556 3 6 0 0.631420 -0.001506 -0.006196 4 6 0 1.316717 1.263463 -0.555578 5 1 0 2.345568 1.303759 -0.197888 6 1 0 1.311711 1.235276 -1.645202 7 1 0 0.777919 2.146690 -0.212492 8 6 0 1.392656 -1.249368 -0.490923 9 1 0 2.421507 -1.209072 -0.133234 10 1 0 0.907608 -2.144703 -0.102075 11 1 0 1.387651 -1.277555 -1.580547 12 6 0 0.638492 0.038318 1.533272 13 1 0 1.667343 0.078614 1.890962 14 1 0 0.099695 0.921545 1.876359 15 1 0 0.153444 -0.857017 1.922121 16 8 0 -1.489683 -1.290551 0.023556 17 1 0 -2.480778 -1.329368 -0.321008 18 1 0 -0.827192 -0.086625 -1.601180 19 1 0 -2.612274 1.149128 -0.384519 20 1 0 -1.578417 1.217611 1.062795 21 1 0 -1.098375 2.084759 -0.415677 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0484224 2.2672065 1.8579943 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5887480402 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.25D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.385889347 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12733 -10.22335 -10.17989 -10.16038 -10.15856 Alpha occ. eigenvalues -- -10.14828 -10.14797 -0.98908 -0.82513 -0.73663 Alpha occ. eigenvalues -- -0.68768 -0.68233 -0.62798 -0.52640 -0.50014 Alpha occ. eigenvalues -- -0.47173 -0.44807 -0.43805 -0.42157 -0.40294 Alpha occ. eigenvalues -- -0.38960 -0.37934 -0.37400 -0.36476 -0.35151 Alpha occ. eigenvalues -- -0.32545 -0.32150 -0.30976 -0.27633 Alpha virt. eigenvalues -- -0.00763 0.01107 0.02096 0.02535 0.04329 Alpha virt. eigenvalues -- 0.04677 0.05232 0.05739 0.06029 0.07706 Alpha virt. eigenvalues -- 0.07971 0.08330 0.08915 0.09375 0.09855 Alpha virt. eigenvalues -- 0.10683 0.12140 0.12642 0.12953 0.14773 Alpha virt. eigenvalues -- 0.14973 0.16320 0.16625 0.17875 0.18305 Alpha virt. eigenvalues -- 0.19570 0.20112 0.20198 0.20626 0.21280 Alpha virt. eigenvalues -- 0.21965 0.23239 0.23532 0.24688 0.24999 Alpha virt. eigenvalues -- 0.25267 0.26109 0.26763 0.27176 0.27590 Alpha virt. eigenvalues -- 0.28618 0.29411 0.30217 0.30953 0.32946 Alpha virt. eigenvalues -- 0.33770 0.36566 0.38356 0.40349 0.41639 Alpha virt. eigenvalues -- 0.43410 0.43834 0.45004 0.45968 0.48687 Alpha virt. eigenvalues -- 0.50205 0.50708 0.51435 0.52462 0.53072 Alpha virt. eigenvalues -- 0.54454 0.58269 0.58958 0.59427 0.60421 Alpha virt. eigenvalues -- 0.61130 0.62755 0.63132 0.63760 0.64176 Alpha virt. eigenvalues -- 0.65095 0.65339 0.65697 0.66403 0.68395 Alpha virt. eigenvalues -- 0.69964 0.71739 0.73431 0.75339 0.76223 Alpha virt. eigenvalues -- 0.76879 0.78042 0.82709 0.84928 0.87928 Alpha virt. eigenvalues -- 0.88808 0.90158 0.94233 0.96165 0.97950 Alpha virt. eigenvalues -- 0.98774 1.03080 1.03548 1.05996 1.08113 Alpha virt. eigenvalues -- 1.09796 1.11796 1.12334 1.14759 1.15976 Alpha virt. eigenvalues -- 1.18533 1.18684 1.21460 1.22182 1.23043 Alpha virt. eigenvalues -- 1.24466 1.26707 1.27295 1.29072 1.30894 Alpha virt. eigenvalues -- 1.32577 1.35076 1.36940 1.39998 1.40566 Alpha virt. eigenvalues -- 1.44928 1.46655 1.47809 1.48484 1.51457 Alpha virt. eigenvalues -- 1.52942 1.54336 1.56512 1.58011 1.60279 Alpha virt. eigenvalues -- 1.67686 1.72194 1.77577 1.79563 1.82256 Alpha virt. eigenvalues -- 1.85395 1.87705 1.90016 1.91659 1.93691 Alpha virt. eigenvalues -- 1.95765 1.97270 1.98706 2.02421 2.05328 Alpha virt. eigenvalues -- 2.06763 2.10536 2.17576 2.19590 2.21684 Alpha virt. eigenvalues -- 2.23181 2.23754 2.27017 2.27901 2.31150 Alpha virt. eigenvalues -- 2.33089 2.33362 2.34137 2.36102 2.37529 Alpha virt. eigenvalues -- 2.38425 2.39060 2.41119 2.42131 2.43544 Alpha virt. eigenvalues -- 2.44946 2.45468 2.45893 2.49230 2.51520 Alpha virt. eigenvalues -- 2.51989 2.62851 2.64658 2.67840 2.69150 Alpha virt. eigenvalues -- 2.71445 2.74491 2.77342 2.78379 2.78632 Alpha virt. eigenvalues -- 2.82980 2.88511 2.89976 2.94327 2.96729 Alpha virt. eigenvalues -- 3.00106 3.03777 3.16622 3.18810 3.20940 Alpha virt. eigenvalues -- 3.22396 3.24828 3.25293 3.27207 3.30687 Alpha virt. eigenvalues -- 3.34098 3.35946 3.37482 3.41673 3.45909 Alpha virt. eigenvalues -- 3.49951 3.53721 3.55559 3.58155 3.59106 Alpha virt. eigenvalues -- 3.61116 3.62764 3.65316 3.67355 3.69371 Alpha virt. eigenvalues -- 3.70220 3.74333 3.75545 3.77145 3.78510 Alpha virt. eigenvalues -- 3.84896 3.88871 3.93296 3.96066 4.01623 Alpha virt. eigenvalues -- 4.02801 4.09273 4.23112 4.24364 4.25241 Alpha virt. eigenvalues -- 4.25399 4.26417 4.33001 4.34977 4.37368 Alpha virt. eigenvalues -- 4.43415 4.50566 4.52235 4.54282 5.10301 Alpha virt. eigenvalues -- 5.36151 5.60642 6.91074 7.01834 7.06142 Alpha virt. eigenvalues -- 7.17548 7.38192 23.78932 23.89608 23.99662 Alpha virt. eigenvalues -- 24.04391 24.07497 24.10151 49.98065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224623 0.147415 0.090007 -0.050829 0.005679 -0.010590 2 C 0.147415 5.167114 -0.066621 0.048923 0.016545 -0.003523 3 C 0.090007 -0.066621 5.371086 0.150096 -0.031757 0.000219 4 C -0.050829 0.048923 0.150096 5.413244 0.421238 0.380890 5 H 0.005679 0.016545 -0.031757 0.421238 0.552762 -0.027878 6 H -0.010590 -0.003523 0.000219 0.380890 -0.027878 0.561164 7 H -0.006205 -0.008400 -0.022862 0.395399 -0.027206 -0.031485 8 C -0.120849 0.125165 0.042258 -0.099021 -0.024483 -0.008819 9 H -0.000087 0.028495 -0.036687 -0.014594 0.002423 -0.000189 10 H -0.001672 -0.016892 -0.014856 0.028453 0.000081 -0.000126 11 H 0.001073 -0.032169 0.033198 -0.025442 -0.000031 0.001676 12 C -0.014933 -0.031944 0.155256 -0.212820 -0.008306 0.020675 13 H 0.003206 0.026820 -0.026675 -0.017519 0.002312 0.000023 14 H -0.002690 -0.018442 -0.001809 -0.008258 -0.000010 -0.000163 15 H -0.005924 -0.011866 -0.006196 0.024463 0.000054 -0.000411 16 O -0.010961 0.198913 -0.023495 0.033752 -0.000245 0.000021 17 H -0.027215 0.050233 -0.030548 -0.010262 0.000024 -0.000022 18 H -0.025996 0.391281 -0.000901 -0.006151 -0.000138 0.001339 19 H 0.400887 -0.037561 0.008212 0.003069 0.000001 -0.000117 20 H 0.443989 -0.060608 0.025232 -0.003585 -0.000196 0.000102 21 H 0.414229 -0.040165 -0.002853 -0.024112 0.000716 0.000306 7 8 9 10 11 12 1 C -0.006205 -0.120849 -0.000087 -0.001672 0.001073 -0.014933 2 C -0.008400 0.125165 0.028495 -0.016892 -0.032169 -0.031944 3 C -0.022862 0.042258 -0.036687 -0.014856 0.033198 0.155256 4 C 0.395399 -0.099021 -0.014594 0.028453 -0.025442 -0.212820 5 H -0.027206 -0.024483 0.002423 0.000081 -0.000031 -0.008306 6 H -0.031485 -0.008819 -0.000189 -0.000126 0.001676 0.020675 7 H 0.585077 0.026275 0.000032 -0.000464 -0.000030 -0.013939 8 C 0.026275 5.517015 0.411751 0.419622 0.360147 -0.116274 9 H 0.000032 0.411751 0.573596 -0.029162 -0.030543 -0.019538 10 H -0.000464 0.419622 -0.029162 0.524760 -0.026951 -0.025750 11 H -0.000030 0.360147 -0.030543 -0.026951 0.574709 0.032758 12 C -0.013939 -0.116274 -0.019538 -0.025750 0.032758 5.497157 13 H -0.000160 -0.021586 0.002197 -0.000047 -0.000080 0.412177 14 H 0.001423 0.027342 0.000046 -0.000010 -0.000566 0.371212 15 H -0.000040 -0.013107 -0.000037 0.002205 -0.000097 0.404408 16 O -0.000711 -0.033401 0.000439 -0.006341 0.002014 -0.019268 17 H 0.000002 0.005188 0.000031 -0.000240 -0.000108 0.017607 18 H -0.000653 -0.012363 -0.000128 0.000095 0.002289 0.003292 19 H 0.000427 0.003278 0.000020 -0.000035 -0.000027 0.001057 20 H -0.000286 0.001016 -0.000007 0.000024 0.000021 -0.025914 21 H -0.002043 -0.000071 -0.000030 0.000033 0.000031 0.011531 13 14 15 16 17 18 1 C 0.003206 -0.002690 -0.005924 -0.010961 -0.027215 -0.025996 2 C 0.026820 -0.018442 -0.011866 0.198913 0.050233 0.391281 3 C -0.026675 -0.001809 -0.006196 -0.023495 -0.030548 -0.000901 4 C -0.017519 -0.008258 0.024463 0.033752 -0.010262 -0.006151 5 H 0.002312 -0.000010 0.000054 -0.000245 0.000024 -0.000138 6 H 0.000023 -0.000163 -0.000411 0.000021 -0.000022 0.001339 7 H -0.000160 0.001423 -0.000040 -0.000711 0.000002 -0.000653 8 C -0.021586 0.027342 -0.013107 -0.033401 0.005188 -0.012363 9 H 0.002197 0.000046 -0.000037 0.000439 0.000031 -0.000128 10 H -0.000047 -0.000010 0.002205 -0.006341 -0.000240 0.000095 11 H -0.000080 -0.000566 -0.000097 0.002014 -0.000108 0.002289 12 C 0.412177 0.371212 0.404408 -0.019268 0.017607 0.003292 13 H 0.565389 -0.029675 -0.028487 0.000193 0.000017 -0.000163 14 H -0.029675 0.593727 -0.028425 -0.000132 0.000132 -0.000385 15 H -0.028487 -0.028425 0.524469 -0.006479 -0.000219 -0.000227 16 O 0.000193 -0.000132 -0.006479 8.187326 0.203958 -0.047721 17 H 0.000017 0.000132 -0.000219 0.203958 0.528291 -0.006520 18 H -0.000163 -0.000385 -0.000227 -0.047721 -0.006520 0.623308 19 H 0.000007 0.000596 -0.000044 -0.007168 0.005278 -0.007245 20 H 0.000261 -0.002529 0.001012 -0.005875 -0.000809 0.005993 21 H -0.000171 -0.000448 0.000084 0.008980 0.000416 -0.003887 19 20 21 1 C 0.400887 0.443989 0.414229 2 C -0.037561 -0.060608 -0.040165 3 C 0.008212 0.025232 -0.002853 4 C 0.003069 -0.003585 -0.024112 5 H 0.000001 -0.000196 0.000716 6 H -0.000117 0.000102 0.000306 7 H 0.000427 -0.000286 -0.002043 8 C 0.003278 0.001016 -0.000071 9 H 0.000020 -0.000007 -0.000030 10 H -0.000035 0.000024 0.000033 11 H -0.000027 0.000021 0.000031 12 C 0.001057 -0.025914 0.011531 13 H 0.000007 0.000261 -0.000171 14 H 0.000596 -0.002529 -0.000448 15 H -0.000044 0.001012 0.000084 16 O -0.007168 -0.005875 0.008980 17 H 0.005278 -0.000809 0.000416 18 H -0.007245 0.005993 -0.003887 19 H 0.578364 -0.028584 -0.025470 20 H -0.028584 0.554314 -0.032930 21 H -0.025470 -0.032930 0.579920 Mulliken charges: 1 1 C -0.453155 2 C 0.127287 3 C 0.389695 4 C -0.426935 5 H 0.118415 6 H 0.116910 7 H 0.105850 8 C -0.489082 9 H 0.111973 10 H 0.147274 11 H 0.108127 12 C -0.438443 13 H 0.111961 14 H 0.099064 15 H 0.144863 16 O -0.473799 17 H 0.264768 18 H 0.084880 19 H 0.105054 20 H 0.129357 21 H 0.115938 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.102805 2 C 0.212167 3 C 0.389695 4 C -0.085760 8 C -0.121709 12 C -0.082556 16 O -0.209032 Electronic spatial extent (au): = 841.9460 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6599 Y= 1.1801 Z= -0.9020 Tot= 1.6254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3685 YY= -50.1588 ZZ= -47.6359 XY= 0.2922 XZ= 2.1535 YZ= 0.6917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6859 YY= -3.1044 ZZ= -0.5815 XY= 0.2922 XZ= 2.1535 YZ= 0.6917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0727 YYY= -1.5376 ZZZ= -3.6400 XYY= -3.2280 XXY= -7.5514 XXZ= -3.3143 XZZ= -3.4009 YZZ= -1.6584 YYZ= 0.6340 XYZ= -2.2886 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.4747 YYYY= -386.7505 ZZZZ= -251.6286 XXXY= 35.3848 XXXZ= 19.3953 YYYX= 8.8862 YYYZ= -0.9239 ZZZX= -1.8812 ZZZY= 0.6862 XXYY= -153.2343 XXZZ= -132.5189 YYZZ= -106.3586 XXYZ= 5.1600 YYXZ= 3.4529 ZZXY= 2.1570 N-N= 3.475887480402D+02 E-N=-1.421749309790D+03 KE= 3.108084023238D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009688834 0.000241016 0.009886207 2 6 -0.007295488 0.021712353 -0.014435572 3 6 0.000310825 0.007663381 0.009350670 4 6 -0.006277854 0.007073717 0.001774557 5 1 0.000767697 -0.002047577 -0.000197876 6 1 0.001879759 -0.004405303 -0.001143483 7 1 0.005869380 -0.004708036 0.001883170 8 6 -0.000601446 0.002055131 -0.008381478 9 1 0.000566055 -0.000614075 0.003296040 10 1 0.000183360 -0.001368969 0.002978177 11 1 -0.000272496 -0.000774661 0.004163354 12 6 -0.002615858 -0.004687420 0.003992135 13 1 0.001729880 0.001838244 -0.000896938 14 1 0.005793294 0.004483323 0.001638082 15 1 0.001961944 0.001920882 -0.001870466 16 8 -0.041939387 -0.021774757 -0.024097802 17 1 0.062303575 -0.004346976 0.019338066 18 1 -0.002922368 -0.000949535 0.003713644 19 1 -0.000546894 -0.000598217 -0.003762220 20 1 -0.004494002 -0.001991643 -0.002972119 21 1 -0.004711142 0.001279122 -0.004256147 ------------------------------------------------------------------- Cartesian Forces: Max 0.062303575 RMS 0.011743704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065185441 RMS 0.009304631 Search for a local minimum. Step number 1 out of a maximum of 115 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 --- 0.00369 0.04513 0.04739 0.04739 0.04739 Eigenvalues --- 0.04830 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.06707 Eigenvalues --- 0.14387 0.14387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.19564 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 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 0.39877 RFO step: Lambda=-3.33720368D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.14261524 RMS(Int)= 0.00612537 Iteration 2 RMS(Cart)= 0.00856989 RMS(Int)= 0.00073560 Iteration 3 RMS(Cart)= 0.00003027 RMS(Int)= 0.00073521 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00111 0.00000 0.00327 0.00327 2.91344 R2 2.05980 0.00177 0.00000 0.00436 0.00436 2.06417 R3 2.05980 -0.00275 0.00000 -0.00679 -0.00679 2.05301 R4 2.05980 -0.00185 0.00000 -0.00455 -0.00455 2.05525 R5 2.91018 0.01429 0.00000 0.04222 0.04222 2.95240 R6 2.83459 -0.03252 0.00000 -0.08568 -0.08568 2.74891 R7 2.05980 0.00339 0.00000 0.00837 0.00837 2.06817 R8 2.91018 0.00362 0.00000 0.01069 0.01069 2.92087 R9 2.91018 0.00206 0.00000 0.00607 0.00607 2.91625 R10 2.91018 0.00519 0.00000 0.01532 0.01532 2.92550 R11 2.05980 0.00066 0.00000 0.00163 0.00163 2.06143 R12 2.05980 0.00233 0.00000 0.00574 0.00574 2.06555 R13 2.05980 -0.00188 0.00000 -0.00465 -0.00465 2.05516 R14 2.05980 0.00163 0.00000 0.00403 0.00403 2.06383 R15 2.05980 -0.00021 0.00000 -0.00052 -0.00052 2.05928 R16 2.05980 0.00215 0.00000 0.00530 0.00530 2.06510 R17 2.05980 0.00133 0.00000 0.00328 0.00328 2.06309 R18 2.05980 -0.00164 0.00000 -0.00404 -0.00404 2.05576 R19 2.05980 0.00002 0.00000 0.00005 0.00005 2.05985 R20 1.98421 -0.06519 0.00000 -0.14196 -0.14196 1.84226 A1 1.91063 0.00194 0.00000 0.00395 0.00398 1.91461 A2 1.91063 0.00474 0.00000 0.02605 0.02555 1.93618 A3 1.91063 0.00636 0.00000 0.03345 0.03296 1.94359 A4 1.91063 -0.00447 0.00000 -0.02675 -0.02673 1.88391 A5 1.91063 -0.00551 0.00000 -0.03282 -0.03279 1.87784 A6 1.91063 -0.00306 0.00000 -0.00388 -0.00481 1.90582 A7 1.91063 0.03730 0.00000 0.17430 0.17434 2.08498 A8 1.91063 -0.00797 0.00000 -0.01709 -0.01604 1.89460 A9 1.91063 -0.00975 0.00000 -0.02994 -0.03061 1.88002 A10 1.91063 -0.01662 0.00000 -0.06322 -0.06581 1.84482 A11 1.91063 -0.00881 0.00000 -0.03859 -0.04140 1.86923 A12 1.91063 0.00586 0.00000 -0.02547 -0.02873 1.88191 A13 1.91063 0.00231 0.00000 0.02502 0.02375 1.93438 A14 1.91063 -0.00488 0.00000 -0.03673 -0.03610 1.87453 A15 1.91063 0.00617 0.00000 0.05368 0.05304 1.96367 A16 1.91063 -0.00043 0.00000 -0.02318 -0.02309 1.88754 A17 1.91063 -0.00147 0.00000 0.00303 0.00138 1.91202 A18 1.91063 -0.00171 0.00000 -0.02181 -0.02134 1.88930 A19 1.91063 -0.00021 0.00000 -0.00517 -0.00509 1.90554 A20 1.91063 0.00467 0.00000 0.02423 0.02370 1.93433 A21 1.91063 0.00928 0.00000 0.04781 0.04727 1.95791 A22 1.91063 -0.00342 0.00000 -0.02191 -0.02182 1.88881 A23 1.91063 -0.00522 0.00000 -0.02840 -0.02834 1.88230 A24 1.91063 -0.00510 0.00000 -0.01656 -0.01761 1.89302 A25 1.91063 0.00279 0.00000 0.01359 0.01347 1.92410 A26 1.91063 0.00341 0.00000 0.01714 0.01699 1.92762 A27 1.91063 0.00390 0.00000 0.01843 0.01829 1.92892 A28 1.91063 -0.00285 0.00000 -0.01272 -0.01286 1.89777 A29 1.91063 -0.00360 0.00000 -0.01862 -0.01872 1.89191 A30 1.91063 -0.00366 0.00000 -0.01782 -0.01799 1.89265 A31 1.91063 0.00066 0.00000 -0.00006 -0.00005 1.91058 A32 1.91063 0.00890 0.00000 0.04490 0.04450 1.95513 A33 1.91063 0.00319 0.00000 0.01722 0.01684 1.92747 A34 1.91063 -0.00555 0.00000 -0.03038 -0.03040 1.88023 A35 1.91063 -0.00263 0.00000 -0.01593 -0.01589 1.89474 A36 1.91063 -0.00457 0.00000 -0.01575 -0.01648 1.89415 A37 1.91063 -0.00999 0.00000 -0.04861 -0.04861 1.86202 D1 3.14159 0.00272 0.00000 0.00615 0.00560 -3.13600 D2 -1.04720 0.00032 0.00000 0.02500 0.02582 -1.02138 D3 1.04720 -0.00336 0.00000 -0.03500 -0.03527 1.01193 D4 -1.04720 0.00134 0.00000 -0.00825 -0.00905 -1.05625 D5 1.04720 -0.00106 0.00000 0.01060 0.01117 1.05837 D6 3.14159 -0.00474 0.00000 -0.04939 -0.04992 3.09168 D7 1.04720 0.00439 0.00000 0.02344 0.02314 1.07034 D8 3.14159 0.00199 0.00000 0.04229 0.04336 -3.09823 D9 -1.04720 -0.00169 0.00000 -0.01771 -0.01773 -1.06493 D10 -1.04720 -0.00275 0.00000 -0.03038 -0.03157 -1.07876 D11 3.14159 -0.00066 0.00000 0.00518 0.00443 -3.13716 D12 1.04720 0.00064 0.00000 0.02152 0.02153 1.06873 D13 3.14159 -0.00565 0.00000 -0.07747 -0.07647 3.06513 D14 1.04720 -0.00356 0.00000 -0.04191 -0.04047 1.00673 D15 -1.04720 -0.00226 0.00000 -0.02557 -0.02337 -1.07057 D16 1.04720 0.00275 0.00000 0.01606 0.01461 1.06181 D17 -1.04720 0.00485 0.00000 0.05163 0.05061 -0.99658 D18 3.14159 0.00615 0.00000 0.06796 0.06771 -3.07388 D19 1.04720 -0.01463 0.00000 -0.07602 -0.07515 0.97205 D20 3.14159 0.01599 0.00000 0.08828 0.08697 -3.05462 D21 -1.04720 -0.00140 0.00000 -0.01329 -0.01285 -1.06004 D22 3.14159 0.00520 0.00000 0.06271 0.06266 -3.07893 D23 -1.04720 0.00374 0.00000 0.04754 0.04719 -1.00001 D24 1.04720 0.00604 0.00000 0.07138 0.07161 1.11881 D25 -1.04720 0.00038 0.00000 0.01885 0.01872 -1.02847 D26 1.04720 -0.00108 0.00000 0.00368 0.00325 1.05045 D27 3.14159 0.00121 0.00000 0.02751 0.02767 -3.11392 D28 1.04720 -0.00287 0.00000 -0.02021 -0.02001 1.02719 D29 3.14159 -0.00433 0.00000 -0.03537 -0.03548 3.10611 D30 -1.04720 -0.00204 0.00000 -0.01154 -0.01106 -1.05826 D31 3.14159 -0.00151 0.00000 -0.01375 -0.01375 3.12784 D32 -1.04720 -0.00119 0.00000 -0.01051 -0.01051 -1.05770 D33 1.04720 -0.00120 0.00000 -0.01056 -0.01054 1.03666 D34 1.04720 -0.00109 0.00000 -0.00771 -0.00791 1.03929 D35 3.14159 -0.00078 0.00000 -0.00447 -0.00466 3.13693 D36 -1.04720 -0.00078 0.00000 -0.00451 -0.00469 -1.05189 D37 -1.04720 0.00202 0.00000 0.01614 0.01631 -1.03089 D38 1.04720 0.00233 0.00000 0.01938 0.01956 1.06675 D39 3.14159 0.00232 0.00000 0.01933 0.01953 -3.12206 D40 3.14159 -0.00358 0.00000 -0.04627 -0.04644 3.09515 D41 -1.04720 -0.00452 0.00000 -0.05602 -0.05637 -1.10356 D42 1.04720 -0.00271 0.00000 -0.03727 -0.03723 1.00997 D43 -1.04720 0.00213 0.00000 0.01910 0.01913 -1.02807 D44 1.04720 0.00119 0.00000 0.00935 0.00920 1.05640 D45 3.14159 0.00300 0.00000 0.02809 0.02834 -3.11325 D46 1.04720 -0.00033 0.00000 -0.02079 -0.02070 1.02650 D47 3.14159 -0.00127 0.00000 -0.03055 -0.03062 3.11097 D48 -1.04720 0.00053 0.00000 -0.01180 -0.01149 -1.05869 Item Value Threshold Converged? Maximum Force 0.065185 0.000450 NO RMS Force 0.009305 0.000300 NO Maximum Displacement 0.531752 0.001800 NO RMS Displacement 0.142389 0.001200 NO Predicted change in Energy=-1.912150D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196284 -0.002851 -0.063015 2 6 0 0.032671 0.002889 1.461607 3 6 0 1.491980 0.015734 2.019426 4 6 0 2.259024 -1.252701 1.581505 5 1 0 3.250294 -1.247166 2.036839 6 1 0 1.737145 -2.155248 1.909813 7 1 0 2.387999 -1.302578 0.502790 8 6 0 1.397370 0.012460 3.559734 9 1 0 2.396941 0.007078 3.999709 10 1 0 0.865420 0.896561 3.910297 11 1 0 0.862119 -0.874061 3.908748 12 6 0 2.281530 1.274481 1.584905 13 1 0 3.274254 1.255996 2.038832 14 1 0 2.411483 1.322142 0.505886 15 1 0 1.767187 2.178126 1.912070 16 8 0 -0.613423 1.179452 2.022226 17 1 0 -1.548291 1.142701 1.748251 18 1 0 -0.462498 -0.880730 1.876090 19 1 0 -1.267940 -0.006015 -0.274400 20 1 0 0.232988 0.882637 -0.523353 21 1 0 0.232440 -0.889398 -0.524625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541728 0.000000 3 C 2.680884 1.562342 0.000000 4 C 3.208599 2.558815 1.545659 0.000000 5 H 4.223340 3.499518 2.164922 1.090860 0.000000 6 H 3.501857 2.786337 2.187529 1.093040 1.769285 7 H 2.947532 2.858521 2.200223 1.087542 1.760661 8 C 3.957813 2.502926 1.543215 2.501295 2.709095 9 H 4.819817 3.468682 2.177280 2.730160 2.480765 10 H 4.209913 2.736459 2.178033 3.461898 3.713897 11 H 4.201681 2.728649 2.181283 2.740579 3.057225 12 C 3.238330 2.586410 1.548109 2.527285 2.738878 13 H 4.248186 3.522972 2.171434 2.744704 2.503278 14 H 2.979883 2.883155 2.200680 2.794641 3.106246 15 H 3.537349 2.818354 2.182476 3.481631 3.734675 16 O 2.433121 1.454659 2.405612 3.789533 4.562565 17 H 2.533949 1.969969 3.253742 4.501267 5.368535 18 H 2.145150 1.094427 2.155035 2.762576 3.734293 19 H 1.092310 2.169190 3.588770 4.175893 5.224626 20 H 1.086405 2.180402 2.966869 3.618691 4.493861 21 H 1.087591 2.186596 2.979581 2.945305 3.974487 6 7 8 9 10 6 H 0.000000 7 H 1.769285 0.000000 8 C 2.745295 3.472114 0.000000 9 H 3.078742 3.734129 1.092130 0.000000 10 H 3.751717 4.331923 1.089724 1.773339 0.000000 11 H 2.530385 3.756658 1.092805 1.772105 1.770625 12 C 3.487830 2.797059 2.504872 2.729635 2.748752 13 H 3.743786 3.113065 2.717024 2.484857 3.071491 14 H 3.810247 2.624826 3.474145 3.733149 3.763170 15 H 4.333479 3.806150 2.746210 3.077056 2.539390 16 O 4.081425 4.180633 2.787309 3.787769 2.414916 17 H 4.657967 4.798431 3.638109 4.682261 3.249774 18 H 2.542432 3.192059 2.662998 3.670743 3.010005 19 H 4.291913 3.956133 4.669561 5.630233 4.783049 20 H 4.172713 3.236079 4.334121 5.089930 4.478552 21 H 3.129377 2.423373 4.341936 5.094932 4.822743 11 12 13 14 15 11 H 0.000000 12 C 3.468602 0.000000 13 H 3.721844 1.091738 0.000000 14 H 4.336277 1.087861 1.760304 0.000000 15 H 3.757887 1.090028 1.771339 1.767818 0.000000 16 O 3.154854 2.929340 3.888466 3.386695 2.583948 17 H 3.813811 3.835568 4.832620 4.153972 3.477260 18 H 2.426181 3.501344 4.307598 3.871676 3.785418 19 H 4.773822 4.206592 5.251213 3.988859 4.331641 20 H 4.808879 2.965606 3.994182 2.449151 3.156477 21 H 4.477893 3.651200 4.519587 3.271253 4.207450 16 17 18 19 20 16 O 0.000000 17 H 0.974880 0.000000 18 H 2.070866 2.299905 0.000000 19 H 2.666123 2.342917 2.457329 0.000000 20 H 2.698978 2.898409 3.057858 1.761949 0.000000 21 H 3.388521 3.530778 2.499290 1.759010 1.772036 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.852833 1.048585 0.011149 2 6 0 -0.858618 -0.040335 -0.439090 3 6 0 0.637923 0.057058 -0.001151 4 6 0 1.291145 1.342364 -0.558243 5 1 0 2.348763 1.351591 -0.291157 6 1 0 1.213522 1.376882 -1.647976 7 1 0 0.836879 2.243075 -0.151908 8 6 0 1.375264 -1.157093 -0.604207 9 1 0 2.433775 -1.127294 -0.336972 10 1 0 0.946157 -2.086743 -0.231222 11 1 0 1.294377 -1.151792 -1.694001 12 6 0 0.809447 0.013498 1.536810 13 1 0 1.872292 0.037018 1.785203 14 1 0 0.336449 0.863296 2.024210 15 1 0 0.378608 -0.902108 1.942032 16 8 0 -1.328893 -1.327141 0.049792 17 1 0 -2.237844 -1.438421 -0.284599 18 1 0 -0.872380 -0.072169 -1.532967 19 1 0 -2.848208 0.821694 -0.377294 20 1 0 -1.918067 1.090577 1.094780 21 1 0 -1.567149 2.027065 -0.368079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0788139 2.1601460 1.8145809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6437419058 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.29D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262356/Gau-213301.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999097 -0.015193 -0.023470 -0.031987 Ang= -4.