Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262357/Gau-303578.inp" -scrdir="/scratch/webmo-1704971/262357/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 303579. 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 -60. D17 60. D18 -180. 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) -60.0 estimate D2E/DX2 ! ! D2 D(19,1,2,16) 180.0 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) -180.0 estimate D2E/DX2 ! ! D8 D(21,1,2,16) 60.0 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) 60.0 estimate D2E/DX2 ! ! D14 D(16,2,3,8) -60.0 estimate D2E/DX2 ! ! D15 D(16,2,3,12) 180.0 estimate D2E/DX2 ! ! D16 D(18,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(18,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(18,2,3,12) -60.0 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 0.513831 0.889981 -0.363333 20 1 0 0.513831 -0.889981 -0.363333 21 1 0 -1.027662 0.000000 -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 2.928185 3.915180 17 H 2.690000 2.098214 3.398250 3.877985 4.907355 18 H 2.163046 1.090000 2.163046 3.462461 4.294772 19 H 1.090000 2.163046 2.740870 3.317082 4.122426 20 H 1.090000 2.163046 2.740870 2.554754 3.538097 21 H 1.090000 2.163046 3.462461 3.934374 4.963762 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 3.080995 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 2.548012 3.294293 2.928185 3.915180 3.294293 17 H 3.491972 4.068644 3.877985 4.907355 4.068644 18 H 3.737486 3.737486 2.740870 3.737486 2.514809 19 H 3.960606 2.835819 4.162607 4.828941 4.340783 20 H 2.835819 1.888280 4.162607 4.828941 4.691553 21 H 4.122426 3.538097 4.669429 5.564459 4.828941 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 2.548012 3.838524 4.635583 4.124605 4.124605 17 H 3.491972 4.604212 5.499285 4.765907 4.765907 18 H 3.080996 2.740870 3.737486 3.080996 2.514809 19 H 4.691553 2.554754 3.538097 1.888280 2.835819 20 H 4.340783 3.317082 4.122426 2.835819 3.960606 21 H 4.828941 3.934374 4.963762 3.538097 4.122426 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 3.426188 3.684599 2.488748 0.000000 20 H 2.716389 3.035830 3.059760 1.779963 0.000000 21 H 2.716389 2.482794 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 -0.638492 0.038318 1.533272 5 1 0 -1.667343 0.078614 1.890962 6 1 0 -0.153444 -0.857017 1.922121 7 1 0 -0.099695 0.921545 1.876359 8 6 0 -1.392656 -1.249368 -0.490923 9 1 0 -2.421507 -1.209072 -0.133234 10 1 0 -1.387651 -1.277555 -1.580547 11 1 0 -0.907608 -2.144703 -0.102075 12 6 0 -1.316717 1.263463 -0.555578 13 1 0 -2.345568 1.303759 -0.197888 14 1 0 -0.777919 2.146690 -0.212492 15 1 0 -1.311711 1.235276 -1.645202 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 1.098375 2.084759 -0.415677 20 1 0 1.578417 1.217611 1.062795 21 1 0 2.612274 1.149128 -0.384519 --------------------------------------------------------------------- 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 347.5887480411 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 -0.014933 0.003206 -0.005924 2 C 0.147415 5.167114 -0.066621 -0.031944 0.026820 -0.011866 3 C 0.090007 -0.066621 5.371086 0.155256 -0.026675 -0.006196 4 C -0.014933 -0.031944 0.155256 5.497157 0.412177 0.404408 5 H 0.003206 0.026820 -0.026675 0.412177 0.565389 -0.028487 6 H -0.005924 -0.011866 -0.006196 0.404408 -0.028487 0.524469 7 H -0.002690 -0.018442 -0.001809 0.371212 -0.029675 -0.028425 8 C -0.120849 0.125165 0.042258 -0.116274 -0.021586 -0.013107 9 H -0.000087 0.028495 -0.036687 -0.019538 0.002197 -0.000037 10 H 0.001073 -0.032169 0.033198 0.032758 -0.000080 -0.000097 11 H -0.001672 -0.016892 -0.014856 -0.025750 -0.000047 0.002205 12 C -0.050829 0.048923 0.150096 -0.212820 -0.017519 0.024463 13 H 0.005679 0.016545 -0.031757 -0.008306 0.002312 0.000054 14 H -0.006205 -0.008400 -0.022862 -0.013939 -0.000160 -0.000040 15 H -0.010590 -0.003523 0.000219 0.020675 0.000023 -0.000411 16 O -0.010961 0.198913 -0.023495 -0.019268 0.000193 -0.006479 17 H -0.027215 0.050233 -0.030548 0.017607 0.000017 -0.000219 18 H -0.025996 0.391281 -0.000901 0.003292 -0.000163 -0.000227 19 H 0.414229 -0.040165 -0.002853 0.011531 -0.000171 0.000084 20 H 0.443989 -0.060608 0.025232 -0.025914 0.000261 0.001012 21 H 0.400887 -0.037561 0.008212 0.001057 0.000007 -0.000044 7 8 9 10 11 12 1 C -0.002690 -0.120849 -0.000087 0.001073 -0.001672 -0.050829 2 C -0.018442 0.125165 0.028495 -0.032169 -0.016892 0.048923 3 C -0.001809 0.042258 -0.036687 0.033198 -0.014856 0.150096 4 C 0.371212 -0.116274 -0.019538 0.032758 -0.025750 -0.212820 5 H -0.029675 -0.021586 0.002197 -0.000080 -0.000047 -0.017519 6 H -0.028425 -0.013107 -0.000037 -0.000097 0.002205 0.024463 7 H 0.593727 0.027342 0.000046 -0.000566 -0.000010 -0.008258 8 C 0.027342 5.517015 0.411751 0.360147 0.419622 -0.099021 9 H 0.000046 0.411751 0.573596 -0.030543 -0.029162 -0.014594 10 H -0.000566 0.360147 -0.030543 0.574709 -0.026951 -0.025442 11 H -0.000010 0.419622 -0.029162 -0.026951 0.524760 0.028453 12 C -0.008258 -0.099021 -0.014594 -0.025442 0.028453 5.413244 13 H -0.000010 -0.024483 0.002423 -0.000031 0.000081 0.421238 14 H 0.001423 0.026275 0.000032 -0.000030 -0.000464 0.395399 15 H -0.000163 -0.008819 -0.000189 0.001676 -0.000126 0.380890 16 O -0.000132 -0.033401 0.000439 0.002014 -0.006341 0.033752 17 H 0.000132 0.005188 0.000031 -0.000108 -0.000240 -0.010262 18 H -0.000385 -0.012363 -0.000128 0.002289 0.000095 -0.006151 19 H -0.000448 -0.000071 -0.000030 0.000031 0.000033 -0.024112 20 H -0.002529 0.001016 -0.000007 0.000021 0.000024 -0.003585 21 H 0.000596 0.003278 0.000020 -0.000027 -0.000035 0.003069 13 14 15 16 17 18 1 C 0.005679 -0.006205 -0.010590 -0.010961 -0.027215 -0.025996 2 C 0.016545 -0.008400 -0.003523 0.198913 0.050233 0.391281 3 C -0.031757 -0.022862 0.000219 -0.023495 -0.030548 -0.000901 4 C -0.008306 -0.013939 0.020675 -0.019268 0.017607 0.003292 5 H 0.002312 -0.000160 0.000023 0.000193 0.000017 -0.000163 6 H 0.000054 -0.000040 -0.000411 -0.006479 -0.000219 -0.000227 7 H -0.000010 0.001423 -0.000163 -0.000132 0.000132 -0.000385 8 C -0.024483 0.026275 -0.008819 -0.033401 0.005188 -0.012363 9 H 0.002423 0.000032 -0.000189 0.000439 0.000031 -0.000128 10 H -0.000031 -0.000030 0.001676 0.002014 -0.000108 0.002289 11 H 0.000081 -0.000464 -0.000126 -0.006341 -0.000240 0.000095 12 C 0.421238 0.395399 0.380890 0.033752 -0.010262 -0.006151 13 H 0.552762 -0.027206 -0.027878 -0.000245 0.000024 -0.000138 14 H -0.027206 0.585077 -0.031485 -0.000711 0.000002 -0.000653 15 H -0.027878 -0.031485 0.561164 0.000021 -0.000022 0.001339 16 O -0.000245 -0.000711 0.000021 8.187326 0.203958 -0.047721 17 H 0.000024 0.000002 -0.000022 0.203958 0.528291 -0.006520 18 H -0.000138 -0.000653 0.001339 -0.047721 -0.006520 0.623308 19 H 0.000716 -0.002043 0.000306 0.008980 0.000416 -0.003887 20 H -0.000196 -0.000286 0.000102 -0.005875 -0.000809 0.005993 21 H 0.000001 0.000427 -0.000117 -0.007168 0.005278 -0.007245 19 20 21 1 C 0.414229 0.443989 0.400887 2 C -0.040165 -0.060608 -0.037561 3 C -0.002853 0.025232 0.008212 4 C 0.011531 -0.025914 0.001057 5 H -0.000171 0.000261 0.000007 6 H 0.000084 0.001012 -0.000044 7 H -0.000448 -0.002529 0.000596 8 C -0.000071 0.001016 0.003278 9 H -0.000030 -0.000007 0.000020 10 H 0.000031 0.000021 -0.000027 11 H 0.000033 0.000024 -0.000035 12 C -0.024112 -0.003585 0.003069 13 H 0.000716 -0.000196 0.000001 14 H -0.002043 -0.000286 0.000427 15 H 0.000306 0.000102 -0.000117 16 O 0.008980 -0.005875 -0.007168 17 H 0.000416 -0.000809 0.005278 18 H -0.003887 0.005993 -0.007245 19 H 0.579920 -0.032930 -0.025470 20 H -0.032930 0.554314 -0.028584 21 H -0.025470 -0.028584 0.578364 Mulliken charges: 1 1 C -0.453155 2 C 0.127287 3 C 0.389695 4 C -0.438443 5 H 0.111961 6 H 0.144863 7 H 0.099064 8 C -0.489082 9 H 0.111973 10 H 0.108127 11 H 0.147274 12 C -0.426935 13 H 0.118415 14 H 0.105850 15 H 0.116910 16 O -0.473799 17 H 0.264768 18 H 0.084880 19 H 0.115938 20 H 0.129357 21 H 0.105054 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 -0.082556 8 C -0.121709 12 C -0.085760 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= 3.475887480411D+02 E-N=-1.421749309792D+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 -0.002615858 0.004687420 0.003992135 5 1 0.001729880 -0.001838244 -0.000896938 6 1 0.001961944 -0.001920882 -0.001870466 7 1 0.005793294 -0.004483323 0.001638082 8 6 -0.000601446 -0.002055133 -0.008381478 9 1 0.000566055 0.000614076 0.003296040 10 1 -0.000272495 0.000774661 0.004163354 11 1 0.000183359 0.001368969 0.002978176 12 6 -0.006277854 -0.007073717 0.001774557 13 1 0.000767697 0.002047577 -0.000197876 14 1 0.005869380 0.004708036 0.001883170 15 1 0.001879759 0.004405303 -0.001143483 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 -0.004711142 -0.001279122 -0.004256147 20 1 -0.004494002 0.001991643 -0.002972119 21 1 -0.000546894 0.000598217 -0.003762220 ------------------------------------------------------------------- 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 -0.00185 0.00000 -0.00455 -0.00455 2.05525 R3 2.05980 -0.00275 0.00000 -0.00679 -0.00679 2.05301 R4 2.05980 0.00177 0.00000 0.00436 0.00436 2.06417 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 0.00519 0.00000 0.01532 0.01532 2.92550 R9 2.91018 0.00206 0.00000 0.00607 0.00607 2.91625 R10 2.91018 0.00362 0.00000 0.01069 0.01069 2.92087 R11 2.05980 0.00133 0.00000 0.00328 0.00328 2.06309 R12 2.05980 0.00002 0.00000 0.00005 0.00005 2.05985 R13 2.05980 -0.00164 0.00000 -0.00404 -0.00404 2.05576 R14 2.05980 0.00163 0.00000 0.00403 0.00403 2.06383 R15 2.05980 0.00215 0.00000 0.00530 0.00530 2.06510 R16 2.05980 -0.00021 0.00000 -0.00052 -0.00052 2.05928 R17 2.05980 0.00066 0.00000 0.00163 0.00163 2.06143 R18 2.05980 -0.00188 0.00000 -0.00465 -0.00465 2.05516 R19 2.05980 0.00233 0.00000 0.00574 0.00574 2.06555 R20 1.98421 -0.06519 0.00000 -0.14196 -0.14196 1.84226 A1 1.91063 0.00636 0.00000 0.03345 0.03296 1.94359 A2 1.91063 0.00474 0.00000 0.02605 0.02555 1.93618 A3 1.91063 0.00194 0.00000 0.00395 0.00398 1.91461 A4 1.91063 -0.00306 0.00000 -0.00388 -0.00481 1.90582 A5 1.91063 -0.00551 0.00000 -0.03282 -0.03279 1.87784 A6 1.91063 -0.00447 0.00000 -0.02675 -0.02673 1.88391 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 0.00617 0.00000 0.05368 0.05304 1.96367 A14 1.91063 -0.00488 0.00000 -0.03673 -0.03610 1.87453 A15 1.91063 0.00231 0.00000 0.02502 0.02375 1.93438 A16 1.91063 -0.00171 0.00000 -0.02181 -0.02134 1.88930 A17 1.91063 -0.00147 0.00000 0.00303 0.00138 1.91202 A18 1.91063 -0.00043 0.00000 -0.02318 -0.02309 1.88754 A19 1.91063 0.00066 0.00000 -0.00006 -0.00005 1.91058 A20 1.91063 0.00319 0.00000 0.01722 0.01684 1.92747 A21 1.91063 0.00890 0.00000 0.04490 0.04450 1.95513 A22 1.91063 -0.00263 0.00000 -0.01593 -0.01589 1.89474 A23 1.91063 -0.00555 0.00000 -0.03038 -0.03040 1.88023 A24 1.91063 -0.00457 0.00000 -0.01575 -0.01648 1.89415 A25 1.91063 0.00279 0.00000 0.01359 0.01347 1.92410 A26 1.91063 0.00390 0.00000 0.01843 0.01829 1.92892 A27 1.91063 0.00341 0.00000 0.01714 0.01699 1.92762 A28 1.91063 -0.00360 0.00000 -0.01862 -0.01872 1.89191 A29 1.91063 -0.00285 0.00000 -0.01272 -0.01286 1.89777 A30 1.91063 -0.00366 0.00000 -0.01782 -0.01799 1.89265 A31 1.91063 -0.00021 0.00000 -0.00517 -0.00509 1.90554 A32 1.91063 0.00928 0.00000 0.04781 0.04727 1.95791 A33 1.91063 0.00467 0.00000 0.02423 0.02370 1.93433 A34 1.91063 -0.00522 0.00000 -0.02840 -0.02834 1.88230 A35 1.91063 -0.00342 0.00000 -0.02191 -0.02182 1.88881 A36 1.91063 -0.00510 0.00000 -0.01656 -0.01761 1.89302 A37 1.91063 -0.00999 0.00000 -0.04861 -0.04861 1.86202 D1 -1.04720 -0.00439 0.00000 -0.02344 -0.02314 -1.07034 D2 -3.14159 -0.00199 0.00000 -0.04229 -0.04336 3.09823 D3 1.04720 0.00169 0.00000 0.01771 0.01773 1.06493 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 -3.14159 -0.00272 0.00000 -0.00615 -0.00560 3.13600 D8 1.04720 -0.00032 0.00000 -0.02500 -0.02582 1.02138 D9 -1.04720 0.00336 0.00000 0.03500 0.03527 -1.01193 D10 -1.04720 -0.00064 0.00000 -0.02152 -0.02153 -1.06873 D11 3.14159 0.00066 0.00000 -0.00518 -0.00443 3.13716 D12 1.04720 0.00275 0.00000 0.03038 0.03157 1.07876 D13 1.04720 0.00226 0.00000 0.02557 0.02337 1.07057 D14 -1.04720 0.00356 0.00000 0.04191 0.04047 -1.00673 D15 3.14159 0.00565 0.00000 0.07747 0.07647 -3.06513 D16 3.14159 -0.00615 0.00000 -0.06796 -0.06771 3.07388 D17 1.04720 -0.00485 0.00000 -0.05163 -0.05061 0.99658 D18 -1.04720 -0.00275 0.00000 -0.01606 -0.01461 -1.06181 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 0.00358 0.00000 0.04627 0.04644 -3.09515 D23 -1.04720 0.00271 0.00000 0.03727 0.03723 -1.00997 D24 1.04720 0.00452 0.00000 0.05602 0.05637 1.10356 D25 -1.04720 0.00033 0.00000 0.02079 0.02070 -1.02650 D26 1.04720 -0.00053 0.00000 0.01180 0.01149 1.05869 D27 3.14159 0.00127 0.00000 0.03055 0.03062 -3.11097 D28 1.04720 -0.00213 0.00000 -0.01910 -0.01913 1.02807 D29 3.14159 -0.00300 0.00000 -0.02809 -0.02834 3.11325 D30 -1.04720 -0.00119 0.00000 -0.00935 -0.00920 -1.05640 D31 3.14159 0.00151 0.00000 0.01375 0.01375 -3.12784 D32 -1.04720 0.00120 0.00000 0.01056 0.01054 -1.03666 D33 1.04720 0.00119 0.00000 0.01051 0.01051 1.05770 D34 1.04720 -0.00202 0.00000 -0.01614 -0.01631 1.03089 D35 3.14159 -0.00232 0.00000 -0.01933 -0.01953 3.12206 D36 -1.04720 -0.00233 0.00000 -0.01938 -0.01956 -1.06675 D37 -1.04720 0.00109 0.00000 0.00771 0.00791 -1.03929 D38 1.04720 0.00078 0.00000 0.00451 0.00469 1.05189 D39 3.14159 0.00078 0.00000 0.00447 0.00466 -3.13693 D40 3.14159 -0.00520 0.00000 -0.06271 -0.06266 3.07893 D41 -1.04720 -0.00604 0.00000 -0.07138 -0.07161 -1.11881 D42 1.04720 -0.00374 0.00000 -0.04754 -0.04719 1.00001 D43 -1.04720 0.00287 0.00000 0.02021 0.02001 -1.02719 D44 1.04720 0.00204 0.00000 0.01154 0.01106 1.05826 D45 3.14159 0.00433 0.00000 0.03537 0.03548 -3.10611 D46 1.04720 -0.00038 0.00000 -0.01885 -0.01872 1.02847 D47 3.14159 -0.00121 0.00000 -0.02751 -0.02767 3.11392 D48 -1.04720 0.00108 0.00000 -0.00368 -0.00325 -1.05045 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 2.281530 -1.274481 1.584905 5 1 0 3.274254 -1.255996 2.038832 6 1 0 1.767187 -2.178126 1.912070 7 1 0 2.411483 -1.322142 0.505886 8 6 0 1.397370 -0.012460 3.559734 9 1 0 2.396941 -0.007078 3.999709 10 1 0 0.862119 0.874061 3.908748 11 1 0 0.865420 -0.896561 3.910297 12 6 0 2.259024 1.252701 1.581505 13 1 0 3.250294 1.247166 2.036839 14 1 0 2.387999 1.302578 0.502790 15 1 0 1.737145 2.155248 1.909813 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 0.232440 0.889398 -0.524625 20 1 0 0.232988 -0.882637 -0.523353 21 1 0 -1.267940 0.006015 -0.274400 --------------------------------------------------------------------- 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 3.238330 2.586410 1.548109 0.000000 5 H 4.248186 3.522972 2.171434 1.091738 0.000000 6 H 3.537349 2.818354 2.182476 1.090028 1.771339 7 H 2.979883 2.883155 2.200680 1.087861 1.760304 8 C 3.957813 2.502926 1.543215 2.504872 2.717024 9 H 4.819817 3.468682 2.177280 2.729635 2.484857 10 H 4.201681 2.728649 2.181283 3.468602 3.721844 11 H 4.209913 2.736459 2.178033 2.748752 3.071491 12 C 3.208599 2.558815 1.545659 2.527285 2.744704 13 H 4.223340 3.499518 2.164922 2.738878 2.503278 14 H 2.947532 2.858521 2.200223 2.797059 3.113065 15 H 3.501857 2.786337 2.187529 3.487830 3.743786 16 O 2.433121 1.454659 2.405612 2.929340 3.888466 17 H 2.533949 1.969969 3.253742 3.835568 4.832620 18 H 2.145150 1.094427 2.155035 3.501344 4.307598 19 H 1.087591 2.186596 2.979581 3.651200 4.519587 20 H 1.086405 2.180402 2.966869 2.965606 3.994182 21 H 1.092310 2.169190 3.588770 4.206592 5.251213 6 7 8 9 10 6 H 0.000000 7 H 1.767818 0.000000 8 C 2.746210 3.474145 0.000000 9 H 3.077056 3.733149 1.092130 0.000000 10 H 3.757887 4.336277 1.092805 1.772105 0.000000 11 H 2.539390 3.763170 1.089724 1.773339 1.770625 12 C 3.481631 2.794641 2.501295 2.730160 2.740579 13 H 3.734675 3.106246 2.709095 2.480765 3.057225 14 H 3.806150 2.624826 3.472114 3.734129 3.756658 15 H 4.333479 3.810247 2.745295 3.078742 2.530385 16 O 2.583948 3.386695 2.787309 3.787769 3.154854 17 H 3.477260 4.153972 3.638109 4.682261 3.813811 18 H 3.785418 3.871676 2.662998 3.670743 2.426181 19 H 4.207450 3.271253 4.341936 5.094932 4.477893 20 H 3.156477 2.449151 4.334121 5.089930 4.808879 21 H 4.331641 3.988859 4.669561 5.630233 4.773822 11 12 13 14 15 11 H 0.000000 12 C 3.461898 0.000000 13 H 3.713897 1.090860 0.000000 14 H 4.331923 1.087542 1.760661 0.000000 15 H 3.751717 1.093040 1.769285 1.769285 0.000000 16 O 2.414916 3.789533 4.562565 4.180633 4.081425 17 H 3.249774 4.501267 5.368535 4.798431 4.657967 18 H 3.010005 2.762576 3.734293 3.192059 2.542432 19 H 4.822743 2.945305 3.974487 2.423373 3.129377 20 H 4.478552 3.618691 4.493861 3.236080 4.172713 21 H 4.783049 4.175893 5.224626 3.956133 4.291913 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 3.388521 3.530778 2.499290 0.000000 20 H 2.698978 2.898409 3.057858 1.772036 0.000000 21 H 2.666123 2.342917 2.457329 1.759010 1.761949 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 -0.809447 0.013498 1.536810 5 1 0 -1.872292 0.037018 1.785203 6 1 0 -0.378608 -0.902108 1.942032 7 1 0 -0.336449 0.863296 2.024210 8 6 0 -1.375264 -1.157093 -0.604207 9 1 0 -2.433775 -1.127294 -0.336972 10 1 0 -1.294377 -1.151792 -1.694001 11 1 0 -0.946157 -2.086743 -0.231222 12 6 0 -1.291145 1.342364 -0.558243 13 1 0 -2.348763 1.351591 -0.291157 14 1 0 -0.836879 2.243075 -0.151908 15 1 0 -1.213522 1.376882 -1.647976 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 1.567149 2.027065 -0.368079 20 1 0 1.918067 1.090577 1.094780 21 1 0 2.848208 0.821694 -0.377294 --------------------------------------------------------------------- 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 345.6437418806 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-1704971/262357/Gau-303579.