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.398392407 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007214985 -0.000785798 0.009975514 2 6 -0.001965946 0.010813015 0.000189782 3 6 0.001505097 -0.000237620 -0.002485389 4 6 -0.005923176 0.004946240 0.001759438 5 1 0.000818359 -0.001246344 0.000164637 6 1 0.000549771 -0.000984038 -0.000353579 7 1 0.000430733 -0.000284082 -0.003177459 8 6 -0.000900791 0.000947898 -0.002820805 9 1 0.000259391 -0.000629657 0.000385868 10 1 0.000438018 -0.000937875 0.001163715 11 1 0.000019006 -0.000260954 0.001463956 12 6 -0.006148789 -0.004618957 0.001778987 13 1 0.000504108 0.000414085 0.000175235 14 1 0.000290091 0.000130048 -0.003207145 15 1 0.000379171 0.000698331 -0.000506015 16 8 -0.010541380 -0.007227267 -0.007101392 17 1 0.010390295 0.002656592 0.004010147 18 1 0.000637289 -0.002942220 0.001551886 19 1 -0.000750125 -0.000463493 0.000532901 20 1 0.001614619 0.002261488 -0.001633156 21 1 0.001179275 -0.002249393 -0.001867126 ------------------------------------------------------------------- Cartesian Forces: Max 0.010813015 RMS 0.003618410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012505292 RMS 0.002721489 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-02 DEPred=-1.91D-02 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D-01 1.1720D+00 Trust test= 6.54D-01 RLast= 3.91D-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 0.00239 Eigenvalues --- 0.00369 0.03448 0.04331 0.04861 0.05071 Eigenvalues --- 0.05190 0.05341 0.05374 0.05523 0.05547 Eigenvalues --- 0.05558 0.05617 0.05630 0.05655 0.07954 Eigenvalues --- 0.14199 0.14612 0.15649 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16240 Eigenvalues --- 0.17979 0.24060 0.28218 0.28519 0.28519 Eigenvalues --- 0.28519 0.29561 0.32485 0.34671 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 --- 0.35253 0.37505 RFO step: Lambda=-2.95648897D-03 EMin= 2.36752575D-03 Quartic linear search produced a step of -0.12857. Iteration 1 RMS(Cart)= 0.05332847 RMS(Int)= 0.00079160 Iteration 2 RMS(Cart)= 0.00119953 RMS(Int)= 0.00014131 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00014131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91344 -0.00830 -0.00042 -0.02430 -0.02472 2.88873 R2 2.06417 0.00063 -0.00056 0.00267 0.00211 2.06627 R3 2.05301 0.00317 0.00087 0.00618 0.00705 2.06006 R4 2.05525 0.00309 0.00059 0.00653 0.00712 2.06237 R5 2.95240 -0.00930 -0.00543 -0.01763 -0.02306 2.92934 R6 2.74891 -0.00482 0.01102 -0.03426 -0.02325 2.72566 R7 2.06817 0.00267 -0.00108 0.00873 0.00766 2.07583 R8 2.92087 -0.00359 -0.00137 -0.00819 -0.00956 2.91131 R9 2.91625 0.00021 -0.00078 0.00213 0.00135 2.91761 R10 2.92550 -0.00479 -0.00197 -0.01067 -0.01264 2.91286 R11 2.06143 0.00081 -0.00021 0.00241 0.00220 2.06362 R12 2.06555 0.00044 -0.00074 0.00254 0.00180 2.06735 R13 2.05516 0.00322 0.00060 0.00682 0.00742 2.06257 R14 2.06383 0.00040 -0.00052 0.00199 0.00147 2.06530 R15 2.05928 -0.00060 0.00007 -0.00162 -0.00155 2.05773 R16 2.06510 0.00067 -0.00068 0.00299 0.00231 2.06741 R17 2.06309 0.00052 -0.00042 0.00212 0.00170 2.06479 R18 2.05576 0.00322 0.00052 0.00699 0.00751 2.06327 R19 2.05985 0.00025 -0.00001 0.00063 0.00062 2.06048 R20 1.84226 -0.01119 0.01825 -0.05992 -0.04167 1.80059 A1 1.91461 -0.00112 -0.00051 -0.00511 -0.00561 1.90900 A2 1.93618 0.00041 -0.00329 0.00894 0.00570 1.94188 A3 1.94359 0.00086 -0.00424 0.01196 0.00777 1.95136 A4 1.88391 0.00051 0.00344 -0.00265 0.00080 1.88470 A5 1.87784 -0.00002 0.00422 -0.00925 -0.00503 1.87281 A6 1.90582 -0.00066 0.00062 -0.00489 -0.00419 1.90164 A7 2.08498 -0.01251 -0.02242 -0.02071 -0.04331 2.04167 A8 1.89460 0.00309 0.00206 0.01127 0.01335 1.90795 A9 1.88002 0.00396 0.00394 0.00358 0.00689 1.88692 A10 1.84482 0.00584 0.00846 0.01021 0.01923 1.86406 A11 1.86923 0.00197 0.00532 -0.01425 -0.00896 1.86027 A12 1.88191 -0.00179 0.00369 0.01297 0.01698 1.89888 A13 1.93438 -0.00215 -0.00305 -0.02450 -0.02764 1.90674 A14 1.87453 0.00237 0.00464 0.01453 0.01933 1.89386 A15 1.96367 -0.00204 -0.00682 -0.01208 -0.01927 1.94440 A16 1.88754 -0.00010 0.00297 0.00728 0.01034 1.89788 A17 1.91202 0.00139 -0.00018 -0.00036 -0.00099 1.91102 A18 1.88930 0.00068 0.00274 0.01726 0.02001 1.90931 A19 1.90554 0.00149 0.00066 0.00737 0.00799 1.91353 A20 1.93433 0.00126 -0.00305 0.01211 0.00911 1.94344 A21 1.95791 -0.00034 -0.00608 0.00917 0.00315 1.96105 A22 1.88881 -0.00129 0.00281 -0.01141 -0.00865 1.88016 A23 1.88230 -0.00055 0.00364 -0.00933 -0.00571 1.87659 A24 1.89302 -0.00066 0.00226 -0.00932 -0.00694 1.88609 A25 1.92410 -0.00036 -0.00173 -0.00001 -0.00172 1.92238 A26 1.92762 0.00189 -0.00218 0.01592 0.01369 1.94131 A27 1.92892 0.00146 -0.00235 0.01181 0.00943 1.93835 A28 1.89777 -0.00068 0.00165 -0.00598 -0.00432 1.89345 A29 1.89191 -0.00101 0.00241 -0.01336 -0.01092 1.88099 A30 1.89265 -0.00140 0.00231 -0.00932 -0.00709 1.88555 A31 1.91058 0.00044 0.00001 0.00279 0.00278 1.91337 A32 1.95513 -0.00044 -0.00572 0.00762 0.00194 1.95707 A33 1.92747 0.00120 -0.00216 0.01069 0.00856 1.93603 A34 1.88023 -0.00009 0.00391 -0.00842 -0.00451 1.87572 A35 1.89474 -0.00063 0.00204 -0.00573 -0.00371 1.89103 A36 1.89415 -0.00052 0.00212 -0.00788 -0.00568 1.88847 A37 1.86202 0.00441 0.00625 0.01177 0.01802 1.88004 D1 -3.13600 -0.00166 -0.00072 -0.02002 -0.02065 3.12654 D2 -1.02138 -0.00021 -0.00332 -0.01157 -0.01507 -1.03645 D3 1.01193 0.00141 0.00454 0.01153 0.01615 1.02808 D4 -1.05625 -0.00149 0.00116 -0.02099 -0.01971 -1.07596 D5 1.05837 -0.00004 -0.00144 -0.01254 -0.01414 1.04424 D6 3.09168 0.00158 0.00642 0.01056 0.01709 3.10876 D7 1.07034 -0.00145 -0.00298 -0.01270 -0.01561 1.05473 D8 -3.09823 -0.00000 -0.00558 -0.00426 -0.01003 -3.10826 D9 -1.06493 0.00162 0.00228 0.01885 0.02119 -1.04373 D10 -1.07876 0.00151 0.00406 0.06055 0.06431 -1.01445 D11 -3.13716 0.00141 -0.00057 0.05674 0.05606 -3.08110 D12 1.06873 0.00024 -0.00277 0.03317 0.03041 1.09914 D13 3.06513 0.00108 0.00983 0.05113 0.06062 3.12575 D14 1.00673 0.00098 0.00520 0.04732 0.05237 1.05910 D15 -1.07057 -0.00019 0.00300 0.02375 0.02672 -1.04385 D16 1.06181 -0.00050 -0.00188 0.03800 0.03625 1.09807 D17 -0.99658 -0.00060 -0.00651 0.03418 0.02801 -0.96858 D18 -3.07388 -0.00177 -0.00871 0.01061 0.00235 -3.07153 D19 0.97205 0.00475 0.00966 -0.01837 -0.00884 0.96321 D20 -3.05462 -0.00481 -0.01118 -0.02993 -0.04099 -3.09562 D21 -1.06004 -0.00058 0.00165 -0.03545 -0.03379 -1.09383 D22 -3.07893 -0.00148 -0.00806 0.00023 -0.00781 -3.08675 D23 -1.00001 -0.00137 -0.00607 -0.00180 -0.00780 -1.00781 D24 1.11881 -0.00156 -0.00921 0.00121 -0.00801 1.11079 D25 -1.02847 0.00011 -0.00241 0.00828 0.00586 -1.02261 D26 1.05045 0.00022 -0.00042 0.00625 0.00588 1.05632 D27 -3.11392 0.00003 -0.00356 0.00926 0.00566 -3.10826 D28 1.02719 0.00164 0.00257 0.03295 0.03549 1.06268 D29 3.10611 0.00175 0.00456 0.03092 0.03550 -3.14157 D30 -1.05826 0.00156 0.00142 0.03393 0.03529 -1.02297 D31 3.12784 -0.00052 0.00177 -0.02433 -0.02263 3.10521 D32 -1.05770 -0.00038 0.00135 -0.02155 -0.02029 -1.07799 D33 1.03666 0.00004 0.00135 -0.01525 -0.01393 1.02273 D34 1.03929 0.00077 0.00102 -0.00733 -0.00632 1.03297 D35 3.13693 0.00091 0.00060 -0.00455 -0.00398 3.13295 D36 -1.05189 0.00133 0.00060 0.00175 0.00238 -1.04951 D37 -1.03089 -0.00120 -0.00210 -0.02048 -0.02251 -1.05340 D38 1.06675 -0.00106 -0.00251 -0.01770 -0.02017 1.04658 D39 -3.12206 -0.00064 -0.00251 -0.01140 -0.01381 -3.13588 D40 3.09515 0.00182 0.00597 0.01273 0.01870 3.11385 D41 -1.10356 0.00172 0.00725 0.00887 0.01613 -1.08743 D42 1.00997 0.00158 0.00479 0.01145 0.01620 1.02616 D43 -1.02807 -0.00137 -0.00246 -0.02767 -0.03018 -1.05825 D44 1.05640 -0.00148 -0.00118 -0.03153 -0.03275 1.02365 D45 -3.11325 -0.00161 -0.00364 -0.02895 -0.03268 3.13725 D46 1.02650 -0.00033 0.00266 -0.00923 -0.00650 1.02000 D47 3.11097 -0.00043 0.00394 -0.01309 -0.00907 3.10190 D48 -1.05869 -0.00057 0.00148 -0.01051 -0.00900 -1.06768 Item Value Threshold Converged? Maximum Force 0.012505 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.149416 0.001800 NO RMS Displacement 0.053649 0.001200 NO Predicted change in Energy=-1.677734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135603 -0.034155 -0.033007 2 6 0 0.026023 0.020575 1.486087 3 6 0 1.474030 0.029120 2.039381 4 6 0 2.212440 -1.231032 1.549269 5 1 0 3.215233 -1.259863 1.980649 6 1 0 1.691441 -2.142682 1.856312 7 1 0 2.321094 -1.252682 0.463439 8 6 0 1.409632 -0.002018 3.581653 9 1 0 2.418824 -0.034036 3.999933 10 1 0 0.901468 0.877976 3.972915 11 1 0 0.873466 -0.887805 3.934928 12 6 0 2.242717 1.285342 1.584413 13 1 0 3.247842 1.275797 2.012774 14 1 0 2.349492 1.331552 0.498796 15 1 0 1.736981 2.192687 1.915824 16 8 0 -0.620767 1.206231 1.992322 17 1 0 -1.525437 1.193067 1.693522 18 1 0 -0.467994 -0.862266 1.914101 19 1 0 -1.199641 -0.050238 -0.284286 20 1 0 0.309661 0.839314 -0.509651 21 1 0 0.311507 -0.935374 -0.456041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528648 0.000000 3 C 2.624826 1.550139 0.000000 4 C 3.073990 2.520105 1.540599 0.000000 5 H 4.096983 3.472056 2.167191 1.092023 0.000000 6 H 3.369496 2.755061 2.190322 1.093993 1.765438 7 H 2.786867 2.816796 2.200938 1.091467 1.761097 8 C 3.931228 2.511231 1.543930 2.507102 2.721320 9 H 4.773856 3.471008 2.177243 2.735169 2.492875 10 H 4.237323 2.772337 2.187907 3.469960 3.727330 11 H 4.182277 2.745930 2.189641 2.757176 3.072703 12 C 3.164416 2.554024 1.541418 2.516802 2.753336 13 H 4.165200 3.497584 2.168253 2.751561 2.536073 14 H 2.885076 2.844628 2.199128 2.772925 3.108187 15 H 3.501905 2.798235 2.182986 3.475957 3.756266 16 O 2.424025 1.442357 2.403326 3.763457 4.560335 17 H 2.533498 1.955709 3.235922 4.457442 5.345396 18 H 2.141841 1.098480 2.140496 2.730168 3.705222 19 H 1.093424 2.154411 3.543196 4.049505 5.107273 20 H 1.090136 2.175719 2.917144 3.485118 4.364686 21 H 1.091357 2.183392 2.916992 2.778889 3.804520 6 7 8 9 10 6 H 0.000000 7 H 1.768802 0.000000 8 C 2.763813 3.481118 0.000000 9 H 3.093636 3.741849 1.092910 0.000000 10 H 3.772061 4.344130 1.088902 1.770556 0.000000 11 H 2.562117 3.778888 1.094027 1.766714 1.766412 12 C 3.482698 2.775660 2.517995 2.757990 2.769447 13 H 3.759370 3.106848 2.733718 2.520264 3.083161 14 H 3.787636 2.584631 3.487944 3.758669 3.791042 15 H 4.336017 3.784333 2.774685 3.125174 2.580342 16 O 4.071858 4.127746 2.847518 3.848100 2.519464 17 H 4.637028 4.721291 3.688888 4.731015 3.344365 18 H 2.511168 3.167943 2.654474 3.656553 3.023670 19 H 4.161590 3.794804 4.664345 5.607859 4.837354 20 H 4.049617 3.060917 4.319322 5.054468 4.521628 21 H 2.951066 2.232615 4.287191 5.010878 4.822027 11 12 13 14 15 11 H 0.000000 12 C 3.481715 0.000000 13 H 3.743462 1.092638 0.000000 14 H 4.348700 1.091833 1.761326 0.000000 15 H 3.783103 1.090356 1.769968 1.767680 0.000000 16 O 3.223575 2.893474 3.869288 3.326975 2.556936 17 H 3.886986 3.770863 4.784658 4.057292 3.419361 18 H 2.425677 3.474028 4.288180 3.841113 3.767579 19 H 4.775045 4.138314 5.178316 3.888303 4.300575 20 H 4.801572 2.884571 3.896928 2.328126 3.122785 21 H 4.427038 3.581146 4.427909 3.194377 4.176420 16 17 18 19 20 16 O 0.000000 17 H 0.952829 0.000000 18 H 2.075606 2.321903 0.000000 19 H 2.663974 2.358745 2.455118 0.000000 20 H 2.694475 2.889065 3.061813 1.766376 0.000000 21 H 3.383798 3.539102 2.496106 1.759697 1.775498 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.793508 1.042297 -0.010827 2 6 0 -0.844260 -0.072449 -0.450183 3 6 0 0.633766 0.043360 0.002538 4 6 0 1.221041 1.370199 -0.515200 5 1 0 2.277929 1.432907 -0.247675 6 1 0 1.148525 1.439687 -1.604573 7 1 0 0.721369 2.240751 -0.086517 8 6 0 1.429111 -1.126198 -0.616560 9 1 0 2.484699 -1.049511 -0.343970 10 1 0 1.051828 -2.086921 -0.269607 11 1 0 1.364268 -1.111212 -1.708561 12 6 0 0.757599 -0.009520 1.538063 13 1 0 1.810849 0.045872 1.823469 14 1 0 0.242835 0.823377 2.021178 15 1 0 0.344124 -0.939058 1.930332 16 8 0 -1.333193 -1.337037 0.041909 17 1 0 -2.229463 -1.440486 -0.264490 18 1 0 -0.834634 -0.099753 -1.548281 19 1 0 -2.792900 0.845452 -0.408375 20 1 0 -1.867434 1.093241 1.075606 21 1 0 -1.478946 2.015815 -0.390794 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0742498 2.2114555 1.8461795 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3665761202 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.29D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262356/Gau-213301.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999938 -0.006159 0.006478 -0.006568 Ang= -1.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.400027904 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001975558 -0.000904589 0.001693506 2 6 -0.000653619 0.004067198 0.001464927 3 6 0.000572404 -0.000830514 -0.002593459 4 6 -0.000446866 0.000982712 0.001373688 5 1 0.000395860 -0.000748702 0.000170027 6 1 0.000037185 -0.000190242 -0.000116752 7 1 0.000336347 0.000385359 0.000019858 8 6 0.000683068 -0.000049472 -0.002522436 9 1 0.000090965 0.000032066 0.000197775 10 1 -0.000237525 0.000459186 0.000070424 11 1 0.000041965 -0.000040327 -0.000186514 12 6 -0.001203746 -0.001273944 0.001602782 13 1 0.000345572 0.000456843 0.000017764 14 1 -0.000071982 -0.000415516 -0.000369866 15 1 0.000077585 0.000118588 -0.000149176 16 8 0.009114938 -0.003424107 0.002635226 17 1 -0.010193438 0.001217973 -0.002684648 18 1 -0.000507880 -0.000348636 0.000614156 19 1 -0.000273064 0.000014560 -0.000560348 20 1 0.000311886 0.000396574 -0.000402980 21 1 -0.000395214 0.000094992 -0.000273954 ------------------------------------------------------------------- Cartesian Forces: Max 0.010193438 RMS 0.002063389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010502763 RMS 0.001218257 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-03 DEPred=-1.68D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4853D-01 6.2673D-01 Trust test= 9.75D-01 RLast= 2.09D-01 DXMaxT set to 6.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00238 0.00254 Eigenvalues --- 0.00370 0.03680 0.04583 0.04722 0.05020 Eigenvalues --- 0.05240 0.05292 0.05330 0.05411 0.05527 Eigenvalues --- 0.05555 0.05576 0.05621 0.05660 0.07575 Eigenvalues --- 0.14224 0.14628 0.14856 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16354 Eigenvalues --- 0.17603 0.21673 0.27318 0.28519 0.28519 Eigenvalues --- 0.28571 0.29313 0.31711 0.34662 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34820 Eigenvalues --- 0.35069 0.49183 RFO step: Lambda=-6.87780177D-04 EMin= 2.35559378D-03 Quartic linear search produced a step of -0.05990. Iteration 1 RMS(Cart)= 0.03571634 RMS(Int)= 0.00074992 Iteration 2 RMS(Cart)= 0.00082957 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88873 -0.00061 0.00148 -0.00682 -0.00534 2.88339 R2 2.06627 0.00039 -0.00013 0.00136 0.00123 2.06751 R3 2.06006 0.00062 -0.00042 0.00303 0.00261 2.06266 R4 2.06237 -0.00013 -0.00043 0.00113 0.00070 2.06307 R5 2.92934 -0.00031 0.00138 -0.00593 -0.00455 2.92479 R6 2.72566 -0.00135 0.00139 -0.00741 -0.00602 2.71964 R7 2.07583 0.00075 -0.00046 0.00331 0.00285 2.07867 R8 2.91131 -0.00066 0.00057 -0.00400 -0.00343 2.90788 R9 2.91761 -0.00247 -0.00008 -0.00731 -0.00739 2.91021 R10 2.91286 -0.00166 0.00076 -0.00771 -0.00695 2.90590 R11 2.06362 0.00045 -0.00013 0.00154 0.00141 2.06504 R12 2.06735 0.00011 -0.00011 0.00057 0.00046 2.06781 R13 2.06257 0.00001 -0.00044 0.00154 0.00110 2.06367 R14 2.06530 0.00016 -0.00009 0.00065 0.00056 2.06586 R15 2.05773 0.00051 0.00009 0.00096 0.00106 2.05878 R16 2.06741 -0.00005 -0.00014 0.00029 0.00015 2.06756 R17 2.06479 0.00032 -0.00010 0.00111 0.00101 2.06579 R18 2.06327 0.00034 -0.00045 0.00239 0.00194 2.06521 R19 2.06048 0.00002 -0.00004 0.00016 0.00013 2.06060 R20 1.80059 0.01050 0.00250 0.01621 0.01871 1.81929 A1 1.90900 0.00057 0.00034 0.00156 0.00189 1.91089 A2 1.94188 0.00001 -0.00034 0.00141 0.00107 1.94295 A3 1.95136 0.00042 -0.00047 0.00394 0.00348 1.95484 A4 1.88470 -0.00030 -0.00005 -0.00168 -0.00173 1.88297 A5 1.87281 -0.00052 0.00030 -0.00422 -0.00392 1.86890 A6 1.90164 -0.00023 0.00025 -0.00141 -0.00116 1.90048 A7 2.04167 -0.00300 0.00259 -0.02084 -0.01825 2.02342 A8 1.90795 0.00129 -0.00080 0.01062 0.00987 1.91782 A9 1.88692 0.00086 -0.00041 0.00508 0.00466 1.89158 A10 1.86406 0.00123 -0.00115 0.01147 0.01037 1.87442 A11 1.86027 0.00073 0.00054 -0.00023 0.00032 1.86060 A12 1.89888 -0.00111 -0.00102 -0.00611 -0.00715 1.89173 A13 1.90674 0.00067 0.00166 0.00319 0.00486 1.91160 A14 1.89386 -0.00020 -0.00116 -0.00007 -0.00124 1.89262 A15 1.94440 -0.00025 0.00115 -0.00336 -0.00219 1.94221 A16 1.89788 -0.00036 -0.00062 -0.00229 -0.00292 1.89497 A17 1.91102 0.00007 0.00006 0.00296 0.00306 1.91408 A18 1.90931 0.00005 -0.00120 -0.00046 -0.00166 1.90764 A19 1.91353 0.00089 -0.00048 0.00620 0.00572 1.91924 A20 1.94344 0.00018 -0.00055 0.00300 0.00245 1.94589 A21 1.96105 -0.00044 -0.00019 -0.00177 -0.00195 1.95910 A22 1.88016 -0.00052 0.00052 -0.00459 -0.00408 1.87608 A23 1.87659 -0.00027 0.00034 -0.00295 -0.00261 1.87398 A24 1.88609 0.00012 0.00042 -0.00032 0.00010 1.88619 A25 1.92238 0.00029 0.00010 0.00139 0.00149 1.92387 A26 1.94131 -0.00017 -0.00082 0.00177 0.00095 1.94226 A27 1.93835 -0.00027 -0.00056 0.00022 -0.00034 1.93801 A28 1.89345 -0.00004 0.00026 -0.00075 -0.00049 1.89296 A29 1.88099 0.00001 0.00065 -0.00205 -0.00140 1.87959 A30 1.88555 0.00019 0.00042 -0.00075 -0.00032 1.88524 A31 1.91337 0.00074 -0.00017 0.00491 0.00474 1.91811 A32 1.95707 -0.00081 -0.00012 -0.00464 -0.00475 1.95232 A33 1.93603 0.00028 -0.00051 0.00348 0.00297 1.93900 A34 1.87572 -0.00002 0.00027 -0.00146 -0.00119 1.87453 A35 1.89103 -0.00036 0.00022 -0.00155 -0.00134 1.88969 A36 1.88847 0.00015 0.00034 -0.00090 -0.00056 1.88791 A37 1.88004 0.00271 -0.00108 0.01841 0.01733 1.89737 D1 3.12654 -0.00022 0.00124 0.01633 0.01758 -3.13907 D2 -1.03645 0.00030 0.00090 0.02520 0.02608 -1.01037 D3 1.02808 0.00018 -0.00097 0.02674 0.02578 1.05386 D4 -1.07596 -0.00022 0.00118 0.01612 0.01731 -1.05865 D5 1.04424 0.00030 0.00085 0.02499 0.02582 1.07005 D6 3.10876 0.00018 -0.00102 0.02653 0.02551 3.13428 D7 1.05473 -0.00021 0.00093 0.01811 0.01906 1.07379 D8 -3.10826 0.00031 0.00060 0.02698 0.02756 -3.08070 D9 -1.04373 0.00019 -0.00127 0.02852 0.02726 -1.01647 D10 -1.01445 -0.00006 -0.00385 -0.03352 -0.03737 -1.05182 D11 -3.08110 0.00010 -0.00336 -0.03253 -0.03591 -3.11700 D12 1.09914 0.00032 -0.00182 -0.02984 -0.03169 1.06745 D13 3.12575 -0.00068 -0.00363 -0.04235 -0.04595 3.07979 D14 1.05910 -0.00052 -0.00314 -0.04137 -0.04449 1.01461 D15 -1.04385 -0.00030 -0.00160 -0.03867 -0.04028 -1.08413 D16 1.09807 -0.00034 -0.00217 -0.04072 -0.04288 1.05519 D17 -0.96858 -0.00018 -0.00168 -0.03974 -0.04142 -1.01000 D18 -3.07153 0.00004 -0.00014 -0.03705 -0.03720 -3.10873 D19 0.96321 0.00100 0.00053 -0.01574 -0.01527 0.94794 D20 -3.09562 -0.00107 0.00246 -0.02702 -0.02451 -3.12013 D21 -1.09383 -0.00013 0.00202 -0.02438 -0.02235 -1.11619 D22 -3.08675 0.00025 0.00047 0.07535 0.07583 -3.01092 D23 -1.00781 0.00030 0.00047 0.07553 0.07600 -0.93180 D24 1.11079 0.00028 0.00048 0.07602 0.07651 1.18730 D25 -1.02261 0.00019 -0.00035 0.07577 0.07541 -0.94720 D26 1.05632 0.00024 -0.00035 0.07594 0.07559 1.13192 D27 -3.10826 0.00022 -0.00034 0.07644 0.07610 -3.03216 D28 1.06268 0.00008 -0.00213 0.07559 0.07345 1.13613 D29 -3.14157 0.00013 -0.00213 0.07576 0.07363 -3.06794 D30 -1.02297 0.00011 -0.00211 0.07626 0.07414 -0.94883 D31 3.10521 0.00031 0.00136 0.00108 0.00244 3.10765 D32 -1.07799 0.00034 0.00122 0.00221 0.00343 -1.07456 D33 1.02273 0.00028 0.00083 0.00260 0.00344 1.02617 D34 1.03297 -0.00018 0.00038 -0.00140 -0.00102 1.03195 D35 3.13295 -0.00015 0.00024 -0.00027 -0.00002 3.13292 D36 -1.04951 -0.00021 -0.00014 0.00012 -0.00002 -1.04953 D37 -1.05340 -0.00009 0.00135 -0.00335 -0.00201 -1.05541 D38 1.04658 -0.00005 0.00121 -0.00222 -0.00102 1.04556 D39 -3.13588 -0.00011 0.00083 -0.00183 -0.00102 -3.13689 D40 3.11385 -0.00035 -0.00112 -0.03698 -0.03809 3.07576 D41 -1.08743 -0.00040 -0.00097 -0.03850 -0.03946 -1.12689 D42 1.02616 -0.00056 -0.00097 -0.04040 -0.04137 0.98479 D43 -1.05825 0.00038 0.00181 -0.03317 -0.03136 -1.08961 D44 1.02365 0.00033 0.00196 -0.03469 -0.03273 0.99093 D45 3.13725 0.00017 0.00196 -0.03660 -0.03464 3.10261 D46 1.02000 0.00001 0.00039 -0.03447 -0.03408 0.98592 D47 3.10190 -0.00003 0.00054 -0.03598 -0.03545 3.06645 D48 -1.06768 -0.00019 0.00054 -0.03789 -0.03736 -1.10505 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.116353 0.001800 NO RMS Displacement 0.035749 0.001200 NO Predicted change in Energy=-3.805925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123493 -0.009528 -0.024410 2 6 0 0.022566 0.013180 1.494237 3 6 0 1.472843 0.024655 2.034648 4 6 0 2.209055 -1.240025 1.558797 5 1 0 3.186808 -1.306720 2.042220 6 1 0 1.653327 -2.147392 1.814160 7 1 0 2.378164 -1.238727 0.479923 8 6 0 1.419300 0.011255 3.573677 9 1 0 2.431039 -0.015852 3.986895 10 1 0 0.912706 0.895257 3.959459 11 1 0 0.886553 -0.871171 3.940514 12 6 0 2.234130 1.274876 1.563450 13 1 0 3.231213 1.294138 2.011197 14 1 0 2.362823 1.288011 0.478272 15 1 0 1.710860 2.186082 1.854857 16 8 0 -0.646569 1.167782 2.033100 17 1 0 -1.558229 1.168798 1.723713 18 1 0 -0.457848 -0.888252 1.902395 19 1 0 -1.185103 -0.013393 -0.288931 20 1 0 0.332356 0.871305 -0.480196 21 1 0 0.319911 -0.904771 -0.464643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525823 0.000000 3 C 2.605604 1.547733 0.000000 4 C 3.075946 2.520997 1.538785 0.000000 5 H 4.112391 3.472010 2.170321 1.092771 0.000000 6 H 3.332850 2.725767 2.190657 1.094238 1.763606 7 H 2.832591 2.853935 2.198388 1.092048 1.760483 8 C 3.914954 2.504983 1.540019 2.499831 2.684493 9 H 4.755653 3.466256 2.175098 2.728285 2.453424 10 H 4.214683 2.765453 2.185543 3.464553 3.700816 11 H 4.181297 2.740953 2.185993 2.749117 3.014033 12 C 3.119195 2.547093 1.537738 2.515031 2.793108 13 H 4.134887 3.493353 2.168871 2.769739 2.601422 14 H 2.849221 2.852049 2.193272 2.753570 3.139669 15 H 3.423039 2.775227 2.181913 3.474774 3.796471 16 O 2.427553 1.439174 2.408038 3.765247 4.562677 17 H 2.550069 1.971554 3.254711 4.474601 5.361438 18 H 2.143951 1.099986 2.139733 2.711858 3.671265 19 H 1.094077 2.153801 3.530601 4.054508 5.120603 20 H 1.091515 2.175024 2.888245 3.483849 4.387968 21 H 1.091729 2.183634 2.905088 2.788471 3.829494 6 7 8 9 10 6 H 0.000000 7 H 1.769534 0.000000 8 C 2.794714 3.471770 0.000000 9 H 3.141509 3.714441 1.093206 0.000000 10 H 3.795858 4.336890 1.089460 1.770933 0.000000 11 H 2.595778 3.786250 1.094105 1.766115 1.766723 12 C 3.480245 2.740981 2.510318 2.752787 2.762450 13 H 3.791131 3.080242 2.714804 2.501946 3.054554 14 H 3.753662 2.526785 3.478775 3.743682 3.791538 15 H 4.334046 3.750340 2.787332 3.148453 2.594731 16 O 4.040771 4.165652 2.824667 3.832750 2.493285 17 H 4.617293 4.778952 3.691606 4.737051 3.343487 18 H 2.459731 3.192056 2.669453 3.667682 3.048087 19 H 4.127182 3.845706 4.658677 5.599927 4.824445 20 H 4.015166 3.091826 4.284275 5.014620 4.477489 21 H 2.918056 2.289135 4.284366 5.006319 4.812918 11 12 13 14 15 11 H 0.000000 12 C 3.474466 0.000000 13 H 3.729378 1.093171 0.000000 14 H 4.339190 1.092862 1.761817 0.000000 15 H 3.791602 1.090424 1.769598 1.768211 0.000000 16 O 3.185282 2.920697 3.879902 3.389453 2.574137 17 H 3.879773 3.797226 4.799699 4.115822 3.426224 18 H 2.441646 3.469978 4.287637 3.836722 3.762589 19 H 4.787040 4.096598 5.148211 3.856169 4.221389 20 H 4.783935 2.820656 3.845672 2.283659 3.013533 21 H 4.441579 3.539528 4.409156 3.141794 4.107090 16 17 18 19 20 16 O 0.000000 17 H 0.962728 0.000000 18 H 2.068809 2.339705 0.000000 19 H 2.660268 2.363797 2.469046 0.000000 20 H 2.713457 2.918909 3.065485 1.766906 0.000000 21 H 3.386485 3.551901 2.491596 1.757981 1.776187 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.765356 1.062254 -0.012375 2 6 0 -0.844415 -0.072635 -0.450588 3 6 0 0.630985 0.039282 0.003449 4 6 0 1.248420 1.328023 -0.567322 5 1 0 2.321907 1.349254 -0.364042 6 1 0 1.117826 1.388851 -1.652035 7 1 0 0.814614 2.226334 -0.123004 8 6 0 1.406386 -1.166797 -0.558498 9 1 0 2.462233 -1.098826 -0.283419 10 1 0 1.009593 -2.105868 -0.174279 11 1 0 1.348579 -1.196650 -1.650667 12 6 0 0.743969 0.046352 1.537014 13 1 0 1.796372 0.058395 1.832522 14 1 0 0.271142 0.928534 1.975804 15 1 0 0.277701 -0.839652 1.969004 16 8 0 -1.350239 -1.329053 0.036007 17 1 0 -2.263330 -1.427124 -0.252943 18 1 0 -0.833331 -0.105425 -1.550029 19 1 0 -2.776770 0.876404 -0.385879 20 1 0 -1.817563 1.133420 1.075566 21 1 0 -1.446992 2.025906 -0.414731 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0778664 2.2231013 1.8526029 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7726106870 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.29D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262356/Gau-213301.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.014528 0.000908 0.008057 Ang= 1.