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 0.007214984 0.000785798 0.009975514 2 6 -0.001965947 -0.010813015 0.000189782 3 6 0.001505096 0.000237620 -0.002485389 4 6 -0.006148789 0.004618957 0.001778986 5 1 0.000504108 -0.000414085 0.000175235 6 1 0.000379171 -0.000698331 -0.000506015 7 1 0.000290091 -0.000130048 -0.003207145 8 6 -0.000900791 -0.000947899 -0.002820805 9 1 0.000259391 0.000629658 0.000385868 10 1 0.000019007 0.000260954 0.001463956 11 1 0.000438018 0.000937875 0.001163715 12 6 -0.005923176 -0.004946240 0.001759439 13 1 0.000818359 0.001246344 0.000164637 14 1 0.000430733 0.000284082 -0.003177459 15 1 0.000549771 0.000984038 -0.000353579 16 8 -0.010541380 0.007227267 -0.007101392 17 1 0.010390295 -0.002656592 0.004010147 18 1 0.000637290 0.002942220 0.001551886 19 1 0.001179275 0.002249393 -0.001867126 20 1 0.001614619 -0.002261488 -0.001633156 21 1 -0.000750126 0.000463493 0.000532901 ------------------------------------------------------------------- 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=-2.95648895D-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 2.05525 0.00309 0.00059 0.00653 0.00712 2.06237 R3 2.05301 0.00317 0.00087 0.00618 0.00705 2.06006 R4 2.06417 0.00063 -0.00056 0.00267 0.00211 2.06627 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 2.92550 -0.00479 -0.00197 -0.01067 -0.01264 2.91286 R9 2.91625 0.00021 -0.00078 0.00213 0.00135 2.91761 R10 2.92087 -0.00359 -0.00137 -0.00819 -0.00956 2.91131 R11 2.06309 0.00052 -0.00042 0.00212 0.00170 2.06479 R12 2.05985 0.00025 -0.00001 0.00063 0.00062 2.06048 R13 2.05576 0.00322 0.00052 0.00699 0.00751 2.06327 R14 2.06383 0.00040 -0.00052 0.00199 0.00147 2.06530 R15 2.06510 0.00067 -0.00068 0.00299 0.00231 2.06741 R16 2.05928 -0.00060 0.00007 -0.00162 -0.00155 2.05773 R17 2.06143 0.00081 -0.00021 0.00241 0.00220 2.06362 R18 2.05516 0.00322 0.00060 0.00682 0.00742 2.06257 R19 2.06555 0.00044 -0.00074 0.00254 0.00180 2.06735 R20 1.84226 -0.01119 0.01825 -0.05992 -0.04167 1.80059 A1 1.94359 0.00086 -0.00424 0.01196 0.00777 1.95136 A2 1.93618 0.00041 -0.00329 0.00894 0.00570 1.94188 A3 1.91461 -0.00112 -0.00051 -0.00511 -0.00561 1.90900 A4 1.90582 -0.00066 0.00062 -0.00489 -0.00419 1.90164 A5 1.87784 -0.00002 0.00422 -0.00925 -0.00503 1.87281 A6 1.88391 0.00051 0.00344 -0.00265 0.00080 1.88470 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 1.96367 -0.00204 -0.00682 -0.01208 -0.01927 1.94440 A14 1.87453 0.00237 0.00464 0.01453 0.01933 1.89386 A15 1.93438 -0.00215 -0.00305 -0.02450 -0.02764 1.90674 A16 1.88930 0.00068 0.00274 0.01726 0.02001 1.90931 A17 1.91202 0.00139 -0.00018 -0.00036 -0.00099 1.91102 A18 1.88754 -0.00010 0.00297 0.00728 0.01034 1.89788 A19 1.91058 0.00044 0.00001 0.00279 0.00278 1.91337 A20 1.92747 0.00120 -0.00216 0.01069 0.00856 1.93603 A21 1.95513 -0.00044 -0.00572 0.00762 0.00194 1.95707 A22 1.89474 -0.00063 0.00204 -0.00573 -0.00371 1.89103 A23 1.88023 -0.00009 0.00391 -0.00842 -0.00451 1.87572 A24 1.89415 -0.00052 0.00212 -0.00788 -0.00568 1.88847 A25 1.92410 -0.00036 -0.00173 -0.00001 -0.00172 1.92238 A26 1.92892 0.00146 -0.00235 0.01181 0.00943 1.93835 A27 1.92762 0.00189 -0.00218 0.01592 0.01369 1.94131 A28 1.89191 -0.00101 0.00241 -0.01336 -0.01092 1.88099 A29 1.89777 -0.00068 0.00165 -0.00598 -0.00432 1.89345 A30 1.89265 -0.00140 0.00231 -0.00932 -0.00709 1.88555 A31 1.90554 0.00149 0.00066 0.00737 0.00799 1.91353 A32 1.95791 -0.00034 -0.00608 0.00917 0.00315 1.96105 A33 1.93433 0.00126 -0.00305 0.01211 0.00911 1.94344 A34 1.88230 -0.00055 0.00364 -0.00933 -0.00571 1.87659 A35 1.88881 -0.00129 0.00281 -0.01141 -0.00865 1.88016 A36 1.89302 -0.00066 0.00226 -0.00932 -0.00694 1.88609 A37 1.86202 0.00441 0.00625 0.01177 0.01802 1.88004 D1 -1.07034 0.00145 0.00298 0.01270 0.01561 -1.05473 D2 3.09823 0.00000 0.00558 0.00426 0.01003 3.10826 D3 1.06493 -0.00162 -0.00228 -0.01885 -0.02119 1.04373 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 3.13600 0.00166 0.00072 0.02002 0.02065 -3.12654 D8 1.02138 0.00021 0.00332 0.01157 0.01507 1.03645 D9 -1.01193 -0.00141 -0.00454 -0.01153 -0.01615 -1.02808 D10 -1.06873 -0.00024 0.00277 -0.03317 -0.03041 -1.09914 D11 3.13716 -0.00141 0.00057 -0.05674 -0.05606 3.08110 D12 1.07876 -0.00151 -0.00406 -0.06055 -0.06431 1.01445 D13 1.07057 0.00019 -0.00300 -0.02375 -0.02672 1.04385 D14 -1.00673 -0.00098 -0.00520 -0.04732 -0.05237 -1.05910 D15 -3.06513 -0.00108 -0.00983 -0.05113 -0.06062 -3.12575 D16 3.07388 0.00177 0.00871 -0.01061 -0.00235 3.07153 D17 0.99658 0.00060 0.00651 -0.03418 -0.02801 0.96858 D18 -1.06181 0.00050 0.00188 -0.03800 -0.03625 -1.09807 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 -3.09515 -0.00182 -0.00597 -0.01273 -0.01870 -3.11385 D23 -1.00997 -0.00158 -0.00479 -0.01145 -0.01620 -1.02616 D24 1.10356 -0.00172 -0.00725 -0.00887 -0.01613 1.08743 D25 -1.02650 0.00033 -0.00266 0.00923 0.00650 -1.02000 D26 1.05869 0.00057 -0.00148 0.01051 0.00900 1.06768 D27 -3.11097 0.00043 -0.00394 0.01309 0.00907 -3.10190 D28 1.02807 0.00137 0.00246 0.02767 0.03018 1.05825 D29 3.11325 0.00161 0.00364 0.02895 0.03268 -3.13725 D30 -1.05640 0.00148 0.00118 0.03153 0.03275 -1.02365 D31 -3.12784 0.00052 -0.00177 0.02433 0.02263 -3.10521 D32 -1.03666 -0.00004 -0.00135 0.01525 0.01393 -1.02273 D33 1.05770 0.00038 -0.00135 0.02155 0.02029 1.07799 D34 1.03089 0.00120 0.00210 0.02048 0.02251 1.05340 D35 3.12206 0.00064 0.00251 0.01140 0.01381 3.13588 D36 -1.06675 0.00106 0.00251 0.01770 0.02017 -1.04658 D37 -1.03929 -0.00077 -0.00102 0.00733 0.00632 -1.03297 D38 1.05189 -0.00133 -0.00060 -0.00175 -0.00238 1.04951 D39 -3.13693 -0.00091 -0.00060 0.00455 0.00398 -3.13295 D40 3.07893 0.00148 0.00806 -0.00023 0.00781 3.08675 D41 -1.11881 0.00156 0.00921 -0.00121 0.00801 -1.11079 D42 1.00001 0.00137 0.00607 0.00180 0.00780 1.00781 D43 -1.02719 -0.00164 -0.00257 -0.03295 -0.03549 -1.06268 D44 1.05826 -0.00156 -0.00142 -0.03393 -0.03529 1.02297 D45 -3.10611 -0.00175 -0.00456 -0.03092 -0.03550 3.14157 D46 1.02847 -0.00011 0.00241 -0.00828 -0.00586 1.02261 D47 3.11392 -0.00003 0.00356 -0.00926 -0.00566 3.10826 D48 -1.05045 -0.00022 0.00042 -0.00625 -0.00588 -1.05632 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 2.242717 -1.285342 1.584413 5 1 0 3.247842 -1.275797 2.012774 6 1 0 1.736981 -2.192687 1.915824 7 1 0 2.349492 -1.331552 0.498796 8 6 0 1.409632 0.002018 3.581653 9 1 0 2.418824 0.034036 3.999933 10 1 0 0.873466 0.887805 3.934928 11 1 0 0.901468 -0.877976 3.972915 12 6 0 2.212440 1.231032 1.549269 13 1 0 3.215233 1.259863 1.980649 14 1 0 2.321094 1.252682 0.463439 15 1 0 1.691441 2.142682 1.856312 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 0.311507 0.935374 -0.456041 20 1 0 0.309661 -0.839314 -0.509651 21 1 0 -1.199641 0.050238 -0.284286 --------------------------------------------------------------------- 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 3.164416 2.554024 1.541418 0.000000 5 H 4.165200 3.497584 2.168253 1.092638 0.000000 6 H 3.501905 2.798235 2.182986 1.090356 1.769968 7 H 2.885076 2.844628 2.199128 1.091833 1.761326 8 C 3.931228 2.511231 1.543930 2.517995 2.733718 9 H 4.773856 3.471008 2.177243 2.757990 2.520264 10 H 4.182277 2.745930 2.189641 3.481715 3.743462 11 H 4.237323 2.772337 2.187907 2.769447 3.083161 12 C 3.073990 2.520105 1.540599 2.516802 2.751561 13 H 4.096983 3.472056 2.167191 2.753336 2.536073 14 H 2.786867 2.816796 2.200938 2.775660 3.106848 15 H 3.369496 2.755061 2.190322 3.482698 3.759370 16 O 2.424025 1.442357 2.403326 2.893474 3.869288 17 H 2.533498 1.955709 3.235922 3.770863 4.784658 18 H 2.141841 1.098480 2.140496 3.474028 4.288180 19 H 1.091357 2.183392 2.916992 3.581146 4.427909 20 H 1.090136 2.175719 2.917144 2.884571 3.896928 21 H 1.093424 2.154411 3.543196 4.138314 5.178316 6 7 8 9 10 6 H 0.000000 7 H 1.767680 0.000000 8 C 2.774685 3.487944 0.000000 9 H 3.125174 3.758669 1.092910 0.000000 10 H 3.783103 4.348700 1.094027 1.766714 0.000000 11 H 2.580342 3.791042 1.088902 1.770556 1.766412 12 C 3.475957 2.772925 2.507102 2.735169 2.757176 13 H 3.756266 3.108187 2.721320 2.492875 3.072703 14 H 3.784333 2.584631 3.481118 3.741849 3.778888 15 H 4.336017 3.787636 2.763813 3.093636 2.562117 16 O 2.556936 3.326975 2.847518 3.848100 3.223575 17 H 3.419361 4.057292 3.688888 4.731015 3.886986 18 H 3.767579 3.841113 2.654474 3.656553 2.425677 19 H 4.176420 3.194377 4.287191 5.010878 4.427038 20 H 3.122785 2.328126 4.319322 5.054468 4.801572 21 H 4.300575 3.888303 4.664345 5.607859 4.775045 11 12 13 14 15 11 H 0.000000 12 C 3.469960 0.000000 13 H 3.727330 1.092023 0.000000 14 H 4.344130 1.091467 1.761097 0.000000 15 H 3.772061 1.093993 1.765438 1.768802 0.000000 16 O 2.519464 3.763457 4.560335 4.127746 4.071858 17 H 3.344365 4.457442 5.345396 4.721291 4.637028 18 H 3.023670 2.730168 3.705222 3.167943 2.511168 19 H 4.822027 2.778889 3.804520 2.232615 2.951066 20 H 4.521628 3.485118 4.364686 3.060917 4.049617 21 H 4.837354 4.049505 5.107273 3.794804 4.161590 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 3.383798 3.539102 2.496106 0.000000 20 H 2.694475 2.889065 3.061813 1.775498 0.000000 21 H 2.663974 2.358745 2.455118 1.759697 1.766376 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 -0.757599 -0.009520 1.538063 5 1 0 -1.810849 0.045872 1.823469 6 1 0 -0.344124 -0.939058 1.930332 7 1 0 -0.242835 0.823377 2.021178 8 6 0 -1.429111 -1.126198 -0.616560 9 1 0 -2.484699 -1.049511 -0.343970 10 1 0 -1.364268 -1.111212 -1.708561 11 1 0 -1.051828 -2.086921 -0.269607 12 6 0 -1.221041 1.370199 -0.515200 13 1 0 -2.277929 1.432907 -0.247675 14 1 0 -0.721369 2.240751 -0.086517 15 1 0 -1.148525 1.439687 -1.604573 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 1.478946 2.015815 -0.390794 20 1 0 1.867434 1.093241 1.075606 21 1 0 2.792900 0.845452 -0.408375 --------------------------------------------------------------------- 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 347.3665761379 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-1704971/262357/Gau-303579.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 0.001975557 0.000904589 0.001693506 2 6 -0.000653620 -0.004067198 0.001464927 3 6 0.000572404 0.000830514 -0.002593459 4 6 -0.001203746 0.001273944 0.001602782 5 1 0.000345572 -0.000456843 0.000017764 6 1 0.000077585 -0.000118588 -0.000149176 7 1 -0.000071982 0.000415516 -0.000369866 8 6 0.000683068 0.000049472 -0.002522436 9 1 0.000090965 -0.000032065 0.000197775 10 1 0.000041966 0.000040328 -0.000186514 11 1 -0.000237525 -0.000459186 0.000070424 12 6 -0.000446865 -0.000982712 0.001373688 13 1 0.000395860 0.000748702 0.000170027 14 1 0.000336347 -0.000385359 0.000019858 15 1 0.000037185 0.000190242 -0.000116752 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 -0.000395214 -0.000094992 -0.000273954 20 1 0.000311886 -0.000396574 -0.000402980 21 1 -0.000273064 -0.000014560 -0.000560348 ------------------------------------------------------------------- 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=-6.87780204D-04 EMin= 2.35559377D-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 2.06237 -0.00013 -0.00043 0.00113 0.00070 2.06307 R3 2.06006 0.00062 -0.00042 0.00303 0.00261 2.06266 R4 2.06627 0.00039 -0.00013 0.00136 0.00123 2.06751 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 2.91286 -0.00166 0.00076 -0.00771 -0.00695 2.90590 R9 2.91761 -0.00247 -0.00008 -0.00731 -0.00739 2.91021 R10 2.91131 -0.00066 0.00057 -0.00400 -0.00343 2.90788 R11 2.06479 0.00032 -0.00010 0.00111 0.00101 2.06579 R12 2.06048 0.00002 -0.00004 0.00016 0.00013 2.06060 R13 2.06327 0.00034 -0.00045 0.00239 0.00194 2.06521 R14 2.06530 0.00016 -0.00009 0.00065 0.00056 2.06586 R15 2.06741 -0.00005 -0.00014 0.00029 0.00015 2.06756 R16 2.05773 0.00051 0.00009 0.00096 0.00106 2.05878 R17 2.06362 0.00045 -0.00013 0.00154 0.00141 2.06504 R18 2.06257 0.00001 -0.00044 0.00154 0.00110 2.06367 R19 2.06735 0.00011 -0.00011 0.00057 0.00046 2.06781 R20 1.80059 0.01050 0.00250 0.01621 0.01871 1.81929 A1 1.95136 0.00042 -0.00047 0.00394 0.00348 1.95484 A2 1.94188 0.00001 -0.00034 0.00141 0.00107 1.94295 A3 1.90900 0.00057 0.00034 0.00156 0.00189 1.91089 A4 1.90164 -0.00023 0.00025 -0.00141 -0.00116 1.90048 A5 1.87281 -0.00052 0.00030 -0.00422 -0.00392 1.86890 A6 1.88470 -0.00030 -0.00005 -0.00168 -0.00173 1.88297 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 1.94440 -0.00025 0.00115 -0.00336 -0.00219 1.94221 A14 1.89386 -0.00020 -0.00116 -0.00007 -0.00124 1.89262 A15 1.90674 0.00067 0.00166 0.00319 0.00486 1.91160 A16 1.90931 0.00005 -0.00120 -0.00046 -0.00166 1.90764 A17 1.91102 0.00007 0.00006 0.00296 0.00306 1.91408 A18 1.89788 -0.00036 -0.00062 -0.00229 -0.00292 1.89497 A19 1.91337 0.00074 -0.00017 0.00491 0.00474 1.91811 A20 1.93603 0.00028 -0.00051 0.00348 0.00297 1.93900 A21 1.95707 -0.00081 -0.00012 -0.00464 -0.00475 1.95232 A22 1.89103 -0.00036 0.00022 -0.00155 -0.00134 1.88969 A23 1.87572 -0.00002 0.00027 -0.00146 -0.00119 1.87453 A24 1.88847 0.00015 0.00034 -0.00090 -0.00056 1.88791 A25 1.92238 0.00029 0.00010 0.00139 0.00149 1.92387 A26 1.93835 -0.00027 -0.00056 0.00022 -0.00034 1.93801 A27 1.94131 -0.00017 -0.00082 0.00177 0.00095 1.94226 A28 1.88099 0.00001 0.00065 -0.00205 -0.00140 1.87959 A29 1.89345 -0.00004 0.00026 -0.00075 -0.00049 1.89296 A30 1.88555 0.00019 0.00042 -0.00075 -0.00032 1.88524 A31 1.91353 0.00089 -0.00048 0.00620 0.00572 1.91924 A32 1.96105 -0.00044 -0.00019 -0.00177 -0.00195 1.95910 A33 1.94344 0.00018 -0.00055 0.00300 0.00245 1.94589 A34 1.87659 -0.00027 0.00034 -0.00295 -0.00261 1.87398 A35 1.88016 -0.00052 0.00052 -0.00459 -0.00408 1.87608 A36 1.88609 0.00012 0.00042 -0.00032 0.00010 1.88619 A37 1.88004 0.00271 -0.00108 0.01841 0.01733 1.89737 D1 -1.05473 0.00021 -0.00093 -0.01811 -0.01906 -1.07379 D2 3.10826 -0.00031 -0.00060 -0.02698 -0.02756 3.08070 D3 1.04373 -0.00019 0.00127 -0.02852 -0.02726 1.01647 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 -3.12654 0.00022 -0.00124 -0.01633 -0.01758 3.13907 D8 1.03645 -0.00030 -0.00090 -0.02520 -0.02608 1.01037 D9 -1.02808 -0.00018 0.00097 -0.02674 -0.02578 -1.05386 D10 -1.09914 -0.00032 0.00182 0.02984 0.03169 -1.06745 D11 3.08110 -0.00010 0.00336 0.03253 0.03591 3.11700 D12 1.01445 0.00006 0.00385 0.03352 0.03737 1.05182 D13 1.04385 0.00030 0.00160 0.03867 0.04028 1.08413 D14 -1.05910 0.00052 0.00314 0.04137 0.04449 -1.01461 D15 -3.12575 0.00068 0.00363 0.04235 0.04595 -3.07979 D16 3.07153 -0.00004 0.00014 0.03705 0.03720 3.10873 D17 0.96858 0.00018 0.00168 0.03974 0.04142 1.01000 D18 -1.09807 0.00034 0.00217 0.04072 0.04288 -1.05519 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 -3.11385 0.00035 0.00112 0.03698 0.03809 -3.07576 D23 -1.02616 0.00056 0.00097 0.04040 0.04137 -0.98479 D24 1.08743 0.00040 0.00097 0.03850 0.03946 1.12689 D25 -1.02000 -0.00001 -0.00039 0.03447 0.03408 -0.98592 D26 1.06768 0.00019 -0.00054 0.03789 0.03736 1.10505 D27 -3.10190 0.00003 -0.00054 0.03598 0.03545 -3.06645 D28 1.05825 -0.00038 -0.00181 0.03317 0.03136 1.08961 D29 -3.13725 -0.00017 -0.00196 0.03660 0.03464 -3.10261 D30 -1.02365 -0.00033 -0.00196 0.03469 0.03273 -0.99093 D31 -3.10521 -0.00031 -0.00136 -0.00108 -0.00244 -3.10765 D32 -1.02273 -0.00028 -0.00083 -0.00260 -0.00344 -1.02617 D33 1.07799 -0.00034 -0.00122 -0.00221 -0.00343 1.07456 D34 1.05340 0.00009 -0.00135 0.00335 0.00201 1.05541 D35 3.13588 0.00011 -0.00083 0.00183 0.00102 3.13689 D36 -1.04658 0.00005 -0.00121 0.00222 0.00102 -1.04556 D37 -1.03297 0.00018 -0.00038 0.00140 0.00102 -1.03195 D38 1.04951 0.00021 0.00014 -0.00012 0.00002 1.04953 D39 -3.13295 0.00015 -0.00024 0.00027 0.00002 -3.13292 D40 3.08675 -0.00025 -0.00047 -0.07535 -0.07583 3.01092 D41 -1.11079 -0.00028 -0.00048 -0.07602 -0.07651 -1.18730 D42 1.00781 -0.00030 -0.00047 -0.07553 -0.07600 0.93180 D43 -1.06268 -0.00008 0.00213 -0.07559 -0.07345 -1.13613 D44 1.02297 -0.00011 0.00211 -0.07626 -0.07414 0.94883 D45 3.14157 -0.00013 0.00213 -0.07576 -0.07363 3.06794 D46 1.02261 -0.00019 0.00035 -0.07577 -0.07541 0.94720 D47 3.10826 -0.00022 0.00034 -0.07644 -0.07610 3.03216 D48 -1.05632 -0.00024 0.00035 -0.07594 -0.07559 -1.13192 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 2.234130 -1.274876 1.563450 5 1 0 3.231213 -1.294138 2.011197 6 1 0 1.710860 -2.186082 1.854857 7 1 0 2.362823 -1.288011 0.478272 8 6 0 1.419300 -0.011255 3.573677 9 1 0 2.431039 0.015852 3.986895 10 1 0 0.886553 0.871171 3.940514 11 1 0 0.912706 -0.895257 3.959459 12 6 0 2.209055 1.240025 1.558797 13 1 0 3.186808 1.306720 2.042220 14 1 0 2.378164 1.238727 0.479923 15 1 0 1.653327 2.147392 1.814160 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 0.319911 0.904771 -0.464643 20 1 0 0.332356 -0.871305 -0.480196 21 1 0 -1.185103 0.013393 -0.288931 --------------------------------------------------------------------- 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 3.119195 2.547093 1.537738 0.000000 5 H 4.134887 3.493353 2.168871 1.093171 0.000000 6 H 3.423039 2.775227 2.181913 1.090424 1.769598 7 H 2.849221 2.852049 2.193272 1.092862 1.761817 8 C 3.914954 2.504983 1.540019 2.510318 2.714804 9 H 4.755653 3.466256 2.175098 2.752787 2.501946 10 H 4.181297 2.740953 2.185993 3.474466 3.729378 11 H 4.214683 2.765453 2.185543 2.762450 3.054554 12 C 3.075946 2.520997 1.538785 2.515031 2.769739 13 H 4.112391 3.472010 2.170321 2.793108 2.601422 14 H 2.832591 2.853935 2.198388 2.740981 3.080242 15 H 3.332850 2.725767 2.190657 3.480245 3.791131 16 O 2.427553 1.439174 2.408038 2.920697 3.879902 17 H 2.550069 1.971554 3.254711 3.797226 4.799699 18 H 2.143951 1.099986 2.139733 3.469978 4.287637 19 H 1.091729 2.183634 2.905088 3.539528 4.409156 20 H 1.091515 2.175024 2.888245 2.820656 3.845672 21 H 1.094077 2.153801 3.530601 4.096598 5.148211 6 7 8 9 10 6 H 0.000000 7 H 1.768211 0.000000 8 C 2.787332 3.478775 0.000000 9 H 3.148453 3.743682 1.093206 0.000000 10 H 3.791602 4.339190 1.094105 1.766115 0.000000 11 H 2.594731 3.791538 1.089460 1.770933 1.766723 12 C 3.474774 2.753570 2.499831 2.728285 2.749117 13 H 3.796471 3.139669 2.684493 2.453424 3.014033 14 H 3.750340 2.526785 3.471770 3.714441 3.786250 15 H 4.334046 3.753662 2.794714 3.141509 2.595778 16 O 2.574137 3.389453 2.824667 3.832750 3.185282 17 H 3.426224 4.115822 3.691606 4.737051 3.879773 18 H 3.762589 3.836722 2.669453 3.667682 2.441646 19 H 4.107090 3.141794 4.284366 5.006319 4.441579 20 H 3.013533 2.283659 4.284275 5.014620 4.783935 21 H 4.221389 3.856169 4.658677 5.599927 4.787040 11 12 13 14 15 11 H 0.000000 12 C 3.464553 0.000000 13 H 3.700816 1.092771 0.000000 14 H 4.336890 1.092048 1.760483 0.000000 15 H 3.795858 1.094238 1.763606 1.769534 0.000000 16 O 2.493285 3.765247 4.562677 4.165652 4.040771 17 H 3.343487 4.474601 5.361438 4.778952 4.617293 18 H 3.048087 2.711858 3.671265 3.192056 2.459731 19 H 4.812918 2.788471 3.829494 2.289135 2.918056 20 H 4.477489 3.483849 4.387968 3.091826 4.015166 21 H 4.824445 4.054508 5.120603 3.845706 4.127182 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 3.386485 3.551901 2.491596 0.000000 20 H 2.713457 2.918909 3.065485 1.776187 0.000000 21 H 2.660268 2.363797 2.469046 1.757981 1.766906 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 -0.743969 0.046352 1.537014 5 1 0 -1.796372 0.058395 1.832522 6 1 0 -0.277701 -0.839652 1.969004 7 1 0 -0.271142 0.928534 1.975804 8 6 0 -1.406386 -1.166797 -0.558498 9 1 0 -2.462233 -1.098826 -0.283419 10 1 0 -1.348579 -1.196650 -1.650667 11 1 0 -1.009593 -2.105868 -0.174279 12 6 0 -1.248420 1.328023 -0.567322 13 1 0 -2.321907 1.349254 -0.364042 14 1 0 -0.814614 2.226334 -0.123004 15 1 0 -1.117826 1.388851 -1.652035 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 1.446992 2.025906 -0.414731 20 1 0 1.817563 1.133420 1.075566 21 1 0 2.776770 0.876404 -0.385879 --------------------------------------------------------------------- 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 347.7726106994 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-1704971/262357/Gau-303579.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 0.000089357 -0.000515011 2 6 -0.002023379 -0.000302186 0.000754200 3 6 0.000527884 -0.000229544 0.000188577 4 6 0.000504599 0.000080010 -0.000095912 5 1 0.000019445 -0.000254743 -0.000110359 6 1 -0.000042537 -0.000101329 0.000213205 7 1 0.000142379 -0.000000859 0.000348175 8 6 0.000390157 0.000004058 0.000063003 9 1 -0.000038856 -0.000058263 0.000039722 10 1 -0.000105784 -0.000005267 -0.000026932 11 1 -0.000098787 -0.000023528 0.000039409 12 6 0.000036054 0.000097379 -0.000181319 13 1 -0.000008522 -0.000040221 -0.000075065 14 1 -0.000177234 -0.000014556 0.000045995 15 1 0.000009987 -0.000043702 0.000060432 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 0.000063394 -0.000237090 0.000275590 20 1 -0.000301909 0.000328536 0.000015782 21 1 -0.000035229 -0.000038327 -0.000532475 ------------------------------------------------------------------- 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=-5.93535441D-05 EMin= 2.32835409D-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 2.06307 -0.00028 -0.00009 -0.00059 -0.00068 2.06239 R3 2.06266 -0.00040 -0.00034 -0.00041 -0.00076 2.06191 R4 2.06751 0.00016 -0.00016 0.00069 0.00053 2.06803 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 2.90590 0.00042 0.00092 -0.00029 0.00063 2.90653 R9 2.91021 0.00011 0.00098 -0.00149 -0.00051 2.90970 R10 2.90788 -0.00002 0.00045 -0.00079 -0.00034 2.90754 R11 2.06579 -0.00002 -0.00013 0.00018 0.00005 2.06584 R12 2.06060 0.00016 -0.00002 0.00042 0.00040 2.06101 R13 2.06521 -0.00033 -0.00026 -0.00041 -0.00066 2.06455 R14 2.06586 -0.00002 -0.00007 0.00008 0.00000 2.06586 R15 2.06756 0.00004 -0.00002 0.00012 0.00010 2.06766 R16 2.05878 0.00008 -0.00014 0.00047 0.00033 2.05911 R17 2.06504 -0.00004 -0.00019 0.00023 0.00004 2.06508 R18 2.06367 -0.00007 -0.00014 0.00001 -0.00014 2.06353 R19 2.06781 -0.00003 -0.00006 0.00005 -0.00001 2.06780 R20 1.81929 -0.00004 -0.00247 0.00453 0.00206 1.82135 A1 1.95484 -0.00045 -0.00046 -0.00191 -0.00237 1.95247 A2 1.94295 0.00017 -0.00014 0.00081 0.00067 1.94362 A3 1.91089 0.00078 -0.00025 0.00532 0.00507 1.91596 A4 1.90048 0.00002 0.00015 -0.00134 -0.00119 1.89929 A5 1.86890 -0.00012 0.00052 -0.00102 -0.00050 1.86840 A6 1.88297 -0.00041 0.00023 -0.00197 -0.00174 1.88123 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 1.94221 0.00038 0.00029 0.00282 0.00311 1.94532 A14 1.89262 0.00004 0.00016 -0.00029 -0.00012 1.89250 A15 1.91160 -0.00035 -0.00064 -0.00062 -0.00126 1.91033 A16 1.90764 -0.00034 0.00022 -0.00259 -0.00237 1.90527 A17 1.91408 0.00004 -0.00040 0.00097 0.00057 1.91465 A18 1.89497 0.00022 0.00039 -0.00038 0.00000 1.89497 A19 1.91811 0.00036 -0.00063 0.00287 0.00224 1.92035 A20 1.93900 -0.00018 -0.00039 -0.00034 -0.00073 1.93827 A21 1.95232 0.00012 0.00063 -0.00022 0.00041 1.95273 A22 1.88969 -0.00016 0.00018 -0.00170 -0.00152 1.88817 A23 1.87453 -0.00023 0.00016 -0.00137 -0.00121 1.87332 A24 1.88791 0.00008 0.00007 0.00065 0.00072 1.88863 A25 1.92387 0.00011 -0.00020 0.00130 0.00110 1.92497 A26 1.93801 -0.00008 0.00005 -0.00066 -0.00062 1.93739 A27 1.94226 -0.00000 -0.00013 -0.00010 -0.00023 1.94204 A28 1.87959 0.00004 0.00018 0.00033 0.00052 1.88010 A29 1.89296 -0.00003 0.00007 -0.00009 -0.00003 1.89293 A30 1.88524 -0.00003 0.00004 -0.00079 -0.00075 1.88449 A31 1.91924 0.00005 -0.00076 0.00181 0.00105 1.92030 A32 1.95910 -0.00012 0.00026 -0.00121 -0.00095 1.95815 A33 1.94589 -0.00005 -0.00032 0.00017 -0.00016 1.94574 A34 1.87398 0.00006 0.00034 -0.00008 0.00026 1.87425 A35 1.87608 0.00002 0.00054 -0.00062 -0.00007 1.87601 A36 1.88619 0.00005 -0.00001 -0.00009 -0.00010 1.88608 A37 1.89737 -0.00065 -0.00229 0.00054 -0.00175 1.89562 D1 -1.07379 0.00003 0.00252 0.01025 0.01277 -1.06101 D2 3.08070 0.00031 0.00364 0.01081 0.01445 3.09514 D3 1.01647 0.00004 0.00360 0.00722 0.01083 1.02730 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 3.13907 -0.00005 0.00232 0.00924 0.01156 -3.13255 D8 1.01037 0.00023 0.00345 0.00979 0.01324 1.02361 D9 -1.05386 -0.00004 0.00341 0.00621 0.00962 -1.04424 D10 -1.06745 -0.00025 -0.00419 -0.02347 -0.02766 -1.09511 D11 3.11700 -0.00009 -0.00475 -0.02180 -0.02656 3.09045 D12 1.05182 -0.00018 -0.00494 -0.02082 -0.02577 1.02605 D13 1.08413 -0.00018 -0.00533 -0.02217 -0.02749 1.05664 D14 -1.01461 -0.00002 -0.00588 -0.02050 -0.02638 -1.04099 D15 -3.07979 -0.00011 -0.00608 -0.01952 -0.02560 -3.10539 D16 3.10873 -0.00007 -0.00492 -0.02001 -0.02493 3.08380 D17 1.01000 0.00009 -0.00548 -0.01835 -0.02382 0.98617 D18 -1.05519 0.00000 -0.00567 -0.01737 -0.02303 -1.07822 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 -3.07576 -0.00003 -0.00504 0.01148 0.00645 -3.06931 D23 -0.98479 -0.00011 -0.00547 0.01101 0.00554 -0.97926 D24 1.12689 -0.00006 -0.00522 0.01144 0.00623 1.13312 D25 -0.98592 0.00004 -0.00451 0.01120 0.00670 -0.97923 D26 1.10505 -0.00005 -0.00494 0.01073 0.00579 1.11083 D27 -3.06645 0.00001 -0.00469 0.01116 0.00647 -3.05998 D28 1.08961 0.00012 -0.00415 0.00976 0.00561 1.09522 D29 -3.10261 0.00004 -0.00458 0.00928 0.00470 -3.09791 D30 -0.99093 0.00010 -0.00433 0.00972 0.00539 -0.98554 D31 -3.10765 0.00017 0.00032 -0.00220 -0.00188 -3.10953 D32 -1.02617 0.00023 0.00045 -0.00137 -0.00092 -1.02709 D33 1.07456 0.00014 0.00045 -0.00289 -0.00244 1.07212 D34 1.05541 -0.00012 -0.00027 -0.00389 -0.00416 1.05125 D35 3.13689 -0.00006 -0.00013 -0.00306 -0.00320 3.13369 D36 -1.04556 -0.00015 -0.00014 -0.00458 -0.00472 -1.05028 D37 -1.03195 -0.00010 -0.00013 -0.00333 -0.00346 -1.03541 D38 1.04953 -0.00004 -0.00000 -0.00249 -0.00250 1.04703 D39 -3.13292 -0.00013 -0.00000 -0.00401 -0.00402 -3.13694 D40 3.01092 -0.00004 0.01003 0.00010 0.01013 3.02105 D41 -1.18730 -0.00001 0.01012 0.00044 0.01055 -1.17675 D42 0.93180 -0.00007 0.01005 -0.00042 0.00963 0.94144 D43 -1.13613 0.00024 0.00971 0.00383 0.01354 -1.12259 D44 0.94883 0.00027 0.00980 0.00416 0.01397 0.96280 D45 3.06794 0.00021 0.00974 0.00331 0.01305 3.08099 D46 0.94720 -0.00002 0.00997 0.00102 0.01100 0.95820 D47 3.03216 0.00001 0.01006 0.00136 0.01142 3.04358 D48 -1.13192 -0.00005 0.01000 0.00051 0.01050 -1.12142 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 2.234779 -1.282026 1.576396 5 1 0 3.230338 -1.301260 2.027587 6 1 0 1.709198 -2.190567 1.872721 7 1 0 2.368290 -1.302999 0.492276 8 6 0 1.422152 -0.002201 3.574653 9 1 0 2.434401 0.025152 3.986609 10 1 0 0.891814 0.884376 3.935078 11 1 0 0.913187 -0.881610 3.968222 12 6 0 2.206754 1.233320 1.548516 13 1 0 3.190284 1.299401 2.020208 14 1 0 2.362883 1.227935 0.467773 15 1 0 1.656206 2.142868 1.807285 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 0.319282 0.928950 -0.444877 20 1 0 0.325103 -0.845239 -0.491673 21 1 0 -1.189110 0.040225 -0.289791 --------------------------------------------------------------------- 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 3.138967 2.551637 1.538071 0.000000 5 H 4.152745 3.498132 2.170815 1.093198 0.000000 6 H 3.447665 2.777178 2.181842 1.090637 1.768818 7 H 2.875644 2.859950 2.193590 1.092511 1.760770 8 C 3.915755 2.506190 1.539749 2.508256 2.711182 9 H 4.756891 3.468207 2.175663 2.749125 2.496127 10 H 4.174122 2.741635 2.185350 3.472785 3.726154 11 H 4.222106 2.764970 2.185273 2.761842 3.051452 12 C 3.060665 2.521270 1.538605 2.515657 2.775127 13 H 4.098171 3.473815 2.170944 2.788141 2.600980 14 H 2.807841 2.847789 2.197501 2.746882 3.095533 15 H 3.316306 2.729361 2.190379 3.481085 3.793210 16 O 2.428370 1.437137 2.406609 2.906983 3.868756 17 H 2.538555 1.969368 3.254393 3.779682 4.785655 18 H 2.143859 1.100063 2.141505 3.473091 4.290659 19 H 1.091369 2.182635 2.898148 3.555712 4.422801 20 H 1.091115 2.176147 2.893646 2.848606 3.872340 21 H 1.094356 2.158648 3.535094 4.117526 5.167335 6 7 8 9 10 6 H 0.000000 7 H 1.768560 0.000000 8 C 2.787098 3.476824 0.000000 9 H 3.147039 3.738812 1.093208 0.000000 10 H 3.791663 4.337912 1.094159 1.766492 0.000000 11 H 2.595791 3.791714 1.089634 1.771058 1.766426 12 C 3.475007 2.752209 2.499469 2.730529 2.747090 13 H 3.794107 3.127737 2.690123 2.462073 3.020255 14 H 3.753310 2.531059 3.471443 3.719409 3.782100 15 H 4.334252 3.756369 2.789210 3.136839 2.587586 16 O 2.555825 3.372657 2.839358 3.843391 3.208921 17 H 3.402967 4.091143 3.712753 4.753944 3.914892 18 H 3.758171 3.848810 2.659361 3.661589 2.430276 19 H 4.127288 3.171480 4.270830 4.992859 4.417441 20 H 3.052210 2.313507 4.295258 5.026105 4.786320 21 H 4.248892 3.882136 4.664163 5.605145 4.784596 11 12 13 14 15 11 H 0.000000 12 C 3.464278 0.000000 13 H 3.706311 1.092791 0.000000 14 H 4.336466 1.091976 1.760611 0.000000 15 H 3.790671 1.094231 1.763567 1.769402 0.000000 16 O 2.508854 3.763495 4.563689 4.151547 4.048360 17 H 3.365197 4.473816 5.364025 4.759978 4.630789 18 H 3.029517 2.723480 3.683483 3.200670 2.476614 19 H 4.806900 2.762030 3.802175 2.258014 2.886727 20 H 4.498648 3.467476 4.372447 3.061231 3.998228 21 H 4.837366 4.041626 5.108886 3.821154 4.112743 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 3.385516 3.545562 2.493047 0.000000 20 H 2.710326 2.893969 3.065492 1.774816 0.000000 21 H 2.672427 2.364552 2.469640 1.757592 1.765686 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 -0.752294 0.003906 1.536139 5 1 0 -1.805656 0.012443 1.828435 6 1 0 -0.293112 -0.897229 1.944301 7 1 0 -0.277932 0.870292 2.002976 8 6 0 -1.417283 -1.140660 -0.594379 9 1 0 -2.472928 -1.071286 -0.318873 10 1 0 -1.357388 -1.138961 -1.686896 11 1 0 -1.029690 -2.094589 -0.237879 12 6 0 -1.231357 1.351144 -0.533639 13 1 0 -2.303350 1.384935 -0.324161 14 1 0 -0.780546 2.231491 -0.070855 15 1 0 -1.105276 1.435373 -1.617313 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 1.444043 2.023838 -0.397528 20 1 0 1.828907 1.119282 1.080183 21 1 0 2.780336 0.882188 -0.388223 --------------------------------------------------------------------- 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 347.7311101983 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-1704971/262357/Gau-303579.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 -0.000647884 -0.000313716 -0.000055009 3 6 0.000568417 0.000140143 0.000133643 4 6 0.000003365 -0.000106072 -0.000269961 5 1 -0.000039270 0.000085223 -0.000027111 6 1 0.000003209 0.000073450 0.000040769 7 1 -0.000040496 -0.000059744 -0.000027972 8 6 -0.000074568 0.000085011 0.000193864 9 1 -0.000080593 -0.000074008 0.000014967 10 1 -0.000016339 -0.000003073 0.000032403 11 1 -0.000050267 -0.000096551 0.000038235 12 6 0.000206956 0.000101490 -0.000098621 13 1 -0.000050141 -0.000053659 0.000011706 14 1 0.000023906 0.000016387 0.000132661 15 1 -0.000030546 -0.000013584 0.000023301 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 -0.000113175 -0.000117958 0.000103177 20 1 0.000090136 -0.000019879 0.000016423 21 1 -0.000026788 -0.000046027 -0.000045367 ------------------------------------------------------------------- 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=-2.78000175D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68854 0.31146 Iteration 1 RMS(Cart)= 0.01042505 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 2.06239 -0.00018 0.00021 -0.00063 -0.00042 2.06197 R3 2.06191 0.00005 0.00024 -0.00023 0.00000 2.06191 R4 2.06803 0.00004 -0.00016 0.00046 0.00030 2.06833 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 2.90653 0.00005 -0.00020 0.00025 0.00006 2.90659 R9 2.90970 0.00029 0.00016 0.00041 0.00057 2.91027 R10 2.90754 0.00009 0.00011 -0.00021 -0.00011 2.90743 R11 2.06584 -0.00005 -0.00002 -0.00002 -0.00003 2.06581 R12 2.06101 -0.00005 -0.00013 0.00017 0.00004 2.06105 R13 2.06455 0.00002 0.00021 -0.00020 0.00000 2.06455 R14 2.06586 -0.00007 -0.00000 -0.00010 -0.00010 2.06577 R15 2.06766 0.00002 -0.00003 0.00016 0.00013 2.06779 R16 2.05911 0.00012 -0.00010 0.00040 0.00029 2.05940 R17 2.06508 -0.00004 -0.00001 -0.00001 -0.00002 2.06506 R18 2.06353 -0.00013 0.00004 -0.00017 -0.00012 2.06341 R19 2.06780 0.00001 0.00000 0.00006 0.00007 2.06786 R20 1.82135 -0.00106 -0.00064 -0.00173 -0.00237 1.81898 A1 1.95247 -0.00004 0.00074 -0.00154 -0.00081 1.95167 A2 1.94362 -0.00007 -0.00021 0.00023 0.00002 1.94364 A3 1.91596 0.00008 -0.00158 0.00353 0.00195 1.91791 A4 1.89929 0.00004 0.00037 -0.00090 -0.00053 1.89876 A5 1.86840 -0.00001 0.00016 -0.00039 -0.00023 1.86816 A6 1.88123 0.00001 0.00054 -0.00096 -0.00042 1.88081 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 1.94532 -0.00013 -0.00097 0.00032 -0.00065 1.94467 A14 1.89250 -0.00017 0.00004 -0.00082 -0.00078 1.89171 A15 1.91033 0.00024 0.00039 -0.00003 0.00037 1.91070 A16 1.90527 0.00016 0.00074 -0.00056 0.00018 1.90545 A17 1.91465 -0.00009 -0.00018 0.00031 0.00013 1.91478 A18 1.89497 -0.00002 -0.00000 0.00078 0.00078 1.89575 A19 1.92035 -0.00009 -0.00070 0.00109 0.00040 1.92075 A20 1.93827 -0.00008 0.00023 -0.00063 -0.00040 1.93787 A21 1.95273 0.00008 -0.00013 0.00071 0.00059 1.95332 A22 1.88817 0.00007 0.00047 -0.00086 -0.00039 1.88778 A23 1.87332 0.00002 0.00038 -0.00070 -0.00032 1.87299 A24 1.88863 0.00000 -0.00022 0.00032 0.00009 1.88872 A25 1.92497 0.00006 -0.00034 0.00097 0.00063 1.92560 A26 1.93739 0.00004 0.00019 0.00013 0.00033 1.93772 A27 1.94204 -0.00004 0.00007 -0.00010 -0.00003 1.94201 A28 1.88010 -0.00001 -0.00016 0.00025 0.00009 1.88019 A29 1.89293 -0.00004 0.00001 -0.00049 -0.00048 1.89244 A30 1.88449 -0.00001 0.00023 -0.00080 -0.00056 1.88392 A31 1.92030 -0.00009 -0.00033 0.00038 0.00006 1.92035 A32 1.95815 0.00008 0.00030 -0.00009 0.00020 1.95835 A33 1.94574 -0.00005 0.00005 -0.00008 -0.00003 1.94571 A34 1.87425 0.00001 -0.00008 0.00003 -0.00006 1.87419 A35 1.87601 0.00005 0.00002 -0.00017 -0.00014 1.87586 A36 1.88608 0.00001 0.00003 -0.00008 -0.00005 1.88603 A37 1.89562 -0.00016 0.00055 -0.00144 -0.00089 1.89473 D1 -1.06101 -0.00008 -0.00398 -0.00179 -0.00577 -1.06678 D2 3.09514 0.00004 -0.00450 -0.00003 -0.00453 3.09061 D3 1.02730 -0.00002 -0.00337 -0.00348 -0.00685 1.02045 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 -3.13255 -0.00010 -0.00360 -0.00264 -0.00625 -3.13880 D8 1.02361 0.00003 -0.00412 -0.00089 -0.00501 1.01860 D9 -1.04424 -0.00003 -0.00300 -0.00433 -0.00733 -1.05157 D10 -1.09511 0.00011 0.00862 0.00854 0.01715 -1.07796 D11 3.09045 0.00009 0.00827 0.00956 0.01783 3.10828 D12 1.02605 0.00008 0.00803 0.00912 0.01715 1.04320 D13 1.05664 0.00016 0.00856 0.00876 0.01732 1.07395 D14 -1.04099 0.00015 0.00822 0.00978 0.01800 -1.02300 D15 -3.10539 0.00014 0.00797 0.00934 0.01731 -3.08808 D16 3.08380 0.00007 0.00776 0.01030 0.01806 3.10187 D17 0.98617 0.00005 0.00742 0.01132 0.01874 1.00492 D18 -1.07822 0.00004 0.00717 0.01088 0.01806 -1.06017 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 -3.06931 0.00010 -0.00201 -0.00571 -0.00772 -3.07703 D23 -0.97926 0.00007 -0.00172 -0.00647 -0.00820 -0.98745 D24 1.13312 0.00008 -0.00194 -0.00601 -0.00795 1.12517 D25 -0.97923 -0.00009 -0.00209 -0.00689 -0.00897 -0.98820 D26 1.11083 -0.00011 -0.00180 -0.00765 -0.00946 1.10138 D27 -3.05998 -0.00011 -0.00202 -0.00719 -0.00921 -3.06919 D28 1.09522 -0.00007 -0.00175 -0.00610 -0.00784 1.08737 D29 -3.09791 -0.00009 -0.00146 -0.00686 -0.00832 -3.10623 D30 -0.98554 -0.00008 -0.00168 -0.00640 -0.00808 -0.99362 D31 -3.10953 -0.00016 0.00059 -0.00503 -0.00444 -3.11398 D32 -1.02709 -0.00011 0.00029 -0.00400 -0.00372 -1.03081 D33 1.07212 -0.00012 0.00076 -0.00499 -0.00423 1.06789 D34 1.05125 0.00001 0.00130 -0.00458 -0.00328 1.04796 D35 3.13369 