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.400323686 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216236 -0.000089358 -0.000515011 2 6 -0.002023379 0.000302186 0.000754200 3 6 0.000527884 0.000229544 0.000188577 4 6 0.000036054 -0.000097379 -0.000181319 5 1 -0.000008521 0.000040221 -0.000075065 6 1 0.000009987 0.000043702 0.000060432 7 1 -0.000177234 0.000014556 0.000045995 8 6 0.000390157 -0.000004059 0.000063003 9 1 -0.000038856 0.000058263 0.000039722 10 1 -0.000098787 0.000023528 0.000039409 11 1 -0.000105784 0.000005267 -0.000026932 12 6 0.000504599 -0.000080010 -0.000095912 13 1 0.000019445 0.000254743 -0.000110359 14 1 0.000142379 0.000000859 0.000348175 15 1 -0.000042537 0.000101329 0.000213205 16 8 0.001065354 -0.000455465 0.000014903 17 1 0.000157020 -0.000198267 -0.000325662 18 1 0.000132198 -0.000096544 -0.000196261 19 1 -0.000035229 0.000038327 -0.000532475 20 1 -0.000301908 -0.000328536 0.000015782 21 1 0.000063394 0.000237090 0.000275590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023379 RMS 0.000366546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266474 RMS 0.000271787 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.96D-04 DEPred=-3.81D-04 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.0540D+00 8.7580D-01 Trust test= 7.77D-01 RLast= 2.92D-01 DXMaxT set to 8.76D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00240 0.00331 Eigenvalues --- 0.00376 0.03703 0.04562 0.04769 0.05020 Eigenvalues --- 0.05232 0.05275 0.05349 0.05409 0.05519 Eigenvalues --- 0.05527 0.05544 0.05605 0.05723 0.07464 Eigenvalues --- 0.13500 0.14421 0.14772 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.16194 0.16531 Eigenvalues --- 0.17477 0.20978 0.26895 0.28519 0.28521 Eigenvalues --- 0.28620 0.29380 0.32527 0.34698 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34840 Eigenvalues --- 0.35842 0.47216 RFO step: Lambda=-5.93535392D-05 EMin= 2.32835411D-03 Quartic linear search produced a step of -0.13224. Iteration 1 RMS(Cart)= 0.01866092 RMS(Int)= 0.00011497 Iteration 2 RMS(Cart)= 0.00018593 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88339 0.00080 0.00071 0.00132 0.00203 2.88541 R2 2.06751 0.00016 -0.00016 0.00069 0.00053 2.06803 R3 2.06266 -0.00040 -0.00034 -0.00041 -0.00076 2.06191 R4 2.06307 -0.00028 -0.00009 -0.00059 -0.00068 2.06239 R5 2.92479 0.00127 0.00060 0.00297 0.00357 2.92837 R6 2.71964 -0.00121 0.00080 -0.00464 -0.00385 2.71579 R7 2.07867 -0.00005 -0.00038 0.00052 0.00015 2.07882 R8 2.90788 -0.00002 0.00045 -0.00079 -0.00034 2.90754 R9 2.91021 0.00011 0.00098 -0.00149 -0.00051 2.90970 R10 2.90590 0.00042 0.00092 -0.00029 0.00063 2.90653 R11 2.06504 -0.00004 -0.00019 0.00023 0.00004 2.06508 R12 2.06781 -0.00003 -0.00006 0.00005 -0.00001 2.06780 R13 2.06367 -0.00007 -0.00014 0.00001 -0.00014 2.06353 R14 2.06586 -0.00002 -0.00007 0.00008 0.00000 2.06586 R15 2.05878 0.00008 -0.00014 0.00047 0.00033 2.05911 R16 2.06756 0.00004 -0.00002 0.00012 0.00010 2.06766 R17 2.06579 -0.00002 -0.00013 0.00018 0.00005 2.06584 R18 2.06521 -0.00033 -0.00026 -0.00041 -0.00066 2.06455 R19 2.06060 0.00016 -0.00002 0.00042 0.00040 2.06101 R20 1.81929 -0.00004 -0.00247 0.00453 0.00206 1.82135 A1 1.91089 0.00078 -0.00025 0.00532 0.00507 1.91596 A2 1.94295 0.00017 -0.00014 0.00081 0.00067 1.94362 A3 1.95484 -0.00045 -0.00046 -0.00191 -0.00237 1.95247 A4 1.88297 -0.00041 0.00023 -0.00197 -0.00174 1.88123 A5 1.86890 -0.00012 0.00052 -0.00102 -0.00050 1.86840 A6 1.90048 0.00002 0.00015 -0.00134 -0.00119 1.89929 A7 2.02342 0.00018 0.00241 -0.00389 -0.00147 2.02195 A8 1.91782 0.00023 -0.00130 0.00316 0.00185 1.91966 A9 1.89158 -0.00028 -0.00062 -0.00085 -0.00146 1.89012 A10 1.87442 -0.00045 -0.00137 -0.00018 -0.00156 1.87287 A11 1.86060 0.00008 -0.00004 0.00013 0.00009 1.86069 A12 1.89173 0.00025 0.00095 0.00189 0.00283 1.89457 A13 1.91160 -0.00035 -0.00064 -0.00062 -0.00126 1.91033 A14 1.89262 0.00004 0.00016 -0.00029 -0.00012 1.89250 A15 1.94221 0.00038 0.00029 0.00282 0.00311 1.94532 A16 1.89497 0.00022 0.00039 -0.00038 0.00000 1.89497 A17 1.91408 0.00004 -0.00040 0.00097 0.00057 1.91465 A18 1.90764 -0.00034 0.00022 -0.00259 -0.00237 1.90527 A19 1.91924 0.00005 -0.00076 0.00181 0.00105 1.92030 A20 1.94589 -0.00005 -0.00032 0.00017 -0.00016 1.94574 A21 1.95910 -0.00012 0.00026 -0.00121 -0.00095 1.95815 A22 1.87608 0.00002 0.00054 -0.00062 -0.00007 1.87601 A23 1.87398 0.00006 0.00034 -0.00008 0.00026 1.87425 A24 1.88619 0.00005 -0.00001 -0.00009 -0.00010 1.88608 A25 1.92387 0.00011 -0.00020 0.00130 0.00110 1.92497 A26 1.94226 -0.00000 -0.00013 -0.00010 -0.00023 1.94204 A27 1.93801 -0.00008 0.00005 -0.00066 -0.00062 1.93739 A28 1.89296 -0.00003 0.00007 -0.00009 -0.00003 1.89293 A29 1.87959 0.00004 0.00018 0.00033 0.00052 1.88010 A30 1.88524 -0.00003 0.00004 -0.00079 -0.00075 1.88449 A31 1.91811 0.00036 -0.00063 0.00287 0.00224 1.92035 A32 1.95232 0.00012 0.00063 -0.00022 0.00041 1.95273 A33 1.93900 -0.00018 -0.00039 -0.00034 -0.00073 1.93827 A34 1.87453 -0.00023 0.00016 -0.00137 -0.00121 1.87332 A35 1.88969 -0.00016 0.00018 -0.00170 -0.00152 1.88817 A36 1.88791 0.00008 0.00007 0.00065 0.00072 1.88863 A37 1.89737 -0.00065 -0.00229 0.00054 -0.00175 1.89562 D1 -3.13907 0.00005 -0.00232 -0.00924 -0.01156 3.13255 D2 -1.01037 -0.00023 -0.00345 -0.00979 -0.01324 -1.02361 D3 1.05386 0.00004 -0.00341 -0.00621 -0.00962 1.04424 D4 -1.05865 0.00015 -0.00229 -0.00774 -0.01003 -1.06868 D5 1.07005 -0.00014 -0.00341 -0.00830 -0.01171 1.05835 D6 3.13428 0.00014 -0.00337 -0.00471 -0.00809 3.12619 D7 1.07379 -0.00003 -0.00252 -0.01025 -0.01277 1.06101 D8 -3.08070 -0.00031 -0.00364 -0.01081 -0.01445 -3.09514 D9 -1.01647 -0.00004 -0.00360 -0.00722 -0.01083 -1.02730 D10 -1.05182 0.00018 0.00494 0.02082 0.02577 -1.02605 D11 -3.11700 0.00009 0.00475 0.02180 0.02656 -3.09045 D12 1.06745 0.00025 0.00419 0.02347 0.02766 1.09511 D13 3.07979 0.00011 0.00608 0.01952 0.02560 3.10539 D14 1.01461 0.00002 0.00588 0.02050 0.02638 1.04099 D15 -1.08413 0.00018 0.00533 0.02217 0.02749 -1.05664 D16 1.05519 -0.00000 0.00567 0.01737 0.02303 1.07822 D17 -1.01000 -0.00009 0.00548 0.01835 0.02382 -0.98617 D18 -3.10873 0.00007 0.00492 0.02001 0.02493 -3.08380 D19 0.94794 -0.00016 0.00202 -0.02939 -0.02736 0.92058 D20 -3.12013 -0.00009 0.00324 -0.03229 -0.02906 3.13400 D21 -1.11619 -0.00010 0.00296 -0.03129 -0.02833 -1.14452 D22 -3.01092 0.00004 -0.01003 -0.00010 -0.01013 -3.02105 D23 -0.93180 0.00007 -0.01005 0.00042 -0.00963 -0.94144 D24 1.18730 0.00001 -0.01012 -0.00044 -0.01055 1.17675 D25 -0.94720 0.00002 -0.00997 -0.00102 -0.01100 -0.95820 D26 1.13192 0.00005 -0.01000 -0.00051 -0.01050 1.12142 D27 -3.03216 -0.00001 -0.01006 -0.00136 -0.01142 -3.04358 D28 1.13613 -0.00024 -0.00971 -0.00383 -0.01354 1.12259 D29 -3.06794 -0.00021 -0.00974 -0.00331 -0.01305 -3.08099 D30 -0.94883 -0.00027 -0.00980 -0.00416 -0.01397 -0.96280 D31 3.10765 -0.00017 -0.00032 0.00220 0.00188 3.10953 D32 -1.07456 -0.00014 -0.00045 0.00289 0.00244 -1.07212 D33 1.02617 -0.00023 -0.00045 0.00137 0.00092 1.02709 D34 1.03195 0.00010 0.00013 0.00333 0.00346 1.03541 D35 3.13292 0.00013 0.00000 0.00401 0.00402 3.13694 D36 -1.04953 0.00004 0.00000 0.00249 0.00250 -1.04703 D37 -1.05541 0.00012 0.00027 0.00389 0.00416 -1.05125 D38 1.04556 0.00015 0.00014 0.00458 0.00472 1.05028 D39 -3.13689 0.00006 0.00013 0.00306 0.00320 -3.13369 D40 3.07576 0.00003 0.00504 -0.01148 -0.00645 3.06931 D41 -1.12689 0.00006 0.00522 -0.01144 -0.00623 -1.13312 D42 0.98479 0.00011 0.00547 -0.01101 -0.00554 0.97926 D43 -1.08961 -0.00012 0.00415 -0.00976 -0.00561 -1.09522 D44 0.99093 -0.00010 0.00433 -0.00972 -0.00539 0.98554 D45 3.10261 -0.00004 0.00458 -0.00928 -0.00470 3.09791 D46 0.98592 -0.00004 0.00451 -0.01120 -0.00670 0.97923 D47 3.06645 -0.00001 0.00469 -0.01116 -0.00647 3.05998 D48 -1.10505 0.00005 0.00494 -0.01073 -0.00579 -1.11083 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.065927 0.001800 NO RMS Displacement 0.018665 0.001200 NO Predicted change in Energy=-3.663612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128365 -0.028421 -0.020913 2 6 0 0.019057 0.018976 1.498110 3 6 0 1.472330 0.027770 2.035935 4 6 0 2.206754 -1.233320 1.548516 5 1 0 3.190284 -1.299401 2.020208 6 1 0 1.656206 -2.142868 1.807285 7 1 0 2.362883 -1.227935 0.467773 8 6 0 1.422152 0.002201 3.574653 9 1 0 2.434401 -0.025152 3.986609 10 1 0 0.913187 0.881610 3.968222 11 1 0 0.891814 -0.884376 3.935078 12 6 0 2.234779 1.282026 1.576396 13 1 0 3.230338 1.301260 2.027587 14 1 0 2.368290 1.302999 0.492276 15 1 0 1.709198 2.190567 1.872721 16 8 0 -0.636716 1.186825 2.019121 17 1 0 -1.542387 1.203686 1.689852 18 1 0 -0.467069 -0.873001 1.920246 19 1 0 -1.189110 -0.040225 -0.289791 20 1 0 0.325103 0.845239 -0.491673 21 1 0 0.319282 -0.928950 -0.444877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526896 0.000000 3 C 2.606915 1.549624 0.000000 4 C 3.060665 2.521270 1.538605 0.000000 5 H 4.098171 3.473815 2.170944 1.092791 0.000000 6 H 3.316306 2.729361 2.190379 1.094231 1.763567 7 H 2.807841 2.847789 2.197501 1.091976 1.760611 8 C 3.915755 2.506190 1.539749 2.499469 2.690123 9 H 4.756891 3.468207 2.175663 2.730529 2.462073 10 H 4.222106 2.764970 2.185273 3.464278 3.706311 11 H 4.174122 2.741635 2.185350 2.747090 3.020255 12 C 3.138967 2.551637 1.538071 2.515657 2.788141 13 H 4.152745 3.498132 2.170815 2.775127 2.600980 14 H 2.875644 2.859950 2.193590 2.752209 3.127737 15 H 3.447665 2.777178 2.181842 3.475007 3.794107 16 O 2.428370 1.437137 2.406609 3.763495 4.563689 17 H 2.538555 1.969368 3.254393 4.473816 5.364025 18 H 2.143859 1.100063 2.141505 2.723480 3.683483 19 H 1.094356 2.158648 3.535094 4.041626 5.108886 20 H 1.091115 2.176147 2.893646 3.467476 4.372447 21 H 1.091369 2.182635 2.898148 2.762030 3.802175 6 7 8 9 10 6 H 0.000000 7 H 1.769402 0.000000 8 C 2.789210 3.471443 0.000000 9 H 3.136839 3.719409 1.093208 0.000000 10 H 3.790671 4.336466 1.089634 1.771058 0.000000 11 H 2.587586 3.782100 1.094159 1.766492 1.766426 12 C 3.481085 2.746882 2.508256 2.749125 2.761842 13 H 3.793210 3.095533 2.711182 2.496127 3.051452 14 H 3.756369 2.531059 3.476824 3.738812 3.791714 15 H 4.334252 3.753310 2.787098 3.147039 2.595791 16 O 4.048360 4.151547 2.839358 3.843391 2.508854 17 H 4.630789 4.759978 3.712753 4.753944 3.365197 18 H 2.476614 3.200670 2.659361 3.661589 3.029517 19 H 4.112743 3.821154 4.664163 5.605145 4.837366 20 H 3.998228 3.061231 4.295258 5.026105 4.498648 21 H 2.886727 2.258014 4.270830 4.992859 4.806900 11 12 13 14 15 11 H 0.000000 12 C 3.472785 0.000000 13 H 3.726154 1.093198 0.000000 14 H 4.337912 1.092511 1.760770 0.000000 15 H 3.791663 1.090637 1.768818 1.768560 0.000000 16 O 3.208921 2.906983 3.868756 3.372657 2.555825 17 H 3.914892 3.779682 4.785655 4.091143 3.402967 18 H 2.430276 3.473091 4.290659 3.848810 3.758171 19 H 4.784596 4.117526 5.167335 3.882136 4.248892 20 H 4.786320 2.848606 3.872340 2.313507 3.052210 21 H 4.417441 3.555712 4.422801 3.171480 4.127288 16 17 18 19 20 16 O 0.000000 17 H 0.963817 0.000000 18 H 2.069164 2.349897 0.000000 19 H 2.672427 2.364552 2.469640 0.000000 20 H 2.710326 2.893969 3.065492 1.765686 0.000000 21 H 3.385516 3.545562 2.493047 1.757592 1.774816 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.769462 1.057853 -0.007578 2 6 0 -0.846377 -0.074691 -0.451051 3 6 0 0.630663 0.040362 0.003318 4 6 0 1.231357 1.351144 -0.533639 5 1 0 2.303350 1.384935 -0.324161 6 1 0 1.105276 1.435373 -1.617313 7 1 0 0.780546 2.231491 -0.070855 8 6 0 1.417283 -1.140660 -0.594379 9 1 0 2.472928 -1.071286 -0.318873 10 1 0 1.029690 -2.094589 -0.237879 11 1 0 1.357388 -1.138961 -1.686896 12 6 0 0.752294 0.003906 1.536139 13 1 0 1.805656 0.012443 1.828435 14 1 0 0.277932 0.870292 2.002976 15 1 0 0.293112 -0.897229 1.944301 16 8 0 -1.345476 -1.332892 0.031850 17 1 0 -2.267396 -1.420971 -0.235073 18 1 0 -0.835932 -0.101149 -1.550747 19 1 0 -2.780336 0.882188 -0.388223 20 1 0 -1.828907 1.119282 1.080183 21 1 0 -1.444043 2.023838 -0.397528 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0774184 2.2219978 1.8520058 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7311102018 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.28D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262356/Gau-213301.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999942 -0.010323 -0.001147 -0.002860 Ang= -1.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.400347556 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129460 -0.000104953 -0.000266544 2 6 -0.000647883 0.000313716 -0.000055009 3 6 0.000568416 -0.000140143 0.000133643 4 6 0.000206956 -0.000101490 -0.000098621 5 1 -0.000050141 0.000053659 0.000011706 6 1 -0.000030546 0.000013584 0.000023301 7 1 0.000023906 -0.000016387 0.000132661 8 6 -0.000074568 -0.000085011 0.000193864 9 1 -0.000080593 0.000074008 0.000014967 10 1 -0.000050267 0.000096551 0.000038235 11 1 -0.000016339 0.000003073 0.000032403 12 6 0.000003365 0.000106072 -0.000269961 13 1 -0.000039270 -0.000085223 -0.000027111 14 1 -0.000040496 0.000059744 -0.000027972 15 1 0.000003209 -0.000073450 0.000040769 16 8 -0.000772501 -0.000189560 -0.000130178 17 1 0.001020165 -0.000077280 0.000289044 18 1 0.000155875 -0.000030773 -0.000109431 19 1 -0.000026788 0.000046027 -0.000045367 20 1 0.000090136 0.000019879 0.000016423 21 1 -0.000113175 0.000117958 0.000103177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020165 RMS 0.000222583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058716 RMS 0.000150347 Search for a local minimum. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.39D-05 DEPred=-3.66D-05 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4729D+00 3.1897D-01 Trust test= 6.52D-01 RLast= 1.06D-01 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00237 0.00281 0.00304 Eigenvalues --- 0.00545 0.03718 0.04424 0.04915 0.05069 Eigenvalues --- 0.05237 0.05263 0.05344 0.05396 0.05500 Eigenvalues --- 0.05518 0.05535 0.05574 0.05618 0.07438 Eigenvalues --- 0.13293 0.14446 0.15193 0.15675 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.16202 0.16463 Eigenvalues --- 0.17275 0.21166 0.26750 0.28416 0.28562 Eigenvalues --- 0.28642 0.29405 0.30808 0.34692 0.34771 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.35011 Eigenvalues --- 0.35184 0.50431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.78000155D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68854 0.31146 Iteration 1 RMS(Cart)= 0.01042504 RMS(Int)= 0.00004794 Iteration 2 RMS(Cart)= 0.00006060 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88541 0.00021 -0.00063 0.00120 0.00057 2.88598 R2 2.06803 0.00004 -0.00016 0.00046 0.00030 2.06833 R3 2.06191 0.00005 0.00024 -0.00023 0.00000 2.06191 R4 2.06239 -0.00018 0.00021 -0.00063 -0.00042 2.06197 R5 2.92837 0.00046 -0.00111 0.00288 0.00177 2.93014 R6 2.71579 -0.00027 0.00120 -0.00369 -0.00249 2.71331 R7 2.07882 -0.00009 -0.00005 0.00012 0.00007 2.07889 R8 2.90754 0.00009 0.00011 -0.00021 -0.00011 2.90743 R9 2.90970 0.00029 0.00016 0.00041 0.00057 2.91027 R10 2.90653 0.00005 -0.00020 0.00025 0.00006 2.90659 R11 2.06508 -0.00004 -0.00001 -0.00001 -0.00002 2.06506 R12 2.06780 0.00001 0.00000 0.00006 0.00007 2.06786 R13 2.06353 -0.00013 0.00004 -0.00017 -0.00012 2.06341 R14 2.06586 -0.00007 -0.00000 -0.00010 -0.00010 2.06577 R15 2.05911 0.00012 -0.00010 0.00040 0.00029 2.05940 R16 2.06766 0.00002 -0.00003 0.00016 0.00013 2.06779 R17 2.06584 -0.00005 -0.00002 -0.00002 -0.00003 2.06581 R18 2.06455 0.00002 0.00021 -0.00020 0.00000 2.06455 R19 2.06101 -0.00005 -0.00013 0.00017 0.00004 2.06105 R20 1.82135 -0.00106 -0.00064 -0.00173 -0.00237 1.81898 A1 1.91596 0.00008 -0.00158 0.00353 0.00195 1.91791 A2 1.94362 -0.00007 -0.00021 0.00023 0.00002 1.94364 A3 1.95247 -0.00004 0.00074 -0.00154 -0.00081 1.95167 A4 1.88123 0.00001 0.00054 -0.00096 -0.00042 1.88081 A5 1.86840 -0.00001 0.00016 -0.00039 -0.00023 1.86816 A6 1.89929 0.00004 0.00037 -0.00090 -0.00053 1.89876 A7 2.02195 0.00027 0.00046 -0.00090 -0.00044 2.02150 A8 1.91966 0.00008 -0.00057 0.00178 0.00120 1.92087 A9 1.89012 -0.00008 0.00045 -0.00066 -0.00021 1.88991 A10 1.87287 -0.00029 0.00049 -0.00189 -0.00141 1.87146 A11 1.86069 -0.00004 -0.00003 -0.00047 -0.00049 1.86020 A12 1.89457 0.00005 -0.00088 0.00233 0.00145 1.89602 A13 1.91033 0.00024 0.00039 -0.00003 0.00037 1.91070 A14 1.89250 -0.00017 0.00004 -0.00082 -0.00078 1.89171 A15 1.94532 -0.00013 -0.00097 0.00032 -0.00065 1.94467 A16 1.89497 -0.00002 -0.00000 0.00078 0.00078 1.89575 A17 1.91465 -0.00009 -0.00018 0.00031 0.00013 1.91478 A18 1.90527 0.00016 0.00074 -0.00056 0.00018 1.90545 A19 1.92030 -0.00009 -0.00033 0.00038 0.00006 1.92035 A20 1.94574 -0.00005 0.00005 -0.00008 -0.00003 1.94571 A21 1.95815 0.00008 0.00030 -0.00009 0.00020 1.95835 A22 1.87601 0.00005 0.00002 -0.00017 -0.00014 1.87586 A23 1.87425 0.00001 -0.00008 0.00003 -0.00006 1.87419 A24 1.88608 0.00001 0.00003 -0.00008 -0.00005 1.88603 A25 1.92497 0.00006 -0.00034 0.00097 0.00063 1.92560 A26 1.94204 -0.00004 0.00007 -0.00010 -0.00003 1.94201 A27 1.93739 0.00004 0.00019 0.00013 0.00033 1.93772 A28 1.89293 -0.00004 0.00001 -0.00049 -0.00048 1.89244 A29 1.88010 -0.00001 -0.00016 0.00025 0.00009 1.88019 A30 1.88449 -0.00001 0.00023 -0.00080 -0.00056 1.88392 A31 1.92035 -0.00009 -0.00070 0.00109 0.00040 1.92075 A32 1.95273 0.00008 -0.00013 0.00071 0.00059 1.95332 A33 1.93827 -0.00008 0.00023 -0.00063 -0.00040 1.93787 A34 1.87332 0.00002 0.00038 -0.00070 -0.00032 1.87299 A35 1.88817 0.00007 0.00047 -0.00086 -0.00039 1.88778 A36 1.88863 0.00000 -0.00022 0.00032 0.00009 1.88872 A37 1.89562 -0.00016 0.00055 -0.00144 -0.00089 1.89473 D1 3.13255 0.00010 0.00360 0.00264 0.00625 3.13880 D2 -1.02361 -0.00003 0.00412 0.00089 0.00501 -1.01860 D3 1.04424 0.00003 0.00300 0.00433 0.00733 1.05157 D4 -1.06868 0.00011 0.00312 0.00389 0.00701 -1.06167 D5 1.05835 -0.00001 0.00365 0.00213 0.00578 1.06412 D6 3.12619 0.00005 0.00252 0.00558 0.00810 3.13428 D7 1.06101 0.00008 0.00398 0.00179 0.00577 1.06678 D8 -3.09514 -0.00004 0.00450 0.00003 0.00453 -3.09061 D9 -1.02730 0.00002 0.00337 0.00348 0.00685 -1.02045 D10 -1.02605 -0.00008 -0.00803 -0.00912 -0.01715 -1.04320 D11 -3.09045 -0.00009 -0.00827 -0.00956 -0.01783 -3.10828 D12 1.09511 -0.00011 -0.00862 -0.00854 -0.01715 1.07796 D13 3.10539 -0.00014 -0.00797 -0.00934 -0.01731 3.08808 D14 1.04099 -0.00015 -0.00822 -0.00978 -0.01800 1.02300 D15 -1.05664 -0.00016 -0.00856 -0.00876 -0.01732 -1.07395 D16 1.07822 -0.00004 -0.00717 -0.01088 -0.01806 1.06017 D17 -0.98617 -0.00005 -0.00742 -0.01132 -0.01874 -1.00492 D18 -3.08380 -0.00007 -0.00776 -0.01030 -0.01806 -3.10187 D19 0.92058 -0.00009 0.00852 -0.02174 -0.01322 0.90736 D20 3.13400 0.00010 0.00905 -0.02299 -0.01394 3.12005 D21 -1.14452 -0.00007 0.00882 -0.02335 -0.01452 -1.15904 D22 -3.02105 0.00002 0.00315 -0.00648 -0.00332 -3.02437 D23 -0.94144 -0.00001 0.00300 -0.00649 -0.00349 -0.94492 D24 1.17675 0.00002 0.00329 -0.00671 -0.00342 1.17333 D25 -0.95820 -0.00006 0.00342 -0.00703 -0.00360 -0.96180 D26 1.12142 -0.00009 0.00327 -0.00704 -0.00377 1.11765 D27 -3.04358 -0.00005 0.00356 -0.00726 -0.00370 -3.04729 D28 1.12259 0.00008 0.00422 -0.00706 -0.00284 1.11975 D29 -3.08099 0.00005 0.00406 -0.00707 -0.00301 -3.08399 D30 -0.96280 0.00008 0.00435 -0.00729 -0.00294 -0.96574 D31 3.10953 0.00016 -0.00059 0.00503 0.00444 3.11398 D32 -1.07212 0.00012 -0.00076 0.00499 0.00423 -1.06789 D33 1.02709 0.00011 -0.00029 0.00400 0.00372 1.03081 D34 1.03541 -0.00003 -0.00108 0.00509 0.00401 1.03942 D35 3.13694 -0.00006 -0.00125 0.00505 0.00380 3.14074 D36 -1.04703 -0.00008 -0.00078 0.00406 0.00328 -1.04375 D37 -1.05125 -0.00001 -0.00130 0.00458 0.00328 -1.04796 D38 1.05028 -0.00004 -0.00147 0.00454 0.00307 1.05335 D39 -3.13369 -0.00006 -0.00100 0.00356 0.00256 -3.13113 D40 3.06931 -0.00010 0.00201 0.00571 0.00772 3.07703 D41 -1.13312 -0.00008 0.00194 0.00601 0.00795 -1.12517 D42 0.97926 -0.00007 0.00172 0.00647 0.00820 0.98745 D43 -1.09522 0.00007 0.00175 0.00610 0.00784 -1.08737 D44 0.98554 0.00008 0.00168 0.00640 0.00808 0.99362 D45 3.09791 0.00009 0.00146 0.00686 0.00832 3.10623 D46 0.97923 0.00009 0.00209 0.00689 0.00897 0.98820 D47 3.05998 0.00011 0.00202 0.00719 0.00921 3.06919 D48 -1.11083 0.00011 0.00180 0.00765 0.00946 -1.10138 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.030756 0.001800 NO RMS Displacement 0.010423 0.001200 NO Predicted change in Energy=-1.396559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127751 -0.016894 -0.022438 2 6 0 0.018615 0.013799 1.497419 3 6 0 1.472644 0.025062 2.035855 4 6 0 2.207652 -1.237975 1.554572 5 1 0 3.192364 -1.299838 2.024343 6 1 0 1.659002 -2.146671 1.820415 7 1 0 2.361275 -1.239320 0.473524 8 6 0 1.420892 0.007404 3.574932 9 1 0 2.432492 -0.013504 3.988717 10 1 0 0.907907 0.886964 3.963339 11 1 0 0.893287 -0.879063 3.939815 12 6 0 2.234372 1.277588 1.570343 13 1 0 3.232889 1.295828 2.014951 14 1 0 2.361110 1.298053 0.485399 15 1 0 1.712223 2.187101 1.869821 16 8 0 -0.641936 1.170936 2.032476 17 1 0 -1.542725 1.193426 1.693947 18 1 0 -0.461472 -0.886558 1.908632 19 1 0 -1.187927 -0.025545 -0.294303 20 1 0 0.326922 0.861389 -0.483335 21 1 0 0.320572 -0.912675 -0.455093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527197 0.000000 3 C 2.607603 1.550561 0.000000 4 C 3.071173 2.522318 1.538548 0.000000 5 H 4.105901 3.475051 2.170928 1.092781 0.000000 6 H 3.335347 2.731817 2.190335 1.094266 1.763494 7 H 2.817011 2.847231 2.197545 1.091909 1.760514 8 C 3.916626 2.506488 1.540048 2.500363 2.692828 9 H 4.758594 3.469022 2.176342 2.734034 2.467960 10 H 4.216155 2.762973 2.185635 3.465092 3.709522 11 H 4.181543 2.743639 2.185900 2.746954 3.021893 12 C 3.129259 2.551874 1.538101 2.515754 2.786932 13 H 4.143440 3.498999 2.171117 2.771861 2.596000 14 H 2.860317 2.856707 2.194036 2.756468 3.131832 15 H 3.438567 2.780330 2.181600 3.475050 3.791232 16 O 2.428579 1.435820 2.405096 3.761834 4.561430 17 H 2.532390 1.966703 3.251834 4.471740 5.361585 18 H 2.143996 1.100101 2.141970 2.715340 3.678954 19 H 1.094513 2.160453 3.537066 4.051947 5.117313 20 H 1.091116 2.176430 2.891097 3.478152 4.378369 21 H 1.091149 2.182163 2.900248 2.775904 3.813750 6 7 8 9 10 6 H 0.000000 7 H 1.769346 0.000000 8 C 2.788381 3.472373 0.000000 9 H 3.138506 3.723476 1.093156 0.000000 10 H 3.789355 4.337300 1.089789 1.770833 0.000000 11 H 2.585538 3.781527 1.094226 1.766561 1.766245 12 C 3.481255 2.748443 2.508684 2.748582 2.763788 13 H 3.790219 3.092359 2.716047 2.500148 3.060871 14 H 3.760497 2.537400 3.477786 3.741459 3.791683 15 H 4.334380 3.756497 2.782689 3.138657 2.592315 16 O 4.042994 4.154388 2.826347 3.831695 2.492165 17 H 4.628530 4.759085 3.705101 4.746051 3.354051 18 H 2.468213 3.186201 2.668148 3.669332 3.040131 19 H 4.132337 3.828791 4.666690 5.608194 4.832464 20 H 4.016233 3.076874 4.289009 5.019772 4.484541 21 H 2.914116 2.265722 4.277657 5.001616 4.806891 11 12 13 14 15 11 H 0.000000 12 C 3.473334 0.000000 13 H 3.729476 1.093181 0.000000 14 H 4.339047 1.092513 1.760549 0.000000 15 H 3.789050 1.090661 1.768574 1.768639 0.000000 16 O 3.193329 2.915148 3.876877 3.380516 2.569263 17 H 3.908105 3.780056 4.787485 4.087965 3.407786 18 H 2.441543 3.473549 4.292134 3.842536 3.764815 19 H 4.794549 4.109403 5.159680 3.867236 4.241474 20 H 4.786878 2.833582 3.856788 2.295004 3.035443 21 H 4.432195 3.544330 4.411371 3.152085 4.117102 16 17 18 19 20 16 O 0.000000 17 H 0.962563 0.000000 18 H 2.069103 2.354045 0.000000 19 H 2.672746 2.359006 2.474268 0.000000 20 H 2.713634 2.889011 3.065679 1.765546 0.000000 21 H 3.384649 3.539195 2.489874 1.757390 1.774300 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.771210 1.056031 -0.008859 2 6 0 -0.846679 -0.075830 -0.452104 3 6 0 0.630864 0.041394 0.003269 4 6 0 1.237777 1.340778 -0.553859 5 1 0 2.308846 1.375393 -0.339888 6 1 0 1.117219 1.406066 -1.639501 7 1 0 0.787340 2.230479 -0.109106 8 6 0 1.413132 -1.153353 -0.573258 9 1 0 2.467931 -1.087006 -0.293994 10 1 0 1.017963 -2.099636 -0.204437 11 1 0 1.358083 -1.168092 -1.666000 12 6 0 0.748677 0.029702 1.536806 13 1 0 1.801104 0.047116 1.831999 14 1 0 0.269606 0.901115 1.989261 15 1 0 0.292364 -0.867094 1.957609 16 8 0 -1.341966 -1.333982 0.030930 17 1 0 -2.266053 -1.418116 -0.225023 18 1 0 -0.835169 -0.101439 -1.551846 19 1 0 -2.784035 0.877852 -0.383552 20 1 0 -1.825512 1.121976 1.078908 21 1 0 -1.449333 2.020909 -0.403843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0770852 2.2226910 1.8523753 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7544768385 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.28D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262356/Gau-213301.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 0.005834 0.000542 0.000485 Ang= 0.