0.00006 0.00100 -0.00356 -0.00256 3.13113 D36 -1.05028 0.00004 0.00147 -0.00454 -0.00307 -1.05335 D37 -1.03541 0.00003 0.00108 -0.00509 -0.00401 -1.03942 D38 1.04703 0.00008 0.00078 -0.00406 -0.00328 1.04375 D39 -3.13694 0.00006 0.00125 -0.00505 -0.00380 -3.14074 D40 3.02105 -0.00002 -0.00315 0.00648 0.00332 3.02437 D41 -1.17675 -0.00002 -0.00329 0.00671 0.00342 -1.17333 D42 0.94144 0.00001 -0.00300 0.00649 0.00349 0.94492 D43 -1.12259 -0.00008 -0.00422 0.00706 0.00284 -1.11975 D44 0.96280 -0.00008 -0.00435 0.00729 0.00294 0.96574 D45 3.08099 -0.00005 -0.00406 0.00707 0.00301 3.08399 D46 0.95820 0.00006 -0.00342 0.00703 0.00360 0.96180 D47 3.04358 0.00005 -0.00356 0.00726 0.00370 3.04729 D48 -1.12142 0.00009 -0.00327 0.00704 0.00377 -1.11765 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 2.234372 -1.277588 1.570343 5 1 0 3.232889 -1.295828 2.014951 6 1 0 1.712223 -2.187101 1.869821 7 1 0 2.361110 -1.298053 0.485399 8 6 0 1.420892 -0.007404 3.574932 9 1 0 2.432492 0.013504 3.988717 10 1 0 0.893287 0.879063 3.939815 11 1 0 0.907907 -0.886964 3.963339 12 6 0 2.207652 1.237975 1.554572 13 1 0 3.192364 1.299838 2.024343 14 1 0 2.361275 1.239320 0.473524 15 1 0 1.659002 2.146671 1.820415 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 0.320572 0.912675 -0.455093 20 1 0 0.326922 -0.861389 -0.483335 21 1 0 -1.187927 0.025545 -0.294303 --------------------------------------------------------------------- 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 3.129259 2.551874 1.538101 0.000000 5 H 4.143440 3.498999 2.171117 1.093181 0.000000 6 H 3.438567 2.780330 2.181600 1.090661 1.768574 7 H 2.860317 2.856707 2.194036 1.092513 1.760549 8 C 3.916626 2.506488 1.540048 2.508684 2.716047 9 H 4.758594 3.469022 2.176342 2.748582 2.500148 10 H 4.181543 2.743639 2.185900 3.473334 3.729476 11 H 4.216155 2.762973 2.185635 2.763788 3.060871 12 C 3.071173 2.522318 1.538548 2.515754 2.771861 13 H 4.105901 3.475051 2.170928 2.786932 2.596000 14 H 2.817011 2.847231 2.197545 2.748443 3.092359 15 H 3.335347 2.731817 2.190335 3.481255 3.790219 16 O 2.428579 1.435820 2.405096 2.915148 3.876877 17 H 2.532390 1.966703 3.251834 3.780056 4.787485 18 H 2.143996 1.100101 2.141970 3.473549 4.292134 19 H 1.091149 2.182163 2.900248 3.544330 4.411371 20 H 1.091116 2.176430 2.891097 2.833582 3.856788 21 H 1.094513 2.160453 3.537066 4.109403 5.159680 6 7 8 9 10 6 H 0.000000 7 H 1.768639 0.000000 8 C 2.782689 3.477786 0.000000 9 H 3.138657 3.741459 1.093156 0.000000 10 H 3.789050 4.339047 1.094226 1.766561 0.000000 11 H 2.592315 3.791683 1.089789 1.770833 1.766245 12 C 3.475050 2.756468 2.500363 2.734034 2.746954 13 H 3.791232 3.131832 2.692828 2.467960 3.021893 14 H 3.756497 2.537400 3.472373 3.723476 3.781527 15 H 4.334380 3.760497 2.788381 3.138506 2.585538 16 O 2.569263 3.380516 2.826347 3.831695 3.193329 17 H 3.407786 4.087965 3.705101 4.746051 3.908105 18 H 3.764815 3.842536 2.668148 3.669332 2.441543 19 H 4.117102 3.152085 4.277657 5.001616 4.432195 20 H 3.035443 2.295004 4.289009 5.019772 4.786878 21 H 4.241474 3.867236 4.666690 5.608194 4.794549 11 12 13 14 15 11 H 0.000000 12 C 3.465092 0.000000 13 H 3.709522 1.092781 0.000000 14 H 4.337300 1.091909 1.760514 0.000000 15 H 3.789355 1.094266 1.763494 1.769346 0.000000 16 O 2.492165 3.761834 4.561430 4.154388 4.042994 17 H 3.354051 4.471740 5.361585 4.759085 4.628530 18 H 3.040131 2.715340 3.678954 3.186201 2.468213 19 H 4.806891 2.775904 3.813750 2.265722 2.914116 20 H 4.484541 3.478152 4.378369 3.076874 4.016233 21 H 4.832464 4.051947 5.117313 3.828791 4.132337 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 3.384649 3.539195 2.489874 0.000000 20 H 2.713634 2.889011 3.065679 1.774300 0.000000 21 H 2.672746 2.359006 2.474268 1.757390 1.765546 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 -0.748677 0.029702 1.536806 5 1 0 -1.801104 0.047116 1.831999 6 1 0 -0.292364 -0.867094 1.957609 7 1 0 -0.269606 0.901115 1.989261 8 6 0 -1.413132 -1.153353 -0.573258 9 1 0 -2.467931 -1.087006 -0.293994 10 1 0 -1.358083 -1.168092 -1.666000 11 1 0 -1.017963 -2.099636 -0.204437 12 6 0 -1.237777 1.340778 -0.553859 13 1 0 -2.308846 1.375393 -0.339888 14 1 0 -0.787340 2.230479 -0.109106 15 1 0 -1.117219 1.406066 -1.639501 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 1.449333 2.020909 -0.403843 20 1 0 1.825512 1.121976 1.078908 21 1 0 2.784035 0.877852 -0.383552 --------------------------------------------------------------------- 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 347.7544768355 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-1704971/262357/Gau-303579.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 0.000030032 -0.000108188 -0.000143778 5 1 -0.000051418 0.000088047 0.000041392 6 1 -0.000030861 0.000023814 -0.000006718 7 1 0.000004621 -0.000017867 0.000032820 8 6 -0.000103066 0.000046176 0.000201095 9 1 0.000004463 0.000011390 -0.000057151 10 1 0.000000740 -0.000016185 -0.000025703 11 1 0.000054282 0.000028539 -0.000047163 12 6 0.000115127 0.000104806 -0.000043127 13 1 -0.000033055 -0.000059632 0.000004900 14 1 0.000014759 -0.000005278 0.000031460 15 1 -0.000032794 -0.000060519 0.000001576 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 -0.000003874 0.000033631 0.000033959 20 1 0.000001318 -0.000011608 0.000023588 21 1 0.000016650 0.000022383 0.000137071 ------------------------------------------------------------------- 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=-3.35534040D-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 2.06197 0.00001 -0.00002 -0.00001 -0.00003 2.06194 R3 2.06191 0.00000 -0.00003 0.00001 -0.00003 2.06188 R4 2.06833 -0.00005 0.00002 -0.00014 -0.00013 2.06820 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 2.90659 0.00001 0.00003 0.00010 0.00013 2.90672 R9 2.91027 0.00007 -0.00004 0.00040 0.00036 2.91063 R10 2.90743 0.00001 -0.00001 0.00011 0.00010 2.90753 R11 2.06581 -0.00003 0.00000 -0.00011 -0.00010 2.06571 R12 2.06105 -0.00001 0.00002 -0.00004 -0.00003 2.06102 R13 2.06455 -0.00003 -0.00003 -0.00007 -0.00010 2.06445 R14 2.06577 -0.00002 0.00000 -0.00008 -0.00007 2.06569 R15 2.06779 -0.00002 0.00000 -0.00006 -0.00006 2.06773 R16 2.05940 -0.00006 0.00001 -0.00013 -0.00013 2.05928 R17 2.06506 -0.00003 0.00000 -0.00011 -0.00010 2.06495 R18 2.06341 -0.00003 -0.00000 -0.00011 -0.00011 2.06330 R19 2.06786 -0.00003 -0.00000 -0.00009 -0.00009 2.06777 R20 1.81898 0.00022 0.00014 0.00021 0.00035 1.81933 A1 1.95167 -0.00002 -0.00008 -0.00020 -0.00028 1.95139 A2 1.94364 0.00001 0.00003 0.00006 0.00009 1.94373 A3 1.91791 -0.00018 0.00017 -0.00110 -0.00093 1.91698 A4 1.89876 0.00004 -0.00004 0.00049 0.00045 1.89921 A5 1.86816 0.00008 -0.00002 0.00027 0.00025 1.86841 A6 1.88081 0.00009 -0.00006 0.00052 0.00046 1.88127 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 1.94467 -0.00001 0.00015 -0.00019 -0.00005 1.94463 A14 1.89171 -0.00004 0.00001 -0.00045 -0.00044 1.89128 A15 1.91070 0.00007 -0.00006 0.00062 0.00055 1.91125 A16 1.90545 0.00005 -0.00011 0.00033 0.00022 1.90567 A17 1.91478 -0.00003 0.00002 -0.00009 -0.00007 1.91471 A18 1.89575 -0.00003 -0.00002 -0.00021 -0.00023 1.89552 A19 1.92075 -0.00015 0.00009 -0.00100 -0.00091 1.91984 A20 1.93787 -0.00003 -0.00002 -0.00024 -0.00026 1.93761 A21 1.95332 0.00006 0.00000 0.00040 0.00041 1.95372 A22 1.88778 0.00008 -0.00006 0.00037 0.00032 1.88809 A23 1.87299 0.00005 -0.00004 0.00035 0.00031 1.87330 A24 1.88872 -0.00000 0.00003 0.00015 0.00017 1.88890 A25 1.92560 -0.00007 0.00003 -0.00044 -0.00040 1.92520 A26 1.93772 -0.00001 -0.00003 0.00004 0.00001 1.93772 A27 1.94201 -0.00002 -0.00001 -0.00018 -0.00019 1.94182 A28 1.88019 0.00004 0.00002 0.00023 0.00025 1.88044 A29 1.89244 0.00004 0.00001 0.00008 0.00009 1.89254 A30 1.88392 0.00003 -0.00002 0.00029 0.00027 1.88420 A31 1.92035 -0.00008 0.00004 -0.00057 -0.00053 1.91982 A32 1.95835 0.00004 -0.00005 0.00021 0.00017 1.95852 A33 1.94571 -0.00007 -0.00001 -0.00043 -0.00044 1.94527 A34 1.87419 0.00002 0.00001 0.00015 0.00016 1.87435 A35 1.87586 0.00007 0.00000 0.00042 0.00042 1.87628 A36 1.88603 0.00003 -0.00000 0.00028 0.00027 1.88631 A37 1.89473 0.00014 -0.00005 0.00049 0.00043 1.89516 D1 -1.06678 0.00004 0.00068 -0.00030 0.00038 -1.06641 D2 3.09061 -0.00010 0.00072 -0.00201 -0.00128 3.08933 D3 1.02045 -0.00001 0.00062 -0.00100 -0.00038 1.02007 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 -3.13880 0.00008 0.00064 0.00021 0.00085 -3.13795 D8 1.01860 -0.00006 0.00068 -0.00150 -0.00081 1.01778 D9 -1.05157 0.00003 0.00058 -0.00049 0.00009 -1.05147 D10 -1.07796 -0.00001 -0.00158 -0.00064 -0.00222 -1.08017 D11 3.10828 -0.00004 -0.00155 -0.00063 -0.00218 3.10610 D12 1.04320 -0.00001 -0.00150 -0.00046 -0.00196 1.04123 D13 1.07395 -0.00001 -0.00158 0.00039 -0.00119 1.07276 D14 -1.02300 -0.00004 -0.00155 0.00039 -0.00115 -1.02415 D15 -3.08808 -0.00001 -0.00150 0.00056 -0.00094 -3.08901 D16 3.10187 0.00001 -0.00149 0.00012 -0.00137 3.10050 D17 1.00492 -0.00001 -0.00146 0.00013 -0.00133 1.00359 D18 -1.06017 0.00001 -0.00141 0.00030 -0.00111 -1.06128 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 -3.07703 0.00004 0.00046 0.00083 0.00128 -3.07575 D23 -0.98745 0.00002 0.00043 0.00049 0.00092 -0.98653 D24 1.12517 0.00004 0.00045 0.00079 0.00124 1.12641 D25 -0.98820 0.00001 0.00050 0.00036 0.00085 -0.98735 D26 1.10138 -0.00001 0.00047 0.00002 0.00049 1.10187 D27 -3.06919 0.00001 0.00049 0.00032 0.00081 -3.06838 D28 1.08737 -0.00002 0.00042 0.00024 0.00066 1.08804 D29 -3.10623 -0.00004 0.00040 -0.00009 0.00030 -3.10593 D30 -0.99362 -0.00001 0.00042 0.00020 0.00062 -0.99299 D31 -3.11398 -0.00001 0.00002 0.00320 0.00322 -3.11075 D32 -1.03081 -0.00001 0.00005 0.00323 0.00328 -1.02753 D33 1.06789 0.00001 -0.00001 0.00351 0.00350 1.07139 D34 1.04796 0.00000 -0.00010 0.00351 0.00341 1.05138 D35 3.13113 -0.00000 -0.00008 0.00354 0.00347 3.13460 D36 -1.05335 0.00002 -0.00013 0.00382 0.00369 -1.04966 D37 -1.03942 0.00003 -0.00005 0.00356 0.00350 -1.03592 D38 1.04375 0.00002 -0.00003 0.00359 0.00356 1.04731 D39 -3.14074 0.00004 -0.00008 0.00387 0.00378 -3.13695 D40 3.02437 -0.00002 0.00036 -0.00169 -0.00133 3.02304 D41 -1.17333 -0.00002 0.00037 -0.00175 -0.00138 -1.17470 D42 0.94492 -0.00001 0.00033 -0.00155 -0.00122 0.94370 D43 -1.11975 -0.00001 0.00051 -0.00159 -0.00107 -1.12082 D44 0.96574 -0.00001 0.00053 -0.00165 -0.00112 0.96462 D45 3.08399 -0.00000 0.00049 -0.00145 -0.00097 3.08302 D46 0.96180 0.00001 0.00039 -0.00137 -0.00098 0.96081 D47 3.04729 0.00001 0.00040 -0.00143 -0.00103 3.04626 D48 -1.11765 0.00002 0.00036 -0.00124 -0.00088 -1.11853 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 2.234775 -1.278279 1.570992 5 1 0 3.232668 -1.296100 2.016880 6 1 0 1.711925 -2.187340 1.870570 7 1 0 2.362584 -1.299333 0.486239 8 6 0 1.421088 -0.006485 3.574987 9 1 0 2.432658 0.017977 3.988547 10 1 0 0.890560 0.878553 3.939005 11 1 0 0.911061 -0.887495 3.963817 12 6 0 2.208850 1.237317 1.554059 13 1 0 3.192855 1.299139 2.025188 14 1 0 2.363863 1.237726 0.473269 15 1 0 1.659635 2.145980 1.818644 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 0.318539 0.914838 -0.453997 20 1 0 0.324971 -0.859446 -0.484853 21 1 0 -1.189761 0.027364 -0.292214 --------------------------------------------------------------------- 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 3.131759 2.552289 1.538167 0.000000 5 H 4.145822 3.498954 2.170474 1.093126 0.000000 6 H 3.440555 2.780001 2.181463 1.090647 1.768722 7 H 2.864167 2.857919 2.194342 1.092459 1.760659 8 C 3.917235 2.506637 1.540239 2.509092 2.715258 9 H 4.759222 3.469041 2.176188 2.750275 2.500857 10 H 4.179987 2.742055 2.186049 3.473662 3.729497 11 H 4.218060 2.764417 2.185617 2.762344 3.057348 12 C 3.072034 2.523247 1.538599 2.515787 2.771391 13 H 4.107159 3.475528 2.170547 2.786987 2.595558 14 H 2.819186 2.848945 2.197662 2.748079 3.091574 15 H 3.334094 2.731837 2.190028 3.481044 3.789676 16 O 2.428995 1.436432 2.406805 2.916176 3.877492 17 H 2.531005 1.967669 3.253610 3.780177 4.787498 18 H 2.143454 1.099994 2.141892 3.473519 4.291399 19 H 1.091133 2.182027 2.901027 3.547154 4.414253 20 H 1.091102 2.176557 2.892710 2.837123 3.860574 21 H 1.094446 2.159801 3.537474 4.111409 5.161526 6 7 8 9 10 6 H 0.000000 7 H 1.768696 0.000000 8 C 2.783119 3.478252 0.000000 9 H 3.141450 3.742510 1.093116 0.000000 10 H 3.788504 4.339543 1.094194 1.766666 0.000000 11 H 2.590881 3.790788 1.089722 1.770805 1.766341 12 C 3.474966 2.756531 2.500352 2.731961 2.748558 13 H 3.791121 3.132056 2.691782 2.464559 3.023268 14 H 3.756135 2.537093 3.472396 3.721518 3.782981 15 H 4.333946 3.760268 2.788324 3.135991 2.587234 16 O 2.569360 3.381893 2.828383 3.834537 3.192763 17 H 3.406893 4.087903 3.708287 4.749677 3.909233 18 H 3.763942 3.843600 2.667012 3.667410 2.438532 19 H 4.119301 3.156694 4.277518 5.001005 4.430236 20 H 3.038907 2.299648 4.290841 5.022302 4.786549 21 H 4.242915 3.871081 4.666146 5.607755 4.791187 11 12 13 14 15 11 H 0.000000 12 C 3.464970 0.000000 13 H 3.707592 1.092726 0.000000 14 H 4.337179 1.091849 1.760525 0.000000 15 H 3.790000 1.094217 1.763679 1.769433 0.000000 16 O 2.495668 3.763655 4.562789 4.156424 4.044237 17 H 3.359323 4.473741 5.363201 4.760873 4.630489 18 H 3.041003 2.716416 3.679160 3.188612 2.468683 19 H 4.807969 2.776609 3.815198 2.268794 2.911897 20 H 4.487198 3.478875 4.380017 3.077857 4.014973 21 H 4.833655 4.052563 5.118113 3.831342 4.130776 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 3.384988 3.538133 2.488879 0.000000 20 H 2.714332 2.886593 3.065289 1.774564 0.000000 21 H 2.671798 2.356241 2.472799 1.757485 1.765773 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 -0.749984 0.027090 1.536909 5 1 0 -1.802809 0.042589 1.830583 6 1 0 -0.292885 -0.869929 1.956347 7 1 0 -0.272499 0.898304 1.991289 8 6 0 -1.412638 -1.153147 -0.575785 9 1 0 -2.468188 -1.085689 -0.299802 10 1 0 -1.353942 -1.167973 -1.668303 11 1 0 -1.019411 -2.099530 -0.205343 12 6 0 -1.238995 1.341055 -0.552001 13 1 0 -2.310313 1.373493 -0.339222 14 1 0 -0.790377 2.230433 -0.104916 15 1 0 -1.116856 1.408188 -1.637305 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 1.448848 2.021709 -0.404465 20 1 0 1.826287 1.123526 1.078736 21 1 0 2.783612 0.878570 -0.384644 --------------------------------------------------------------------- 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 347.6883288550 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-1704971/262357/Gau-303579.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 -0.000026492 -0.000022624 0.000004150 5 1 0.000006263 0.000012183 0.000013058 6 1 -0.000008417 0.000005951 -0.000010257 7 1 -0.000013128 0.000010114 -0.000004040 8 6 -0.000052428 -0.000000563 0.000030222 9 1 0.000013763 -0.000001174 -0.000011393 10 1 0.000011380 -0.000013234 -0.000017613 11 1 0.000003586 0.000008393 -0.000008615 12 6 -0.000042711 0.000020379 -0.000010147 13 1 -0.000008365 -0.000019998 0.000002094 14 1 -0.000002580 -0.000001841 -0.000011460 15 1 0.000000507 -0.000002788 -0.000003415 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 0.000009195 0.000021952 0.000004571 20 1 0.000015852 -0.000012242 -0.000011095 21 1 -0.000001390 0.000015971 0.000051122 ------------------------------------------------------------------- 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=-2.83716030D-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 2.06194 0.00002 -0.00004 0.00008 0.00004 2.06198 R3 2.06188 0.00002 -0.00002 0.00008 0.00005 2.06193 R4 2.06820 -0.00001 0.00001 -0.00005 -0.00004 2.06817 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 2.90672 -0.00003 0.00003 -0.00011 -0.00007 2.90664 R9 2.91063 -0.00001 0.00005 -0.00004 0.00001 2.91064 R10 2.90753 -0.00002 -0.00000 -0.00006 -0.00007 2.90746 R11 2.06571 0.00001 -0.00001 0.00003 0.00002 2.06573 R12 2.06102 -0.00000 0.00001 -0.00002 -0.00001 2.06101 R13 2.06445 0.00000 -0.00003 0.00002 -0.00001 2.06444 R14 2.06569 0.00001 -0.00001 0.00003 0.00001 2.06570 R15 2.06773 -0.00002 0.00000 -0.00007 -0.00007 2.06766 R16 2.05928 -0.00001 0.00001 -0.00004 -0.00004 2.05924 R17 2.06495 -0.00001 -0.00001 -0.00002 -0.00003 2.06492 R18 2.06330 0.00001 -0.00002 0.00003 0.00001 2.06331 R19 2.06777 -0.00000 -0.00001 -0.00001 -0.00002 2.06776 R20 1.81933 0.00001 -0.00001 0.00009 0.00008 1.81941 A1 1.95139 -0.00001 -0.00014 -0.00001 -0.00015 1.95124 A2 1.94373 0.00002 0.00003 0.00019 0.00022 1.94395 A3 1.91698 -0.00007 0.00013 -0.00062 -0.00050 1.91649 A4 1.89921 0.00000 -0.00001 0.00013 0.00012 1.89934 A5 1.86841 0.00003 0.00000 0.00004 0.00004 1.86845 A6 1.88127 0.00003 -0.00002 0.00029 0.00027 1.88154 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 1.94463 -0.00001 0.00005 -0.00017 -0.00011 1.94451 A14 1.89128 -0.00000 -0.00009 -0.00009 -0.00018 1.89110 A15 1.91125 -0.00002 0.00004 -0.00020 -0.00015 1.91110 A16 1.90567 0.00000 -0.00003 0.00014 0.00011 1.90578 A17 1.91471 0.00001 0.00001 0.00018 0.00019 1.91490 A18 1.89552 0.00001 0.00001 0.00015 0.00015 1.89567 A19 1.91984 -0.00002 -0.00002 -0.00013 -0.00015 1.91969 A20 1.93761 0.00000 -0.00007 0.00004 -0.00003 1.93758 A21 1.95372 -0.00002 0.00009 -0.00017 -0.00009 1.95363 A22 1.88809 0.00001 -0.00002 0.00017 0.00014 1.88824 A23 1.87330 0.00002 -0.00001 0.00014 0.00012 1.87342 A24 1.88890 0.00001 0.00004 -0.00003 0.00001 1.88891 A25 1.92520 -0.00002 0.00001 -0.00015 -0.00014 1.92506 A26 1.93772 -0.00001 -0.00000 -0.00007 -0.00007 1.93765 A27 1.94182 -0.00000 -0.00003 0.00001 -0.00002 1.94179 A28 1.88044 0.00001 0.00005 0.00005 0.00010 1.88054 A29 1.89254 0.00001 -0.00001 0.00008 0.00007 1.89260 A30 1.88420 0.00001 -0.00002 0.00009 0.00008 1.88428 A31 1.91982 -0.00003 -0.00003 -0.00020 -0.00023 1.91960 A32 1.95852 0.00000 0.00000 0.00002 0.00002 