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.400358817 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058678 0.000010405 -0.000180220 2 6 0.000113797 -0.000108807 -0.000101865 3 6 0.000295091 -0.000129255 0.000051706 4 6 0.000115127 -0.000104806 -0.000043127 5 1 -0.000033055 0.000059632 0.000004900 6 1 -0.000032794 0.000060519 0.000001576 7 1 0.000014759 0.000005278 0.000031460 8 6 -0.000103066 -0.000046176 0.000201095 9 1 0.000004463 -0.000011391 -0.000057151 10 1 0.000054282 -0.000028539 -0.000047163 11 1 0.000000740 0.000016185 -0.000025703 12 6 0.000030032 0.000108188 -0.000143778 13 1 -0.000051418 -0.000088047 0.000041392 14 1 0.000004621 0.000017867 0.000032820 15 1 -0.000030861 -0.000023814 -0.000006718 16 8 -0.000159812 0.000182046 0.000123309 17 1 -0.000206929 0.000085247 -0.000059139 18 1 0.000029607 0.000039874 -0.000018014 19 1 0.000016650 -0.000022383 0.000137071 20 1 0.000001318 0.000011608 0.000023588 21 1 -0.000003874 -0.000033631 0.000033959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295091 RMS 0.000087206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408212 RMS 0.000072394 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.13D-05 DEPred=-1.40D-05 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 1.4729D+00 2.0509D-01 Trust test= 8.06D-01 RLast= 6.84D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00241 0.00269 0.00294 Eigenvalues --- 0.00587 0.03689 0.04499 0.04904 0.05081 Eigenvalues --- 0.05241 0.05282 0.05339 0.05422 0.05498 Eigenvalues --- 0.05517 0.05538 0.05566 0.05800 0.07498 Eigenvalues --- 0.14273 0.14468 0.15030 0.15668 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16146 0.16297 0.16995 Eigenvalues --- 0.18009 0.21383 0.27117 0.27593 0.28569 Eigenvalues --- 0.28602 0.29218 0.32317 0.34659 0.34775 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34839 0.35008 Eigenvalues --- 0.35398 0.51185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.35534062D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97667 0.06610 -0.04276 Iteration 1 RMS(Cart)= 0.00208537 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88598 -0.00001 0.00007 0.00009 0.00016 2.88614 R2 2.06833 -0.00005 0.00002 -0.00014 -0.00013 2.06820 R3 2.06191 0.00000 -0.00003 0.00001 -0.00003 2.06188 R4 2.06197 0.00001 -0.00002 -0.00001 -0.00003 2.06194 R5 2.93014 0.00026 0.00011 0.00080 0.00091 2.93105 R6 2.71331 0.00041 -0.00011 0.00126 0.00116 2.71446 R7 2.07889 -0.00005 0.00000 -0.00021 -0.00020 2.07869 R8 2.90743 0.00001 -0.00001 0.00011 0.00010 2.90753 R9 2.91027 0.00007 -0.00004 0.00040 0.00036 2.91063 R10 2.90659 0.00001 0.00003 0.00010 0.00013 2.90672 R11 2.06506 -0.00003 0.00000 -0.00011 -0.00010 2.06495 R12 2.06786 -0.00003 -0.00000 -0.00009 -0.00009 2.06777 R13 2.06341 -0.00003 -0.00000 -0.00011 -0.00011 2.06330 R14 2.06577 -0.00002 0.00000 -0.00008 -0.00007 2.06569 R15 2.05940 -0.00006 0.00001 -0.00013 -0.00013 2.05928 R16 2.06779 -0.00002 0.00000 -0.00006 -0.00006 2.06773 R17 2.06581 -0.00003 0.00000 -0.00011 -0.00010 2.06571 R18 2.06455 -0.00003 -0.00003 -0.00007 -0.00010 2.06445 R19 2.06105 -0.00001 0.00002 -0.00004 -0.00003 2.06102 R20 1.81898 0.00022 0.00014 0.00021 0.00035 1.81933 A1 1.91791 -0.00018 0.00017 -0.00110 -0.00093 1.91698 A2 1.94364 0.00001 0.00003 0.00006 0.00009 1.94373 A3 1.95167 -0.00002 -0.00008 -0.00020 -0.00028 1.95139 A4 1.88081 0.00009 -0.00006 0.00052 0.00046 1.88127 A5 1.86816 0.00008 -0.00002 0.00027 0.00025 1.86841 A6 1.89876 0.00004 -0.00004 0.00049 0.00045 1.89921 A7 2.02150 0.00009 -0.00005 0.00081 0.00075 2.02226 A8 1.92087 -0.00013 0.00005 -0.00022 -0.00017 1.92069 A9 1.88991 -0.00002 -0.00006 -0.00066 -0.00072 1.88919 A10 1.87146 0.00013 -0.00003 0.00097 0.00094 1.87240 A11 1.86020 -0.00007 0.00002 -0.00057 -0.00055 1.85964 A12 1.89602 -0.00000 0.00009 -0.00040 -0.00031 1.89571 A13 1.91070 0.00007 -0.00006 0.00062 0.00055 1.91125 A14 1.89171 -0.00004 0.00001 -0.00045 -0.00044 1.89128 A15 1.94467 -0.00001 0.00015 -0.00019 -0.00005 1.94463 A16 1.89575 -0.00003 -0.00002 -0.00021 -0.00023 1.89552 A17 1.91478 -0.00003 0.00002 -0.00009 -0.00007 1.91471 A18 1.90545 0.00005 -0.00011 0.00033 0.00022 1.90567 A19 1.92035 -0.00008 0.00004 -0.00057 -0.00053 1.91982 A20 1.94571 -0.00007 -0.00001 -0.00043 -0.00044 1.94527 A21 1.95835 0.00004 -0.00005 0.00021 0.00017 1.95852 A22 1.87586 0.00007 0.00000 0.00042 0.00042 1.87628 A23 1.87419 0.00002 0.00001 0.00015 0.00016 1.87435 A24 1.88603 0.00003 -0.00000 0.00028 0.00027 1.88631 A25 1.92560 -0.00007 0.00003 -0.00044 -0.00040 1.92520 A26 1.94201 -0.00002 -0.00001 -0.00018 -0.00019 1.94182 A27 1.93772 -0.00001 -0.00003 0.00004 0.00001 1.93772 A28 1.89244 0.00004 0.00001 0.00008 0.00009 1.89254 A29 1.88019 0.00004 0.00002 0.00023 0.00025 1.88044 A30 1.88392 0.00003 -0.00002 0.00029 0.00027 1.88420 A31 1.92075 -0.00015 0.00009 -0.00100 -0.00091 1.91984 A32 1.95332 0.00006 0.00000 0.00040 0.00041 1.95372 A33 1.93787 -0.00003 -0.00002 -0.00024 -0.00026 1.93761 A34 1.87299 0.00005 -0.00004 0.00035 0.00031 1.87330 A35 1.88778 0.00008 -0.00006 0.00037 0.00032 1.88809 A36 1.88872 -0.00000 0.00003 0.00015 0.00017 1.88890 A37 1.89473 0.00014 -0.00005 0.00049 0.00043 1.89516 D1 3.13880 -0.00008 -0.00064 -0.00021 -0.00085 3.13795 D2 -1.01860 0.00006 -0.00068 0.00150 0.00081 -1.01778 D3 1.05157 -0.00003 -0.00058 0.00049 -0.00009 1.05147 D4 -1.06167 -0.00008 -0.00059 -0.00024 -0.00083 -1.06250 D5 1.06412 0.00006 -0.00064 0.00147 0.00083 1.06495 D6 3.13428 -0.00003 -0.00053 0.00046 -0.00007 3.13421 D7 1.06678 -0.00004 -0.00068 0.00030 -0.00038 1.06641 D8 -3.09061 0.00010 -0.00072 0.00201 0.00128 -3.08933 D9 -1.02045 0.00001 -0.00062 0.00100 0.00038 -1.02007 D10 -1.04320 0.00001 0.00150 0.00046 0.00196 -1.04123 D11 -3.10828 0.00004 0.00155 0.00063 0.00218 -3.10610 D12 1.07796 0.00001 0.00158 0.00064 0.00222 1.08017 D13 3.08808 0.00001 0.00150 -0.00056 0.00094 3.08901 D14 1.02300 0.00004 0.00155 -0.00039 0.00115 1.02415 D15 -1.07395 0.00001 0.00158 -0.00039 0.00119 -1.07276 D16 1.06017 -0.00001 0.00141 -0.00030 0.00111 1.06128 D17 -1.00492 0.00001 0.00146 -0.00013 0.00133 -1.00359 D18 -3.10187 -0.00001 0.00149 -0.00012 0.00137 -3.10050 D19 0.90736 -0.00009 -0.00086 -0.00456 -0.00542 0.90195 D20 3.12005 0.00003 -0.00092 -0.00302 -0.00394 3.11611 D21 -1.15904 0.00001 -0.00087 -0.00338 -0.00426 -1.16330 D22 -3.02437 0.00002 -0.00036 0.00169 0.00133 -3.02304 D23 -0.94492 0.00001 -0.00033 0.00155 0.00122 -0.94370 D24 1.17333 0.00002 -0.00037 0.00175 0.00138 1.17470 D25 -0.96180 -0.00001 -0.00039 0.00137 0.00098 -0.96081 D26 1.11765 -0.00002 -0.00036 0.00124 0.00088 1.11853 D27 -3.04729 -0.00001 -0.00040 0.00143 0.00103 -3.04626 D28 1.11975 0.00001 -0.00051 0.00159 0.00107 1.12082 D29 -3.08399 0.00000 -0.00049 0.00145 0.00097 -3.08302 D30 -0.96574 0.00001 -0.00053 0.00165 0.00112 -0.96462 D31 3.11398 0.00001 -0.00002 -0.00320 -0.00322 3.11075 D32 -1.06789 -0.00001 0.00001 -0.00351 -0.00350 -1.07139 D33 1.03081 0.00001 -0.00005 -0.00323 -0.00328 1.02753 D34 1.03942 -0.00003 0.00005 -0.00356 -0.00350 1.03592 D35 3.14074 -0.00004 0.00008 -0.00387 -0.00378 3.13695 D36 -1.04375 -0.00002 0.00003 -0.00359 -0.00356 -1.04731 D37 -1.04796 -0.00000 0.00010 -0.00351 -0.00341 -1.05138 D38 1.05335 -0.00002 0.00013 -0.00382 -0.00369 1.04966 D39 -3.13113 0.00000 0.00008 -0.00354 -0.00347 -3.13460 D40 3.07703 -0.00004 -0.00046 -0.00083 -0.00128 3.07575 D41 -1.12517 -0.00004 -0.00045 -0.00079 -0.00124 -1.12641 D42 0.98745 -0.00002 -0.00043 -0.00049 -0.00092 0.98653 D43 -1.08737 0.00002 -0.00042 -0.00024 -0.00066 -1.08804 D44 0.99362 0.00001 -0.00042 -0.00020 -0.00062 0.99299 D45 3.10623 0.00004 -0.00040 0.00009 -0.00030 3.10593 D46 0.98820 -0.00001 -0.00050 -0.00036 -0.00085 0.98735 D47 3.06919 -0.00001 -0.00049 -0.00032 -0.00081 3.06838 D48 -1.10138 0.00001 -0.00047 -0.00002 -0.00049 -1.10187 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.008453 0.001800 NO RMS Displacement 0.002085 0.001200 NO Predicted change in Energy=-1.677966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129145 -0.018268 -0.022359 2 6 0 0.018655 0.014326 1.497404 3 6 0 1.473236 0.025274 2.035746 4 6 0 2.208850 -1.237317 1.554059 5 1 0 3.192855 -1.299139 2.025188 6 1 0 1.659635 -2.145980 1.818644 7 1 0 2.363863 -1.237726 0.473269 8 6 0 1.421088 0.006485 3.574987 9 1 0 2.432658 -0.017977 3.988547 10 1 0 0.911061 0.887495 3.963817 11 1 0 0.890560 -0.878553 3.939005 12 6 0 2.234775 1.278279 1.570992 13 1 0 3.232668 1.296100 2.016880 14 1 0 2.362584 1.299333 0.486239 15 1 0 1.711925 2.187340 1.870570 16 8 0 -0.642810 1.172029 2.031749 17 1 0 -1.542630 1.196241 1.690245 18 1 0 -0.461166 -0.885677 1.909417 19 1 0 -1.189761 -0.027364 -0.292214 20 1 0 0.324971 0.859446 -0.484853 21 1 0 0.318539 -0.914838 -0.453997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527281 0.000000 3 C 2.608699 1.551044 0.000000 4 C 3.072034 2.523247 1.538599 0.000000 5 H 4.107159 3.475528 2.170547 1.092726 0.000000 6 H 3.334094 2.731837 2.190028 1.094217 1.763679 7 H 2.819186 2.848945 2.197662 1.091849 1.760525 8 C 3.917235 2.506637 1.540239 2.500352 2.691782 9 H 4.759222 3.469041 2.176188 2.731961 2.464559 10 H 4.218060 2.764417 2.185617 3.464970 3.707592 11 H 4.179987 2.742055 2.186049 2.748558 3.023268 12 C 3.131759 2.552289 1.538167 2.515787 2.786987 13 H 4.145822 3.498954 2.170474 2.771391 2.595558 14 H 2.864167 2.857919 2.194342 2.756531 3.132056 15 H 3.440555 2.780001 2.181463 3.474966 3.791121 16 O 2.428995 1.436432 2.406805 3.763655 4.562789 17 H 2.531005 1.967669 3.253610 4.473741 5.363201 18 H 2.143454 1.099994 2.141892 2.716416 3.679160 19 H 1.094446 2.159801 3.537474 4.052563 5.118113 20 H 1.091102 2.176557 2.892710 3.478875 4.380017 21 H 1.091133 2.182027 2.901027 2.776609 3.815198 6 7 8 9 10 6 H 0.000000 7 H 1.769433 0.000000 8 C 2.788324 3.472396 0.000000 9 H 3.135991 3.721518 1.093116 0.000000 10 H 3.790000 4.337179 1.089722 1.770805 0.000000 11 H 2.587234 3.782981 1.094194 1.766666 1.766341 12 C 3.481044 2.748079 2.509092 2.750275 2.762344 13 H 3.789676 3.091574 2.715258 2.500857 3.057348 14 H 3.760268 2.537093 3.478252 3.742510 3.790788 15 H 4.333946 3.756135 2.783119 3.141450 2.590881 16 O 4.044237 4.156424 2.828383 3.834537 2.495668 17 H 4.630489 4.760873 3.708287 4.749677 3.359323 18 H 2.468683 3.188612 2.667012 3.667410 3.041003 19 H 4.130776 3.831342 4.666146 5.607755 4.833655 20 H 4.014973 3.077857 4.290841 5.022302 4.487198 21 H 2.911897 2.268794 4.277518 5.001005 4.807969 11 12 13 14 15 11 H 0.000000 12 C 3.473662 0.000000 13 H 3.729497 1.093126 0.000000 14 H 4.339543 1.092459 1.760659 0.000000 15 H 3.788504 1.090647 1.768722 1.768696 0.000000 16 O 3.192763 2.916176 3.877492 3.381893 2.569360 17 H 3.909233 3.780177 4.787498 4.087903 3.406893 18 H 2.438532 3.473519 4.291399 3.843600 3.763942 19 H 4.791187 4.111409 5.161526 3.871081 4.242915 20 H 4.786549 2.837123 3.860574 2.299648 3.038907 21 H 4.430236 3.547154 4.414253 3.156694 4.119301 16 17 18 19 20 16 O 0.000000 17 H 0.962750 0.000000 18 H 2.069327 2.356265 0.000000 19 H 2.671798 2.356241 2.472799 0.000000 20 H 2.714332 2.886593 3.065289 1.765773 0.000000 21 H 3.384988 3.538133 2.488879 1.757485 1.774564 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.771315 1.057258 -0.008963 2 6 0 -0.846931 -0.075129 -0.451456 3 6 0 0.631351 0.041209 0.003388 4 6 0 1.238995 1.341055 -0.552001 5 1 0 2.310313 1.373493 -0.339222 6 1 0 1.116856 1.408188 -1.637305 7 1 0 0.790377 2.230433 -0.104916 8 6 0 1.412638 -1.153147 -0.575785 9 1 0 2.468188 -1.085689 -0.299802 10 1 0 1.019411 -2.099530 -0.205343 11 1 0 1.353942 -1.167973 -1.668303 12 6 0 0.749984 0.027090 1.536909 13 1 0 1.802809 0.042589 1.830583 14 1 0 0.272499 0.898304 1.991289 15 1 0 0.292885 -0.869929 1.956347 16 8 0 -1.344013 -1.333524 0.030924 17 1 0 -2.269410 -1.415106 -0.221805 18 1 0 -0.835351 -0.100406 -1.551099 19 1 0 -2.783612 0.878570 -0.384644 20 1 0 -1.826287 1.123526 1.078736 21 1 0 -1.448848 2.021709 -0.404465 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0768525 2.2209395 1.8511443 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6883288556 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.28D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262356/Gau-213301.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000491 -0.000181 0.000310 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.400360396 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030079 0.000055597 0.000007165 2 6 0.000019149 -0.000060340 -0.000068364 3 6 0.000021627 0.000033689 -0.000011344 4 6 -0.000042711 -0.000020379 -0.000010147 5 1 -0.000008365 0.000019998 0.000002094 6 1 0.000000507 0.000002788 -0.000003415 7 1 -0.000002580 0.000001841 -0.000011460 8 6 -0.000052428 0.000000563 0.000030222 9 1 0.000013763 0.000001174 -0.000011393 10 1 0.000003586 -0.000008393 -0.000008615 11 1 0.000011380 0.000013234 -0.000017613 12 6 -0.000026492 0.000022624 0.000004150 13 1 0.000006263 -0.000012183 0.000013058 14 1 -0.000013128 -0.000010114 -0.000004040 15 1 -0.000008417 -0.000005951 -0.000010257 16 8 0.000044837 -0.000016393 0.000041432 17 1 -0.000007644 -0.000002003 -0.000016765 18 1 -0.000013083 0.000009930 0.000030692 19 1 -0.000001390 -0.000015971 0.000051122 20 1 0.000015852 0.000012242 -0.000011095 21 1 0.000009195 -0.000021952 0.000004571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068364 RMS 0.000023169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105631 RMS 0.000018887 Search for a local minimum. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.58D-06 DEPred=-1.68D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.4729D+00 4.5215D-02 Trust test= 9.41D-01 RLast= 1.51D-02 DXMaxT set to 8.76D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00237 0.00250 0.00254 0.00293 Eigenvalues --- 0.00582 0.03873 0.04497 0.04848 0.05081 Eigenvalues --- 0.05247 0.05284 0.05344 0.05420 0.05497 Eigenvalues --- 0.05521 0.05545 0.05555 0.05822 0.07596 Eigenvalues --- 0.13482 0.14459 0.15134 0.15729 0.15941 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16082 0.16284 0.16715 Eigenvalues --- 0.18533 0.21291 0.27293 0.28404 0.28569 Eigenvalues --- 0.28725 0.31395 0.32986 0.34643 0.34783 Eigenvalues --- 0.34800 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34993 0.35025 Eigenvalues --- 0.35419 0.51779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.83716043D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11487 -0.06900 -0.01737 -0.02850 Iteration 1 RMS(Cart)= 0.00057882 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88614 -0.00006 0.00010 -0.00025 -0.00015 2.88600 R2 2.06820 -0.00001 0.00001 -0.00005 -0.00004 2.06817 R3 2.06188 0.00002 -0.00002 0.00008 0.00005 2.06193 R4 2.06194 0.00002 -0.00004 0.00008 0.00004 2.06198 R5 2.93105 -0.00011 0.00029 -0.00049 -0.00020 2.93084 R6 2.71446 -0.00002 -0.00009 0.00008 -0.00001 2.71445 R7 2.07869 0.00001 -0.00002 0.00002 0.00001 2.07869 R8 2.90753 -0.00002 -0.00000 -0.00006 -0.00007 2.90746 R9 2.91063 -0.00001 0.00005 -0.00004 0.00001 2.91064 R10 2.90672 -0.00003 0.00003 -0.00011 -0.00007 2.90664 R11 2.06495 -0.00001 -0.00001 -0.00002 -0.00003 2.06492 R12 2.06777 -0.00000 -0.00001 -0.00001 -0.00002 2.06776 R13 2.06330 0.00001 -0.00002 0.00003 0.00001 2.06331 R14 2.06569 0.00001 -0.00001 0.00003 0.00001 2.06570 R15 2.05928 -0.00001 0.00001 -0.00004 -0.00004 2.05924 R16 2.06773 -0.00002 0.00000 -0.00007 -0.00007 2.06766 R17 2.06571 0.00001 -0.00001 0.00003 0.00002 2.06573 R18 2.06445 0.00000 -0.00003 0.00002 -0.00001 2.06444 R19 2.06102 -0.00000 0.00001 -0.00002 -0.00001 2.06101 R20 1.81933 0.00001 -0.00001 0.00009 0.00008 1.81941 A1 1.91698 -0.00007 0.00013 -0.00062 -0.00050 1.91649 A2 1.94373 0.00002 0.00003 0.00019 0.00022 1.94395 A3 1.95139 -0.00001 -0.00014 -0.00001 -0.00015 1.95124 A4 1.88127 0.00003 -0.00002 0.00029 0.00027 1.88154 A5 1.86841 0.00003 0.00000 0.00004 0.00004 1.86845 A6 1.89921 0.00000 -0.00001 0.00013 0.00012 1.89934 A7 2.02226 -0.00002 0.00002 -0.00005 -0.00003 2.02223 A8 1.92069 0.00003 0.00009 -0.00001 0.00008 1.92077 A9 1.88919 0.00001 -0.00013 0.00038 0.00025 1.88944 A10 1.87240 -0.00003 -0.00000 -0.00024 -0.00024 1.87216 A11 1.85964 0.00001 -0.00008 0.00018 0.00009 1.85974 A12 1.89571 -0.00001 0.00011 -0.00028 -0.00017 1.89554 A13 1.91125 -0.00002 0.00004 -0.00020 -0.00015 1.91110 A14 1.89128 -0.00000 -0.00009 -0.00009 -0.00018 1.89110 A15 1.94463 -0.00001 0.00005 -0.00017 -0.00011 1.94451 A16 1.89552 0.00001 0.00001 0.00015 0.00015 1.89567 A17 1.91471 0.00001 0.00001 0.00018 0.00019 1.91490 A18 1.90567 0.00000 -0.00003 0.00014 0.00011 1.90578 A19 1.91982 -0.00003 -0.00003 -0.00020 -0.00023 1.91960 A20 1.94527 0.00000 -0.00006 0.00006 0.00000 1.94527 A21 1.95852 0.00000 0.00000 0.00002 0.00002 1.95854 A22 1.87628 0.00001 0.00004 0.00007 0.00011 1.87639 A23 1.87435 0.00001 0.00002 0.00003 0.00005 1.87441 A24 1.88631 -0.00000 0.00003 0.00002 0.00005 1.88636 A25 1.92520 -0.00002 0.00001 -0.00015 -0.00014 1.92506 A26 1.94182 -0.00000 -0.00003 0.00001 -0.00002 1.94179 A27 1.93772 -0.00001 -0.00000 -0.00007 -0.00007 1.93765 A28 1.89254 0.00001 -0.00001 0.00008 0.00007 1.89260 A29 1.88044 0.00001 0.00005 0.00005 0.00010 1.88054 A30 1.88420 0.00001 -0.00002 0.00009 0.00008 1.88428 A31 1.91984 -0.00002 -0.00002 -0.00013 -0.00015 1.91969 A32 1.95372 -0.00002 0.00009 -0.00017 -0.00009 1.95363 A33 1.93761 0.00000 -0.00007 0.00004 -0.00003 1.93758 A34 1.87330 0.00002 -0.00001 0.00014 0.00012 1.87342 A35 1.88809 0.00001 -0.00002 0.00017 0.00014 1.88824 A36 1.88890 0.00001 0.00004 -0.00003 0.00001 1.88891 A37 1.89516 -0.00002 -0.00004 -0.00003 -0.00007 1.89509 D1 3.13795 0.00000 -0.00014 -0.00020 -0.00034 3.13762 D2 -1.01778 -0.00002 -0.00005 -0.00056 -0.00062 -1.01840 D3 1.05147 -0.00001 0.00005 -0.00068 -0.00062 1.05085 D4 -1.06250 0.00001 -0.00006 -0.00012 -0.00018 -1.06268 D5 1.06495 -0.00001 0.00003 -0.00049 -0.00046 1.06449 D6 3.13421 -0.00000 0.00013 -0.00060 -0.00047 3.13374 D7 1.06641 0.00002 -0.00014 0.00017 0.00003 1.06643 D8 -3.08933 -0.00000 -0.00006 -0.00019 -0.00025 -3.08958 D9 -1.02007 0.00001 0.00005 -0.00031 -0.00026 -1.02033 D10 -1.04123 -0.00000 0.00017 -0.00078 -0.00061 -1.04184 D11 -3.10610 -0.00001 0.00019 -0.00079 -0.00060 -3.10670 D12 1.08017 -0.00000 0.00026 -0.00080 -0.00055 1.07963 D13 3.08901 -0.00001 0.00004 -0.00055 -0.00050 3.08851 D14 1.02415 -0.00001 0.00006 -0.00056 -0.00050 1.02365 D15 -1.07276 -0.00001 0.00013 -0.00057 -0.00044 -1.07321 D16 1.06128 0.00001 -0.00004 -0.00020 -0.00024 1.06103 D17 -1.00359 0.00001 -0.00003 -0.00021 -0.00024 -1.00382 D18 -3.10050 0.00001 0.00004 -0.00022 -0.00018 -3.10068 D19 0.90195 0.00001 -0.00201 -0.00039 -0.00239 0.89955 D20 3.11611 -0.00001 -0.00192 -0.00062 -0.00254 3.11357 D21 -1.16330 -0.00002 -0.00196 -0.00068 -0.00264 -1.16594 D22 -3.02304 -0.00000 -0.00029 0.00005 -0.00024 -3.02328 D23 -0.94370 -0.00000 -0.00029 0.00004 -0.00025 -0.94395 D24 1.17470 -0.00000 -0.00030 0.00013 -0.00017 1.17453 D25 -0.96081 -0.00001 -0.00037 -0.00009 -0.00046 -0.96127 D26 1.11853 -0.00001 -0.00037 -0.00009 -0.00047 1.11806 D27 -3.04626 -0.00001 -0.00038 -0.00001 -0.00039 -3.04664 D28 1.12082 0.00001 -0.00039 0.00027 -0.00012 1.12070 D29 -3.08302 0.00001 -0.00040 0.00027 -0.00013 -3.08316 D30 -0.96462 0.00001 -0.00040 0.00035 -0.00005 -0.96467 D31 3.11075 -0.00000 -0.00011 0.00020 0.00009 3.11084 D32 -1.07139 -0.00000 -0.00014 0.00020 0.00006 -1.07133 D33 1.02753 -0.00000 -0.00018 0.00028 0.00010 1.02763 D34 1.03592 0.00001 -0.00012 0.00040 0.00029 1.03620 D35 3.13695 0.00001 -0.00015 0.00041 0.00026 3.13722 D36 -1.04731 0.00002 -0.00019 0.00049 0.00030 -1.04701 D37 -1.05138 -0.00001 -0.00012 0.00002 -0.00010 -1.05147 D38 1.04966 -0.00001 -0.00015 0.00003 -0.00012 1.04954 D39 -3.13460 -0.00001 -0.00019 0.00010 -0.00009 -3.13469 D40 3.07575 0.00000 0.00002 -0.00099 -0.00096 3.07479 D41 -1.12641 0.00000 0.00004 -0.00101 -0.00096 -1.12737 D42 0.98653 -0.00000 0.00011 -0.00114 -0.00103 0.98551 D43 -1.08804 -0.00001 0.00012 -0.00123 -0.00110 -1.08914 D44 0.99299 -0.00001 0.00015 -0.00125 -0.00110 0.99189 D45 3.10593 -0.00002 0.00021 -0.00138 -0.00117 3.10477 D46 0.98735 0.00001 0.00012 -0.00086 -0.00074 0.98661 D47 3.06838 0.00001 0.00014 -0.00088 -0.00074 3.06764 D48 -1.10187 0.00000 0.00021 -0.00101 -0.00080 -1.10267 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002037 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.418370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129014 -0.017881 -0.022174 2 6 0 0.018827 0.014032 1.497521 3 6 0 1.473338 0.025125 2.035737 4 6 0 2.208791 -1.237508 1.554028 5 1 0 3.192894 -1.299026 2.024953 6 1 0 1.659685 -2.146128 1.818953 7 1 0 2.363517 -1.238084 0.473191 8 6 0 1.421007 0.006471 3.574979 9 1 0 2.432594 -0.017801 3.988525 10 1 0 0.910826 0.887446 3.963635 11 1 0 0.890585 -0.878614 3.938932 12 6 0 2.234581 1.278199 1.570811 13 1 0 3.232146 1.296595 2.017437 14 1 0 2.363056 1.298629 0.486131 15 1 0 1.711053 2.187158 1.869492 16 8 0 -0.642585 1.171462 2.032507 17 1 0 -1.541775 1.196982 1.689325 18 1 0 -0.460925 -0.886073 1.909401 19 1 0 -1.189751 -0.027478 -0.291455 20 1 0 0.324628 0.860207 -0.484484 21 1 0 0.318928 -0.914205 -0.454112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527203 0.000000 3 C 2.608521 1.550936 0.000000 4 C 3.072008 2.522993 1.538564 0.000000 5 H 4.106961 3.475199 2.170338 1.092709 0.000000 6 H 3.334460 2.731671 2.189991 1.094209 1.763732 7 H 2.819041 2.848617 2.197650 1.091855 1.760552 8 C 3.916972 2.506391 1.540244 2.500467 2.691930 9 H 4.758944 3.468773 2.176097 2.732134 2.464794 10 H 4.217530 2.764097 2.185590 3.465018 3.707692 11 H 4.179809 2.741763 2.185978 2.748499 3.023358 12 C 3.131135 2.552069 1.538129 2.515896 2.786879 13 H 4.145511 3.498672 2.170340 2.771946 2.595928 14 H 2.863911 2.858061 2.194240 2.756119 3.131200 15 H 3.438960 2.779293 2.181405 3.474996 3.791239 16 O 2.428993 1.436425 2.406497 3.763300 4.562266 17 H 2.530023 1.967648 3.253330 4.473455 5.362816 18 H 2.143572 1.099998 2.141873 2.716097 3.678897 19 H 1.094426 2.159357 3.537038 4.052169 5.117633 20 H 1.091129 2.176666 2.892821 3.479370 4.380241 21 H 1.091155 2.181870 2.900750 2.776460 3.814909 6 7 8 9 10 6 H 0.000000 7 H 1.769463 0.000000 8 C 2.788239 3.472510 0.000000 9 H 3.135954 3.721752 1.093123 0.000000 10 H 3.789857 4.337209 1.089703 1.770838 0.000000 11 H 2.586971 3.782870 1.094160 1.766706 1.766348 12 C 3.481105 2.748286 2.509160 2.750303 2.762358 13 H 3.790036 3.092541 2.714881 2.500421 3.056733 14 H 3.759986 2.536746 3.478233 3.742271 3.790920 15 H 4.333885 3.756014 2.783560 3.142096 2.591341 16 O 4.043817 4.156203 2.827514 3.833678 2.494596 17 H 4.630608 4.760235 3.708245 4.749487 3.359099 18 H 2.468382 3.188116 2.666918 3.667303 3.040879 19 H 4.130592 3.830923 4.665461 5.607113 4.832732 20 H 4.015751 3.078480 4.290705 5.022174 4.486662 21 H 2.912402 2.268289 4.277358 5.000815 4.807575 11 12 13 14 15 11 H 0.000000 12 C 3.473639 0.000000 13 H 3.729153 1.093138 0.000000 14 H 4.339400 1.092453 1.760745 0.000000 15 H 3.788761 1.090641 1.768817 1.768694 0.000000 16 O 3.191846 2.915929 3.876781 3.382503 2.568623 17 H 3.909630 3.779088 4.786220 4.087262 3.404967 18 H 2.438367 3.473394 4.291210 3.843629 3.763486 19 H 4.790450 4.110825 5.161137 3.871129 4.241341 20 H 4.786483 2.836701 3.860532 2.299890 3.037133 21 H 4.430225 3.546361 4.413959 3.155812 4.117718 16 17 18 19 20 16 O 0.000000 17 H 0.962791 0.000000 18 H 2.069203 2.357072 0.000000 19 H 2.671637 2.355147 2.472274 0.000000 20 H 2.714337 2.884844 3.065497 1.765953 0.000000 21 H 3.384935 3.537464 2.489007 1.757514 1.774682 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.771229 1.057071 -0.009007 2 6 0 -0.846722 -0.075058 -0.451637 3 6 0 0.631364 0.041309 0.003471 4 6 0 1.239004 1.340962 -0.552277 5 1 0 2.310210 1.373427 -0.339024 6 1 0 1.117248 1.407584 -1.637648 7 1 0 0.790162 2.230493 -0.105710 8 6 0 1.412468 -1.153375 -0.575285 9 1 0 2.467961 -1.085988 -0.299036 10 1 0 1.018938 -2.099547 -0.204683 11 1 0 1.353951 -1.168359 -1.667776 12 6 0 0.749481 0.027556 1.536996 13 1 0 1.802281 0.042083 1.830854 14 1 0 0.272711 0.899426 1.990854 15 1 0 0.291274 -0.868838 1.956546 16 8 0 -1.343484 -1.333635 0.030577 17 1 0 -2.269505 -1.414386 -0.220283 18 1 0 -0.835018 -0.100430 -1.551280 19 1 0 -2.783186 0.878118 -0.385420 20 1 0 -1.826683 1.123103 1.078709 21 1 0 -1.448665 2.021602 -0.404294 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0768537 2.2214330 1.8514963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7062272991 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.28D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262356/Gau-213301.