1.95854 A33 1.94527 0.00000 -0.00006 0.00006 0.00000 1.94527 A34 1.87435 0.00001 0.00002 0.00003 0.00005 1.87441 A35 1.87628 0.00001 0.00004 0.00007 0.00011 1.87639 A36 1.88631 -0.00000 0.00003 0.00002 0.00005 1.88636 A37 1.89516 -0.00002 -0.00004 -0.00003 -0.00007 1.89509 D1 -1.06641 -0.00002 0.00014 -0.00017 -0.00003 -1.06643 D2 3.08933 0.00000 0.00006 0.00019 0.00025 3.08958 D3 1.02007 -0.00001 -0.00005 0.00031 0.00026 1.02033 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 -3.13795 -0.00000 0.00014 0.00020 0.00034 -3.13762 D8 1.01778 0.00002 0.00005 0.00056 0.00062 1.01840 D9 -1.05147 0.00001 -0.00005 0.00068 0.00062 -1.05085 D10 -1.08017 0.00000 -0.00026 0.00080 0.00055 -1.07963 D11 3.10610 0.00001 -0.00019 0.00079 0.00060 3.10670 D12 1.04123 0.00000 -0.00017 0.00078 0.00061 1.04184 D13 1.07276 0.00001 -0.00013 0.00057 0.00044 1.07321 D14 -1.02415 0.00001 -0.00006 0.00056 0.00050 -1.02365 D15 -3.08901 0.00001 -0.00004 0.00055 0.00050 -3.08851 D16 3.10050 -0.00001 -0.00004 0.00022 0.00018 3.10068 D17 1.00359 -0.00001 0.00003 0.00021 0.00024 1.00382 D18 -1.06128 -0.00001 0.00004 0.00020 0.00024 -1.06103 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 -3.07575 -0.00000 -0.00002 0.00099 0.00096 -3.07479 D23 -0.98653 0.00000 -0.00011 0.00114 0.00103 -0.98551 D24 1.12641 -0.00000 -0.00004 0.00101 0.00096 1.12737 D25 -0.98735 -0.00001 -0.00012 0.00086 0.00074 -0.98661 D26 1.10187 -0.00000 -0.00021 0.00101 0.00080 1.10267 D27 -3.06838 -0.00001 -0.00014 0.00088 0.00074 -3.06764 D28 1.08804 0.00001 -0.00012 0.00123 0.00110 1.08914 D29 -3.10593 0.00002 -0.00021 0.00138 0.00117 -3.10477 D30 -0.99299 0.00001 -0.00015 0.00125 0.00110 -0.99189 D31 -3.11075 0.00000 0.00011 -0.00020 -0.00009 -3.11084 D32 -1.02753 0.00000 0.00018 -0.00028 -0.00010 -1.02763 D33 1.07139 0.00000 0.00014 -0.00020 -0.00006 1.07133 D34 1.05138 0.00001 0.00012 -0.00002 0.00010 1.05147 D35 3.13460 0.00001 0.00019 -0.00010 0.00009 3.13469 D36 -1.04966 0.00001 0.00015 -0.00003 0.00012 -1.04954 D37 -1.03592 -0.00001 0.00012 -0.00040 -0.00029 -1.03620 D38 1.04731 -0.00002 0.00019 -0.00049 -0.00030 1.04701 D39 -3.13695 -0.00001 0.00015 -0.00041 -0.00026 -3.13722 D40 3.02304 0.00000 0.00029 -0.00005 0.00024 3.02328 D41 -1.17470 0.00000 0.00030 -0.00013 0.00017 -1.17453 D42 0.94370 0.00000 0.00029 -0.00004 0.00025 0.94395 D43 -1.12082 -0.00001 0.00039 -0.00027 0.00012 -1.12070 D44 0.96462 -0.00001 0.00040 -0.00035 0.00005 0.96467 D45 3.08302 -0.00001 0.00040 -0.00027 0.00013 3.08316 D46 0.96081 0.00001 0.00037 0.00009 0.00046 0.96127 D47 3.04626 0.00001 0.00038 0.00001 0.00039 3.04664 D48 -1.11853 0.00001 0.00037 0.00009 0.00047 -1.11806 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 2.234581 -1.278199 1.570811 5 1 0 3.232146 -1.296595 2.017437 6 1 0 1.711053 -2.187158 1.869492 7 1 0 2.363056 -1.298629 0.486131 8 6 0 1.421007 -0.006471 3.574979 9 1 0 2.432594 0.017801 3.988525 10 1 0 0.890585 0.878614 3.938932 11 1 0 0.910826 -0.887446 3.963635 12 6 0 2.208791 1.237508 1.554028 13 1 0 3.192894 1.299026 2.024953 14 1 0 2.363517 1.238084 0.473191 15 1 0 1.659685 2.146128 1.818953 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 0.318928 0.914205 -0.454112 20 1 0 0.324628 -0.860207 -0.484484 21 1 0 -1.189751 0.027478 -0.291455 --------------------------------------------------------------------- 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 3.131135 2.552069 1.538129 0.000000 5 H 4.145511 3.498672 2.170340 1.093138 0.000000 6 H 3.438960 2.779293 2.181405 1.090641 1.768817 7 H 2.863911 2.858061 2.194240 1.092453 1.760745 8 C 3.916972 2.506391 1.540244 2.509160 2.714881 9 H 4.758944 3.468773 2.176097 2.750303 2.500421 10 H 4.179809 2.741763 2.185978 3.473639 3.729153 11 H 4.217530 2.764097 2.185590 2.762358 3.056733 12 C 3.072008 2.522993 1.538564 2.515896 2.771946 13 H 4.106961 3.475199 2.170338 2.786879 2.595928 14 H 2.819041 2.848617 2.197650 2.748286 3.092541 15 H 3.334460 2.731671 2.189991 3.481105 3.790036 16 O 2.428993 1.436425 2.406497 2.915929 3.876781 17 H 2.530023 1.967648 3.253330 3.779088 4.786220 18 H 2.143572 1.099998 2.141873 3.473394 4.291210 19 H 1.091155 2.181870 2.900750 3.546361 4.413959 20 H 1.091129 2.176666 2.892821 2.836701 3.860532 21 H 1.094426 2.159357 3.537038 4.110825 5.161137 6 7 8 9 10 6 H 0.000000 7 H 1.768694 0.000000 8 C 2.783560 3.478233 0.000000 9 H 3.142096 3.742271 1.093123 0.000000 10 H 3.788761 4.339400 1.094160 1.766706 0.000000 11 H 2.591341 3.790920 1.089703 1.770838 1.766348 12 C 3.474996 2.756119 2.500467 2.732134 2.748499 13 H 3.791239 3.131200 2.691930 2.464794 3.023358 14 H 3.756014 2.536746 3.472510 3.721752 3.782870 15 H 4.333885 3.759986 2.788239 3.135954 2.586971 16 O 2.568623 3.382503 2.827514 3.833678 3.191846 17 H 3.404967 4.087262 3.708245 4.749487 3.909630 18 H 3.763486 3.843629 2.666918 3.667303 2.438367 19 H 4.117718 3.155812 4.277358 5.000815 4.430225 20 H 3.037133 2.299890 4.290705 5.022174 4.786483 21 H 4.241341 3.871129 4.665461 5.607113 4.790450 11 12 13 14 15 11 H 0.000000 12 C 3.465018 0.000000 13 H 3.707692 1.092709 0.000000 14 H 4.337209 1.091855 1.760552 0.000000 15 H 3.789857 1.094209 1.763732 1.769463 0.000000 16 O 2.494596 3.763300 4.562266 4.156203 4.043817 17 H 3.359099 4.473455 5.362816 4.760235 4.630608 18 H 3.040879 2.716097 3.678897 3.188116 2.468382 19 H 4.807575 2.776460 3.814909 2.268289 2.912402 20 H 4.486662 3.479370 4.380241 3.078480 4.015751 21 H 4.832732 4.052169 5.117633 3.830923 4.130592 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 3.384935 3.537464 2.489007 0.000000 20 H 2.714337 2.884844 3.065497 1.774682 0.000000 21 H 2.671637 2.355147 2.472274 1.757514 1.765953 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 -0.749481 0.027556 1.536996 5 1 0 -1.802281 0.042083 1.830854 6 1 0 -0.291274 -0.868838 1.956546 7 1 0 -0.272711 0.899426 1.990854 8 6 0 -1.412468 -1.153375 -0.575285 9 1 0 -2.467961 -1.085988 -0.299036 10 1 0 -1.353951 -1.168359 -1.667776 11 1 0 -1.018938 -2.099547 -0.204683 12 6 0 -1.239004 1.340962 -0.552277 13 1 0 -2.310210 1.373427 -0.339024 14 1 0 -0.790162 2.230493 -0.105710 15 1 0 -1.117248 1.407584 -1.637648 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 1.448665 2.021602 -0.404294 20 1 0 1.826683 1.123103 1.078709 21 1 0 2.783186 0.878118 -0.385420 --------------------------------------------------------------------- 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 347.7062272988 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-1704971/262357/Gau-303579.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 0.000000505 0.000001625 0.000014880 5 1 0.000003988 -0.000006310 -0.000003444 6 1 0.000001202 0.000004311 -0.000000122 7 1 -0.000001712 0.000004709 -0.000006207 8 6 0.000007003 -0.000000884 0.000004608 9 1 0.000005994 0.000002707 0.000003189 10 1 0.000004085 -0.000000816 -0.000003119 11 1 0.000004244 0.000005010 -0.000001842 12 6 -0.000008278 -0.000006565 0.000012499 13 1 0.000008568 0.000006017 -0.000002834 14 1 -0.000000196 -0.000001966 -0.000004590 15 1 0.000003819 -0.000000766 -0.000001387 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 -0.000001323 0.000001190 -0.000005086 20 1 0.000003199 0.000005653 0.000005079 21 1 -0.000006388 0.000006825 -0.000003776 ------------------------------------------------------------------- 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=-2.73757202D-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 2.06198 0.00000 -0.00000 0.00001 0.00001 2.06199 R3 2.06193 -0.00000 0.00001 -0.00001 -0.00001 2.06193 R4 2.06817 0.00001 -0.00001 0.00002 0.00002 2.06818 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 2.90664 -0.00000 -0.00000 -0.00002 -0.00002 2.90662 R9 2.91064 0.00000 0.00003 -0.00002 0.00001 2.91065 R10 2.90746 -0.00000 -0.00001 -0.00001 -0.00002 2.90745 R11 2.06573 0.00000 -0.00000 0.00001 0.00001 2.06574 R12 2.06101 -0.00000 -0.00000 -0.00001 -0.00001 2.06100 R13 2.06444 0.00001 -0.00001 0.00002 0.00001 2.06445 R14 2.06570 0.00001 -0.00000 0.00002 0.00002 2.06572 R15 2.06766 -0.00000 -0.00001 -0.00000 -0.00002 2.06765 R16 2.05924 -0.00001 -0.00001 -0.00001 -0.00002 2.05922 R17 2.06492 0.00001 -0.00001 0.00003 0.00002 2.06494 R18 2.06331 0.00000 -0.00001 0.00002 0.00001 2.06332 R19 2.06776 -0.00000 -0.00001 -0.00000 -0.00001 2.06775 R20 1.81941 -0.00002 -0.00000 -0.00004 -0.00005 1.81936 A1 1.95124 0.00000 -0.00006 0.00006 -0.00000 1.95124 A2 1.94395 -0.00001 0.00004 -0.00005 -0.00000 1.94394 A3 1.91649 0.00001 -0.00009 0.00009 0.00001 1.91649 A4 1.89934 -0.00000 0.00003 -0.00006 -0.00002 1.89931 A5 1.86845 -0.00001 0.00002 -0.00006 -0.00005 1.86841 A6 1.88154 0.00000 0.00006 0.00002 0.00007 1.88161 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 1.94451 -0.00000 -0.00002 0.00004 0.00001 1.94453 A14 1.89110 0.00001 -0.00007 0.00019 0.00012 1.89121 A15 1.91110 -0.00001 0.00001 -0.00007 -0.00006 1.91104 A16 1.90578 -0.00000 0.00003 -0.00002 0.00001 1.90579 A17 1.91490 0.00000 0.00003 -0.00005 -0.00002 1.91488 A18 1.89567 -0.00001 0.00003 -0.00009 -0.00006 1.89561 A19 1.91969 0.00001 -0.00006 0.00013 0.00007 1.91976 A20 1.93758 -0.00000 -0.00003 0.00002 -0.00001 1.93757 A21 1.95363 -0.00001 0.00002 -0.00009 -0.00007 1.95356 A22 1.88824 -0.00000 0.00003 -0.00002 0.00001 1.88825 A23 1.87342 -0.00000 0.00003 -0.00003 -0.00001 1.87342 A24 1.88891 0.00000 0.00001 -0.00000 0.00001 1.88892 A25 1.92506 0.00000 -0.00003 0.00004 0.00000 1.92506 A26 1.93765 -0.00000 -0.00001 -0.00003 -0.00003 1.93762 A27 1.94179 0.00000 -0.00002 0.00002 0.00001 1.94180 A28 1.88054 -0.00000 0.00003 -0.00004 -0.00001 1.88053 A29 1.89260 -0.00000 0.00001 0.00000 0.00001 1.89262 A30 1.88428 0.00000 0.00002 0.00000 0.00002 1.88429 A31 1.91960 0.00001 -0.00006 0.00012 0.00006 1.91965 A32 1.95854 -0.00000 0.00001 -0.00004 -0.00003 1.95851 A33 1.94527 0.00000 -0.00002 0.00003 0.00001 1.94528 A34 1.87441 -0.00000 0.00002 -0.00004 -0.00002 1.87439 A35 1.87639 -0.00001 0.00004 -0.00005 -0.00001 1.87638 A36 1.88636 0.00000 0.00002 -0.00003 -0.00001 1.88635 A37 1.89509 0.00000 -0.00001 0.00003 0.00003 1.89512 D1 -1.06643 0.00000 -0.00005 0.00002 -0.00003 -1.06647 D2 3.08958 -0.00001 -0.00007 -0.00006 -0.00013 3.08945 D3 1.02033 0.00000 -0.00007 0.00007 0.00000 1.02033 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 -3.13762 0.00000 0.00002 -0.00000 0.00002 -3.13759 D8 1.01840 -0.00000 0.00001 -0.00008 -0.00007 1.01832 D9 -1.05085 0.00000 0.00001 0.00005 0.00006 -1.05079 D10 -1.07963 0.00000 0.00020 0.00009 0.00029 -1.07933 D11 3.10670 -0.00000 0.00022 -0.00003 0.00020 3.10690 D12 1.04184 0.00000 0.00023 0.00001 0.00023 1.04208 D13 1.07321 0.00000 0.00024 0.00010 0.00034 1.07355 D14 -1.02365 -0.00000 0.00027 -0.00002 0.00025 -1.02340 D15 -3.08851 0.00000 0.00027 0.00002 0.00029 -3.08822 D16 3.10068 0.00000 0.00020 0.00009 0.00030 3.10098 D17 1.00382 -0.00000 0.00023 -0.00003 0.00020 1.00402 D18 -1.06103 0.00000 0.00023 0.00000 0.00024 -1.06080 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 -3.07479 -0.00001 0.00012 -0.00009 0.00002 -3.07476 D23 -0.98551 -0.00000 0.00010 -0.00002 0.00007 -0.98543 D24 1.12737 -0.00001 0.00011 -0.00008 0.00003 1.12740 D25 -0.98661 0.00001 0.00003 0.00015 0.00018 -0.98643 D26 1.10267 0.00001 0.00001 0.00022 0.00023 1.10290 D27 -3.06764 0.00001 0.00003 0.00017 0.00019 -3.06745 D28 1.08914 -0.00000 0.00010 0.00000 0.00010 1.08924 D29 -3.10477 0.00000 0.00008 0.00007 0.00015 -3.10461 D30 -0.99189 -0.00000 0.00010 0.00002 0.00011 -0.99178 D31 -3.11084 0.00000 0.00008 0.00014 0.00022 -3.11062 D32 -1.02763 0.00000 0.00009 0.00010 0.00019 -1.02744 D33 1.07133 0.00000 0.00010 0.00010 0.00019 1.07152 D34 1.05147 -0.00000 0.00013 -0.00001 0.00012 1.05160 D35 3.13469 -0.00000 0.00015 -0.00006 0.00009 3.13478 D36 -1.04954 -0.00000 0.00015 -0.00006 0.00010 -1.04944 D37 -1.03620 0.00000 0.00006 0.00012 0.00018 -1.03602 D38 1.04701 -0.00000 0.00008 0.00007 0.00015 1.04716 D39 -3.13722 -0.00000 0.00008 0.00007 0.00015 -3.13706 D40 3.02328 0.00000 0.00005 0.00016 0.00021 3.02350 D41 -1.17453 0.00001 0.00004 0.00017 0.00021 -1.17432 D42 0.94395 0.00000 0.00006 0.00012 0.00019 0.94413 D43 -1.12070 0.00000 0.00005 0.00013 0.00018 -1.12052 D44 0.96467 0.00000 0.00004 0.00014 0.00017 0.96485 D45 3.08316 -0.00000 0.00006 0.00009 0.00015 3.08331 D46 0.96127 -0.00000 0.00012 0.00003 0.00014 0.96141 D47 3.04664 -0.00000 0.00010 0.00003 0.00014 3.04678 D48 -1.11806 -0.00001 0.00012 -0.00001 0.00011 -1.11795 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) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0944 -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) 1.5381 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5402 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5386 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0931 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0906 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0925 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0931 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0942 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0927 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0942 -DE/DX = 0.0 ! ! R20 R(16,17) 0.9628 -DE/DX = 0.0 ! ! A1 A(2,1,19) 111.7978 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.38 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.8066 -DE/DX = 0.0 ! ! A4 A(19,1,20) 108.824 -DE/DX = 0.0 ! ! A5 A(19,1,21) 107.0546 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.8041 -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) 111.4123 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.3518 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.498 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.1931 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.7158 -DE/DX = 0.0 ! ! A18 A(8,3,12) 108.6139 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.99 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0153 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.935 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1879 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3393 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2266 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.2977 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.0194 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.2566 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.747 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.4382 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9611 -DE/DX = 0.0 ! ! A31 A(3,12,13) 109.9848 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.2162 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.4556 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3956 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.5091 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.0802 -DE/DX = 0.0 ! ! A37 A(2,16,17) 108.5809 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -61.1022 -DE/DX = 0.0 ! ! D2 D(19,1,2,16) 177.0199 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 58.4607 -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) -179.7721 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) 58.3499 -DE/DX = 0.0 ! ! D9 D(21,1,2,18) -60.2092 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -61.858 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 178.0009 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 59.6933 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 61.4902 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) -58.6509 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -176.9585 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) 177.6559 -DE/DX = 0.0 ! ! D17 D(18,2,3,8) 57.5149 -DE/DX = 0.0 ! ! D18 D(18,2,3,12) -60.7928 -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) -176.1723 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -56.4654 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 64.5935 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -56.5286 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 63.1782 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -175.7629 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 62.4032 -DE/DX = 0.0 ! ! D29 D(12,3,4,6) -177.89 -DE/DX = 0.0 ! ! D30 D(12,3,4,7) -56.8311 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) -178.238 -DE/DX = 0.0 ! ! D32 D(2,3,8,10) -58.8788 -DE/DX = 0.0 ! ! D33 D(2,3,8,11) 61.3827 -DE/DX = 0.0 ! ! D34 D(4,3,8,9) 60.2451 -DE/DX = 0.0 ! ! D35 D(4,3,8,10) 179.6043 -DE/DX = 0.0 ! ! D36 D(4,3,8,11) -60.1342 -DE/DX = 0.0 ! ! D37 D(12,3,8,9) -59.37 -DE/DX = 0.0 ! ! D38 D(12,3,8,10) 59.9893 -DE/DX = 0.0 ! ! D39 D(12,3,8,11) -179.7492 -DE/DX = 0.0 ! ! D40 D(2,3,12,13) 173.2213 -DE/DX = 0.0 ! ! D41 D(2,3,12,14) -67.2958 -DE/DX = 0.0 ! ! D42 D(2,3,12,15) 54.0843 -DE/DX = 0.0 ! ! D43 D(4,3,12,13) -64.2112 -DE/DX = 0.0 ! ! D44 D(4,3,12,14) 55.2718 -DE/DX = 0.0 ! ! D45 D(4,3,12,15) 176.6518 -DE/DX = 0.0 ! ! D46 D(8,3,12,13) 55.0769 -DE/DX = 0.0 ! ! D47 D(8,3,12,14) 174.5598 -DE/DX = 0.0 ! ! D48 D(8,3,12,15) -64.0602 -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 2.234581 -1.278199 1.570811 5 1 0 3.232146 -1.296595 2.017437 6 1 0 1.711053 -2.187158 1.869492 7 1 0 2.363056 -1.298629 0.486131 8 6 0 1.421007 -0.006471 3.574979 9 1 0 2.432594 0.017801 3.988525 10 1 0 0.890585 0.878614 3.938932 11 1 0 0.910826 -0.887446 3.963635 12 6 0 2.208791 1.237508 1.554028 13 1 0 3.192894 1.299026 2.024953 14 1 0 2.363517 1.238084 0.473191 15 1 0 1.659685 2.146128 1.818953 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 0.318928 0.914205 -0.454112 20 1 0 0.324628 -0.860207 -0.484484 21 1 0 -1.189751 0.027478 -0.291455 --------------------------------------------------------------------- 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 3.131135 2.552069 1.538129 0.000000 5 H 4.145511 3.498672 2.170340 1.093138 0.000000 6 H 3.438960 2.779293 2.181405 1.090641 1.768817 7 H 2.863911 2.858061 2.194240 1.092453 1.760745 8 C 3.916972 2.506391 1.540244 2.509160 2.714881 9 H 4.758944 3.468773 2.176097 2.750303 2.500421 10 H 4.179809 2.741763 2.185978 3.473639 3.729153 11 H 4.217530 2.764097 2.185590 2.762358 3.056733 12 C 3.072008 2.522993 1.538564 2.515896 2.771946 13 H 4.106961 3.475199 2.170338 2.786879 2.595928 14 H 2.819041 2.848617 2.197650 2.748286 3.092541 15 H 3.334460 2.731671 2.189991 3.481105 3.790036 16 O 2.428993 1.436425 2.406497 2.915929 3.876781 17 H 2.530023 1.967648 3.253330 3.779088 4.786220 18 H 2.143572 1.099998 2.141873 3.473394 4.291210 19 H 1.091155 2.181870 2.900750 3.546361 4.413959 20 H 1.091129 2.176666 2.892821 2.836701 3.860532 21 H 1.094426 2.159357 3.537038 4.110825 5.161137 6 7 8 9 10 6 H 0.000000 7 H 1.768694 0.000000 8 C 2.783560 3.478233 0.000000 9 H 3.142096 3.742271 1.093123 0.000000 10 H 3.788761 4.339400 1.094160 1.766706 0.000000 11 H 2.591341 3.790920 1.089703 1.770838 1.766348 12 C 3.474996 2.756119 2.500467 2.732134 2.748499 13 H 3.791239 3.131200 2.691930 2.464794 3.023358 14 H 3.756014 2.536746 3.472510 3.721752 3.782870 15 H 4.333885 3.759986 2.788239 3.135954 2.586971 16 O 2.568623 3.382503 2.827514 3.833678 3.191846 17 H 3.404967 4.087262 3.708245 4.749487 3.909630 18 H 3.763486 3.843629 2.666918 3.667303 2.438367 19 H 4.117718 3.155812 4.277358 5.000815 4.430225 20 H 3.037133 2.299890 4.290705 5.022174 4.786483 21 H 4.241341 3.871129 4.665461 5.607113 4.790450 11 12 13 14 15 11 H 0.000000 12 C 3.465018 0.000000 13 H 3.707692 1.092709 0.000000 14 H 4.337209 1.091855 1.760552 0.000000 15 H 3.789857 1.094209 1.763732 1.769463 0.000000 16 O 2.494596 3.763300 4.562266 4.156203 4.043817 17 H 3.359099 4.473455 5.362816 4.760235 4.630608 18 H 3.040879 2.716097 3.678897 3.188116 2.468382 19 H 4.807575 2.776460 3.814909 2.268289 2.912402 20 H 4.486662 3.479370 4.380241 3.078480 4.015751 21 H 4.832732 4.052169 5.117633 3.830923 4.130592 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 3.384935 3.537464 2.489007 0.000000 20 H 2.714337 2.884844 3.065497 1.774682 0.000000 21 H 2.671637 2.355147 2.472274 1.757514 1.765953 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 -0.749481 0.027556 1.536996 5 1 0 -1.802281 0.042083 1.830854 6 1 0 -0.291274 -0.868838 1.956546 7 1 0 -0.272711 0.899426 1.990854 8 6 0 -1.412468 -1.153375 -0.575285 9 1 0 -2.467961 -1.085988 -0.299036 10 1 0 -1.353951 -1.168359 -1.667776 11 1 0 -1.018938 -2.099547 -0.204683 12 6 0 -1.239004 1.340962 -0.552277 13 1 0 -2.310210 1.373427 -0.339024 14 1 0 -0.790162 2.230493 -0.105710 15 1 0 -1.117248 1.407584 -1.637648 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 1.448665 2.021602 -0.404294 20 1 0 1.826683 1.123103 1.078709 21 1 0 2.783186 0.878118 -0.385420 --------------------------------------------------------------------- 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 0.004530 0.001425 -0.005905 2 C 0.155576 5.128897 -0.081614 0.001092 0.027685 -0.011522 3 C 0.037598 -0.081614 5.560402 0.024199 -0.031123 -0.004456 4 C 0.004530 0.001092 0.024199 5.580135 0.410027 0.402025 5 H 0.001425 0.027685 -0.031123 0.410027 0.567400 -0.028687 6 H -0.005905 -0.011522 -0.004456 0.402025 -0.028687 0.528450 7 H 0.005035 -0.017809 -0.003972 0.377832 -0.031369 -0.029992 8 C -0.109205 0.107901 0.094235 -0.109018 -0.021690 -0.009162 9 H 0.000251 0.029220 -0.051016 -0.017145 0.002458 0.000064 10 H 0.001143 -0.031480 0.035511 0.028683 0.000039 -0.000165 11 H -0.001196 -0.012185 -0.022224 -0.018899 -0.000108 0.002015 12 C -0.017591 0.044298 0.116435 -0.222128 -0.011959 0.020375 13 H 0.004237 0.018629 -0.036299 -0.007850 0.002095 -0.000018 14 H 0.003171 -0.013102 -0.026147 -0.013844 -0.000005 0.000064 15 H -0.012560 -0.000600 0.002899 0.017241 -0.000041 -0.000399 16 O -0.004948 0.164465 -0.027877 -0.018695 0.000082 -0.005635 17 H -0.031167 0.048562 -0.026818 0.018901 0.000041 -0.000391 18 H -0.014736 0.393410 -0.027356 0.015838 -0.000202 -0.000261 19 H 0.416230 -0.042217 -0.004385 0.008866 -0.000068 0.000048 20 H 0.447153 -0.070616 0.017525 -0.010301 -0.000041 0.000432 21 H 0.393313 -0.027396 0.009568 -0.001917 0.000021 -0.000026 7 8 9 10 11 12 1 C 0.005035 -0.109205 0.000251 0.001143 -0.001196 -0.017591 2 C -0.017809 0.107901 0.029220 -0.031480 -0.012185 0.044298 3 C -0.003972 0.094235 -0.051016 0.035511 -0.022224 0.116435 4 C 0.377832 -0.109018 -0.017145 0.028683 -0.018899 -0.222128 5 H -0.031369 -0.021690 0.002458 0.000039 -0.000108 -0.011959 6 H -0.029992 -0.009162 0.000064 -0.000165 0.002015 0.020375 7 H 0.580276 0.024583 0.000078 -0.000502 -0.000019 -0.011979 8 C 0.024583 5.484578 0.419610 0.360110 0.419984 -0.084736 9 H 0.000078 0.419610 0.572871 -0.031136 -0.029500 -0.013309 10 H -0.000502 0.360110 -0.031136 0.573001 -0.028552 -0.021746 11 H -0.000019 0.419984 -0.029500 -0.028552 0.527423 0.024268 12 C -0.011979 -0.084736 -0.013309 -0.021746 0.024268 5.434076 13 H 0.000128 -0.021950 0.002827 -0.000081 0.000212 0.419907 14 H 0.001849 0.023446 0.000101 -0.000038 -0.000401 0.402549 15 H -0.000058 -0.010551 -0.000049 0.000954 -0.000172 0.384571 16 O -0.000286 -0.049782 0.000817 0.001454 -0.008750 0.045710 17 H 0.000136 0.008189 0.000038 -0.000154 -0.000238 -0.011866 18 H -0.000233 -0.024557 -0.000004 0.002286 0.000588 -0.007792 19 H -0.000346 -0.000803 -0.000027 0.000023 0.000041 -0.011745 20 H -0.002186 -0.000532 0.000001 0.000017 0.000017 -0.003410 21 H 0.000145 0.002979 0.000019 -0.000025 -0.000036 0.001781 13 14 15 16 17 18 1 C 0.004237 0.003171 -0.012560 -0.004948 -0.031167 -0.014736 2 C 0.018629 -0.013102 -0.000600 0.164465 0.048562 0.393410 3 C -0.036299 -0.026147 0.002899 -0.027877 -0.026818 -0.027356 4 C -0.007850 -0.013844 0.017241 -0.018695 0.018901 0.015838 5 H 0.002095 -0.000005 -0.000041 0.000082 0.000041 -0.000202 6 H -0.000018 0.000064 -0.000399 -0.005635 -0.000391 -0.000261 7 H 0.000128 0.001849 -0.000058 -0.000286 0.000136 -0.000233 8 C -0.021950 0.023446 -0.010551 -0.049782 0.008189 -0.024557 9 H 0.002827 0.000101 -0.000049 0.000817 0.000038 -0.000004 10 H -0.000081 -0.000038 0.000954 0.001454 -0.000154 0.002286 11 H 0.000212 -0.000401 -0.000172 -0.008750 -0.000238 0.000588 12 C 0.419907 0.402549 0.384571 0.045710 -0.011866 -0.007792 13 H 0.557943 -0.028949 -0.029168 -0.000309 0.000035 -0.000188 14 H -0.028949 0.573430 -0.032894 -0.000482 -0.000001 -0.000461 15 H -0.029168 -0.032894 0.561015 -0.000098 -0.000029 0.001435 16 O -0.000309 -0.000482 -0.000098 8.205358 0.208544 -0.050086 17 H 0.000035 -0.000001 -0.000029 0.208544 0.523906 -0.007134 18 H -0.000188 -0.000461 0.001435 -0.050086 -0.007134 0.650938 19 H 0.000297 -0.002101 -0.000026 0.008993 0.000380 -0.003421 20 H -0.000100 -0.000356 0.000098 -0.001731 -0.001153 0.006963 21 H 0.000011 0.000142 -0.000102 -0.011625 0.007779 -0.009601 19 20 21 1 C 0.416230 0.447153 0.393313 2 C -0.042217 -0.070616 -0.027396 3 C -0.004385 0.017525 0.009568 4 C 0.008866 -0.010301 -0.001917 5 H -0.000068 -0.000041 0.000021 6 H 0.000048 0.000432 -0.000026 7 H -0.000346 -0.002186 0.000145 8 C -0.000803 -0.000532 0.002979 9 H -0.000027 0.000001 0.000019 10 H 0.000023 0.000017 -0.000025 11 H 0.000041 0.000017 -0.000036 12 C -0.011745 -0.003410 0.001781 13 H 0.000297 -0.000100 0.000011 14 H -0.002101 -0.000356 0.000142 15 H -0.000026 0.000098 -0.000102 16 O 0.008993 -0.001731 -0.011625 17 H 0.000380 -0.001153 0.007779 18 H -0.003421 0.006963 -0.009601 19 H 0.564976 -0.031320 -0.027317 20 H -0.031320 0.548783 -0.031200 21 H -0.027317 -0.031200 0.584739 Mulliken charges: 1 1 C -0.520571 2 C 0.188805 3 C 0.444914 4 C -0.469572 5 H 0.114020 6 H 0.143147 7 H 0.108689 8 C -0.503627 9 H 0.113832 10 H 0.110661 11 H 0.147732 12 C -0.475709 13 H 0.118589 14 H 0.114030 15 H 0.118535 16 O -0.455119 17 H 0.262438 18 H 0.074574 19 H 0.123923 20 H 0.131960 21 H 0.108749 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 -0.103715 8 C -0.131402 12 C -0.124556 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= 3.477062272988D+02 E-N=-1.422044563346D+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=1.53812876 B4=1.09313796 B5=1.09064075 B6=1.09245325 B7=1.54024394 B8=1.09312349 B9=1.0941598 B10=1.08970336 B11=1.53856417 B12=1.09270922 B13=1.09185488 B14=1.09420883 B15=1.4364254 B16=0.9627911 B17=1.09999779 B18=1.09115488 B19=1.09112868 B20=1.09442611 A1=115.86524578 A2=111.41233774 A3=109.98999546 A4=111.01526158 A5=111.93501843 A6=108.35177821 A7=110.29766602 A8=111.01939744 A9=111.25661928 A10=109.49795697 A11=109.98479772 A12=112.21617137 A13=111.45559015 A14=110.05211268 A15=108.58088796 A16=108.25678692 A17=111.79784376 A18=111.3800381 A19=109.80661468 D1=-61.85803584 D2=-176.17225868 D3=-56.46538235 D4=64.5935222 D5=178.00089916 D6=-178.23802239 D7=-58.87877839 D8=61.38274675 D9=59.69325952 D10=173.22129828 D11=-67.2957832 D12=54.08427104 D13=-121.87792069 D14=-51.54063678 D15=119.56289333 D16=-61.10219397 D17=60.88701622 D18=-179.77213877 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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,-0.1290138517,0.0178814745,-0.0221739473\C,0.0188266685,-0.01 40321385,1.4975213894\C,1.4733382948,-0.0251254546,2.0357371487\C,2.23 45808924,-1.278199018,1.570810879\H,3.2321464721,-1.2965947624,2.01743 72401\H,1.7110532348,-2.1871576171,1.8694918123\H,2.3630560665,-1.2986 285424,0.4861307999\C,1.4210070756,-0.0064714657,3.574978803\H,2.43259 4494,0.0178008294,3.988525318\H,0.8905850651,0.8786138302,3.9389323413 \H,0.910826488,-0.8874458099,3.9636346651\C,2.208791478,1.2375083764,1 .5540275678\H,3.1928943245,1.2990256991,2.0249528851\H,2.3635172318,1. 2380840084,0.4731914652\H,1.6596849332,2.1461278849,1.8189531379\O,-0. 6425851264,-1.1714617224,2.0325065541\H,-1.5417748059,-1.1969824948,1. 6893253976\H,-0.4609252574,0.886072545,1.9094009786\H,0.3189282024,0.9 142054473,-0.4541116957\H,0.324628022,-0.8602074358,-0.4844841375\H,-1 .1897513219,0.0274778816,-0.2914552692\\Version=ES64L-G16RevC.01\State =1-A\HF=-312.4003605\RMSD=3.445e-09\RMSF=1.108e-05\Dipole=-0.2605673,0 .3721081,-0.4047811\Quadrupole=2.6582041,-1.6361553,-1.0220488,-0.2429 45,1.407185,0.5787521\PG=C01 [X(C6H14O1)]\\@ The archive entry for this job was punched. ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 43 minutes 18.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 45.8 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 17:16:11 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-1704971/262357/Gau-303579.chk" ----------------------------- C6H14O 3,3-dimethyl-2-butanol ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1290138517,0.0178814745,-0.0221739473 C,0,0.0188266685,-0.0140321385,1.4975213894 C,0,1.4733382948,-0.0251254546,2.0357371487 C,0,2.2345808924,-1.278199018,1.570810879 H,0,3.2321464721,-1.2965947624,2.0174372401 H,0,1.7110532348,-2.1871576171,1.8694918123 H,0,2.3630560665,-1.2986285424,0.4861307999 C,0,1.4210070756,-0.0064714657,3.574978803 H,0,2.432594494,0.0178008294,3.988525318 H,0,0.8905850651,0.8786138302,3.9389323413 H,0,0.910826488,-0.8874458099,3.9636346651 C,0,2.208791478,1.2375083764,1.5540275678 H,0,3.1928943245,1.2990256991,2.0249528851 H,0,2.3635172318,1.2380840084,0.4731914652 H,0,1.6596849332,2.1461278849,1.8189531379 O,0,-0.6425851264,-1.1714617224,2.0325065541 H,0,-1.5417748059,-1.1969824948,1.6893253976 H,0,-0.4609252574,0.886072545,1.9094009786 H,0,0.3189282024,0.9142054473,-0.4541116957 H,0,0.324628022,-0.8602074358,-0.4844841375 H,0,-1.1897513219,0.0274778816,-0.2914552692 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) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0944 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) 1.5381 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5402 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5386 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0925 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0931 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0919 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(16,17) 0.9628 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 111.7978 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 111.38 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.8066 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 108.824 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 107.0546 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.8041 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) 111.4123 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.3518 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.498 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.1931 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.7158 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 108.6139 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.99 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.0153 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.935 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.1879 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.3393 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.2266 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 110.2977 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 111.0194 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 111.2566 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.747 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 108.4382 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.9611 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 109.9848 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 112.2162 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.4556 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.3956 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.5091 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 108.0802 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 108.5809 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -61.1022 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,16) 177.0199 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,18) 58.4607 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) -179.7721 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,16) 58.3499 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,18) -60.2092 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -61.858 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 178.0009 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 59.6933 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 61.4902 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) -58.6509 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,12) -176.9585 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,4) 177.6559 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,8) 57.5149 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,12) -60.7928 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) -176.1723 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,6) -56.4654 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,7) 64.5935 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) -56.5286 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,6) 63.1782 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,7) -175.7629 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,5) 62.4032 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,6) -177.89 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,7) -56.8311 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,9) -178.238 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,10) -58.8788 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,11) 61.3827 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,9) 60.2451 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,10) 179.6043 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,11) -60.1342 calculate D2E/DX2 analytically ! ! D37 D(12,3,8,9) -59.37 calculate D2E/DX2 analytically ! ! D38 D(12,3,8,10) 59.9893 calculate D2E/DX2 analytically ! ! D39 D(12,3,8,11) -179.7492 calculate D2E/DX2 analytically ! ! D40 D(2,3,12,13) 173.2213 calculate D2E/DX2 analytically ! ! D41 D(2,3,12,14) -67.2958 calculate D2E/DX2 analytically ! ! D42 D(2,3,12,15) 54.0843 calculate D2E/DX2 analytically ! ! D43 D(4,3,12,13) -64.2112 calculate D2E/DX2 analytically ! ! D44 D(4,3,12,14) 55.2718 calculate D2E/DX2 analytically ! ! D45 D(4,3,12,15) 176.6518 calculate D2E/DX2 analytically ! ! D46 D(8,3,12,13) 55.0769 calculate D2E/DX2 analytically ! ! D47 D(8,3,12,14) 174.5598 calculate D2E/DX2 analytically ! ! D48 D(8,3,12,15) -64.0602 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 2.234581 -1.278199 1.570811 5 1 0 3.232146 -1.296595 2.017437 6 1 0 1.711053 -2.187158 1.869492 7 1 0 2.363056 -1.298629 0.486131 8 6 0 1.421007 -0.006471 3.574979 9 1 0 2.432594 0.017801 3.988525 10 1 0 0.890585 0.878614 3.938932 11 1 0 0.910826 -0.887446 3.963635 12 6 0 2.208791 1.237508 1.554028 13 1 0 3.192894 1.299026 2.024953 14 1 0 2.363517 1.238084 0.473191 15 1 0 1.659685 2.146128 1.818953 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 0.318928 0.914205 -0.454112 20 1 0 0.324628 -0.860207 -0.484484 21 1 0 -1.189751 0.027478 -0.291455 --------------------------------------------------------------------- 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 3.131135 2.552069 1.538129 0.000000 5 H 4.145511 3.498672 2.170340 1.093138 0.000000 6 H 3.438960 2.779293 2.181405 1.090641 1.768817 7 H 2.863911 2.858061 2.194240 1.092453 1.760745 8 C 3.916972 2.506391 1.540244 2.509160 2.714881 9 H 4.758944 3.468773 2.176097 2.750303 2.500421 10 H 4.179809 2.741763 2.185978 3.473639 3.729153 11 H 4.217530 2.764097 2.185590 2.762358 3.056733 12 C 3.072008 2.522993 1.538564 2.515896 2.771946 13 H 4.106961 3.475199 2.170338 2.786879 2.595928 14 H 2.819041 2.848617 2.197650 2.748286 3.092541 15 H 3.334460 2.731671 2.189991 3.481105 3.790036 16 O 2.428993 1.436425 2.406497 2.915929 3.876781 17 H 2.530023 1.967648 3.253330 3.779088 4.786220 18 H 2.143572 1.099998 2.141873 3.473394 4.291210 19 H 1.091155 2.181870 2.900750 3.546361 4.413959 20 H 1.091129 2.176666 2.892821 2.836701 3.860532 21 H 1.094426 2.159357 3.537038 4.110825 5.161137 6 7 8 9 10 6 H 0.000000 7 H 1.768694 0.000000 8 C 2.783560 3.478233 0.000000 9 H 3.142096 3.742271 1.093123 0.000000 10 H 3.788761 4.339400 1.094160 1.766706 0.000000 11 H 2.591341 3.790920 1.089703 1.770838 1.766348 12 C 3.474996 2.756119 2.500467 2.732134 2.748499 13 H 3.791239 3.131200 2.691930 2.464794 3.023358 14 H 3.756014 2.536746 3.472510 3.721752 3.782870 15 H 4.333885 3.759986 2.788239 3.135954 2.586971 16 O 2.568623 3.382503 2.827514 3.833678 3.191846 17 H 3.404967 4.087262 3.708245 4.749487 3.909630 18 H 3.763486 3.843629 2.666918 3.667303 2.438367 19 H 4.117718 3.155812 4.277358 5.000815 4.430225 20 H 3.037133 2.299890 4.290705 5.022174 4.786483 21 H 4.241341 3.871129 4.665461 5.607113 4.790450 11 12 13 14 15 11 H 0.000000 12 C 3.465018 0.000000 13 H 3.707692 1.092709 0.000000 14 H 4.337209 1.091855 1.760552 0.000000 15 H 3.789857 1.094209 1.763732 1.769463 0.000000 16 O 2.494596 3.763300 4.562266 4.156203 4.043817 17 H 3.359099 4.473455 5.362816 4.760235 4.630608 18 H 3.040879 2.716097 3.678897 3.188116 2.468382 19 H 4.807575 2.776460 3.814909 2.268289 2.912402 20 H 4.486662 3.479370 4.380241 3.078480 4.015751 21 H 4.832732 4.052169 5.117633 3.830923 4.130592 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 3.384935 3.537464 2.489007 0.000000 20 H 2.714337 2.884844 3.065497 1.774682 0.000000 21 H 2.671637 2.355147 2.472274 1.757514 1.765953 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 -0.749481 0.027556 1.536996 5 1 0 -1.802281 0.042083 1.830854 6 1 0 -0.291274 -0.868838 1.956546 7 1 0 -0.272711 0.899426 1.990854 8 6 0 -1.412468 -1.153375 -0.575285 9 1 0 -2.467961 -1.085988 -0.299036 10 1 0 -1.353951 -1.168359 -1.667776 11 1 0 -1.018938 -2.099547 -0.204683 12 6 0 -1.239004 1.340962 -0.552277 13 1 0 -2.310210 1.373427 -0.339024 14 1 0 -0.790162 2.230493 -0.105710 15 1 0 -1.117248 1.407584 -1.637648 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 1.448665 2.021602 -0.404294 20 1 0 1.826683 1.123103 1.078709 21 1 0 2.783186 0.878118 -0.385420 --------------------------------------------------------------------- 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 347.7062272988 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-1704971/262357/Gau-303579.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. 32 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= 8.01D-14 5.40D-08. 1 vectors produced by pass 7 Test12= 1.07D-14 1.52D-09 XBig12= 9.03D-17 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 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 0.004530 0.001425 -0.005905 2 C 0.155576 5.128897 -0.081614 0.001092 0.027685 -0.011522 3 C 0.037598 -0.081614 5.560403 0.024199 -0.031123 -0.004456 4 C 0.004530 0.001092 0.024199 5.580135 0.410027 0.402024 5 H 0.001425 0.027685 -0.031123 0.410027 0.567400 -0.028687 6 H -0.005905 -0.011522 -0.004456 0.402024 -0.028687 0.528449 7 H 0.005035 -0.017809 -0.003972 0.377832 -0.031369 -0.029992 8 C -0.109205 0.107901 0.094235 -0.109018 -0.021690 -0.009162 9 H 0.000251 0.029220 -0.051016 -0.017145 0.002458 0.000064 10 H 0.001143 -0.031480 0.035511 0.028683 0.000039 -0.000165 11 H -0.001196 -0.012185 -0.022224 -0.018899 -0.000108 0.002015 12 C -0.017591 0.044298 0.116435 -0.222128 -0.011959 0.020375 13 H 0.004237 0.018629 -0.036298 -0.007850 0.002095 -0.000018 14 H 0.003171 -0.013102 -0.026147 -0.013844 -0.000005 0.000064 15 H -0.012560 -0.000600 0.002899 0.017241 -0.000041 -0.000399 16 O -0.004948 0.164465 -0.027877 -0.018695 0.000082 -0.005635 17 H -0.031167 0.048562 -0.026819 0.018901 0.000041 -0.000391 18 H -0.014736 0.393410 -0.027356 0.015838 -0.000202 -0.000261 19 H 0.416230 -0.042217 -0.004385 0.008866 -0.000068 0.000048 20 H 0.447153 -0.070616 0.017525 -0.010301 -0.000041 0.000432 21 H 0.393313 -0.027396 0.009567 -0.001917 0.000021 -0.000026 7 8 9 10 11 12 1 C 0.005035 -0.109205 0.000251 0.001143 -0.001196 -0.017591 2 C -0.017809 0.107901 0.029220 -0.031480 -0.012185 0.044298 3 C -0.003972 0.094235 -0.051016 0.035511 -0.022224 0.116435 4 C 0.377832 -0.109018 -0.017145 0.028683 -0.018899 -0.222128 5 H -0.031369 -0.021690 0.002458 0.000039 -0.000108 -0.011959 6 H -0.029992 -0.009162 0.000064 -0.000165 0.002015 0.020375 7 H 0.580276 0.024583 0.000078 -0.000502 -0.000019 -0.011979 8 C 0.024583 5.484579 0.419610 0.360110 0.419984 -0.084736 9 H 0.000078 0.419610 0.572871 -0.031136 -0.029500 -0.013309 10 H -0.000502 0.360110 -0.031136 0.573001 -0.028552 -0.021746 11 H -0.000019 0.419984 -0.029500 -0.028552 0.527423 0.024268 12 C -0.011979 -0.084736 -0.013309 -0.021746 0.024268 5.434076 13 H 0.000128 -0.021950 0.002827 -0.000081 0.000212 0.419907 14 H 0.001849 0.023446 0.000101 -0.000038 -0.000401 0.402549 15 H -0.000058 -0.010551 -0.000049 0.000954 -0.000172 0.384571 16 O -0.000286 -0.049782 0.000817 0.001454 -0.008750 0.045710 17 H 0.000136 0.008189 0.000038 -0.000154 -0.000238 -0.011866 18 H -0.000233 -0.024557 -0.000004 0.002286 0.000588 -0.007792 19 H -0.000346 -0.000803 -0.000027 0.000023 0.000041 -0.011745 20 H -0.002186 -0.000532 0.000001 0.000017 0.000017 -0.003410 21 H 0.000145 0.002979 0.000019 -0.000025 -0.000036 0.001781 13 14 15 16 17 18 1 C 0.004237 0.003171 -0.012560 -0.004948 -0.031167 -0.014736 2 C 0.018629 -0.013102 -0.000600 0.164465 0.048562 0.393410 3 C -0.036298 -0.026147 0.002899 -0.027877 -0.026819 -0.027356 4 C -0.007850 -0.013844 0.017241 -0.018695 0.018901 0.015838 5 H 0.002095 -0.000005 -0.000041 0.000082 0.000041 -0.000202 6 H -0.000018 0.000064 -0.000399 -0.005635 -0.000391 -0.000261 7 H 0.000128 0.001849 -0.000058 -0.000286 0.000136 -0.000233 8 C -0.021950 0.023446 -0.010551 -0.049782 0.008189 -0.024557 9 H 0.002827 0.000101 -0.000049 0.000817 0.000038 -0.000004 10 H -0.000081 -0.000038 0.000954 0.001454 -0.000154 0.002286 11 H 0.000212 -0.000401 -0.000172 -0.008750 -0.000238 0.000588 12 C 0.419907 0.402549 0.384571 0.045710 -0.011866 -0.007792 13 H 0.557943 -0.028949 -0.029168 -0.000309 0.000035 -0.000188 14 H -0.028949 0.573430 -0.032894 -0.000482 -0.000001 -0.000461 15 H -0.029168 -0.032894 0.561015 -0.000098 -0.000029 0.001435 16 O -0.000309 -0.000482 -0.000098 8.205358 0.208544 -0.050086 17 H 0.000035 -0.000001 -0.000029 0.208544 0.523906 -0.007134 18 H -0.000188 -0.000461 0.001435 -0.050086 -0.007134 0.650938 19 H 0.000297 -0.002101 -0.000026 0.008993 0.000380 -0.003421 20 H -0.000100 -0.000356 0.000098 -0.001731 -0.001153 0.006963 21 H 0.000011 0.000142 -0.000102 -0.011625 0.007779 -0.009601 19 20 21 1 C 0.416230 0.447153 0.393313 2 C -0.042217 -0.070616 -0.027396 3 C -0.004385 0.017525 0.009567 4 C 0.008866 -0.010301 -0.001917 5 H -0.000068 -0.000041 0.000021 6 H 0.000048 0.000432 -0.000026 7 H -0.000346 -0.002186 0.000145 8 C -0.000803 -0.000532 0.002979 9 H -0.000027 0.000001 0.000019 10 H 0.000023 0.000017 -0.000025 11 H 0.000041 0.000017 -0.000036 12 C -0.011745 -0.003410 0.001781 13 H 0.000297 -0.000100 0.000011 14 H -0.002101 -0.000356 0.000142 15 H -0.000026 0.000098 -0.000102 16 O 0.008993 -0.001731 -0.011625 17 H 0.000380 -0.001153 0.007779 18 H -0.003421 0.006963 -0.009601 19 H 0.564976 -0.031320 -0.027317 20 H -0.031320 0.548783 -0.031200 21 H -0.027317 -0.031200 0.584739 Mulliken charges: 1 1 C -0.520571 2 C 0.188805 3 C 0.444913 4 C -0.469572 5 H 0.114020 6 H 0.143147 7 H 0.108689 8 C -0.503627 9 H 0.113832 10 H 0.110661 11 H 0.147732 12 C -0.475709 13 H 0.118589 14 H 0.114030 15 H 0.118535 16 O -0.455119 17 H 0.262438 18 H 0.074574 19 H 0.123923 20 H 0.131960 21 H 0.108749 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 -0.103715 8 C -0.131402 12 C -0.124555 16 O -0.192680 APT charges: 1 1 C -0.005111 2 C 0.484677 3 C 0.095221 4 C 0.023131 5 H -0.021089 6 H 0.002764 7 H -0.024059 8 C 0.033266 9 H -0.028198 10 H -0.026723 11 H 0.004757 12 C 0.039387 13 H -0.017948 14 H -0.021671 15 H -0.023354 16 O -0.616206 17 H 0.230592 18 H -0.092818 19 H -0.001575 20 H -0.001259 21 H -0.033786 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 -0.019252 8 C -0.016898 12 C -0.023586 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= 3.477062272988D+02 E-N=-1.422044567559D+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 -0.0004 0.0002 3.4965 11.1511 Low frequencies --- 77.0604 201.6233 239.1695 Diagonal vibrational polarizability: 6.6262738 20.4775267 42.3637304 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 62.3522 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 -0.01 -0.14 -0.01 -0.02 0.02 0.00 0.03 0.00 -0.00 5 1 -0.01 0.00 -0.01 -0.02 0.37 -0.01 0.03 -0.05 0.02 6 1 -0.15 -0.24 -0.08 -0.32 -0.13 0.01 0.08 0.03 -0.01 7 1 0.12 -0.25 0.07 0.26 -0.14 0.02 -0.01 0.03 -0.01 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 -0.11 0.20 -0.11 -0.22 0.12 0.01 -0.21 0.09 0.01 11 1 -0.01 0.01 -0.25 0.15 -0.01 -0.16 0.08 -0.01 -0.12 12 6 0.05 0.05 0.10 0.02 -0.01 -0.02 0.02 0.00 -0.01 13 1 0.03 0.03 0.02 -0.04 -0.12 -0.29 0.01 -0.00 -0.07 14 1 0.02 -0.01 0.24 -0.18 -0.01 0.17 -0.00 -0.00 0.03 15 1 0.13 0.18 0.12 0.29 0.11 0.01 0.08 0.03 -0.00 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 0.01 -0.04 -0.46 -0.15 0.04 0.22 0.11 -0.05 -0.21 20 1 -0.10 0.32 -0.21 0.18 -0.17 0.01 -0.27 0.19 0.03 21 1 -0.00 -0.05 -0.09 -0.06 0.13 -0.20 0.04 -0.11 0.28 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 -- 13.7151 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 0.05 0.00 -0.02 -0.05 -0.02 0.02 -0.03 0.00 -0.00 5 1 0.06 -0.16 0.03 -0.05 0.04 -0.02 -0.04 0.42 -0.04 6 1 0.22 0.08 -0.03 -0.11 -0.06 0.01 -0.41 -0.20 -0.02 7 1 -0.07 0.09 -0.05 -0.01 -0.06 0.05 0.30 -0.21 0.05 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 -0.06 0.14 -0.07 0.37 -0.26 0.04 0.07 -0.02 -0.00 11 1 0.14 0.01 -0.20 -0.28 0.01 0.35 0.07 -0.00 0.01 12 6 -0.08 -0.00 0.02 0.03 0.01 0.02 -0.06 -0.01 0.02 13 1 -0.06 -0.02 0.16 0.02 0.00 -0.07 0.01 0.09 0.33 14 1 -0.05 0.02 -0.07 -0.00 -0.01 0.10 0.14 0.01 -0.22 15 1 -0.23 -0.03 0.00 0.13 0.06 0.03 -0.37 -0.16 -0.03 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 -0.10 0.03 0.28 -0.10 0.02 0.06 0.17 -0.02 -0.11 20 1 0.34 -0.28 -0.02 0.14 -0.06 -0.05 -0.01 0.08 -0.00 21 1 -0.04 0.09 -0.34 -0.05 0.08 -0.21 0.07 -0.13 0.09 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 -0.07 0.05 0.03 0.20 -0.02 -0.04 0.02 0.19 -0.00 5 1 -0.09 -0.05 -0.03 0.25 0.19 0.13 0.02 0.36 -0.01 6 1 -0.01 0.11 0.09 0.09 -0.13 -0.16 -0.04 0.26 0.22 7 1 -0.19 0.11 0.03 0.46 -0.14 -0.08 0.08 0.27 -0.21 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 0.20 -0.02 -0.01 0.20 -0.17 -0.00 0.18 0.08 -0.11 11 1 0.26 0.00 -0.02 -0.14 0.01 0.19 0.03 -0.04 -0.16 12 6 -0.06 0.01 0.06 -0.07 -0.01 -0.02 0.00 0.01 0.13 13 1 -0.13 -0.20 -0.24 -0.11 -0.19 -0.21 0.03 -0.01 0.29 14 1 -0.32 0.01 0.34 -0.28 0.01 0.15 0.06 -0.05 0.19 15 1 0.23 0.22 0.10 0.11 0.13 0.01 -0.14 0.14 0.13 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 0.24 -0.06 -0.25 0.00 0.00 0.00 -0.29 -0.06 -0.01 20 1 0.01 0.14 -0.07 -0.17 0.04 0.07 -0.20 0.02 0.01 21 1 0.10 -0.23 0.05 0.01 0.01 0.20 -0.10 0.17 0.05 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 -0.02 0.05 -0.01 0.04 -0.01 0.16 0.06 0.04 0.05 5 1 -0.02 0.08 -0.01 0.06 0.01 0.23 0.11 0.12 0.25 6 1 -0.02 0.09 0.06 0.06 -0.02 0.12 0.12 0.09 0.08 7 1 -0.02 0.09 -0.07 0.10 -0.02 0.14 0.17 0.08 -0.15 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 -0.10 0.10 -0.04 0.17 0.38 -0.10 0.09 -0.02 -0.09 11 1 -0.36 -0.01 -0.04 -0.07 0.01 -0.28 0.01 -0.11 -0.13 12 6 -0.17 -0.07 0.02 0.00 -0.11 -0.11 0.08 -0.00 0.00 13 1 -0.20 -0.34 -0.08 -0.02 -0.12 -0.21 0.07 0.23 -0.10 14 1 -0.41 -0.01 0.14 -0.07 0.03 -0.31 0.24 -0.11 0.04 15 1 -0.09 0.04 0.04 0.09 -0.40 -0.11 0.20 -0.02 0.01 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 0.28 -0.04 -0.06 -0.09 -0.02 -0.13 0.32 0.02 0.06 20 1 0.04 -0.02 0.02 0.04 0.19 -0.04 0.05 -0.19 0.02 21 1 0.13 -0.23 0.12 -0.04 0.05 -0.08 -0.03 -0.38 0.02 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 -0.01 0.05 -0.04 0.03 -0.00 -0.03 -0.02 0.00 0.23 5 1 -0.03 0.12 -0.10 0.11 -0.02 0.27 -0.03 0.01 0.20 6 1 -0.02 0.14 0.18 0.17 -0.01 -0.19 -0.05 -0.00 0.25 7 1 -0.05 0.16 -0.21 0.17 -0.03 -0.13 -0.04 -0.00 0.25 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 -0.25 -0.03 -0.05 -0.03 -0.17 -0.03 -0.02 -0.09 -0.06 11 1 -0.29 -0.18 -0.12 0.08 -0.02 0.03 -0.05 -0.11 -0.08 12 6 0.09 -0.15 0.08 -0.07 0.15 -0.05 -0.05 0.11 -0.04 13 1 0.10 -0.10 0.11 -0.06 0.28 -0.05 -0.06 0.20 -0.11 14 1 0.15 -0.22 0.18 0.04 0.08 -0.01 -0.01 0.10 -0.07 15 1 0.09 -0.04 0.09 -0.04 0.18 -0.05 0.00 0.07 -0.04 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 0.07 0.13 -0.04 -0.04 -0.02 -0.18 -0.01 0.11 0.17 20 1 0.25 0.27 -0.00 0.32 0.41 -0.01 -0.25 -0.19 0.02 21 1 0.08 0.17 -0.10 -0.00 0.06 -0.18 0.21 0.32 0.24 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 0.04 -0.01 0.10 -0.05 0.01 -0.01 0.05 0.05 -0.11 5 1 -0.03 -0.00 -0.16 0.03 -0.01 0.28 -0.02 -0.08 -0.36 6 1 -0.09 -0.01 0.24 0.09 0.01 -0.16 -0.07 -0.07 -0.24 7 1 -0.09 0.01 0.22 0.10 -0.02 -0.10 -0.09 -0.04 0.22 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 -0.23 -0.18 -0.07 0.05 -0.01 0.01 0.13 0.06 -0.00 11 1 -0.22 -0.19 -0.05 0.12 0.11 0.06 0.03 -0.09 -0.12 12 6 0.00 0.11 -0.06 -0.01 -0.05 0.03 0.04 0.03 0.08 13 1 0.03 -0.18 0.11 -0.01 0.11 -0.04 0.00 -0.17 -0.08 14 1 -0.19 0.20 -0.05 0.09 -0.10 0.03 -0.20 0.30 -0.23 15 1 -0.21 0.22 -0.08 0.08 -0.09 0.04 0.08 -0.38 0.06 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 -0.18 -0.23 -0.20 -0.50 -0.42 -0.24 -0.08 -0.03 0.02 20 1 0.14 0.16 -0.01 -0.04 0.20 -0.01 -0.09 -0.03 -0.00 21 1 -0.16 -0.15 -0.19 0.08 0.29 -0.04 0.06 0.10 0.06 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 0.04 -0.07 -0.09 0.00 0.07 -0.01 0.07 0.01 0.03 5 1 -0.01 0.13 -0.28 -0.00 -0.16 -0.01 -0.04 -0.02 -0.34 6 1 -0.07 0.07 0.33 -0.00 -0.10 -0.37 -0.14 -0.05 0.14 7 1 -0.07 0.11 -0.33 0.01 -0.12 0.35 -0.15 0.01 0.25 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 0.10 0.32 0.07 0.13 0.38 0.06 0.15 0.04 0.03 11 1 -0.20 -0.21 -0.18 -0.20 -0.26 -0.26 0.18 0.13 0.02 12 6 -0.10 0.10 -0.00 -0.02 -0.03 -0.06 -0.04 -0.04 0.02 13 1 -0.14 0.43 -0.24 0.02 0.10 0.12 -0.05 0.20 -0.09 14 1 0.09 0.07 -0.12 0.14 -0.26 0.23 0.15 -0.14 0.03 15 1 0.16 -0.09 0.01 -0.08 0.35 -0.04 0.13 -0.05 0.03 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 -0.07 -0.05 -0.02 -0.02 -0.01 0.00 0.09 -0.03 -0.14 20 1 -0.02 0.02 -0.00 -0.02 -0.01 -0.00 0.26 0.15 0.01 21 1 0.02 0.06 0.01 0.02 0.03 0.01 -0.21 -0.27 -0.24 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 -0.01 0.05 -0.00 0.08 0.01 0.03 0.04 -0.06 -0.01 5 1 0.01 -0.05 0.08 -0.03 -0.01 -0.36 -0.00 0.11 -0.17 6 1 0.03 -0.03 -0.22 -0.14 -0.05 0.15 -0.05 0.03 0.28 7 1 0.03 -0.05 0.13 -0.14 0.02 0.25 -0.07 0.08 -0.15 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 -0.33 -0.22 -0.09 -0.10 -0.18 -0.05 0.13 0.02 0.03 11 1 -0.24 -0.13 0.05 0.05 0.10 0.11 0.16 0.11 0.01 12 6 -0.05 -0.04 0.07 -0.05 -0.04 -0.00 0.02 -0.03 -0.08 13 1 -0.09 0.33 -0.19 -0.05 0.22 -0.05 0.07 -0.07 0.16 14 1 0.18 -0.09 -0.07 0.18 -0.19 0.07 0.02 -0.15 0.17 15 1 0.27 -0.27 0.09 0.11 0.03 0.02 -0.14 0.29 -0.07 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 -0.07 -0.05 -0.01 -0.18 -0.08 0.02 -0.25 -0.12 0.05 20 1 -0.13 -0.12 -0.03 -0.08 0.12 0.02 -0.37 -0.21 -0.06 21 1 -0.02 -0.02 0.00 0.19 0.34 0.11 0.14 0.21 0.14 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 0.04 0.01 -0.01 -0.02 -0.03 0.03 -0.06 -0.09 -0.03 5 1 0.00 -0.03 -0.13 0.00 0.06 0.12 0.01 0.21 0.18 6 1 -0.05 -0.03 0.01 0.03 0.04 0.13 0.17 0.12 0.15 7 1 -0.04 -0.00 0.11 0.00 0.02 -0.08 0.08 0.05 -0.42 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 -0.03 -0.17 -0.03 0.11 0.25 0.06 -0.01 -0.09 -0.02 11 1 0.11 0.14 0.11 -0.06 -0.14 -0.16 -0.02 -0.06 -0.07 12 6 -0.06 -0.02 -0.02 0.01 -0.01 0.05 -0.06 -0.08 -0.05 13 1 -0.05 0.19 -0.02 -0.01 -0.05 -0.06 -0.02 0.24 0.10 14 1 0.12 -0.14 0.06 -0.00 0.06 -0.07 0.21 -0.30 0.15 15 1 0.05 0.08 0.00 0.07 -0.18 0.04 0.14 0.22 -0.00 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 0.27 0.29 0.23 0.04 0.06 0.07 0.10 0.01 -0.07 20 1 -0.16 -0.44 -0.06 -0.11 -0.18 -0.04 0.18 0.10 0.03 21 1 -0.03 -0.26 0.16 0.03 -0.02 0.06 -0.10 -0.09 -0.09 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 0.07 -0.01 0.02 0.01 -0.04 0.00 -0.00 -0.00 5 1 0.01 -0.17 0.27 -0.01 -0.03 -0.15 0.00 -0.00 0.00 6 1 0.12 0.02 -0.30 -0.04 -0.05 -0.11 -0.01 0.01 0.03 7 1 0.21 -0.14 0.09 -0.02 0.03 -0.04 0.00 0.00 -0.01 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 0.20 -0.14 0.01 -0.13 -0.16 -0.06 -0.02 -0.01 -0.00 11 1 0.25 0.21 0.03 -0.09 0.05 0.16 -0.05 -0.03 -0.01 12 6 -0.08 0.04 0.02 0.03 0.00 -0.06 -0.00 -0.00 -0.00 13 1 -0.10 0.25 -0.15 0.06 -0.03 0.14 -0.00 -0.01 0.01 14 1 0.08 0.04 -0.13 -0.13 0.00 0.13 0.02 -0.03 0.02 15 1 0.11 0.02 0.03 -0.15 0.16 -0.06 0.01 -0.01 -0.00 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 -0.04 -0.02 0.00 0.06 0.02 -0.04 0.10 0.11 0.10 20 1 -0.06 -0.04 -0.01 0.05 -0.06 -0.01 0.03 -0.06 -0.05 21 1 0.02 0.02 0.01 -0.03 -0.04 -0.01 0.08 0.07 0.16 