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000095 0.000069 -0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.400360532 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003497 0.000012139 0.000018849 2 6 0.000040723 -0.000004053 -0.000020652 3 6 -0.000032869 0.000010472 -0.000010755 4 6 -0.000008278 0.000006565 0.000012499 5 1 0.000008568 -0.000006017 -0.000002834 6 1 0.000003819 0.000000766 -0.000001387 7 1 -0.000000196 0.000001966 -0.000004590 8 6 0.000007003 0.000000884 0.000004608 9 1 0.000005994 -0.000002707 0.000003189 10 1 0.000004244 -0.000005010 -0.000001842 11 1 0.000004085 0.000000816 -0.000003119 12 6 0.000000505 -0.000001625 0.000014880 13 1 0.000003988 0.000006310 -0.000003444 14 1 -0.000001712 -0.000004709 -0.000006207 15 1 0.000001202 -0.000004311 -0.000000122 16 8 -0.000043684 0.000001502 -0.000004686 17 1 0.000022963 0.000002270 0.000008353 18 1 -0.000008346 -0.000001590 0.000001041 19 1 -0.000006388 -0.000006825 -0.000003776 20 1 0.000003199 -0.000005653 0.000005079 21 1 -0.000001323 -0.000001190 -0.000005086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043684 RMS 0.000011077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024204 RMS 0.000005471 Search for a local minimum. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.35D-07 DEPred=-1.42D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 5.74D-03 DXMaxT set to 8.76D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00237 0.00250 0.00251 0.00294 Eigenvalues --- 0.00589 0.03844 0.04417 0.05034 0.05080 Eigenvalues --- 0.05274 0.05335 0.05416 0.05446 0.05475 Eigenvalues --- 0.05520 0.05542 0.05551 0.05848 0.07767 Eigenvalues --- 0.13903 0.14553 0.15131 0.15700 0.15914 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16062 0.16157 0.16595 0.17348 Eigenvalues --- 0.18776 0.21477 0.27291 0.28361 0.28567 Eigenvalues --- 0.28728 0.30569 0.33299 0.34662 0.34711 Eigenvalues --- 0.34784 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34865 0.34992 0.35206 Eigenvalues --- 0.35502 0.52080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.73757208D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17000 -0.11609 -0.03662 -0.01470 -0.00259 Iteration 1 RMS(Cart)= 0.00021037 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88600 -0.00001 -0.00000 -0.00005 -0.00005 2.88594 R2 2.06817 0.00001 -0.00001 0.00002 0.00002 2.06818 R3 2.06193 -0.00000 0.00001 -0.00001 -0.00001 2.06193 R4 2.06198 0.00000 -0.00000 0.00001 0.00001 2.06199 R5 2.93084 -0.00000 0.00005 -0.00007 -0.00001 2.93083 R6 2.71445 0.00001 0.00001 0.00001 0.00002 2.71447 R7 2.07869 0.00000 -0.00001 0.00002 0.00002 2.07871 R8 2.90746 -0.00000 -0.00001 -0.00001 -0.00002 2.90745 R9 2.91064 0.00000 0.00003 -0.00002 0.00001 2.91065 R10 2.90664 -0.00000 -0.00000 -0.00002 -0.00002 2.90662 R11 2.06492 0.00001 -0.00001 0.00003 0.00002 2.06494 R12 2.06776 -0.00000 -0.00001 -0.00000 -0.00001 2.06775 R13 2.06331 0.00000 -0.00001 0.00002 0.00001 2.06332 R14 2.06570 0.00001 -0.00000 0.00002 0.00002 2.06572 R15 2.05924 -0.00001 -0.00001 -0.00001 -0.00002 2.05922 R16 2.06766 -0.00000 -0.00001 -0.00000 -0.00002 2.06765 R17 2.06573 0.00000 -0.00000 0.00001 0.00001 2.06574 R18 2.06444 0.00001 -0.00001 0.00002 0.00001 2.06445 R19 2.06101 -0.00000 -0.00000 -0.00001 -0.00001 2.06100 R20 1.81941 -0.00002 -0.00000 -0.00004 -0.00005 1.81936 A1 1.91649 0.00001 -0.00009 0.00009 0.00001 1.91649 A2 1.94395 -0.00001 0.00004 -0.00005 -0.00000 1.94394 A3 1.95124 0.00000 -0.00006 0.00006 -0.00000 1.95124 A4 1.88154 0.00000 0.00006 0.00002 0.00007 1.88161 A5 1.86845 -0.00001 0.00002 -0.00006 -0.00005 1.86841 A6 1.89934 -0.00000 0.00003 -0.00006 -0.00002 1.89931 A7 2.02223 -0.00001 0.00002 -0.00003 -0.00000 2.02223 A8 1.92077 -0.00001 0.00003 -0.00004 -0.00001 1.92076 A9 1.88944 0.00000 -0.00000 -0.00002 -0.00003 1.88941 A10 1.87216 0.00001 -0.00002 0.00010 0.00008 1.87223 A11 1.85974 0.00000 -0.00002 0.00007 0.00004 1.85978 A12 1.89554 -0.00001 -0.00001 -0.00008 -0.00009 1.89545 A13 1.91110 -0.00001 0.00001 -0.00007 -0.00006 1.91104 A14 1.89110 0.00001 -0.00007 0.00019 0.00012 1.89121 A15 1.94451 -0.00000 -0.00002 0.00004 0.00001 1.94453 A16 1.89567 -0.00001 0.00003 -0.00009 -0.00006 1.89561 A17 1.91490 0.00000 0.00003 -0.00005 -0.00002 1.91488 A18 1.90578 -0.00000 0.00003 -0.00002 0.00001 1.90579 A19 1.91960 0.00001 -0.00006 0.00012 0.00006 1.91965 A20 1.94527 0.00000 -0.00002 0.00003 0.00001 1.94528 A21 1.95854 -0.00000 0.00001 -0.00004 -0.00003 1.95851 A22 1.87639 -0.00001 0.00004 -0.00005 -0.00001 1.87638 A23 1.87441 -0.00000 0.00002 -0.00004 -0.00002 1.87439 A24 1.88636 0.00000 0.00002 -0.00003 -0.00001 1.88635 A25 1.92506 0.00000 -0.00003 0.00004 0.00000 1.92506 A26 1.94179 0.00000 -0.00002 0.00002 0.00001 1.94180 A27 1.93765 -0.00000 -0.00001 -0.00003 -0.00003 1.93762 A28 1.89260 -0.00000 0.00001 0.00000 0.00001 1.89262 A29 1.88054 -0.00000 0.00003 -0.00004 -0.00001 1.88053 A30 1.88428 0.00000 0.00002 0.00000 0.00002 1.88429 A31 1.91969 0.00001 -0.00006 0.00013 0.00007 1.91976 A32 1.95363 -0.00001 0.00002 -0.00009 -0.00007 1.95356 A33 1.93758 -0.00000 -0.00003 0.00002 -0.00001 1.93757 A34 1.87342 -0.00000 0.00003 -0.00003 -0.00001 1.87342 A35 1.88824 -0.00000 0.00003 -0.00002 0.00001 1.88825 A36 1.88891 0.00000 0.00001 -0.00000 0.00001 1.88892 A37 1.89509 0.00000 -0.00001 0.00003 0.00003 1.89512 D1 3.13762 -0.00000 -0.00002 0.00000 -0.00002 3.13759 D2 -1.01840 0.00000 -0.00001 0.00008 0.00007 -1.01832 D3 1.05085 -0.00000 -0.00001 -0.00005 -0.00006 1.05079 D4 -1.06268 -0.00000 0.00002 0.00005 0.00007 -1.06261 D5 1.06449 0.00001 0.00004 0.00013 0.00017 1.06466 D6 3.13374 -0.00000 0.00003 0.00000 0.00004 3.13378 D7 1.06643 -0.00000 0.00005 -0.00002 0.00003 1.06647 D8 -3.08958 0.00001 0.00007 0.00006 0.00013 -3.08945 D9 -1.02033 -0.00000 0.00007 -0.00007 -0.00000 -1.02033 D10 -1.04184 -0.00000 -0.00023 -0.00001 -0.00023 -1.04208 D11 -3.10670 0.00000 -0.00022 0.00003 -0.00020 -3.10690 D12 1.07963 -0.00000 -0.00020 -0.00009 -0.00029 1.07933 D13 3.08851 -0.00000 -0.00027 -0.00002 -0.00029 3.08822 D14 1.02365 0.00000 -0.00027 0.00002 -0.00025 1.02340 D15 -1.07321 -0.00000 -0.00024 -0.00010 -0.00034 -1.07355 D16 1.06103 -0.00000 -0.00023 -0.00000 -0.00024 1.06080 D17 -1.00382 0.00000 -0.00023 0.00003 -0.00020 -1.00402 D18 -3.10068 -0.00000 -0.00020 -0.00009 -0.00030 -3.10098 D19 0.89955 -0.00000 -0.00100 -0.00001 -0.00101 0.89854 D20 3.11357 -0.00001 -0.00096 -0.00000 -0.00096 3.11261 D21 -1.16594 0.00000 -0.00100 0.00008 -0.00092 -1.16686 D22 -3.02328 -0.00000 -0.00005 -0.00016 -0.00021 -3.02350 D23 -0.94395 -0.00000 -0.00006 -0.00012 -0.00019 -0.94413 D24 1.17453 -0.00001 -0.00004 -0.00017 -0.00021 1.17432 D25 -0.96127 0.00000 -0.00012 -0.00003 -0.00014 -0.96141 D26 1.11806 0.00001 -0.00012 0.00001 -0.00011 1.11795 D27 -3.04664 0.00000 -0.00010 -0.00003 -0.00014 -3.04678 D28 1.12070 -0.00000 -0.00005 -0.00013 -0.00018 1.12052 D29 -3.08316 0.00000 -0.00006 -0.00009 -0.00015 -3.08331 D30 -0.96467 -0.00000 -0.00004 -0.00014 -0.00017 -0.96485 D31 3.11084 -0.00000 -0.00008 -0.00014 -0.00022 3.11062 D32 -1.07133 -0.00000 -0.00010 -0.00010 -0.00019 -1.07152 D33 1.02763 -0.00000 -0.00009 -0.00010 -0.00019 1.02744 D34 1.03620 -0.00000 -0.00006 -0.00012 -0.00018 1.03602 D35 3.13722 0.00000 -0.00008 -0.00007 -0.00015 3.13706 D36 -1.04701 0.00000 -0.00008 -0.00007 -0.00015 -1.04716 D37 -1.05147 0.00000 -0.00013 0.00001 -0.00012 -1.05160 D38 1.04954 0.00000 -0.00015 0.00006 -0.00010 1.04944 D39 -3.13469 0.00000 -0.00015 0.00006 -0.00009 -3.13478 D40 3.07479 0.00001 -0.00012 0.00009 -0.00002 3.07476 D41 -1.12737 0.00001 -0.00011 0.00008 -0.00003 -1.12740 D42 0.98551 0.00000 -0.00010 0.00002 -0.00007 0.98543 D43 -1.08914 0.00000 -0.00010 -0.00000 -0.00010 -1.08924 D44 0.99189 0.00000 -0.00010 -0.00002 -0.00011 0.99178 D45 3.10477 -0.00000 -0.00008 -0.00007 -0.00015 3.10461 D46 0.98661 -0.00001 -0.00003 -0.00015 -0.00018 0.98643 D47 3.06764 -0.00001 -0.00003 -0.00017 -0.00019 3.06745 D48 -1.10267 -0.00001 -0.00001 -0.00022 -0.00023 -1.10290 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.368311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5509 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4364 -DE/DX = 0.0 ! ! R7 R(2,18) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5386 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5402 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5381 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0919 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0931 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0942 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0931 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0925 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0906 -DE/DX = 0.0 ! ! R20 R(16,17) 0.9628 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.8066 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.38 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.7978 -DE/DX = 0.0 ! ! A4 A(19,1,20) 107.8041 -DE/DX = 0.0 ! ! A5 A(19,1,21) 107.0546 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.824 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8652 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.0521 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.2568 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.2666 -DE/DX = 0.0 ! ! A11 A(3,2,18) 106.5551 -DE/DX = 0.0 ! ! A12 A(16,2,18) 108.6064 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.498 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.3518 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.4123 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.6139 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.7158 -DE/DX = 0.0 ! ! A18 A(8,3,12) 109.1931 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9848 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4556 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2162 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5091 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3956 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.0802 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.2977 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.2566 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.0194 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.4382 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.747 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9611 -DE/DX = 0.0 ! ! A31 A(3,12,13) 109.99 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.935 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.0153 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3393 -DE/DX = 0.0 ! ! A35 A(13,12,15) 108.1879 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.2266 -DE/DX = 0.0 ! ! A37 A(2,16,17) 108.5809 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.7721 -DE/DX = 0.0 ! ! D2 D(19,1,2,16) -58.3499 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 60.2092 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -60.887 -DE/DX = 0.0 ! ! D5 D(20,1,2,16) 60.9909 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 179.5501 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 61.1022 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) -177.0199 -DE/DX = 0.0 ! ! D9 D(21,1,2,18) -58.4607 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -59.6933 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -178.0009 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 61.858 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 176.9585 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 58.6509 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -61.4902 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) 60.7928 -DE/DX = 0.0 ! ! D17 D(18,2,3,8) -57.5149 -DE/DX = 0.0 ! ! D18 D(18,2,3,12) -177.6559 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) 51.5406 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 178.3945 -DE/DX = 0.0 ! ! D21 D(18,2,16,17) -66.8035 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -173.2213 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -54.0843 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 67.2958 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -55.0769 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 64.0602 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -174.5598 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 64.2112 -DE/DX = 0.0 ! ! D29 D(12,3,4,6) -176.6518 -DE/DX = 0.0 ! ! D30 D(12,3,4,7) -55.2718 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) 178.238 -DE/DX = 0.0 ! ! D32 D(2,3,8,10) -61.3827 -DE/DX = 0.0 ! ! D33 D(2,3,8,11) 58.8788 -DE/DX = 0.0 ! ! D34 D(4,3,8,9) 59.37 -DE/DX = 0.0 ! ! D35 D(4,3,8,10) 179.7492 -DE/DX = 0.0 ! ! D36 D(4,3,8,11) -59.9893 -DE/DX = 0.0 ! ! D37 D(12,3,8,9) -60.2451 -DE/DX = 0.0 ! ! D38 D(12,3,8,10) 60.1342 -DE/DX = 0.0 ! ! D39 D(12,3,8,11) -179.6043 -DE/DX = 0.0 ! ! D40 D(2,3,12,13) 176.1723 -DE/DX = 0.0 ! ! D41 D(2,3,12,14) -64.5935 -DE/DX = 0.0 ! ! D42 D(2,3,12,15) 56.4654 -DE/DX = 0.0 ! ! D43 D(4,3,12,13) -62.4032 -DE/DX = 0.0 ! ! D44 D(4,3,12,14) 56.8311 -DE/DX = 0.0 ! ! D45 D(4,3,12,15) 177.89 -DE/DX = 0.0 ! ! D46 D(8,3,12,13) 56.5286 -DE/DX = 0.0 ! ! D47 D(8,3,12,14) 175.7629 -DE/DX = 0.0 ! ! D48 D(8,3,12,15) -63.1782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129014 -0.017881 -0.022174 2 6 0 0.018827 0.014032 1.497521 3 6 0 1.473338 0.025125 2.035737 4 6 0 2.208791 -1.237508 1.554028 5 1 0 3.192894 -1.299026 2.024953 6 1 0 1.659685 -2.146128 1.818953 7 1 0 2.363517 -1.238084 0.473191 8 6 0 1.421007 0.006471 3.574979 9 1 0 2.432594 -0.017801 3.988525 10 1 0 0.910826 0.887446 3.963635 11 1 0 0.890585 -0.878614 3.938932 12 6 0 2.234581 1.278199 1.570811 13 1 0 3.232146 1.296595 2.017437 14 1 0 2.363056 1.298629 0.486131 15 1 0 1.711053 2.187158 1.869492 16 8 0 -0.642585 1.171462 2.032507 17 1 0 -1.541775 1.196982 1.689325 18 1 0 -0.460925 -0.886073 1.909401 19 1 0 -1.189751 -0.027478 -0.291455 20 1 0 0.324628 0.860207 -0.484484 21 1 0 0.318928 -0.914205 -0.454112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527203 0.000000 3 C 2.608521 1.550936 0.000000 4 C 3.072008 2.522993 1.538564 0.000000 5 H 4.106961 3.475199 2.170338 1.092709 0.000000 6 H 3.334460 2.731671 2.189991 1.094209 1.763732 7 H 2.819041 2.848617 2.197650 1.091855 1.760552 8 C 3.916972 2.506391 1.540244 2.500467 2.691930 9 H 4.758944 3.468773 2.176097 2.732134 2.464794 10 H 4.217530 2.764097 2.185590 3.465018 3.707692 11 H 4.179809 2.741763 2.185978 2.748499 3.023358 12 C 3.131135 2.552069 1.538129 2.515896 2.786879 13 H 4.145511 3.498672 2.170340 2.771946 2.595928 14 H 2.863911 2.858061 2.194240 2.756119 3.131200 15 H 3.438960 2.779293 2.181405 3.474996 3.791239 16 O 2.428993 1.436425 2.406497 3.763300 4.562266 17 H 2.530023 1.967648 3.253330 4.473455 5.362816 18 H 2.143572 1.099998 2.141873 2.716097 3.678897 19 H 1.094426 2.159357 3.537038 4.052169 5.117633 20 H 1.091129 2.176666 2.892821 3.479370 4.380241 21 H 1.091155 2.181870 2.900750 2.776460 3.814909 6 7 8 9 10 6 H 0.000000 7 H 1.769463 0.000000 8 C 2.788239 3.472510 0.000000 9 H 3.135954 3.721752 1.093123 0.000000 10 H 3.789857 4.337209 1.089703 1.770838 0.000000 11 H 2.586971 3.782870 1.094160 1.766706 1.766348 12 C 3.481105 2.748286 2.509160 2.750303 2.762358 13 H 3.790036 3.092541 2.714881 2.500421 3.056733 14 H 3.759986 2.536746 3.478233 3.742271 3.790920 15 H 4.333885 3.756014 2.783560 3.142096 2.591341 16 O 4.043817 4.156203 2.827514 3.833678 2.494596 17 H 4.630608 4.760235 3.708245 4.749487 3.359099 18 H 2.468382 3.188116 2.666918 3.667303 3.040879 19 H 4.130592 3.830923 4.665461 5.607113 4.832732 20 H 4.015751 3.078480 4.290705 5.022174 4.486662 21 H 2.912402 2.268289 4.277358 5.000815 4.807575 11 12 13 14 15 11 H 0.000000 12 C 3.473639 0.000000 13 H 3.729153 1.093138 0.000000 14 H 4.339400 1.092453 1.760745 0.000000 15 H 3.788761 1.090641 1.768817 1.768694 0.000000 16 O 3.191846 2.915929 3.876781 3.382503 2.568623 17 H 3.909630 3.779088 4.786220 4.087262 3.404967 18 H 2.438367 3.473394 4.291210 3.843629 3.763486 19 H 4.790450 4.110825 5.161137 3.871129 4.241341 20 H 4.786483 2.836701 3.860532 2.299890 3.037133 21 H 4.430225 3.546361 4.413959 3.155812 4.117718 16 17 18 19 20 16 O 0.000000 17 H 0.962791 0.000000 18 H 2.069203 2.357072 0.000000 19 H 2.671637 2.355147 2.472274 0.000000 20 H 2.714337 2.884844 3.065497 1.765953 0.000000 21 H 3.384935 3.537464 2.489007 1.757514 1.774682 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.771229 1.057071 -0.009007 2 6 0 -0.846722 -0.075058 -0.451637 3 6 0 0.631364 0.041309 0.003471 4 6 0 1.239004 1.340962 -0.552277 5 1 0 2.310210 1.373427 -0.339024 6 1 0 1.117248 1.407584 -1.637648 7 1 0 0.790162 2.230493 -0.105710 8 6 0 1.412468 -1.153375 -0.575285 9 1 0 2.467961 -1.085988 -0.299036 10 1 0 1.018938 -2.099547 -0.204683 11 1 0 1.353951 -1.168359 -1.667776 12 6 0 0.749481 0.027556 1.536996 13 1 0 1.802281 0.042083 1.830854 14 1 0 0.272711 0.899426 1.990854 15 1 0 0.291274 -0.868838 1.956546 16 8 0 -1.343484 -1.333635 0.030577 17 1 0 -2.269505 -1.414386 -0.220283 18 1 0 -0.835018 -0.100430 -1.551280 19 1 0 -2.783186 0.878118 -0.385420 20 1 0 -1.826683 1.123103 1.078709 21 1 0 -1.448665 2.021602 -0.404294 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0768537 2.2214330 1.8514963 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12127 -10.22106 -10.18067 -10.16317 -10.15704 Alpha occ. eigenvalues -- -10.14911 -10.14772 -1.02284 -0.82029 -0.73907 Alpha occ. eigenvalues -- -0.68506 -0.68093 -0.63420 -0.53103 -0.51290 Alpha occ. eigenvalues -- -0.46815 -0.45405 -0.43058 -0.42272 -0.40456 Alpha occ. eigenvalues -- -0.38737 -0.38070 -0.37056 -0.36386 -0.35534 Alpha occ. eigenvalues -- -0.32596 -0.32514 -0.31053 -0.27679 Alpha virt. eigenvalues -- -0.00361 0.01383 0.02118 0.02609 0.04561 Alpha virt. eigenvalues -- 0.04735 0.05212 0.05755 0.05991 0.07774 Alpha virt. eigenvalues -- 0.08018 0.08526 0.08933 0.09275 0.09783 Alpha virt. eigenvalues -- 0.10687 0.12315 0.12660 0.12805 0.14866 Alpha virt. eigenvalues -- 0.15802 0.16478 0.17254 0.18101 0.18571 Alpha virt. eigenvalues -- 0.19415 0.20014 0.20731 0.21259 0.21484 Alpha virt. eigenvalues -- 0.21899 0.23390 0.24091 0.24713 0.25165 Alpha virt. eigenvalues -- 0.25524 0.26239 0.26599 0.27360 0.27525 Alpha virt. eigenvalues -- 0.28161 0.29442 0.30218 0.31185 0.32450 Alpha virt. eigenvalues -- 0.33806 0.36087 0.39367 0.40479 0.42610 Alpha virt. eigenvalues -- 0.42849 0.44293 0.45782 0.46433 0.48749 Alpha virt. eigenvalues -- 0.50359 0.51509 0.52124 0.52914 0.53511 Alpha virt. eigenvalues -- 0.55769 0.58761 0.58955 0.59828 0.59907 Alpha virt. eigenvalues -- 0.60933 0.61417 0.63389 0.64187 0.64448 Alpha virt. eigenvalues -- 0.65024 0.65183 0.65640 0.66079 0.68830 Alpha virt. eigenvalues -- 0.70262 0.72338 0.73264 0.75343 0.76237 Alpha virt. eigenvalues -- 0.77153 0.77945 0.83049 0.83474 0.86011 Alpha virt. eigenvalues -- 0.88452 0.89912 0.93346 0.96513 0.97622 Alpha virt. eigenvalues -- 0.99422 1.02985 1.04312 1.06144 1.07563 Alpha virt. eigenvalues -- 1.09201 1.10873 1.12835 1.14949 1.15610 Alpha virt. eigenvalues -- 1.18538 1.19045 1.21131 1.22395 1.23149 Alpha virt. eigenvalues -- 1.24015 1.26803 1.27296 1.29228 1.30423 Alpha virt. eigenvalues -- 1.33201 1.37065 1.37888 1.39930 1.41179 Alpha virt. eigenvalues -- 1.45830 1.47131 1.49298 1.49830 1.50144 Alpha virt. eigenvalues -- 1.53095 1.54134 1.57403 1.59975 1.60782 Alpha virt. eigenvalues -- 1.71551 1.73147 1.79013 1.79508 1.84664 Alpha virt. eigenvalues -- 1.85501 1.86146 1.89929 1.90979 1.92269 Alpha virt. eigenvalues -- 1.94416 1.98773 2.00013 2.01679 2.06324 Alpha virt. eigenvalues -- 2.10693 2.13612 2.18952 2.19903 2.21732 Alpha virt. eigenvalues -- 2.23744 2.24923 2.27365 2.30595 2.31361 Alpha virt. eigenvalues -- 2.32031 2.33745 2.34604 2.37017 2.37341 Alpha virt. eigenvalues -- 2.38514 2.40643 2.41218 2.41993 2.42804 Alpha virt. eigenvalues -- 2.46107 2.46626 2.48257 2.50424 2.51897 Alpha virt. eigenvalues -- 2.53299 2.65169 2.65804 2.69465 2.70001 Alpha virt. eigenvalues -- 2.72102 2.74301 2.75867 2.76393 2.79404 Alpha virt. eigenvalues -- 2.83952 2.89577 2.92544 2.95088 2.98423 Alpha virt. eigenvalues -- 3.01796 3.02909 3.16134 3.17644 3.21530 Alpha virt. eigenvalues -- 3.22289 3.23394 3.25156 3.27833 3.30433 Alpha virt. eigenvalues -- 3.33135 3.33987 3.38006 3.43929 3.45680 Alpha virt. eigenvalues -- 3.48427 3.51471 3.56042 3.57668 3.59641 Alpha virt. eigenvalues -- 3.61090 3.61852 3.64621 3.67200 3.69123 Alpha virt. eigenvalues -- 3.70282 3.71877 3.73787 3.75394 3.81376 Alpha virt. eigenvalues -- 3.83769 3.88777 3.94149 3.96119 3.98959 Alpha virt. eigenvalues -- 4.03323 4.09278 4.22177 4.23321 4.24232 Alpha virt. eigenvalues -- 4.25120 4.25812 4.31571 4.33650 4.38021 Alpha virt. eigenvalues -- 4.42478 4.51133 4.51542 4.57384 5.11144 Alpha virt. eigenvalues -- 5.47197 5.82883 6.92757 7.04409 7.08320 Alpha virt. eigenvalues -- 7.19686 7.36615 23.77581 23.90943 23.99904 Alpha virt. eigenvalues -- 24.04980 24.06868 24.09724 50.01055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248218 0.155576 0.037598 -0.017591 0.004237 -0.012560 2 C 0.155576 5.128897 -0.081614 0.044298 0.018629 -0.000600 3 C 0.037598 -0.081614 5.560402 0.116435 -0.036299 0.002899 4 C -0.017591 0.044298 0.116435 5.434076 0.419907 0.384571 5 H 0.004237 0.018629 -0.036299 0.419907 0.557943 -0.029168 6 H -0.012560 -0.000600 0.002899 0.384571 -0.029168 0.561015 7 H 0.003171 -0.013102 -0.026147 0.402549 -0.028949 -0.032894 8 C -0.109205 0.107901 0.094235 -0.084736 -0.021950 -0.010551 9 H 0.000251 0.029220 -0.051016 -0.013309 0.002827 -0.000049 10 H -0.001196 -0.012185 -0.022224 0.024268 0.000212 -0.000172 11 H 0.001143 -0.031480 0.035511 -0.021746 -0.000081 0.000954 12 C 0.004530 0.001092 0.024199 -0.222128 -0.007850 0.017241 13 H 0.001425 0.027685 -0.031123 -0.011959 0.002095 -0.000041 14 H 0.005035 -0.017809 -0.003972 -0.011979 0.000128 -0.000058 15 H -0.005905 -0.011522 -0.004456 0.020375 -0.000018 -0.000399 16 O -0.004948 0.164465 -0.027877 0.045710 -0.000309 -0.000098 17 H -0.031167 0.048562 -0.026818 -0.011866 0.000035 -0.000029 18 H -0.014736 0.393410 -0.027356 -0.007792 -0.000188 0.001435 19 H 0.393313 -0.027396 0.009568 0.001781 0.000011 -0.000102 20 H 0.447153 -0.070616 0.017525 -0.003410 -0.000100 0.000098 21 H 0.416230 -0.042217 -0.004385 -0.011745 0.000297 -0.000026 7 8 9 10 11 12 1 C 0.003171 -0.109205 0.000251 -0.001196 0.001143 0.004530 2 C -0.013102 0.107901 0.029220 -0.012185 -0.031480 0.001092 3 C -0.026147 0.094235 -0.051016 -0.022224 0.035511 0.024199 4 C 0.402549 -0.084736 -0.013309 0.024268 -0.021746 -0.222128 5 H -0.028949 -0.021950 0.002827 0.000212 -0.000081 -0.007850 6 H -0.032894 -0.010551 -0.000049 -0.000172 0.000954 0.017241 7 H 0.573430 0.023446 0.000101 -0.000401 -0.000038 -0.013844 8 C 0.023446 5.484578 0.419610 0.419984 0.360110 -0.109018 9 H 0.000101 0.419610 0.572871 -0.029500 -0.031136 -0.017145 10 H -0.000401 0.419984 -0.029500 0.527423 -0.028552 -0.018899 11 H -0.000038 0.360110 -0.031136 -0.028552 0.573001 0.028683 12 C -0.013844 -0.109018 -0.017145 -0.018899 0.028683 5.580135 13 H -0.000005 -0.021690 0.002458 -0.000108 0.000039 0.410027 14 H 0.001849 0.024583 0.000078 -0.000019 -0.000502 0.377832 15 H 0.000064 -0.009162 0.000064 0.002015 -0.000165 0.402025 16 O -0.000482 -0.049782 0.000817 -0.008750 0.001454 -0.018695 17 H -0.000001 0.008189 0.000038 -0.000238 -0.000154 0.018901 18 H -0.000461 -0.024557 -0.000004 0.000588 0.002286 0.015838 19 H 0.000142 0.002979 0.000019 -0.000036 -0.000025 -0.001917 20 H -0.000356 -0.000532 0.000001 0.000017 0.000017 -0.010301 21 H -0.002101 -0.000803 -0.000027 0.000041 0.000023 0.008866 13 14 15 16 17 18 1 C 0.001425 0.005035 -0.005905 -0.004948 -0.031167 -0.014736 2 C 0.027685 -0.017809 -0.011522 0.164465 0.048562 0.393410 3 C -0.031123 -0.003972 -0.004456 -0.027877 -0.026818 -0.027356 4 C -0.011959 -0.011979 0.020375 0.045710 -0.011866 -0.007792 5 H 0.002095 0.000128 -0.000018 -0.000309 0.000035 -0.000188 6 H -0.000041 -0.000058 -0.000399 -0.000098 -0.000029 0.001435 7 H -0.000005 0.001849 0.000064 -0.000482 -0.000001 -0.000461 8 C -0.021690 0.024583 -0.009162 -0.049782 0.008189 -0.024557 9 H 0.002458 0.000078 0.000064 0.000817 0.000038 -0.000004 10 H -0.000108 -0.000019 0.002015 -0.008750 -0.000238 0.000588 11 H 0.000039 -0.000502 -0.000165 0.001454 -0.000154 0.002286 12 C 0.410027 0.377832 0.402025 -0.018695 0.018901 0.015838 13 H 0.567400 -0.031369 -0.028687 0.000082 0.000041 -0.000202 14 H -0.031369 0.580276 -0.029992 -0.000286 0.000136 -0.000233 15 H -0.028687 -0.029992 0.528450 -0.005635 -0.000391 -0.000261 16 O 0.000082 -0.000286 -0.005635 8.205358 0.208544 -0.050086 17 H 0.000041 0.000136 -0.000391 0.208544 0.523906 -0.007134 18 H -0.000202 -0.000233 -0.000261 -0.050086 -0.007134 0.650938 19 H 0.000021 0.000145 -0.000026 -0.011625 0.007779 -0.009601 20 H -0.000041 -0.002186 0.000432 -0.001731 -0.001153 0.006963 21 H -0.000068 -0.000346 0.000048 0.008993 0.000380 -0.003421 19 20 21 1 C 0.393313 0.447153 0.416230 2 C -0.027396 -0.070616 -0.042217 3 C 0.009568 0.017525 -0.004385 4 C 0.001781 -0.003410 -0.011745 5 H 0.000011 -0.000100 0.000297 6 H -0.000102 0.000098 -0.000026 7 H 0.000142 -0.000356 -0.002101 8 C 0.002979 -0.000532 -0.000803 9 H 0.000019 0.000001 -0.000027 10 H -0.000036 0.000017 0.000041 11 H -0.000025 0.000017 0.000023 12 C -0.001917 -0.010301 0.008866 13 H 0.000021 -0.000041 -0.000068 14 H 0.000145 -0.002186 -0.000346 15 H -0.000026 0.000432 0.000048 16 O -0.011625 -0.001731 0.008993 17 H 0.007779 -0.001153 0.000380 18 H -0.009601 0.006963 -0.003421 19 H 0.584739 -0.031200 -0.027317 20 H -0.031200 0.548783 -0.031320 21 H -0.027317 -0.031320 0.564976 Mulliken charges: 1 1 C -0.520571 2 C 0.188805 3 C 0.444914 4 C -0.475709 5 H 0.118589 6 H 0.118535 7 H 0.114030 8 C -0.503627 9 H 0.113832 10 H 0.147732 11 H 0.110661 12 C -0.469572 13 H 0.114020 14 H 0.108689 15 H 0.143147 16 O -0.455119 17 H 0.262438 18 H 0.074574 19 H 0.108749 20 H 0.131960 21 H 0.123923 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155940 2 C 0.263379 3 C 0.444914 4 C -0.124556 8 C -0.131402 12 C -0.103715 16 O -0.192680 Electronic spatial extent (au): = 848.7351 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8964 Y= 1.0403 Z= -0.7113 Tot= 1.5465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2614 YY= -49.6506 ZZ= -47.7901 XY= 0.5134 XZ= 1.6019 YZ= 0.6518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6393 YY= -2.7499 ZZ= -0.8894 XY= 0.5134 XZ= 1.6019 YZ= 0.6518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8658 YYY= -2.5666 ZZZ= -2.4403 XYY= -4.2004 XXY= -7.9691 XXZ= -2.2170 XZZ= -3.3491 YZZ= -1.5813 YYZ= 0.3554 XYZ= -1.8802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.5680 YYYY= -372.5487 ZZZZ= -255.8548 XXXY= 33.2331 XXXZ= 13.4563 YYYX= 8.8975 YYYZ= -0.4289 ZZZX= -2.0086 ZZZY= 0.6300 XXYY= -151.0633 XXZZ= -137.3004 YYZZ= -105.0745 XXYZ= 3.5563 YYXZ= 2.9220 ZZXY= 2.0553 N-N= 3.477062272991D+02 E-N=-1.422044563347D+03 KE= 3.109563823458D+02 B after Tr= -0.004110 0.003577 0.007629 Rot= 0.999999 0.000104 0.000913 0.000919 Ang= 0.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,8,B9,3,A8,2,D7,0 H,8,B10,3,A9,2,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,D12,0 O,2,B15,1,A14,3,D13,0 H,16,B16,2,A15,1,D14,0 H,2,B17,1,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.52720307 B2=1.55093628 B3=1.53856417 B4=1.09270922 B5=1.09420883 B6=1.09185488 B7=1.54024394 B8=1.09312349 B9=1.08970336 B10=1.0941598 B11=1.53812876 B12=1.09313796 B13=1.09245325 B14=1.09064075 B15=1.4364254 B16=0.9627911 B17=1.09999779 B18=1.09442611 B19=1.09112868 B20=1.09115488 A1=115.86524578 A2=109.49795697 A3=109.98479772 A4=111.45559015 A5=112.21617137 A6=108.3517782 A7=110.29766602 A8=111.25661928 A9=111.01939744 A10=111.41233774 A11=109.98999546 A12=111.93501843 A13=111.01526158 A14=110.05211268 A15=108.58088796 A16=108.25678692 A17=109.80661468 A18=111.3800381 A19=111.79784376 D1=-59.69325952 D2=-173.22129828 D3=-54.08427104 D4=67.2957832 D5=-178.00089916 D6=178.23802239 D7=-61.38274675 D8=58.8787784 D9=61.85803584 D10=176.17225867 D11=-64.5935222 D12=56.46538235 D13=121.87792069 D14=51.54063678 D15=-119.56289333 D16=179.77213877 D17=-60.88701622 D18=61.10219396 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H14O1\ESSELMAN\25-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H14O 3,3-dimethyl-2-butano l\\0,1\C,-0.1290138517,-0.0178814734,-0.0221739474\C,0.0188266684,0.01 40321389,1.4975213893\C,1.4733382947,0.0251254533,2.0357371487\C,2.208 7914768,-1.2375083782,1.5540275673\H,3.1928943232,-1.299025702,2.02495 28846\H,1.659684931,-2.1461278863,1.8189531371\H,2.3635172306,-1.23808 40099,0.4731914647\C,1.4210070754,0.0064714639,3.574978803\H,2.4325944 938,-0.0178008323,3.988525318\H,0.9108264887,0.8874458084,3.9636346654 \H,0.8905850641,-0.8786138316,3.9389323409\C,2.2345808936,1.2781990163 ,1.5708108795\H,3.2321464732,1.2965947595,2.0174372407\H,2.3630560678, 1.2986285409,0.4861308004\H,1.7110532368,2.1871576157,1.8694918131\O,- 0.6425851253,1.1714617232,2.0325065544\H,-1.5417748049,1.1969824966,1. 6893253979\H,-0.4609252583,-0.8860725443,1.9094009782\H,-1.189751322,- 0.0274778794,-0.2914552693\H,0.3246280227,0.8602074367,-0.4844841372\H ,0.3189282016,-0.9142054464,-0.4541116961\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-312.4003605\RMSD=3.445e-09\RMSF=1.108e-05\Dipole=-0.260567 3,-0.3721081,-0.4047811\Quadrupole=2.6582041,-1.6361553,-1.0220488,0.2 42945,1.407185,-0.5787521\PG=C01 [X(C6H14O1)]\\@ The archive entry for this job was punched. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 43 minutes 37.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 47.3 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 17:12:59 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=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-1704971/262356/Gau-213301.chk" ----------------------------- C6H14O 3,3-dimethyl-2-butanol ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1290138517,-0.0178814734,-0.0221739474 C,0,0.0188266684,0.0140321389,1.4975213893 C,0,1.4733382947,0.0251254533,2.0357371487 C,0,2.2087914768,-1.2375083782,1.5540275673 H,0,3.1928943232,-1.299025702,2.0249528846 H,0,1.659684931,-2.1461278863,1.8189531371 H,0,2.3635172306,-1.2380840099,0.4731914647 C,0,1.4210070754,0.0064714639,3.574978803 H,0,2.4325944938,-0.0178008323,3.988525318 H,0,0.9108264887,0.8874458084,3.9636346654 H,0,0.8905850641,-0.8786138316,3.9389323409 C,0,2.2345808936,1.2781990163,1.5708108795 H,0,3.2321464732,1.2965947595,2.0174372407 H,0,2.3630560678,1.2986285409,0.4861308004 H,0,1.7110532368,2.1871576157,1.8694918131 O,0,-0.6425851253,1.1714617232,2.0325065544 H,0,-1.5417748049,1.1969824966,1.6893253979 H,0,-0.4609252583,-0.8860725443,1.9094009782 H,0,-1.189751322,-0.0274778794,-0.2914552693 H,0,0.3246280227,0.8602074367,-0.4844841372 H,0,0.3189282016,-0.9142054464,-0.4541116961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5509 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4364 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.1 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5386 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5402 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5381 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0931 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0931 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0925 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0906 calculate D2E/DX2 analytically ! ! R20 R(16,17) 0.9628 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 109.8066 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 111.38 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.7978 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 107.8041 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 107.0546 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.824 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.8652 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 110.0521 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 108.2568 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 107.2666 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 106.5551 calculate D2E/DX2 analytically ! ! A12 A(16,2,18) 108.6064 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.498 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.3518 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 111.4123 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.6139 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.7158 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 109.1931 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.9848 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.4556 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.2162 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.5091 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.3956 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.0802 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 110.2977 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 111.2566 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 111.0194 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 108.4382 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.747 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.9611 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 109.99 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 111.935 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.0153 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.3393 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 108.1879 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 108.2266 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 108.5809 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 179.7721 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,16) -58.3499 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,18) 60.2092 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -60.887 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,16) 60.9909 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,18) 179.5501 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 61.1022 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,16) -177.0199 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,18) -58.4607 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -59.6933 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -178.0009 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 61.858 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 176.9585 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) 58.6509 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,12) -61.4902 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,4) 60.7928 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,8) -57.5149 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,12) -177.6559 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,17) 51.5406 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) 178.3945 calculate D2E/DX2 analytically ! ! D21 D(18,2,16,17) -66.8035 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -173.2213 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,6) -54.0843 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,7) 67.2958 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) -55.0769 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,6) 64.0602 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,7) -174.5598 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,5) 64.2112 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,6) -176.6518 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,7) -55.2718 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,9) 178.238 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,10) -61.3827 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,11) 58.8788 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,9) 59.37 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,10) 179.7492 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,11) -59.9893 calculate D2E/DX2 analytically ! ! D37 D(12,3,8,9) -60.2451 calculate D2E/DX2 analytically ! ! D38 D(12,3,8,10) 60.1342 calculate D2E/DX2 analytically ! ! D39 D(12,3,8,11) -179.6043 calculate D2E/DX2 analytically ! ! D40 D(2,3,12,13) 176.1723 calculate D2E/DX2 analytically ! ! D41 D(2,3,12,14) -64.5935 calculate D2E/DX2 analytically ! ! D42 D(2,3,12,15) 56.4654 calculate D2E/DX2 analytically ! ! D43 D(4,3,12,13) -62.4032 calculate D2E/DX2 analytically ! ! D44 D(4,3,12,14) 56.8311 calculate D2E/DX2 analytically ! ! D45 D(4,3,12,15) 177.89 calculate D2E/DX2 analytically ! ! D46 D(8,3,12,13) 56.5286 calculate D2E/DX2 analytically ! ! D47 D(8,3,12,14) 175.7629 calculate D2E/DX2 analytically ! ! D48 D(8,3,12,15) -63.1782 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 -0.129014 -0.017881 -0.022174 2 6 0 0.018827 0.014032 1.497521 3 6 0 1.473338 0.025125 2.035737 4 6 0 2.208791 -1.237508 1.554028 5 1 0 3.192894 -1.299026 2.024953 6 1 0 1.659685 -2.146128 1.818953 7 1 0 2.363517 -1.238084 0.473191 8 6 0 1.421007 0.006471 3.574979 9 1 0 2.432594 -0.017801 3.988525 10 1 0 0.910826 0.887446 3.963635 11 1 0 0.890585 -0.878614 3.938932 12 6 0 2.234581 1.278199 1.570811 13 1 0 3.232146 1.296595 2.017437 14 1 0 2.363056 1.298629 0.486131 15 1 0 1.711053 2.187158 1.869492 16 8 0 -0.642585 1.171462 2.032507 17 1 0 -1.541775 1.196982 1.689325 18 1 0 -0.460925 -0.886073 1.909401 19 1 0 -1.189751 -0.027478 -0.291455 20 1 0 0.324628 0.860207 -0.484484 21 1 0 0.318928 -0.914205 -0.454112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527203 0.000000 3 C 2.608521 1.550936 0.000000 4 C 3.072008 2.522993 1.538564 0.000000 5 H 4.106961 3.475199 2.170338 1.092709 0.000000 6 H 3.334460 2.731671 2.189991 1.094209 1.763732 7 H 2.819041 2.848617 2.197650 1.091855 1.760552 8 C 3.916972 2.506391 1.540244 2.500467 2.691930 9 H 4.758944 3.468773 2.176097 2.732134 2.464794 10 H 4.217530 2.764097 2.185590 3.465018 3.707692 11 H 4.179809 2.741763 2.185978 2.748499 3.023358 12 C 3.131135 2.552069 1.538129 2.515896 2.786879 13 H 4.145511 3.498672 2.170340 2.771946 2.595928 14 H 2.863911 2.858061 2.194240 2.756119 3.131200 15 H 3.438960 2.779293 2.181405 3.474996 3.791239 16 O 2.428993 1.436425 2.406497 3.763300 4.562266 17 H 2.530023 1.967648 3.253330 4.473455 5.362816 18 H 2.143572 1.099998 2.141873 2.716097 3.678897 19 H 1.094426 2.159357 3.537038 4.052169 5.117633 20 H 1.091129 2.176666 2.892821 3.479370 4.380241 21 H 1.091155 2.181870 2.900750 2.776460 3.814909 6 7 8 9 10 6 H 0.000000 7 H 1.769463 0.000000 8 C 2.788239 3.472510 0.000000 9 H 3.135954 3.721752 1.093123 0.000000 10 H 3.789857 4.337209 1.089703 1.770838 0.000000 11 H 2.586971 3.782870 1.094160 1.766706 1.766348 12 C 3.481105 2.748286 2.509160 2.750303 2.762358 13 H 3.790036 3.092541 2.714881 2.500421 3.056733 14 H 3.759986 2.536746 3.478233 3.742271 3.790920 15 H 4.333885 3.756014 2.783560 3.142096 2.591341 16 O 4.043817 4.156203 2.827514 3.833678 2.494596 17 H 4.630608 4.760235 3.708245 4.749487 3.359099 18 H 2.468382 3.188116 2.666918 3.667303 3.040879 19 H 4.130592 3.830923 4.665461 5.607113 4.832732 20 H 4.015751 3.078480 4.290705 5.022174 4.486662 21 H 2.912402 2.268289 4.277358 5.000815 4.807575 11 12 13 14 15 11 H 0.000000 12 C 3.473639 0.000000 13 H 3.729153 1.093138 0.000000 14 H 4.339400 1.092453 1.760745 0.000000 15 H 3.788761 1.090641 1.768817 1.768694 0.000000 16 O 3.191846 2.915929 3.876781 3.382503 2.568623 17 H 3.909630 3.779088 4.786220 4.087262 3.404967 18 H 2.438367 3.473394 4.291210 3.843629 3.763486 19 H 4.790450 4.110825 5.161137 3.871129 4.241341 20 H 4.786483 2.836701 3.860532 2.299890 3.037133 21 H 4.430225 3.546361 4.413959 3.155812 4.117718 16 17 18 19 20 16 O 0.000000 17 H 0.962791 0.000000 18 H 2.069203 2.357072 0.000000 19 H 2.671637 2.355147 2.472274 0.000000 20 H 2.714337 2.884844 3.065497 1.765953 0.000000 21 H 3.384935 3.537464 2.489007 1.757514 1.774682 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 -1.771229 1.057071 -0.009007 2 6 0 -0.846722 -0.075058 -0.451637 3 6 0 0.631364 0.041309 0.003471 4 6 0 1.239004 1.340962 -0.552277 5 1 0 2.310210 1.373427 -0.339024 6 1 0 1.117248 1.407584 -1.637648 7 1 0 0.790162 2.230493 -0.105710 8 6 0 1.412468 -1.153375 -0.575285 9 1 0 2.467961 -1.085988 -0.299036 10 1 0 1.018938 -2.099547 -0.204683 11 1 0 1.353951 -1.168359 -1.667776 12 6 0 0.749481 0.027556 1.536996 13 1 0 1.802281 0.042083 1.830854 14 1 0 0.272711 0.899426 1.990854 15 1 0 0.291274 -0.868838 1.956546 16 8 0 -1.343484 -1.333635 0.030577 17 1 0 -2.269505 -1.414386 -0.220283 18 1 0 -0.835018 -0.100430 -1.551280 19 1 0 -2.783186 0.878118 -0.385420 20 1 0 -1.826683 1.123103 1.078709 21 1 0 -1.448665 2.021602 -0.404294 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0768537 2.2214330 1.8514963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7062272991 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.28D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262356/Gau-213301.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.400360532 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 273 NOA= 29 NOB= 29 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.86249529D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=717290360. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.07D-14 1.52D-09 XBig12= 5.06D+01 1.40D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.07D-14 1.52D-09 XBig12= 4.27D+00 3.82D-01. 63 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 4.42D-02 2.23D-02. 63 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 8.87D-05 1.56D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 1.02D-07 3.92D-05. 31 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 1.01D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 7.85D-14 4.84D-08. 1 vectors produced by pass 7 Test12= 1.07D-14 1.52D-09 XBig12= 8.55D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 66 vectors. Isotropic polarizability for W= 0.000000 79.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12127 -10.22106 -10.18067 -10.16317 -10.15704 Alpha occ. eigenvalues -- -10.14911 -10.14772 -1.02284 -0.82029 -0.73907 Alpha occ. eigenvalues -- -0.68506 -0.68093 -0.63420 -0.53103 -0.51290 Alpha occ. eigenvalues -- -0.46815 -0.45405 -0.43058 -0.42272 -0.40456 Alpha occ. eigenvalues -- -0.38737 -0.38070 -0.37056 -0.36386 -0.35534 Alpha occ. eigenvalues -- -0.32596 -0.32514 -0.31053 -0.27679 Alpha virt. eigenvalues -- -0.00361 0.01383 0.02118 0.02609 0.04561 Alpha virt. eigenvalues -- 0.04735 0.05212 0.05755 0.05991 0.07774 Alpha virt. eigenvalues -- 0.08018 0.08526 0.08933 0.09275 0.09783 Alpha virt. eigenvalues -- 0.10687 0.12315 0.12660 0.12805 0.14866 Alpha virt. eigenvalues -- 0.15802 0.16478 0.17254 0.18101 0.18571 Alpha virt. eigenvalues -- 0.19415 0.20014 0.20731 0.21259 0.21484 Alpha virt. eigenvalues -- 0.21899 0.23390 0.24091 0.24713 0.25165 Alpha virt. eigenvalues -- 0.25524 0.26239 0.26599 0.27360 0.27525 Alpha virt. eigenvalues -- 0.28161 0.29442 0.30218 0.31185 0.32450 Alpha virt. eigenvalues -- 0.33806 0.36087 0.39367 0.40479 0.42610 Alpha virt. eigenvalues -- 0.42849 0.44293 0.45782 0.46433 0.48749 Alpha virt. eigenvalues -- 0.50359 0.51509 0.52124 0.52914 0.53511 Alpha virt. eigenvalues -- 0.55769 0.58761 0.58955 0.59828 0.59907 Alpha virt. eigenvalues -- 0.60933 0.61417 0.63389 0.64187 0.64448 Alpha virt. eigenvalues -- 0.65024 0.65183 0.65640 0.66079 0.68830 Alpha virt. eigenvalues -- 0.70262 0.72338 0.73264 0.75343 0.76237 Alpha virt. eigenvalues -- 0.77153 0.77945 0.83049 0.83474 0.86011 Alpha virt. eigenvalues -- 0.88452 0.89912 0.93346 0.96513 0.97622 Alpha virt. eigenvalues -- 0.99422 1.02985 1.04312 1.06144 1.07563 Alpha virt. eigenvalues -- 1.09201 1.10873 1.12835 1.14949 1.15610 Alpha virt. eigenvalues -- 1.18538 1.19045 1.21131 1.22395 1.23149 Alpha virt. eigenvalues -- 1.24015 1.26803 1.27296 1.29228 1.30423 Alpha virt. eigenvalues -- 1.33201 1.37065 1.37888 1.39930 1.41179 Alpha virt. eigenvalues -- 1.45830 1.47131 1.49298 1.49830 1.50144 Alpha virt. eigenvalues -- 1.53095 1.54134 1.57403 1.59975 1.60782 Alpha virt. eigenvalues -- 1.71551 1.73147 1.79013 1.79508 1.84664 Alpha virt. eigenvalues -- 1.85501 1.86146 1.89929 1.90979 1.92269 Alpha virt. eigenvalues -- 1.94416 1.98773 2.00013 2.01679 2.06324 Alpha virt. eigenvalues -- 2.10693 2.13612 2.18952 2.19903 2.21732 Alpha virt. eigenvalues -- 2.23744 2.24923 2.27365 2.30595 2.31361 Alpha virt. eigenvalues -- 2.32031 2.33745 2.34604 2.37017 2.37341 Alpha virt. eigenvalues -- 2.38514 2.40643 2.41217 2.41993 2.42804 Alpha virt. eigenvalues -- 2.46107 2.46626 2.48257 2.50424 2.51897 Alpha virt. eigenvalues -- 2.53299 2.65169 2.65804 2.69465 2.70001 Alpha virt. eigenvalues -- 2.72102 2.74301 2.75867 2.76393 2.79404 Alpha virt. eigenvalues -- 2.83952 2.89577 2.92544 2.95088 2.98423 Alpha virt. eigenvalues -- 3.01796 3.02909 3.16134 3.17644 3.21530 Alpha virt. eigenvalues -- 3.22289 3.23394 3.25156 3.27833 3.30433 Alpha virt. eigenvalues -- 3.33135 3.33987 3.38006 3.43929 3.45680 Alpha virt. eigenvalues -- 3.48427 3.51471 3.56042 3.57668 3.59641 Alpha virt. eigenvalues -- 3.61090 3.61852 3.64621 3.67200 3.69123 Alpha virt. eigenvalues -- 3.70282 3.71877 3.73787 3.75394 3.81376 Alpha virt. eigenvalues -- 3.83769 3.88777 3.94149 3.96119 3.98959 Alpha virt. eigenvalues -- 4.03323 4.09278 4.22177 4.23321 4.24232 Alpha virt. eigenvalues -- 4.25120 4.25812 4.31571 4.33650 4.38021 Alpha virt. eigenvalues -- 4.42478 4.51133 4.51542 4.57384 5.11144 Alpha virt. eigenvalues -- 5.47197 5.82883 6.92757 7.04409 7.08320 Alpha virt. eigenvalues -- 7.19686 7.36615 23.77581 23.90943 23.99904 Alpha virt. eigenvalues -- 24.04980 24.06868 24.09724 50.01055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248218 0.155576 0.037598 -0.017591 0.004237 -0.012560 2 C 0.155576 5.128897 -0.081614 0.044298 0.018629 -0.000600 3 C 0.037598 -0.081614 5.560403 0.116435 -0.036298 0.002899 4 C -0.017591 0.044298 0.116435 5.434076 0.419907 0.384571 5 H 0.004237 0.018629 -0.036298 0.419907 0.557943 -0.029168 6 H -0.012560 -0.000600 0.002899 0.384571 -0.029168 0.561015 7 H 0.003171 -0.013102 -0.026147 0.402549 -0.028949 -0.032894 8 C -0.109205 0.107901 0.094235 -0.084736 -0.021950 -0.010551 9 H 0.000251 0.029220 -0.051016 -0.013309 0.002827 -0.000049 10 H -0.001196 -0.012185 -0.022224 0.024268 0.000212 -0.000172 11 H 0.001143 -0.031480 0.035511 -0.021746 -0.000081 0.000954 12 C 0.004530 0.001092 0.024199 -0.222128 -0.007850 0.017241 13 H 0.001425 0.027685 -0.031123 -0.011959 0.002095 -0.000041 14 H 0.005035 -0.017809 -0.003972 -0.011979 0.000128 -0.000058 15 H -0.005905 -0.011522 -0.004456 0.020375 -0.000018 -0.000399 16 O -0.004948 0.164465 -0.027877 0.045710 -0.000309 -0.000098 17 H -0.031167 0.048562 -0.026819 -0.011866 0.000035 -0.000029 18 H -0.014736 0.393410 -0.027356 -0.007792 -0.000188 0.001435 19 H 0.393313 -0.027396 0.009567 0.001781 0.000011 -0.000102 20 H 0.447153 -0.070616 0.017525 -0.003410 -0.000100 0.000098 21 H 0.416230 -0.042217 -0.004385 -0.011745 0.000297 -0.000026 7 8 9 10 11 12 1 C 0.003171 -0.109205 0.000251 -0.001196 0.001143 0.004530 2 C -0.013102 0.107901 0.029220 -0.012185 -0.031480 0.001092 3 C -0.026147 0.094235 -0.051016 -0.022224 0.035511 0.024199 4 C 0.402549 -0.084736 -0.013309 0.024268 -0.021746 -0.222128 5 H -0.028949 -0.021950 0.002827 0.000212 -0.000081 -0.007850 6 H -0.032894 -0.010551 -0.000049 -0.000172 0.000954 0.017241 7 H 0.573430 0.023446 0.000101 -0.000401 -0.000038 -0.013844 8 C 0.023446 5.484579 0.419610 0.419984 0.360110 -0.109018 9 H 0.000101 0.419610 0.572871 -0.029500 -0.031136 -0.017145 10 H -0.000401 0.419984 -0.029500 0.527423 -0.028552 -0.018899 11 H -0.000038 0.360110 -0.031136 -0.028552 0.573001 0.028683 12 C -0.013844 -0.109018 -0.017145 -0.018899 0.028683 5.580135 13 H -0.000005 -0.021690 0.002458 -0.000108 0.000039 0.410027 14 H 0.001849 0.024583 0.000078 -0.000019 -0.000502 0.377832 15 H 0.000064 -0.009162 0.000064 0.002015 -0.000165 0.402024 16 O -0.000482 -0.049782 0.000817 -0.008750 0.001454 -0.018695 17 H -0.000001 0.008189 0.000038 -0.000238 -0.000154 0.018901 18 H -0.000461 -0.024557 -0.000004 0.000588 0.002286 0.015838 19 H 0.000142 0.002979 0.000019 -0.000036 -0.000025 -0.001917 20 H -0.000356 -0.000532 0.000001 0.000017 0.000017 -0.010301 21 H -0.002101 -0.000803 -0.000027 0.000041 0.000023 0.008866 13 14 15 16 17 18 1 C 0.001425 0.005035 -0.005905 -0.004948 -0.031167 -0.014736 2 C 0.027685 -0.017809 -0.011522 0.164465 0.048562 0.393410 3 C -0.031123 -0.003972 -0.004456 -0.027877 -0.026819 -0.027356 4 C -0.011959 -0.011979 0.020375 0.045710 -0.011866 -0.007792 5 H 0.002095 0.000128 -0.000018 -0.000309 0.000035 -0.000188 6 H -0.000041 -0.000058 -0.000399 -0.000098 -0.000029 0.001435 7 H -0.000005 0.001849 0.000064 -0.000482 -0.000001 -0.000461 8 C -0.021690 0.024583 -0.009162 -0.049782 0.008189 -0.024557 9 H 0.002458 0.000078 0.000064 0.000817 0.000038 -0.000004 10 H -0.000108 -0.000019 0.002015 -0.008750 -0.000238 0.000588 11 H 0.000039 -0.000502 -0.000165 0.001454 -0.000154 0.002286 12 C 0.410027 0.377832 0.402024 -0.018695 0.018901 0.015838 13 H 0.567400 -0.031369 -0.028687 0.000082 0.000041 -0.000202 14 H -0.031369 0.580276 -0.029992 -0.000286 0.000136 -0.000233 15 H -0.028687 -0.029992 0.528449 -0.005635 -0.000391 -0.000261 16 O 0.000082 -0.000286 -0.005635 8.205358 0.208544 -0.050086 17 H 0.000041 0.000136 -0.000391 0.208544 0.523906 -0.007134 18 H -0.000202 -0.000233 -0.000261 -0.050086 -0.007134 0.650938 19 H 0.000021 0.000145 -0.000026 -0.011625 0.007779 -0.009601 20 H -0.000041 -0.002186 0.000432 -0.001731 -0.001153 0.006963 21 H -0.000068 -0.000346 0.000048 0.008993 0.000380 -0.003421 19 20 21 1 C 0.393313 0.447153 0.416230 2 C -0.027396 -0.070616 -0.042217 3 C 0.009567 0.017525 -0.004385 4 C 0.001781 -0.003410 -0.011745 5 H 0.000011 -0.000100 0.000297 6 H -0.000102 0.000098 -0.000026 7 H 0.000142 -0.000356 -0.002101 8 C 0.002979 -0.000532 -0.000803 9 H 0.000019 0.000001 -0.000027 10 H -0.000036 0.000017 0.000041 11 H -0.000025 0.000017 0.000023 12 C -0.001917 -0.010301 0.008866 13 H 0.000021 -0.000041 -0.000068 14 H 0.000145 -0.002186 -0.000346 15 H -0.000026 0.000432 0.000048 16 O -0.011625 -0.001731 0.008993 17 H 0.007779 -0.001153 0.000380 18 H -0.009601 0.006963 -0.003421 19 H 0.584739 -0.031200 -0.027317 20 H -0.031200 0.548783 -0.031320 21 H -0.027317 -0.031320 0.564976 Mulliken charges: 1 1 C -0.520571 2 C 0.188805 3 C 0.444913 4 C -0.475709 5 H 0.118589 6 H 0.118535 7 H 0.114030 8 C -0.503627 9 H 0.113832 10 H 0.147732 11 H 0.110661 12 C -0.469572 13 H 0.114020 14 H 0.108689 15 H 0.143147 16 O -0.455119 17 H 0.262438 18 H 0.074574 19 H 0.108749 20 H 0.131960 21 H 0.123923 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155939 2 C 0.263379 3 C 0.444913 4 C -0.124555 8 C -0.131402 12 C -0.103715 16 O -0.192680 APT charges: 1 1 C -0.005111 2 C 0.484677 3 C 0.095221 4 C 0.039387 5 H -0.017948 6 H -0.023354 7 H -0.021671 8 C 0.033266 9 H -0.028198 10 H 0.004757 11 H -0.026723 12 C 0.023131 13 H -0.021089 14 H -0.024059 15 H 0.002764 16 O -0.616206 17 H 0.230592 18 H -0.092818 19 H -0.033786 20 H -0.001259 21 H -0.001575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041731 2 C 0.391859 3 C 0.095221 4 C -0.023586 8 C -0.016898 12 C -0.019252 16 O -0.385614 Electronic spatial extent (au): = 848.7351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8964 Y= 1.0403 Z= -0.7113 Tot= 1.5465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2614 YY= -49.6506 ZZ= -47.7900 XY= 0.5134 XZ= 1.6019 YZ= 0.6518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6393 YY= -2.7499 ZZ= -0.8894 XY= 0.5134 XZ= 1.6019 YZ= 0.6518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8658 YYY= -2.5666 ZZZ= -2.4403 XYY= -4.2004 XXY= -7.9691 XXZ= -2.2170 XZZ= -3.3491 YZZ= -1.5813 YYZ= 0.3554 XYZ= -1.8802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -506.5679 YYYY= -372.5487 ZZZZ= -255.8547 XXXY= 33.2331 XXXZ= 13.4563 YYYX= 8.8975 YYYZ= -0.4289 ZZZX= -2.0086 ZZZY= 0.6300 XXYY= -151.0633 XXZZ= -137.3004 YYZZ= -105.0745 XXYZ= 3.5563 YYXZ= 2.9219 ZZXY= 2.0553 N-N= 3.477062272991D+02 E-N=-1.422044567560D+03 KE= 3.109563832634D+02 Exact polarizability: 83.818 -1.038 78.928 -0.315 -0.194 75.570 Approx polarizability: 109.679 0.717 108.416 0.285 -1.035 107.530 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3099 -0.0005 -0.0005 0.0004 3.4965 11.1511 Low frequencies --- 77.0604 201.6233 239.1695 Diagonal vibrational polarizability: 6.6262738 20.4775270 42.3637314 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 -- 77.0601 201.6225 239.1684 Red. masses -- 2.7138 1.0517 1.1262 Frc consts -- 0.0095 0.0252 0.0380 IR Inten -- 2.4802 0.7431 62.3524 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.20 0.01 -0.00 0.01 0.03 -0.00 0.02 2 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 4 6 -0.05 0.05 0.10 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 5 1 -0.03 0.03 0.02 0.04 -0.12 -0.29 -0.01 -0.00 -0.07 6 1 -0.13 0.18 0.12 -0.29 0.11 0.01 -0.08 0.03 -0.00 7 1 -0.02 -0.01 0.24 0.18 -0.01 0.17 0.00 -0.00 0.03 8 6 0.04 0.05 -0.10 0.01 -0.01 0.02 0.03 0.00 0.02 9 1 0.02 0.01 -0.03 -0.04 -0.13 0.23 -0.01 -0.08 0.20 10 1 0.01 0.01 -0.25 -0.15 -0.01 -0.16 -0.08 -0.01 -0.12 11 1 0.11 0.20 -0.11 0.22 0.12 0.01 0.21 0.09 0.01 12 6 0.01 -0.14 -0.01 0.02 0.02 0.00 -0.03 0.00 -0.00 13 1 0.01 0.00 -0.01 0.02 0.37 -0.01 -0.03 -0.05 0.02 14 1 -0.12 -0.25 0.07 -0.26 -0.14 0.02 0.01 0.03 -0.01 15 1 0.15 -0.24 -0.08 0.32 -0.13 0.01 -0.08 0.03 -0.01 16 8 -0.03 0.04 0.20 -0.02 -0.00 -0.02 0.00 -0.02 -0.06 17 1 0.00 -0.03 0.11 -0.04 0.05 0.03 -0.22 0.34 0.64 18 1 0.01 -0.22 0.01 0.02 0.01 0.00 -0.02 0.02 -0.02 19 1 0.00 -0.05 -0.09 0.06 0.13 -0.20 -0.04 -0.11 0.28 20 1 0.10 0.32 -0.21 -0.18 -0.17 0.01 0.27 0.19 0.03 21 1 -0.01 -0.04 -0.46 0.15 0.04 0.22 -0.11 -0.05 -0.21 4 5 6 A A A Frequencies -- 241.9720 248.3848 255.2408 Red. masses -- 1.3643 1.1159 1.1497 Frc consts -- 0.0471 0.0406 0.0441 IR Inten -- 13.7149 25.9963 2.6442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.00 0.00 -0.05 -0.06 -0.01 -0.00 2 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 0.00 3 6 0.00 0.02 -0.02 0.00 -0.01 0.02 -0.00 0.01 0.00 4 6 0.08 -0.00 0.02 -0.03 0.01 0.02 0.06 -0.01 0.02 5 1 0.06 -0.02 0.16 -0.02 0.00 -0.07 -0.01 0.09 0.33 6 1 0.23 -0.03 0.00 -0.13 0.06 0.03 0.37 -0.16 -0.03 7 1 0.05 0.02 -0.07 0.00 -0.01 0.10 -0.14 0.01 -0.22 8 6 -0.03 0.01 -0.06 0.00 -0.00 0.01 -0.05 -0.02 -0.01 9 1 -0.05 -0.09 0.03 0.08 0.22 -0.36 -0.04 -0.05 -0.03 10 1 -0.14 0.01 -0.20 0.28 0.01 0.35 -0.07 -0.00 0.01 11 1 0.06 0.14 -0.07 -0.37 -0.26 0.04 -0.07 -0.02 -0.00 12 6 -0.05 0.00 -0.02 0.05 -0.02 0.02 0.03 0.00 -0.00 13 1 -0.06 -0.16 0.03 0.05 0.04 -0.02 0.04 0.42 -0.04 14 1 0.07 0.09 -0.05 0.01 -0.06 0.05 -0.30 -0.21 0.05 15 1 -0.22 0.08 -0.03 0.11 -0.06 0.01 0.41 -0.20 -0.02 16 8 0.06 0.00 0.07 -0.01 -0.00 -0.04 0.02 0.01 -0.02 17 1 -0.07 0.15 0.49 -0.16 0.25 0.40 -0.02 0.06 0.12 18 1 -0.02 -0.04 -0.00 0.05 0.01 -0.00 -0.01 0.05 0.00 19 1 0.04 0.09 -0.34 0.05 0.08 -0.21 -0.07 -0.13 0.09 20 1 -0.34 -0.28 -0.02 -0.14 -0.06 -0.05 0.01 0.08 -0.00 21 1 0.10 0.03 0.28 0.10 0.02 0.06 -0.17 -0.02 -0.11 7 8 9 A A A Frequencies -- 270.4509 292.2776 350.3659 Red. masses -- 1.7911 1.8916 2.3515 Frc consts -- 0.0772 0.0952 0.1701 IR Inten -- 0.5802 1.9758 0.9594 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 0.06 -0.04 -0.01 -0.07 0.15 -0.00 0.01 2 6 -0.01 -0.03 -0.01 0.00 -0.02 0.02 -0.00 -0.09 -0.01 3 6 -0.00 -0.03 -0.03 0.01 -0.02 0.05 -0.02 -0.05 -0.01 4 6 -0.06 -0.01 -0.06 -0.07 0.01 0.02 -0.00 0.01 0.13 5 1 -0.13 0.20 0.24 -0.11 0.19 0.21 -0.03 -0.01 0.29 6 1 0.23 -0.22 -0.10 0.11 -0.13 -0.01 0.14 0.14 0.13 7 1 -0.32 -0.01 -0.34 -0.28 -0.01 -0.15 -0.06 -0.05 0.19 8 6 0.15 0.05 0.01 0.01 0.00 0.01 -0.05 -0.01 -0.12 9 1 0.13 0.19 0.06 -0.03 -0.13 0.21 -0.02 -0.06 -0.24 10 1 0.26 -0.00 0.02 -0.14 -0.01 -0.19 -0.03 -0.04 -0.16 11 1 0.20 0.02 0.01 0.20 0.17 0.00 -0.18 0.08 -0.11 12 6 -0.07 -0.05 -0.03 0.20 0.02 0.04 -0.02 0.19 -0.00 13 1 -0.09 0.05 0.03 0.25 -0.19 -0.13 -0.02 0.36 -0.01 14 1 -0.19 -0.11 -0.03 0.46 0.14 0.08 -0.08 0.27 -0.21 15 1 -0.01 -0.11 -0.09 0.09 0.13 0.16 0.04 0.26 0.22 16 8 -0.09 0.02 0.04 -0.11 -0.00 -0.06 -0.05 -0.09 -0.01 17 1 -0.10 0.08 0.04 -0.12 0.12 -0.05 -0.06 -0.05 -0.02 18 1 -0.06 -0.04 -0.01 0.09 -0.00 0.02 -0.01 -0.10 -0.01 19 1 0.10 0.23 -0.05 0.01 -0.01 -0.20 0.10 0.17 0.05 20 1 0.01 -0.14 0.07 -0.17 -0.04 -0.07 0.20 0.02 0.01 21 1 0.24 0.06 0.25 0.00 -0.00 -0.00 0.29 -0.06 -0.01 10 11 12 A A A Frequencies -- 360.9931 386.3768 445.6217 Red. masses -- 2.4556 2.2798 2.3212 Frc consts -- 0.1885 0.2005 0.2716 IR Inten -- 2.6598 0.8968 1.1143 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 -0.02 0.02 0.05 -0.03 -0.02 -0.10 0.01 2 6 0.05 0.02 -0.01 0.02 0.00 0.09 0.13 0.05 -0.00 3 6 -0.01 0.02 0.01 -0.01 0.00 0.14 0.12 -0.07 0.03 4 6 -0.17 0.07 -0.02 -0.00 -0.11 -0.11 -0.08 -0.00 0.00 5 1 -0.20 0.34 0.08 0.02 -0.12 -0.21 -0.07 0.23 -0.10 6 1 -0.09 -0.04 -0.04 -0.09 -0.40 -0.11 -0.20 -0.02 0.01 7 1 -0.41 0.01 -0.14 0.07 0.03 -0.31 -0.24 -0.11 0.04 8 6 -0.15 -0.08 0.04 -0.03 0.12 -0.10 0.03 -0.11 -0.09 9 1 -0.15 -0.29 0.10 0.01 0.11 -0.24 0.07 -0.22 -0.20 10 1 -0.36 0.01 0.04 0.07 0.01 -0.28 -0.01 -0.11 -0.13 11 1 -0.10 -0.10 0.04 -0.17 0.38 -0.10 -0.09 -0.02 -0.09 12 6 -0.02 -0.05 0.01 -0.04 -0.01 0.16 -0.06 0.04 0.05 13 1 -0.02 -0.08 0.01 -0.06 0.01 0.23 -0.11 0.12 0.25 14 1 -0.02 -0.09 0.07 -0.10 -0.02 0.14 -0.17 0.08 -0.15 15 1 -0.02 -0.09 -0.06 -0.06 -0.02 0.12 -0.12 0.09 0.08 16 8 0.17 -0.02 -0.01 0.04 -0.05 -0.05 -0.03 0.15 0.02 17 1 0.15 -0.10 0.07 0.02 -0.01 -0.00 -0.01 0.24 -0.09 18 1 0.05 0.02 -0.01 0.11 0.05 0.09 0.18 0.06 -0.00 19 1 0.13 0.23 -0.12 0.04 0.05 -0.08 0.03 -0.38 0.02 20 1 0.04 0.02 -0.02 -0.04 0.19 -0.04 -0.05 -0.19 0.02 21 1 0.28 0.04 0.06 0.09 -0.02 -0.13 -0.32 0.02 0.06 13 14 15 A A A Frequencies -- 478.0057 557.6279 708.9699 Red. masses -- 2.9756 2.7971 2.7644 Frc consts -- 0.4006 0.5124 0.8187 IR Inten -- 5.4826 4.5432 2.9580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.17 0.01 -0.08 0.10 0.02 -0.07 0.06 -0.02 2 6 -0.07 0.09 0.04 -0.01 -0.01 0.20 -0.14 -0.02 -0.20 3 6 -0.04 -0.14 -0.03 0.15 0.02 -0.02 0.03 0.00 0.01 4 6 -0.09 -0.15 0.08 0.07 0.15 -0.05 0.05 0.11 -0.04 5 1 -0.10 -0.10 0.11 0.06 0.28 -0.05 0.06 0.20 -0.11 6 1 -0.09 -0.04 0.09 0.04 0.18 -0.05 -0.00 0.07 -0.04 7 1 -0.15 -0.22 0.18 -0.04 0.08 -0.01 0.01 0.10 -0.07 8 6 0.13 -0.08 -0.04 0.06 -0.10 -0.03 0.08 -0.11 -0.06 9 1 0.09 0.12 0.06 0.08 -0.26 -0.05 0.10 -0.18 -0.12 10 1 0.29 -0.18 -0.12 -0.08 -0.02 0.03 0.05 -0.11 -0.08 11 1 0.25 -0.03 -0.05 0.03 -0.17 -0.03 0.02 -0.09 -0.06 12 6 0.01 0.05 -0.04 -0.03 -0.00 -0.03 0.02 0.00 0.23 13 1 0.03 0.12 -0.10 -0.11 -0.02 0.27 0.03 0.01 0.20 14 1 0.05 0.16 -0.21 -0.17 -0.03 -0.13 0.04 -0.00 0.25 15 1 0.02 0.14 0.18 -0.17 -0.01 -0.19 0.05 -0.00 0.25 16 8 0.15 0.01 -0.03 -0.07 -0.15 -0.03 0.01 -0.02 0.02 17 1 0.12 -0.16 0.13 -0.08 0.00 -0.07 -0.01 -0.24 0.14 18 1 -0.14 0.18 0.03 -0.06 0.07 0.20 -0.14 -0.13 -0.19 19 1 -0.08 0.17 -0.10 0.00 0.06 -0.18 -0.21 0.32 0.24 20 1 -0.25 0.27 -0.00 -0.32 0.41 -0.01 0.25 -0.19 0.02 21 1 -0.07 0.13 -0.04 0.04 -0.02 -0.18 0.01 0.11 0.17 16 17 18 A A A Frequencies -- 844.2508 914.9224 932.3209 Red. masses -- 2.2280 2.1034 1.8262 Frc consts -- 0.9356 1.0374 0.9352 IR Inten -- 0.6696 30.3499 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.01 0.02 0.14 -0.01 -0.02 -0.01 -0.01 2 6 0.02 -0.01 -0.10 0.17 0.06 -0.03 -0.01 -0.01 0.01 3 6 0.17 0.01 0.04 -0.09 -0.02 0.00 -0.04 0.10 0.12 4 6 0.00 -0.11 0.06 -0.01 0.05 -0.03 -0.04 0.03 0.08 5 1 0.03 0.18 -0.11 -0.01 -0.11 0.04 -0.00 -0.17 -0.08 6 1 -0.21 -0.22 0.08 0.08 0.09 -0.04 -0.08 -0.38 0.06 7 1 -0.19 -0.20 0.05 0.09 0.10 -0.03 0.20 0.30 -0.23 8 6 -0.02 0.11 0.06 -0.02 -0.04 -0.01 0.11 -0.10 -0.01 9 1 0.04 -0.16 -0.11 -0.04 0.13 0.03 0.18 -0.34 -0.22 10 1 -0.22 0.19 0.05 0.12 -0.11 -0.06 -0.03 -0.09 -0.12 11 1 -0.23 0.18 0.07 0.05 0.01 -0.01 -0.13 0.06 -0.00 12 6 0.04 0.01 -0.10 -0.05 -0.01 0.01 -0.05 0.05 -0.11 13 1 -0.03 0.00 0.16 0.03 0.01 -0.28 0.02 -0.08 -0.36 14 1 -0.09 -0.01 -0.22 0.10 0.02 0.10 0.09 -0.04 0.22 15 1 -0.09 0.01 -0.24 0.09 -0.01 0.16 0.07 -0.07 -0.24 16 8 -0.03 -0.08 0.03 -0.03 -0.14 0.04 0.00 0.01 -0.00 17 1 -0.04 -0.09 0.05 -0.04 0.09 -0.03 0.00 0.01 -0.01 18 1 0.09 -0.16 -0.09 0.19 -0.11 -0.01 0.11 -0.03 0.02 19 1 -0.16 0.15 0.19 0.08 -0.29 0.04 -0.06 0.10 0.06 20 1 0.14 -0.16 0.01 -0.04 -0.20 0.01 0.09 -0.03 -0.00 21 1 -0.18 0.23 0.20 -0.50 0.42 0.24 0.08 -0.03 0.02 19 20 21 A A A Frequencies -- 938.8851 965.5074 1008.3882 Red. masses -- 1.7229 1.2059 1.3312 Frc consts -- 0.8948 0.6623 0.7975 IR Inten -- 0.2105 0.0678 2.2011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.06 0.01 -0.05 2 6 -0.03 -0.01 0.00 -0.00 -0.00 0.01 0.03 -0.05 0.05 3 6 -0.01 -0.11 0.09 -0.00 -0.00 0.01 -0.02 -0.01 0.04 4 6 0.10 0.10 -0.00 0.02 -0.03 -0.06 -0.04 0.04 -0.02 5 1 0.14 0.43 -0.24 -0.02 0.10 0.12 -0.05 -0.20 0.09 6 1 -0.16 -0.09 0.01 0.08 0.35 -0.04 0.13 0.05 -0.03 7 1 -0.09 0.07 -0.12 -0.14 -0.26 0.23 0.15 0.14 -0.03 8 6 -0.05 -0.01 0.07 -0.02 -0.05 0.07 -0.05 -0.04 -0.02 9 1 -0.04 0.19 -0.03 0.03 0.10 -0.14 -0.10 0.23 0.13 10 1 0.20 -0.21 -0.18 0.20 -0.26 -0.26 0.18 -0.13 -0.02 11 1 -0.10 0.32 0.07 -0.13 0.38 0.06 0.15 -0.04 -0.03 12 6 -0.04 -0.07 -0.09 -0.00 0.07 -0.01 0.07 -0.01 -0.03 13 1 0.01 0.13 -0.28 0.00 -0.16 -0.01 -0.04 0.02 0.34 14 1 0.07 0.11 -0.33 -0.01 -0.12 0.35 -0.15 -0.01 -0.25 15 1 0.07 0.07 0.33 0.00 -0.10 -0.37 -0.14 0.05 -0.14 16 8 0.01 0.02 -0.01 0.00 0.01 -0.00 0.02 0.02 -0.01 17 1 0.01 -0.04 0.02 0.00 0.00 -0.00 0.02 0.12 -0.04 18 1 0.02 0.02 0.00 0.02 -0.01 0.01 0.35 -0.15 0.06 19 1 -0.02 0.06 0.01 -0.02 0.03 0.01 -0.21 0.27 0.24 20 1 0.02 0.02 -0.00 0.02 -0.01 -0.00 0.26 -0.15 -0.01 21 1 0.07 -0.05 -0.02 0.02 -0.01 0.00 0.09 0.03 0.14 22 23 24 A A A Frequencies -- 1023.2168 1051.3817 1104.2850 Red. masses -- 1.7238 1.4878 2.0266 Frc consts -- 1.0634 0.9690 1.4561 IR Inten -- 14.0407 10.8807 24.8713 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.04 -0.10 0.00 0.02 -0.02 -0.09 -0.09 2 6 -0.03 0.14 0.01 0.09 -0.08 0.03 -0.01 0.22 0.07 3 6 -0.00 0.07 0.01 0.00 0.03 -0.04 0.00 0.01 0.02 4 6 0.05 -0.04 0.07 0.05 -0.04 -0.00 -0.02 -0.03 -0.08 5 1 0.09 0.33 -0.19 0.05 0.22 -0.05 -0.07 -0.07 0.16 6 1 -0.27 -0.27 0.09 -0.11 0.03 0.02 0.14 0.29 -0.07 7 1 -0.18 -0.09 -0.07 -0.18 -0.19 0.07 -0.02 -0.15 0.17 8 6 -0.06 -0.06 -0.07 -0.01 0.02 -0.05 0.07 0.02 0.02 9 1 -0.15 0.36 0.23 -0.05 0.03 0.09 0.11 -0.23 -0.10 10 1 0.24 -0.13 0.05 -0.05 0.10 0.11 -0.16 0.11 0.01 11 1 0.33 -0.22 -0.09 0.10 -0.18 -0.05 -0.13 0.02 0.03 12 6 0.01 0.05 -0.00 -0.08 0.01 0.03 -0.04 -0.06 -0.01 13 1 -0.01 -0.05 0.08 0.03 -0.01 -0.36 0.00 0.11 -0.17 14 1 -0.03 -0.05 0.13 0.14 0.02 0.25 0.07 0.08 -0.15 15 1 -0.03 -0.03 -0.22 0.14 -0.05 0.15 0.05 0.03 0.28 16 8 -0.03 -0.06 0.02 0.02 0.01 0.00 -0.02 -0.06 0.03 17 1 -0.03 -0.07 0.02 0.03 0.41 -0.19 -0.03 -0.04 0.02 18 1 -0.01 0.12 0.02 0.14 -0.17 0.02 0.15 0.23 0.07 19 1 0.02 -0.02 0.00 -0.19 0.34 0.11 -0.14 0.21 0.14 20 1 0.13 -0.12 -0.03 0.08 0.12 0.02 0.37 -0.21 -0.06 21 1 0.07 -0.05 -0.01 0.18 -0.08 0.02 0.25 -0.12 0.05 25 26 27 A A A Frequencies -- 1120.8082 1199.4674 1239.0199 Red. masses -- 2.0470 1.4803 2.5293 Frc consts -- 1.5151 1.2548 2.2878 IR Inten -- 46.3140 27.4009 6.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.10 0.01 -0.00 -0.05 0.04 0.02 0.05 2 6 -0.12 -0.08 0.18 -0.03 0.02 0.06 -0.02 -0.05 -0.05 3 6 -0.02 -0.01 0.02 0.01 0.06 -0.13 -0.17 0.24 0.10 4 6 0.06 -0.02 -0.02 -0.01 -0.01 0.05 0.06 -0.08 -0.05 5 1 0.05 0.19 -0.02 0.01 -0.05 -0.06 0.02 0.24 0.10 6 1 -0.05 0.08 0.00 -0.07 -0.18 0.04 -0.14 0.22 -0.00 7 1 -0.12 -0.14 0.06 0.00 0.06 -0.07 -0.21 -0.30 0.15 8 6 0.03 0.03 -0.04 0.00 -0.03 0.07 0.06 -0.05 -0.01 9 1 0.01 -0.12 0.05 0.05 0.03 -0.14 0.09 -0.19 -0.10 10 1 -0.11 0.14 0.11 0.06 -0.14 -0.16 0.02 -0.06 -0.07 11 1 0.03 -0.17 -0.03 -0.11 0.25 0.06 0.01 -0.09 -0.02 12 6 -0.04 0.01 -0.01 0.02 -0.03 0.03 0.06 -0.09 -0.03 13 1 -0.00 -0.03 -0.13 -0.00 0.06 0.12 -0.01 0.21 0.18 14 1 0.04 -0.00 0.11 -0.00 0.02 -0.08 -0.08 0.05 -0.42 15 1 0.05 -0.03 0.01 -0.03 0.04 0.13 -0.17 0.12 0.15 16 8 0.02 0.07 -0.07 0.03 -0.02 -0.00 0.01 -0.01 0.01 17 1 0.00 -0.25 0.13 0.05 0.53 -0.26 0.02 0.18 -0.09 18 1 0.02 -0.23 0.18 -0.51 -0.20 0.06 0.16 -0.15 -0.05 19 1 0.03 -0.26 0.16 -0.03 -0.02 0.06 0.10 -0.09 -0.09 20 1 0.16 -0.44 -0.06 0.11 -0.18 -0.04 -0.18 0.10 0.03 21 1 -0.27 0.29 0.23 -0.04 0.06 0.07 -0.10 0.01 -0.07 28 29 30 A A A Frequencies -- 1258.5785 1304.2863 1372.0092 Red. masses -- 2.3237 1.8549 1.2048 Frc consts -- 2.1687 1.8591 1.3362 IR Inten -- 6.8235 12.5163 3.9045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.00 -0.01 0.02 0.01 -0.06 2 6 -0.01 -0.04 0.01 -0.07 0.02 -0.05 0.01 -0.11 0.00 3 6 0.22 0.20 -0.01 0.09 -0.04 0.21 0.00 0.03 0.01 4 6 -0.08 -0.04 -0.02 -0.03 0.00 -0.06 0.00 -0.00 -0.00 5 1 -0.10 -0.25 0.15 -0.06 -0.03 0.14 0.00 -0.01 0.01 6 1 0.11 -0.02 -0.03 0.15 0.16 -0.06 -0.01 -0.01 -0.00 7 1 0.08 -0.04 0.13 0.13 0.00 0.13 -0.02 -0.03 0.02 8 6 -0.08 -0.07 0.00 -0.03 0.02 -0.06 -0.01 0.00 -0.00 9 1 -0.08 0.29 -0.00 -0.08 -0.00 0.17 -0.01 -0.02 0.00 10 1 0.25 -0.21 -0.03 0.09 0.05 0.16 0.05 -0.03 -0.01 11 1 0.20 0.14 -0.01 0.13 -0.16 -0.06 0.02 -0.01 -0.00 12 6 -0.08 -0.07 0.01 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 13 1 0.01 0.17 -0.27 0.01 -0.03 -0.15 -0.00 -0.00 0.00 14 1 0.21 0.14 -0.09 0.02 0.03 -0.04 -0.00 0.00 -0.01 15 1 0.12 -0.02 0.30 0.04 -0.05 -0.11 0.01 0.01 0.03 16 8 -0.03 0.03 -0.03 0.04 -0.02 0.01 0.00 -0.01 0.03 17 1 -0.04 -0.40 0.19 0.05 0.50 -0.25 0.01 0.10 -0.05 18 1 0.02 -0.10 0.01 -0.56 -0.13 -0.04 -0.10 0.93 -0.04 19 1 0.02 -0.02 -0.01 0.03 -0.04 -0.01 -0.08 0.07 0.16 20 1 -0.06 0.04 0.01 -0.05 -0.06 -0.01 -0.03 -0.06 -0.05 21 1 -0.04 0.02 -0.00 -0.06 0.02 -0.04 -0.10 0.11 0.10 31 32 33 A A A Frequencies -- 1396.3397 1399.4409 1402.3137 Red. masses -- 1.2701 1.2432 1.3320 Frc consts -- 1.4590 1.4345 1.5433 IR Inten -- 4.2508 2.5340 11.5717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 -0.02 0.01 -0.01 0.02 0.03 0.02 2 6 -0.09 -0.00 -0.02 0.04 -0.02 0.00 -0.10 -0.00 -0.01 3 6 0.03 -0.00 -0.01 -0.01 0.02 0.01 0.04 -0.00 -0.04 4 6 -0.01 0.01 -0.00 -0.03 -0.07 0.03 -0.04 -0.06 0.04 5 1 -0.01 -0.03 0.01 0.00 0.33 -0.14 0.02 0.26 -0.23 6 1 0.02 -0.05 -0.01 0.15 0.32 0.02 0.24 0.26 0.01 7 1 0.01 -0.01 0.04 0.21 0.18 -0.19 0.20 0.19 -0.19 8 6 0.01 -0.03 -0.01 0.05 -0.08 -0.04 -0.03 0.03 0.03 9 1 -0.02 0.14 0.07 -0.06 0.39 0.21 0.03 -0.13 -0.14 10 1 -0.10 0.07 0.10 -0.32 0.19 0.23 0.12 -0.09 -0.11 11 1 -0.07 0.14 -0.01 -0.24 0.34 -0.01 0.14 -0.11 0.01 12 6 -0.02 0.00 -0.10 0.01 -0.01 0.01 -0.01 -0.00 0.06 13 1 -0.15 -0.05 0.42 0.01 0.04 -0.03 0.06 0.02 -0.21 14 1 0.16 -0.13 0.39 -0.01 0.01 -0.04 -0.00 0.11 -0.16 15 1 0.20 0.12 0.42 -0.05 0.00 -0.04 -0.01 -0.10 -0.18 16 8 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.02 17 1 0.02 0.22 -0.10 -0.01 -0.08 0.04 0.02 0.24 -0.11 18 1 0.36 0.06 -0.02 -0.17 0.04 -0.00 0.48 0.07 -0.01 19 1 0.07 -0.10 -0.09 -0.01 -0.06 0.01 0.05 -0.10 -0.02 20 1 -0.00 -0.16 0.03 0.05 -0.01 -0.00 -0.07 -0.16 0.03 21 1 0.01 -0.06 -0.17 0.07 -0.00 0.04 0.01 -0.06 -0.17 34 35 36 A A A Frequencies -- 1410.1642 1434.7244 1480.0449 Red. masses -- 1.2937 1.2422 1.0468 Frc consts -- 1.5157 1.5065 1.3510 IR Inten -- 20.8467 10.0837 0.3529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 0.03 -0.02 -0.02 -0.02 -0.00 -0.01 0.01 2 6 0.06 -0.03 -0.00 0.06 0.00 0.01 -0.00 -0.01 0.01 3 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 4 6 0.01 0.00 -0.01 -0.03 -0.07 0.02 -0.00 0.01 0.03 5 1 -0.01 0.00 0.06 -0.00 0.28 -0.13 0.06 -0.16 -0.28 6 1 -0.04 -0.05 -0.00 0.14 0.28 0.02 0.21 0.06 -0.01 7 1 -0.00 -0.03 0.05 0.20 0.16 -0.17 -0.21 -0.06 -0.06 8 6 -0.01 0.01 0.00 -0.04 0.05 0.02 0.01 0.02 -0.03 9 1 0.00 -0.07 -0.02 0.03 -0.27 -0.12 -0.09 -0.18 0.39 10 1 0.08 -0.04 -0.04 0.23 -0.13 -0.14 0.24 -0.08 -0.00 11 1 0.04 -0.07 -0.00 0.16 -0.23 0.01 -0.34 -0.01 0.00 12 6 0.00 -0.01 0.00 -0.00 0.00 -0.07 -0.01 -0.03 -0.00 13 1 0.00 0.04 -0.00 -0.10 -0.02 0.28 -0.03 0.39 0.06 14 1 0.01 0.02 -0.03 0.06 -0.12 0.24 0.28 0.08 0.12 15 1 -0.03 -0.01 -0.04 0.08 0.11 0.28 -0.16 -0.01 -0.15 16 8 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 17 1 -0.01 -0.08 0.04 -0.01 -0.14 0.06 0.00 -0.01 -0.00 18 1 -0.20 0.12 -0.01 -0.26 -0.05 0.01 -0.01 0.02 0.01 19 1 0.11 -0.45 -0.20 -0.02 0.01 0.01 0.05 0.13 -0.21 20 1 0.36 -0.42 0.07 0.07 0.18 -0.02 0.17 -0.00 0.02 21 1 0.45 -0.20 -0.24 0.02 0.06 0.19 -0.16 0.03 -0.04 37 38 39 A A A Frequencies -- 1488.6790 1494.2257 1497.2328 Red. masses -- 1.0451 1.0454 1.0563 Frc consts -- 1.3647 1.3752 1.3951 IR Inten -- 1.6790 0.9159 6.9967 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.03 -0.02 0.01 2 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.04 -0.02 -0.00 3 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 4 6 -0.04 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.02 5 1 0.02 0.19 -0.24 0.03 -0.11 -0.14 -0.02 0.12 0.05 6 1 0.41 -0.34 -0.07 0.09 0.04 -0.00 0.04 -0.16 -0.02 7 1 0.14 -0.12 0.42 -0.14 -0.04 -0.04 0.14 -0.01 0.18 8 6 0.02 0.01 0.00 -0.03 -0.02 -0.02 0.00 -0.01 0.02 9 1 -0.02 0.06 0.10 0.04 -0.20 -0.19 0.05 0.22 -0.23 10 1 -0.04 -0.04 -0.16 0.14 0.10 0.44 -0.25 0.05 -0.11 11 1 -0.16 -0.14 0.01 0.33 0.37 -0.03 0.16 -0.10 0.00 12 6 0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.00 -0.01 0.00 13 1 0.04 0.07 -0.11 0.07 0.10 -0.21 -0.00 0.22 -0.01 14 1 -0.13 -0.14 0.11 -0.22 -0.22 0.17 0.13 0.03 0.07 15 1 -0.21 0.15 0.08 -0.35 0.23 0.10 -0.12 -0.00 -0.11 16 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 17 1 -0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 0.08 -0.04 18 1 0.02 -0.03 -0.00 0.03 0.01 0.00 0.07 0.06 -0.00 19 1 -0.07 -0.14 0.25 0.02 -0.04 -0.04 0.14 -0.07 -0.39 20 1 -0.22 0.01 -0.02 0.06 0.03 0.00 0.44 0.31 0.00 21 1 0.18 -0.03 0.05 0.02 0.01 0.04 -0.10 0.13 0.29 40 41 42 A A A Frequencies -- 1499.2869 1508.8205 1511.3359 Red. masses -- 1.0606 1.0553 1.0527 Frc consts -- 1.4047 1.4154 1.4167 IR Inten -- 8.7321 2.8245 3.9469 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.03 0.02 0.01 -0.01 0.01 -0.00 0.02 2 6 0.04 -0.01 0.02 0.02 0.01 -0.00 0.00 -0.00 0.01 3 6 -0.01 0.01 0.02 -0.00 -0.03 0.01 0.01 -0.01 -0.03 4 6 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.03 5 1 0.04 0.00 -0.21 -0.01 -0.02 0.10 -0.10 0.30 0.43 6 1 0.23 -0.01 -0.02 -0.14 0.07 0.02 -0.30 -0.12 0.01 7 1 -0.05 -0.06 0.07 -0.00 0.04 -0.10 0.40 0.14 0.09 8 6 0.00 -0.01 0.02 -0.01 -0.00 0.02 -0.00 0.01 -0.01 9 1 0.05 0.16 -0.21 0.05 0.13 -0.24 -0.04 -0.14 0.19 10 1 -0.19 0.03 -0.11 -0.18 0.05 -0.06 0.17 -0.05 0.03 11 1 0.15 -0.11 0.00 0.20 -0.07 0.00 -0.16 0.03 0.00 12 6 0.01 0.01 -0.01 -0.00 -0.04 -0.01 0.02 -0.01 0.00 13 1 0.01 -0.11 -0.02 -0.04 0.51 0.09 0.05 0.11 -0.13 14 1 -0.12 -0.06 -0.01 0.36 0.06 0.23 -0.10 -0.13 0.12 15 1 0.01 0.04 0.07 -0.24 0.02 -0.19 -0.24 0.14 0.04 16 8 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.01 -0.09 0.04 -0.00 -0.02 0.01 -0.00 -0.02 0.01 18 1 -0.16 0.01 0.02 -0.06 -0.02 -0.00 0.04 0.01 0.01 19 1 0.01 0.44 -0.20 -0.10 0.02 0.28 0.01 0.21 -0.11 20 1 0.08 -0.33 0.04 -0.31 -0.15 -0.01 0.04 -0.13 0.02 21 1 -0.36 -0.05 -0.42 0.08 -0.07 -0.13 -0.20 -0.01 -0.18 43 44 45 A A A Frequencies -- 1525.2870 2955.2719 3016.5257 Red. masses -- 1.0689 1.0833 1.0369 Frc consts -- 1.4652 5.5743 5.5588 IR Inten -- 15.2925 48.8413 19.4729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 2 6 0.03 0.00 0.01 -0.00 -0.01 -0.08 -0.00 0.00 -0.00 3 6 -0.05 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.03 -0.03 5 1 -0.01 0.24 -0.04 0.01 -0.00 0.01 -0.40 -0.00 -0.09 6 1 0.16 -0.27 -0.04 -0.01 -0.00 -0.04 0.07 -0.02 0.55 7 1 0.20 -0.04 0.30 -0.00 0.00 0.00 0.16 -0.30 -0.16 8 6 -0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 9 1 0.03 -0.23 -0.09 0.01 0.00 0.01 0.34 0.03 0.10 10 1 0.15 0.06 0.35 -0.00 -0.01 0.00 -0.09 -0.19 0.08 11 1 0.18 0.30 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.43 12 6 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.08 0.01 0.24 0.02 0.00 0.00 0.01 -0.00 0.00 14 1 0.28 0.23 -0.13 -0.00 0.01 0.00 -0.01 0.01 0.01 15 1 0.26 -0.22 -0.16 -0.00 -0.01 0.00 -0.00 -0.01 0.00 16 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -0.00 -0.04 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.04 -0.01 0.01 -0.01 0.04 0.99 0.00 0.00 0.00 19 1 -0.02 0.08 0.03 -0.06 -0.01 -0.02 -0.06 -0.01 -0.02 20 1 -0.04 -0.03 -0.00 0.00 -0.00 -0.05 -0.00 0.00 0.04 21 1 -0.04 -0.01 -0.05 0.02 0.03 -0.01 0.02 0.05 -0.02 46 47 48 A A A Frequencies -- 3020.7386 3023.6799 3030.0736 Red. masses -- 1.0371 1.0404 1.0384 Frc consts -- 5.5755 5.6041 5.6171 IR Inten -- 49.2567 34.2449 7.7889 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.05 0.02 0.00 0.02 -0.01 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 5 1 -0.27 -0.00 -0.06 -0.03 -0.00 -0.01 0.15 0.00 0.03 6 1 0.04 -0.02 0.36 0.00 -0.00 0.03 -0.03 0.01 -0.23 7 1 0.11 -0.21 -0.11 0.00 -0.00 -0.00 -0.06 0.11 0.06 8 6 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 9 1 -0.42 -0.03 -0.12 0.05 0.00 0.01 0.17 0.01 0.05 10 1 0.10 0.23 -0.10 -0.01 -0.03 0.01 -0.04 -0.10 0.04 11 1 0.04 -0.00 0.50 -0.00 -0.00 -0.06 -0.02 -0.00 -0.24 12 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.02 -0.01 -0.01 -0.04 13 1 0.28 0.00 0.07 0.21 0.00 0.05 0.54 0.00 0.14 14 1 -0.12 0.20 0.10 -0.10 0.18 0.09 -0.22 0.40 0.19 15 1 -0.08 -0.16 0.07 -0.06 -0.12 0.05 -0.16 -0.31 0.13 16 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 0.03 -0.00 0.00 0.03 -0.00 -0.00 -0.06 19 1 -0.09 -0.02 -0.03 0.68 0.13 0.26 -0.25 -0.05 -0.09 20 1 0.00 0.00 0.03 0.01 -0.02 -0.42 0.00 0.01 0.12 21 1 0.02 0.06 -0.02 -0.13 -0.34 0.14 0.04 0.11 -0.04 49 50 51 A A A Frequencies -- 3071.2500 3076.1303 3079.6030 Red. masses -- 1.1011 1.0995 1.0993 Frc consts -- 6.1192 6.1298 6.1426 IR Inten -- 4.5312 13.9165 4.6400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.02 0.02 0.03 0.03 0.01 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.03 0.01 0.03 -0.03 -0.01 -0.05 0.03 -0.03 -0.02 5 1 -0.33 -0.00 -0.06 0.46 0.00 0.08 -0.19 -0.01 -0.05 6 1 -0.03 0.02 -0.30 0.05 -0.03 0.47 0.03 -0.01 0.16 7 1 0.05 -0.08 -0.03 -0.09 0.15 0.07 -0.18 0.34 0.17 8 6 -0.05 0.00 -0.06 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 9 1 0.63 0.05 0.16 0.18 0.01 0.05 0.08 0.01 0.02 10 1 -0.04 -0.05 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 1 0.02 0.00 0.57 0.01 0.00 0.16 0.00 0.00 0.08 12 6 0.01 -0.01 -0.00 0.04 -0.02 -0.01 -0.06 0.03 0.01 13 1 -0.10 -0.00 -0.03 -0.32 -0.01 -0.09 0.45 0.01 0.12 14 1 -0.05 0.09 0.04 -0.15 0.29 0.15 0.20 -0.38 -0.19 15 1 -0.01 -0.02 0.01 -0.01 -0.04 0.01 0.02 0.07 -0.03 16 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 19 1 -0.04 -0.01 -0.01 -0.27 -0.05 -0.10 -0.28 -0.05 -0.11 20 1 0.00 -0.00 -0.05 0.02 -0.01 -0.27 0.02 -0.00 -0.19 21 1 -0.01 -0.02 0.01 -0.07 -0.21 0.09 -0.12 -0.35 0.15 52 53 54 A A A Frequencies -- 3079.9992 3089.7247 3104.9941 Red. masses -- 1.0974 1.0987 1.1006 Frc consts -- 6.1338 6.1797 6.2517 IR Inten -- 92.5663 50.9970 15.4369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.04 -0.00 -0.04 0.06 -0.05 -0.03 0.00 -0.00 -0.00 5 1 0.43 0.01 0.08 -0.40 -0.02 -0.09 -0.03 -0.00 -0.01 6 1 0.03 -0.02 0.34 0.03 -0.02 0.17 0.00 -0.00 0.02 7 1 -0.03 0.05 0.02 -0.30 0.58 0.30 -0.03 0.06 0.03 8 6 -0.02 0.00 -0.03 0.00 -0.00 0.00 0.01 0.02 -0.01 9 1 0.29 0.02 0.07 -0.03 -0.00 -0.01 -0.06 -0.00 -0.02 10 1 -0.03 -0.05 0.01 0.02 0.04 -0.01 -0.09 -0.20 0.08 11 1 0.01 0.00 0.26 -0.00 0.00 -0.03 0.01 0.00 0.06 12 6 -0.03 0.02 0.00 0.03 -0.01 -0.01 -0.04 -0.08 0.01 13 1 0.28 0.01 0.08 -0.23 -0.00 -0.06 0.23 -0.01 0.06 14 1 0.12 -0.22 -0.11 -0.09 0.18 0.09 -0.16 0.27 0.14 15 1 -0.02 -0.01 0.01 -0.04 -0.09 0.04 0.36 0.70 -0.32 16 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.00 0.00 0.04 0.00 0.00 0.03 0.00 -0.00 -0.01 19 1 0.33 0.06 0.12 0.19 0.03 0.07 0.02 0.00 0.01 20 1 -0.02 0.01 0.34 -0.02 0.01 0.29 0.00 -0.01 -0.08 21 1 0.10 0.31 -0.13 0.05 0.15 -0.07 0.05 0.14 -0.06 55 56 57 A A A Frequencies -- 3110.8815 3112.3815 3833.9268 Red. masses -- 1.1020 1.0984 1.0665 Frc consts -- 6.2833 6.2687 9.2361 IR Inten -- 18.8352 25.1706 22.6568 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.05 0.00 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 6 1 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 0.05 -0.10 -0.05 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.05 -0.06 0.04 0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.27 0.01 0.08 0.00 0.00 0.00 10 1 -0.01 -0.02 0.01 0.33 0.78 -0.31 0.00 -0.00 -0.00 11 1 0.00 0.00 0.01 -0.02 -0.01 -0.20 -0.00 -0.00 0.00 12 6 -0.00 -0.02 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.08 -0.00 0.02 0.00 0.00 0.00 14 1 -0.06 0.11 0.05 -0.03 0.06 0.03 -0.00 -0.00 -0.00 15 1 0.06 0.11 -0.05 0.09 0.18 -0.09 0.00 0.00 0.00 16 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.01 -0.02 17 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.96 0.09 0.26 18 1 -0.00 0.00 0.06 0.00 -0.00 -0.01 0.00 0.00 -0.00 19 1 0.04 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.02 0.05 0.70 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 21 1 -0.20 -0.58 0.23 0.01 0.02 -0.01 -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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 102.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 586.554116 812.422075 974.747415 X 0.998143 -0.060907 -0.000342 Y 0.060908 0.998108 0.008465 Z -0.000174 -0.008470 0.999964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14767 0.10661 0.08886 Rotational constants (GHZ): 3.07685 2.22143 1.85150 Zero-point vibrational energy 502698.0 (Joules/Mol) 120.14771 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.87 290.09 344.11 348.14 357.37 (Kelvin) 367.23 389.12 420.52 504.10 519.39 555.91 641.15 687.74 802.30 1020.05 1214.69 1316.37 1341.40 1350.85 1389.15 1450.85 1472.18 1512.70 1588.82 1612.59 1725.77 1782.67 1810.81 1876.58 1974.02 2009.02 2013.48 2017.62 2028.91 2064.25 2129.45 2141.88 2149.86 2154.18 2157.14 2170.86 2174.48 2194.55 4251.98 4340.11 4346.17 4350.40 4359.60 4418.84 4425.87 4430.86 4431.43 4445.42 4467.39 4475.86 4478.02 5516.17 Zero-point correction= 0.191468 (Hartree/Particle) Thermal correction to Energy= 0.200869 Thermal correction to Enthalpy= 0.201813 Thermal correction to Gibbs Free Energy= 0.158771 Sum of electronic and zero-point Energies= -312.208893 Sum of electronic and thermal Energies= -312.199491 Sum of electronic and thermal Enthalpies= -312.198547 Sum of electronic and thermal Free Energies= -312.241589 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.047 35.387 90.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.780 Rotational 0.889 2.981 27.632 Vibrational 124.270 29.425 23.178 Vibration 1 0.599 1.964 3.964 Vibration 2 0.639 1.838 2.118 Vibration 3 0.657 1.781 1.809 Vibration 4 0.658 1.776 1.788 Vibration 5 0.662 1.765 1.742 Vibration 6 0.666 1.754 1.694 Vibration 7 0.674 1.728 1.593 Vibration 8 0.688 1.688 1.461 Vibration 9 0.727 1.575 1.165 Vibration 10 0.735 1.553 1.118 Vibration 11 0.755 1.499 1.014 Vibration 12 0.805 1.371 0.809 Vibration 13 0.835 1.299 0.715 Vibration 14 0.913 1.123 0.529 Q Log10(Q) Ln(Q) Total Bot 0.934172D-73 -73.029573 -168.156806 Total V=0 0.109474D+16 15.039311 34.629293 Vib (Bot) 0.944212D-86 -86.024931 -198.079723 Vib (Bot) 1 0.267370D+01 0.427112 0.983463 Vib (Bot) 2 0.988337D+00 -0.005095 -0.011731 Vib (Bot) 3 0.820154D+00 -0.086105 -0.198264 Vib (Bot) 4 0.809613D+00 -0.091722 -0.211198 Vib (Bot) 5 0.786362D+00 -0.104377 -0.240338 Vib (Bot) 6 0.762741D+00 -0.117623 -0.270837 Vib (Bot) 7 0.714425D+00 -0.146044 -0.336278 Vib (Bot) 8 0.653471D+00 -0.184774 -0.425458 Vib (Bot) 9 0.526465D+00 -0.278630 -0.641570 Vib (Bot) 10 0.507403D+00 -0.294647 -0.678449 Vib (Bot) 11 0.465854D+00 -0.331751 -0.763884 Vib (Bot) 12 0.386190D+00 -0.413199 -0.951425 Vib (Bot) 13 0.350481D+00 -0.455335 -1.048448 Vib (Bot) 14 0.279364D+00 -0.553830 -1.275241 Vib (V=0) 0.110651D+03 2.043953 4.706377 Vib (V=0) 1 0.322005D+01 0.507862 1.169396 Vib (V=0) 2 0.160761D+01 0.206182 0.474751 Vib (V=0) 3 0.146055D+01 0.164516 0.378812 Vib (V=0) 4 0.145156D+01 0.161836 0.372642 Vib (V=0) 5 0.143186D+01 0.155901 0.358975 Vib (V=0) 6 0.141202D+01 0.149840 0.345019 Vib (V=0) 7 0.137201D+01 0.137357 0.316277 Vib (V=0) 8 0.132281D+01 0.121499 0.279762 Vib (V=0) 9 0.122606D+01 0.088512 0.203807 Vib (V=0) 10 0.121236D+01 0.083632 0.192570 Vib (V=0) 11 0.118339D+01 0.073127 0.168382 Vib (V=0) 12 0.113178D+01 0.053761 0.123790 Vib (V=0) 13 0.111060D+01 0.045559 0.104904 Vib (V=0) 14 0.107275D+01 0.030499 0.070227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405528D+08 7.608021 17.518116 Rotational 0.243970D+06 5.387337 12.404801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003500 0.000012145 0.000018844 2 6 0.000040675 -0.000004034 -0.000020686 3 6 -0.000032852 0.000010468 -0.000010783 4 6 -0.000008253 0.000006540 0.000012489 5 1 0.000008570 -0.000006015 -0.000002831 6 1 0.000003814 0.000000761 -0.000001384 7 1 -0.000000197 0.000001969 -0.000004588 8 6 0.000006997 0.000000881 0.000004638 9 1 0.000006011 -0.000002707 0.000003196 10 1 0.000004235 -0.000004996 -0.000001836 11 1 0.000004077 0.000000803 -0.000003113 12 6 0.000000518 -0.000001594 0.000014867 13 1 0.000003996 0.000006308 -0.000003439 14 1 -0.000001714 -0.000004711 -0.000006204 15 1 0.000001198 -0.000004307 -0.000000120 16 8 -0.000043693 0.000001500 -0.000004685 17 1 0.000022973 0.000002270 0.000008355 18 1 -0.000008351 -0.000001604 0.000001052 19 1 -0.000006376 -0.000006825 -0.000003769 20 1 0.000003197 -0.000005659 0.000005084 21 1 -0.000001321 -0.000001194 -0.000005087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043693 RMS 0.000011074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024214 RMS 0.000005470 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 --- 0.00145 0.00197 0.00223 0.00301 0.00326 Eigenvalues --- 0.00598 0.04056 0.04315 0.04465 0.04497 Eigenvalues --- 0.04524 0.04569 0.04608 0.04650 0.04686 Eigenvalues --- 0.04825 0.04867 0.05107 0.06085 0.07170 Eigenvalues --- 0.11785 0.11807 0.12041 0.12120 0.12400 Eigenvalues --- 0.12501 0.13494 0.13983 0.14272 0.14418 Eigenvalues --- 0.14669 0.15265 0.15621 0.17408 0.17919 Eigenvalues --- 0.19859 0.21844 0.26347 0.26511 0.26674 Eigenvalues --- 0.28424 0.30076 0.31320 0.32753 0.32821 Eigenvalues --- 0.32909 0.33014 0.33138 0.33385 0.33455 Eigenvalues --- 0.33693 0.34086 0.34294 0.34423 0.34502 Eigenvalues --- 0.35164 0.52893 Angle between quadratic step and forces= 77.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029551 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88600 -0.00001 0.00000 -0.00005 -0.00005 2.88594 R2 2.06817 0.00001 0.00000 0.00002 0.00002 2.06819 R3 2.06193 -0.00000 0.00000 -0.00001 -0.00001 2.06192 R4 2.06198 0.00000 0.00000 0.00001 0.00001 2.06200 R5 2.93084 -0.00000 0.00000 -0.00007 -0.00007 2.93077 R6 2.71445 0.00001 0.00000 0.00006 0.00006 2.71451 R7 2.07869 0.00000 0.00000 0.00002 0.00002 2.07871 R8 2.90746 -0.00000 0.00000 0.00001 0.00001 2.90747 R9 2.91064 0.00000 0.00000 0.00001 0.00001 2.91065 R10 2.90664 -0.00000 0.00000 -0.00001 -0.00001 2.90663 R11 2.06492 0.00001 0.00000 0.00002 0.00002 2.06494 R12 2.06776 -0.00000 0.00000 -0.00001 -0.00001 2.06775 R13 2.06331 0.00000 0.00000 0.00001 0.00001 2.06332 R14 2.06570 0.00001 0.00000 0.00001 0.00001 2.06572 R15 2.05924 -0.00001 0.00000 -0.00001 -0.00001 2.05923 R16 2.06766 -0.00000 0.00000 -0.00001 -0.00001 2.06765 R17 2.06573 0.00000 0.00000 0.00000 0.00000 2.06574 R18 2.06444 0.00001 0.00000 0.00002 0.00002 2.06446 R19 2.06101 -0.00000 0.00000 -0.00001 -0.00001 2.06100 R20 1.81941 -0.00002 0.00000 -0.00005 -0.00005 1.81936 A1 1.91649 0.00001 0.00000 0.00005 0.00005 1.91653 A2 1.94395 -0.00001 0.00000 -0.00001 -0.00001 1.94393 A3 1.95124 0.00000 0.00000 0.00003 0.00003 1.95127 A4 1.88154 0.00000 0.00000 0.00007 0.00007 1.88161 A5 1.86845 -0.00001 0.00000 -0.00008 -0.00008 1.86837 A6 1.89934 -0.00000 0.00000 -0.00006 -0.00006 1.89928 A7 2.02223 -0.00001 0.00000 0.00002 0.00002 2.02225 A8 1.92077 -0.00001 0.00000 -0.00003 -0.00003 1.92075 A9 1.88944 0.00000 0.00000 -0.00002 -0.00002 1.88942 A10 1.87216 0.00001 0.00000 0.00007 0.00007 1.87222 A11 1.85974 0.00000 0.00000 0.00005 0.00005 1.85979 A12 1.89554 -0.00001 0.00000 -0.00010 -0.00010 1.89544 A13 1.91110 -0.00001 0.00000 -0.00006 -0.00006 1.91104 A14 1.89110 0.00001 0.00000 0.00013 0.00013 1.89122 A15 1.94451 -0.00000 0.00000 0.00003 0.00003 1.94454 A16 1.89567 -0.00001 0.00000 -0.00007 -0.00007 1.89560 A17 1.91490 0.00000 0.00000 -0.00002 -0.00002 1.91488 A18 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A19 1.91960 0.00001 0.00000 0.00008 0.00008 1.91968 A20 1.94527 0.00000 0.00000 0.00001 0.00001 1.94528 A21 1.95854 -0.00000 0.00000 -0.00002 -0.00002 1.95852 A22 1.87639 -0.00001 0.00000 -0.00002 -0.00002 1.87637 A23 1.87441 -0.00000 0.00000 -0.00004 -0.00004 1.87437 A24 1.88636 0.00000 0.00000 -0.00002 -0.00002 1.88634 A25 1.92506 0.00000 0.00000 -0.00001 -0.00001 1.92505 A26 1.94179 0.00000 0.00000 0.00003 0.00003 1.94182 A27 1.93765 -0.00000 0.00000 -0.00002 -0.00002 1.93763 A28 1.89260 -0.00000 0.00000 0.00001 0.00001 1.89262 A29 1.88054 -0.00000 0.00000 -0.00001 -0.00001 1.88053 A30 1.88428 0.00000 0.00000 0.00000 0.00000 1.88428 A31 1.91969 0.00001 0.00000 0.00009 0.00009 1.91978 A32 1.95363 -0.00001 0.00000 -0.00007 -0.00007 1.95357 A33 1.93758 -0.00000 0.00000 -0.00001 -0.00001 1.93757 A34 1.87342 -0.00000 0.00000 -0.00002 -0.00002 1.87340 A35 1.88824 -0.00000 0.00000 -0.00001 -0.00001 1.88823 A36 1.88891 0.00000 0.00000 0.00002 0.00002 1.88893 A37 1.89509 0.00000 0.00000 0.00001 0.00001 1.89510 D1 3.13762 -0.00000 0.00000 -0.00014 -0.00014 3.13748 D2 -1.01840 0.00000 0.00000 -0.00006 -0.00006 -1.01846 D3 1.05085 -0.00000 0.00000 -0.00020 -0.00020 1.05065 D4 -1.06268 -0.00000 0.00000 -0.00003 -0.00003 -1.06271 D5 1.06449 0.00001 0.00000 0.00005 0.00005 1.06455 D6 3.13374 -0.00000 0.00000 -0.00009 -0.00009 3.13365 D7 1.06643 -0.00000 0.00000 -0.00009 -0.00009 1.06635 D8 -3.08958 0.00001 0.00000 -0.00001 -0.00001 -3.08959 D9 -1.02033 -0.00000 0.00000 -0.00015 -0.00015 -1.02048 D10 -1.04184 -0.00000 0.00000 -0.00037 -0.00037 -1.04221 D11 -3.10670 0.00000 0.00000 -0.00032 -0.00032 -3.10702 D12 1.07963 -0.00000 0.00000 -0.00042 -0.00042 1.07920 D13 3.08851 -0.00000 0.00000 -0.00040 -0.00040 3.08811 D14 1.02365 0.00000 0.00000 -0.00035 -0.00035 1.02330 D15 -1.07321 -0.00000 0.00000 -0.00045 -0.00045 -1.07366 D16 1.06103 -0.00000 0.00000 -0.00034 -0.00034 1.06069 D17 -1.00382 0.00000 0.00000 -0.00030 -0.00030 -1.00412 D18 -3.10068 -0.00000 0.00000 -0.00040 -0.00040 -3.10108 D19 0.89955 -0.00000 0.00000 -0.00128 -0.00128 0.89827 D20 3.11357 -0.00001 0.00000 -0.00123 -0.00123 3.11234 D21 -1.16594 0.00000 0.00000 -0.00119 -0.00119 -1.16713 D22 -3.02328 -0.00000 0.00000 -0.00026 -0.00026 -3.02355 D23 -0.94395 -0.00000 0.00000 -0.00023 -0.00023 -0.94418 D24 1.17453 -0.00001 0.00000 -0.00026 -0.00026 1.17427 D25 -0.96127 0.00000 0.00000 -0.00019 -0.00019 -0.96146 D26 1.11806 0.00001 0.00000 -0.00016 -0.00016 1.11791 D27 -3.04664 0.00000 0.00000 -0.00019 -0.00019 -3.04683 D28 1.12070 -0.00000 0.00000 -0.00024 -0.00024 1.12045 D29 -3.08316 0.00000 0.00000 -0.00021 -0.00021 -3.08337 D30 -0.96467 -0.00000 0.00000 -0.00024 -0.00024 -0.96491 D31 3.11084 -0.00000 0.00000 -0.00032 -0.00032 3.11052 D32 -1.07133 -0.00000 0.00000 -0.00029 -0.00029 -1.07162 D33 1.02763 -0.00000 0.00000 -0.00028 -0.00028 1.02735 D34 1.03620 -0.00000 0.00000 -0.00028 -0.00028 1.03593 D35 3.13722 0.00000 0.00000 -0.00025 -0.00025 3.13697 D36 -1.04701 0.00000 0.00000 -0.00024 -0.00024 -1.04725 D37 -1.05147 0.00000 0.00000 -0.00020 -0.00020 -1.05168 D38 1.04954 0.00000 0.00000 -0.00018 -0.00018 1.04936 D39 -3.13469 0.00000 0.00000 -0.00017 -0.00017 -3.13486 D40 3.07479 0.00001 0.00000 -0.00010 -0.00010 3.07469 D41 -1.12737 0.00001 0.00000 -0.00011 -0.00011 -1.12748 D42 0.98551 0.00000 0.00000 -0.00014 -0.00014 0.98537 D43 -1.08914 0.00000 0.00000 -0.00017 -0.00017 -1.08931 D44 0.99189 0.00000 0.00000 -0.00018 -0.00018 0.99171 D45 3.10477 -0.00000 0.00000 -0.00021 -0.00021 3.10455 D46 0.98661 -0.00001 0.00000 -0.00027 -0.00027 0.98634 D47 3.06764 -0.00001 0.00000 -0.00028 -0.00028 3.06736 D48 -1.10267 -0.00001 0.00000 -0.00031 -0.00031 -1.10298 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.609134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5272 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5509 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4364 -DE/DX = 0.0 ! ! R7 R(2,18) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5386 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5402 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5381 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0919 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0931 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0942 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0931 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0925 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0906 -DE/DX = 0.0 ! ! R20 R(16,17) 0.9628 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.8066 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.38 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.7978 -DE/DX = 0.0 ! ! A4 A(19,1,20) 107.8041 -DE/DX = 0.0 ! ! A5 A(19,1,21) 107.0546 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.824 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8652 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.0521 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.2568 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.2666 -DE/DX = 0.0 ! ! A11 A(3,2,18) 106.5551 -DE/DX = 0.0 ! ! A12 A(16,2,18) 108.6064 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.498 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.3518 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.4123 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.6139 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.7158 -DE/DX = 0.0 ! ! A18 A(8,3,12) 109.1931 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9848 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4556 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.2162 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5091 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3956 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.0802 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.2977 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.2566 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.0194 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.4382 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.747 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9611 -DE/DX = 0.0 ! ! A31 A(3,12,13) 109.99 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.935 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.0153 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3393 -DE/DX = 0.0 ! ! A35 A(13,12,15) 108.1879 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.2266 -DE/DX = 0.0 ! ! A37 A(2,16,17) 108.5809 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.7721 -DE/DX = 0.0 ! ! D2 D(19,1,2,16) -58.3499 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 60.2092 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -60.887 -DE/DX = 0.0 ! ! D5 D(20,1,2,16) 60.9909 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 179.5501 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 61.1022 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) -177.0199 -DE/DX = 0.0 ! ! D9 D(21,1,2,18) -58.4607 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -59.6933 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -178.0009 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 61.858 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 176.9585 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 58.6509 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -61.4902 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) 60.7928 -DE/DX = 0.0 ! ! D17 D(18,2,3,8) -57.5149 -DE/DX = 0.0 ! ! D18 D(18,2,3,12) -177.6559 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) 51.5406 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 178.3945 -DE/DX = 0.0 ! ! D21 D(18,2,16,17) -66.8035 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -173.2213 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -54.0843 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 67.2958 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -55.0769 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 64.0602 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -174.5598 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 64.2112 -DE/DX = 0.0 ! ! D29 D(12,3,4,6) -176.6518 -DE/DX = 0.0 ! ! D30 D(12,3,4,7) -55.2718 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) 178.238 -DE/DX = 0.0 ! ! D32 D(2,3,8,10) -61.3827 -DE/DX = 0.0 ! ! D33 D(2,3,8,11) 58.8788 -DE/DX = 0.0 ! ! D34 D(4,3,8,9) 59.37 -DE/DX = 0.0 ! ! D35 D(4,3,8,10) 179.7492 -DE/DX = 0.0 ! ! D36 D(4,3,8,11) -59.9893 -DE/DX = 0.0 ! ! D37 D(12,3,8,9) -60.2451 -DE/DX = 0.0 ! ! D38 D(12,3,8,10) 60.1342 -DE/DX = 0.0 ! ! D39 D(12,3,8,11) -179.6043 -DE/DX = 0.0 ! ! D40 D(2,3,12,13) 176.1723 -DE/DX = 0.0 ! ! D41 D(2,3,12,14) -64.5935 -DE/DX = 0.0 ! ! D42 D(2,3,12,15) 56.4654 -DE/DX = 0.0 ! ! D43 D(4,3,12,13) -62.4032 -DE/DX = 0.0 ! ! D44 D(4,3,12,14) 56.8311 -DE/DX = 0.0 ! ! D45 D(4,3,12,15) 177.89 -DE/DX = 0.0 ! ! D46 D(8,3,12,13) 56.5286 -DE/DX = 0.0 ! ! D47 D(8,3,12,14) 175.7629 -DE/DX = 0.0 ! ! D48 D(8,3,12,15) -63.1782 -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 0.608447D+00 0.154652D+01 0.515863D+01 x -0.260567D+00 -0.662296D+00 -0.220918D+01 y -0.372108D+00 -0.945804D+00 -0.315486D+01 z -0.404781D+00 -0.102885D+01 -0.343188D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.794388D+02 0.117716D+02 0.130977D+02 aniso 0.743320D+01 0.110149D+01 0.122557D+01 xx 0.806652D+02 0.119534D+02 0.132999D+02 yx -0.172091D+01 -0.255012D+00 -0.283739D+00 yy 0.768841D+02 0.113931D+02 0.126765D+02 zx 0.321262D+01 0.476061D+00 0.529689D+00 zy 0.487597D+00 0.722545D-01 0.803939D-01 zz 0.807670D+02 0.119684D+02 0.133167D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.19369148 -0.03776849 0.15294991 6 -1.18441812 1.71571942 -1.91410382 6 0.82263939 2.75377004 -3.78065741 6 2.82448177 4.26577133 -2.31102094 1 4.11653268 5.19264209 -3.62837224 1 1.95674913 5.74014412 -1.14960985 1 3.95953474 3.06347811 -1.07676802 6 -0.50548709 4.54445185 -5.65184937 1 0.86814789 5.35860354 -6.96235196 1 -1.93977157 3.55110475 -6.74572444 1 -1.42893504 6.10433983 -4.65725347 6 2.10658356 0.60657759 -5.26039395 1 3.41718741 1.39227098 -6.65044772 1 3.19436131 -0.63873871 -4.02434019 1 0.71435191 -0.53572556 -6.26269447 8 -3.07359913 0.44144959 -3.38905250 1 -4.31554111 -0.25980496 -2.25941524 1 -2.05698033 3.36806283 -1.00340764 1 -1.75666186 -0.65017295 1.36100345 1 0.68231929 -1.72389499 -0.64777219 1 1.17552110 0.90955181 1.36934568 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.608447D+00 0.154652D+01 0.515863D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.608447D+00 0.154652D+01 0.515863D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.794388D+02 0.117716D+02 0.130977D+02 aniso 0.743320D+01 0.110149D+01 0.122557D+01 xx 0.786892D+02 0.116605D+02 0.129741D+02 yx 0.238923D+01 0.354047D+00 0.393930D+00 yy 0.790052D+02 0.117074D+02 0.130262D+02 zx -0.648001D+00 -0.960239D-01 -0.106841D+00 zy -0.334877D+01 -0.496236D+00 -0.552137D+00 zz 0.806220D+02 0.119469D+02 0.132928D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H14O1\ESSELMAN\25-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H14O 3,3-dimethyl-2-butanol\\0,1\C,-0.1290138517,-0.01 78814734,-0.0221739474\C,0.0188266684,0.0140321389,1.4975213893\C,1.47 33382947,0.0251254533,2.0357371487\C,2.2087914768,-1.2375083782,1.5540 275673\H,3.1928943232,-1.299025702,2.0249528846\H,1.659684931,-2.14612 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CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 44 minutes 12.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 48.5 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 17:15:48 2025.