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 0.02 0.00 -0.10 -0.01 -0.01 0.01 -0.01 0.00 -0.06 5 1 0.15 -0.05 0.42 -0.01 0.04 -0.03 0.06 -0.02 0.21 6 1 -0.20 0.12 0.42 0.05 0.00 -0.04 -0.01 0.10 0.18 7 1 -0.16 -0.13 0.39 0.01 0.01 -0.04 -0.00 -0.11 0.16 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 0.07 0.14 -0.01 0.24 0.34 -0.01 0.14 0.11 -0.01 11 1 0.10 0.07 0.10 0.32 0.19 0.23 0.12 0.09 0.11 12 6 0.01 0.01 -0.00 0.03 -0.07 0.03 -0.04 0.06 -0.04 13 1 0.01 -0.03 0.01 -0.00 0.33 -0.14 0.02 -0.26 0.23 14 1 -0.01 -0.01 0.04 -0.21 0.18 -0.19 0.20 -0.19 0.19 15 1 -0.02 -0.05 -0.01 -0.15 0.32 0.02 0.24 -0.26 -0.01 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 -0.01 -0.06 -0.17 -0.07 -0.00 0.04 0.01 0.06 0.17 20 1 0.00 -0.16 0.03 -0.05 -0.01 -0.00 -0.07 0.16 -0.03 21 1 -0.07 -0.10 -0.09 0.01 -0.06 0.01 0.05 0.10 0.02 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 0.00 0.01 -0.00 0.00 0.00 -0.07 0.01 -0.03 -0.00 5 1 0.00 -0.04 0.00 0.10 -0.02 0.28 0.03 0.39 0.06 6 1 -0.03 0.01 0.04 -0.08 0.11 0.28 0.16 -0.01 -0.15 7 1 0.01 -0.02 0.03 -0.06 -0.12 0.24 -0.28 0.08 0.12 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 0.04 0.07 0.00 -0.16 -0.23 0.01 0.34 -0.01 0.00 11 1 0.08 0.04 0.04 -0.23 -0.13 -0.14 -0.24 -0.08 -0.00 12 6 0.01 -0.00 0.01 0.03 -0.07 0.02 0.00 0.01 0.03 13 1 -0.01 -0.00 -0.06 0.00 0.28 -0.13 -0.06 -0.16 -0.28 14 1 -0.00 0.03 -0.05 -0.20 0.16 -0.17 0.21 -0.06 -0.06 15 1 -0.04 0.05 0.00 -0.14 0.28 0.02 -0.21 0.06 -0.01 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 0.45 0.20 0.24 -0.02 0.06 0.19 0.16 0.03 -0.04 20 1 0.36 0.42 -0.07 -0.07 0.18 -0.02 -0.17 -0.00 0.02 21 1 0.11 0.45 0.20 0.02 0.01 0.01 -0.05 0.13 -0.21 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 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.00 0.01 -0.00 5 1 -0.04 0.07 -0.11 -0.07 0.10 -0.21 -0.00 -0.22 0.01 6 1 0.21 0.15 0.08 0.35 0.23 0.10 -0.12 0.00 0.11 7 1 0.13 -0.14 0.11 0.22 -0.22 0.17 0.13 -0.03 -0.07 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 0.16 -0.14 0.01 -0.33 0.37 -0.03 0.16 0.10 -0.00 11 1 0.04 -0.04 -0.16 -0.14 0.10 0.44 -0.25 -0.05 0.11 12 6 0.04 0.02 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.02 13 1 -0.02 0.19 -0.24 -0.03 -0.11 -0.14 -0.02 -0.12 -0.05 14 1 -0.14 -0.12 0.42 0.14 -0.04 -0.04 0.14 0.01 -0.18 15 1 -0.41 -0.34 -0.07 -0.09 0.04 -0.00 0.04 0.16 0.02 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 -0.18 -0.03 0.05 -0.02 0.01 0.04 -0.10 -0.13 -0.29 20 1 0.22 0.01 -0.02 -0.06 0.03 0.00 0.44 -0.31 -0.00 21 1 0.07 -0.14 0.25 -0.02 -0.04 -0.04 0.14 0.07 0.39 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 0.01 -0.01 0.00 -0.04 -0.01 -0.02 -0.01 0.00 5 1 -0.01 -0.11 -0.02 0.04 0.51 0.09 -0.05 0.11 -0.13 6 1 -0.01 0.04 0.07 0.24 0.02 -0.19 0.24 0.14 0.04 7 1 0.12 -0.06 -0.01 -0.36 0.06 0.23 0.10 -0.13 0.12 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 -0.15 -0.11 0.00 -0.20 -0.07 0.00 0.16 0.03 0.00 11 1 0.19 0.03 -0.11 0.18 0.05 -0.06 -0.17 -0.05 0.03 12 6 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.03 13 1 -0.04 0.00 -0.21 0.01 -0.02 0.10 0.10 0.30 0.43 14 1 0.05 -0.06 0.07 0.00 0.04 -0.10 -0.40 0.14 0.09 15 1 -0.23 -0.01 -0.02 0.14 0.07 0.02 0.30 -0.12 0.01 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 0.36 -0.05 -0.42 -0.08 -0.07 -0.13 0.20 -0.01 -0.18 20 1 -0.08 -0.33 0.04 0.31 -0.15 -0.01 -0.04 -0.13 0.02 21 1 -0.01 0.44 -0.20 0.10 0.02 0.28 -0.01 0.21 -0.11 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 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.08 0.01 0.24 -0.02 0.00 0.00 -0.01 -0.00 0.00 6 1 -0.26 -0.22 -0.16 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.28 0.23 -0.13 0.00 0.01 0.00 0.01 0.01 0.01 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 -0.18 0.30 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.43 11 1 -0.15 0.06 0.35 0.00 -0.01 0.00 0.09 -0.19 0.08 12 6 0.02 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.03 -0.03 13 1 0.01 0.24 -0.04 -0.01 -0.00 0.01 0.40 -0.00 -0.09 14 1 -0.20 -0.04 0.30 0.00 0.00 0.00 -0.16 -0.30 -0.16 15 1 -0.16 -0.27 -0.04 0.01 -0.00 -0.04 -0.07 -0.02 0.55 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 0.04 -0.01 -0.05 -0.02 0.03 -0.01 -0.02 0.05 -0.02 20 1 0.04 -0.03 -0.00 -0.00 -0.00 -0.05 0.00 0.00 0.04 21 1 0.02 0.08 0.03 0.06 -0.01 -0.02 0.06 -0.01 -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 -0.00 -0.02 -0.00 0.00 0.02 -0.01 0.01 0.04 5 1 -0.28 0.00 0.07 0.21 -0.00 -0.05 0.54 -0.00 -0.14 6 1 0.08 -0.16 0.07 -0.06 0.12 -0.05 -0.16 0.31 -0.13 7 1 0.12 0.20 0.10 -0.10 -0.18 -0.09 -0.22 -0.40 -0.19 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 -0.04 -0.00 0.50 -0.00 0.00 0.06 -0.02 0.00 0.24 11 1 -0.10 0.23 -0.10 -0.01 0.03 -0.01 -0.04 0.10 -0.04 12 6 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 13 1 0.27 -0.00 -0.06 -0.03 0.00 0.01 0.15 -0.00 -0.03 14 1 -0.11 -0.21 -0.11 0.00 0.00 0.00 -0.06 -0.11 -0.06 15 1 -0.04 -0.02 0.36 0.00 0.00 -0.03 -0.03 -0.01 0.23 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 -0.02 0.06 -0.02 -0.13 0.34 -0.14 0.04 -0.11 0.04 20 1 -0.00 0.00 0.03 0.01 0.02 0.42 0.00 -0.01 -0.12 21 1 0.09 -0.02 -0.03 0.68 -0.13 -0.26 -0.25 0.05 0.09 49 50 51 A A A Frequencies -- 3071.2500 3076.1303 3079.6031 Red. masses -- 1.1011 1.0995 1.0993 Frc consts -- 6.1192 6.1298 6.1426 IR Inten -- 4.5312 13.9165 4.6399 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 0.01 0.01 0.00 -0.04 -0.02 -0.01 -0.06 -0.03 -0.01 5 1 -0.10 0.00 0.03 0.32 -0.01 -0.09 0.45 -0.01 -0.12 6 1 -0.01 0.02 -0.01 0.01 -0.04 0.01 0.02 -0.07 0.03 7 1 -0.05 -0.09 -0.04 0.15 0.29 0.15 0.20 0.38 0.19 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 0.02 -0.00 -0.57 -0.01 0.00 0.16 0.00 -0.00 -0.08 11 1 -0.04 0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 12 6 0.03 -0.01 -0.03 0.03 -0.01 -0.05 0.03 0.03 0.02 13 1 -0.33 0.00 0.06 -0.46 0.00 0.08 -0.19 0.01 0.05 14 1 0.05 0.08 0.03 0.09 0.15 0.07 -0.18 -0.34 -0.17 15 1 -0.03 -0.02 0.30 -0.05 -0.03 0.47 0.03 0.01 -0.16 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 -0.01 0.02 -0.01 0.07 -0.21 0.09 -0.12 0.35 -0.15 20 1 0.00 0.00 0.05 -0.02 -0.01 -0.27 0.02 0.00 0.19 21 1 -0.04 0.01 0.01 0.27 -0.05 -0.10 -0.28 0.05 0.11 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 -- 92.5664 50.9971 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 -0.03 -0.02 -0.00 -0.03 -0.01 -0.01 0.04 -0.08 0.01 5 1 0.28 -0.01 -0.08 0.23 -0.00 -0.06 -0.23 -0.01 0.06 6 1 -0.02 0.01 -0.01 0.04 -0.09 0.04 -0.36 0.70 -0.32 7 1 0.12 0.22 0.11 0.09 0.18 0.09 0.16 0.27 0.14 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 0.01 -0.00 -0.26 0.00 0.00 -0.03 -0.01 0.00 0.06 11 1 -0.03 0.05 -0.01 -0.02 0.04 -0.01 0.09 -0.20 0.08 12 6 -0.04 0.00 0.04 -0.06 -0.05 -0.03 -0.00 -0.00 -0.00 13 1 0.43 -0.01 -0.08 0.40 -0.02 -0.09 0.03 -0.00 -0.01 14 1 -0.03 -0.05 -0.02 0.30 0.58 0.30 0.03 0.06 0.03 15 1 0.03 0.02 -0.34 -0.03 -0.02 0.17 -0.00 -0.00 0.02 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 0.10 -0.31 0.13 -0.05 0.15 -0.07 -0.05 0.14 -0.06 20 1 -0.02 -0.01 -0.34 0.02 0.01 0.29 -0.00 -0.01 -0.08 21 1 0.33 -0.06 -0.12 -0.19 0.03 0.07 -0.02 0.00 0.01 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 0.00 -0.02 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.08 -0.00 0.02 0.00 -0.00 -0.00 6 1 -0.06 0.11 -0.05 -0.09 0.18 -0.09 0.00 -0.00 -0.00 7 1 0.06 0.11 0.05 0.03 0.06 0.03 -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 -0.00 0.00 0.01 0.02 -0.01 -0.20 -0.00 0.00 -0.00 11 1 0.01 -0.02 0.01 -0.33 0.78 -0.31 0.00 0.00 0.00 12 6 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 14 1 -0.05 -0.10 -0.05 -0.00 -0.01 -0.00 -0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 -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 0.20 -0.58 0.23 -0.01 0.02 -0.01 -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 -0.04 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 2.043954 4.706377 Vib (V=0) 1 0.322005D+01 0.507862 1.169397 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 0.000000518 0.000001594 0.000014867 5 1 0.000003996 -0.000006308 -0.000003439 6 1 0.000001198 0.000004307 -0.000000120 7 1 -0.000001714 0.000004711 -0.000006204 8 6 0.000006997 -0.000000881 0.000004638 9 1 0.000006011 0.000002707 0.000003196 10 1 0.000004077 -0.000000803 -0.000003113 11 1 0.000004235 0.000004996 -0.000001836 12 6 -0.000008253 -0.000006540 0.000012489 13 1 0.000008570 0.000006015 -0.000002831 14 1 -0.000000197 -0.000001969 -0.000004588 15 1 0.000003814 -0.000000761 -0.000001384 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 -0.000001321 0.000001194 -0.000005087 20 1 0.000003197 0.000005659 0.000005084 21 1 -0.000006376 0.000006825 -0.000003769 ------------------------------------------------------------------- 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 2.06198 0.00000 0.00000 0.00001 0.00001 2.06200 R3 2.06193 -0.00000 0.00000 -0.00001 -0.00001 2.06192 R4 2.06817 0.00001 0.00000 0.00002 0.00002 2.06819 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 2.90664 -0.00000 0.00000 -0.00001 -0.00001 2.90663 R9 2.91064 0.00000 0.00000 0.00001 0.00001 2.91065 R10 2.90746 -0.00000 0.00000 0.00001 0.00001 2.90747 R11 2.06573 0.00000 0.00000 0.00000 0.00000 2.06574 R12 2.06101 -0.00000 0.00000 -0.00001 -0.00001 2.06100 R13 2.06444 0.00001 0.00000 0.00002 0.00002 2.06446 R14 2.06570 0.00001 0.00000 0.00001 0.00001 2.06572 R15 2.06766 -0.00000 0.00000 -0.00001 -0.00001 2.06765 R16 2.05924 -0.00001 0.00000 -0.00001 -0.00001 2.05923 R17 2.06492 0.00001 0.00000 0.00002 0.00002 2.06494 R18 2.06331 0.00000 0.00000 0.00001 0.00001 2.06332 R19 2.06776 -0.00000 0.00000 -0.00001 -0.00001 2.06775 R20 1.81941 -0.00002 0.00000 -0.00005 -0.00005 1.81936 A1 1.95124 0.00000 0.00000 0.00003 0.00003 1.95127 A2 1.94395 -0.00001 0.00000 -0.00001 -0.00001 1.94393 A3 1.91649 0.00001 0.00000 0.00005 0.00005 1.91653 A4 1.89934 -0.00000 0.00000 -0.00006 -0.00006 1.89928 A5 1.86845 -0.00001 0.00000 -0.00008 -0.00008 1.86837 A6 1.88154 0.00000 0.00000 0.00007 0.00007 1.88161 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 1.94451 -0.00000 0.00000 0.00003 0.00003 1.94454 A14 1.89110 0.00001 0.00000 0.00013 0.00013 1.89122 A15 1.91110 -0.00001 0.00000 -0.00006 -0.00006 1.91104 A16 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A17 1.91490 0.00000 0.00000 -0.00002 -0.00002 1.91488 A18 1.89567 -0.00001 0.00000 -0.00007 -0.00007 1.89560 A19 1.91969 0.00001 0.00000 0.00009 0.00009 1.91978 A20 1.93758 -0.00000 0.00000 -0.00001 -0.00001 1.93757 A21 1.95363 -0.00001 0.00000 -0.00007 -0.00007 1.95357 A22 1.88824 -0.00000 0.00000 -0.00001 -0.00001 1.88823 A23 1.87342 -0.00000 0.00000 -0.00002 -0.00002 1.87340 A24 1.88891 0.00000 0.00000 0.00002 0.00002 1.88893 A25 1.92506 0.00000 0.00000 -0.00001 -0.00001 1.92505 A26 1.93765 -0.00000 0.00000 -0.00002 -0.00002 1.93763 A27 1.94179 0.00000 0.00000 0.00003 0.00003 1.94182 A28 1.88054 -0.00000 0.00000 -0.00001 -0.00001 1.88053 A29 1.89260 -0.00000 0.00000 0.00001 0.00001 1.89262 A30 1.88428 0.00000 0.00000 0.00000 0.00000 1.88428 A31 1.91960 0.00001 0.00000 0.00008 0.00008 1.91968 A32 1.95854 -0.00000 0.00000 -0.00002 -0.00002 1.95852 A33 1.94527 0.00000 0.00000 0.00001 0.00001 1.94528 A34 1.87441 -0.00000 0.00000 -0.00004 -0.00004 1.87437 A35 1.87639 -0.00001 0.00000 -0.00002 -0.00002 1.87637 A36 1.88636 0.00000 0.00000 -0.00002 -0.00002 1.88634 A37 1.89509 0.00000 0.00000 0.00001 0.00001 1.89510 D1 -1.06643 0.00000 0.00000 0.00009 0.00009 -1.06635 D2 3.08958 -0.00001 0.00000 0.00001 0.00001 3.08959 D3 1.02033 0.00000 0.00000 0.00015 0.00015 1.02048 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 -3.13762 0.00000 0.00000 0.00014 0.00014 -3.13748 D8 1.01840 -0.00000 0.00000 0.00006 0.00006 1.01846 D9 -1.05085 0.00000 0.00000 0.00020 0.00020 -1.05065 D10 -1.07963 0.00000 0.00000 0.00042 0.00042 -1.07920 D11 3.10670 -0.00000 0.00000 0.00032 0.00032 3.10702 D12 1.04184 0.00000 0.00000 0.00037 0.00037 1.04221 D13 1.07321 0.00000 0.00000 0.00045 0.00045 1.07366 D14 -1.02365 -0.00000 0.00000 0.00035 0.00035 -1.02330 D15 -3.08851 0.00000 0.00000 0.00040 0.00040 -3.08811 D16 3.10068 0.00000 0.00000 0.00040 0.00040 3.10108 D17 1.00382 -0.00000 0.00000 0.00030 0.00030 1.00412 D18 -1.06103 0.00000 0.00000 0.00034 0.00034 -1.06069 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 -3.07479 -0.00001 0.00000 0.00010 0.00010 -3.07469 D23 -0.98551 -0.00000 0.00000 0.00014 0.00014 -0.98537 D24 1.12737 -0.00001 0.00000 0.00011 0.00011 1.12748 D25 -0.98661 0.00001 0.00000 0.00027 0.00027 -0.98634 D26 1.10267 0.00001 0.00000 0.00031 0.00031 1.10298 D27 -3.06764 0.00001 0.00000 0.00028 0.00028 -3.06736 D28 1.08914 -0.00000 0.00000 0.00017 0.00017 1.08931 D29 -3.10477 0.00000 0.00000 0.00021 0.00021 -3.10455 D30 -0.99189 -0.00000 0.00000 0.00018 0.00018 -0.99171 D31 -3.11084 0.00000 0.00000 0.00032 0.00032 -3.11052 D32 -1.02763 0.00000 0.00000 0.00028 0.00028 -1.02735 D33 1.07133 0.00000 0.00000 0.00029 0.00029 1.07162 D34 1.05147 -0.00000 0.00000 0.00020 0.00020 1.05168 D35 3.13469 -0.00000 0.00000 0.00017 0.00017 3.13486 D36 -1.04954 -0.00000 0.00000 0.00018 0.00018 -1.04936 D37 -1.03620 0.00000 0.00000 0.00028 0.00028 -1.03593 D38 1.04701 -0.00000 0.00000 0.00024 0.00024 1.04725 D39 -3.13722 -0.00000 0.00000 0.00025 0.00025 -3.13697 D40 3.02328 0.00000 0.00000 0.00026 0.00026 3.02355 D41 -1.17453 0.00001 0.00000 0.00026 0.00026 -1.17427 D42 0.94395 0.00000 0.00000 0.00023 0.00023 0.94418 D43 -1.12070 0.00000 0.00000 0.00024 0.00024 -1.12045 D44 0.96467 0.00000 0.00000 0.00024 0.00024 0.96491 D45 3.08316 -0.00000 0.00000 0.00021 0.00021 3.08337 D46 0.96127 -0.00000 0.00000 0.00019 0.00019 0.96146 D47 3.04664 -0.00000 0.00000 0.00019 0.00019 3.04683 D48 -1.11806 -0.00001 0.00000 0.00016 0.00016 -1.11791 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) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0944 -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) 1.5381 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5402 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5386 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0931 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0906 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0925 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0931 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0942 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0927 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0942 -DE/DX = 0.0 ! ! R20 R(16,17) 0.9628 -DE/DX = 0.0 ! ! A1 A(2,1,19) 111.7978 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.38 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.8066 -DE/DX = 0.0 ! ! A4 A(19,1,20) 108.824 -DE/DX = 0.0 ! ! A5 A(19,1,21) 107.0546 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.8041 -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) 111.4123 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.3518 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.498 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.1931 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.7158 -DE/DX = 0.0 ! ! A18 A(8,3,12) 108.6139 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.99 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0153 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.935 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1879 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3393 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2266 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.2977 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.0194 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.2566 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.747 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.4382 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9611 -DE/DX = 0.0 ! ! A31 A(3,12,13) 109.9848 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.2162 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.4556 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3956 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.5091 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.0802 -DE/DX = 0.0 ! ! A37 A(2,16,17) 108.5809 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -61.1022 -DE/DX = 0.0 ! ! D2 D(19,1,2,16) 177.0199 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 58.4607 -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) -179.7721 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) 58.3499 -DE/DX = 0.0 ! ! D9 D(21,1,2,18) -60.2092 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -61.858 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 178.0009 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 59.6933 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 61.4902 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) -58.6509 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -176.9585 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) 177.6559 -DE/DX = 0.0 ! ! D17 D(18,2,3,8) 57.5149 -DE/DX = 0.0 ! ! D18 D(18,2,3,12) -60.7928 -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) -176.1723 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -56.4654 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 64.5935 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -56.5286 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 63.1782 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -175.7629 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 62.4032 -DE/DX = 0.0 ! ! D29 D(12,3,4,6) -177.89 -DE/DX = 0.0 ! ! D30 D(12,3,4,7) -56.8311 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) -178.238 -DE/DX = 0.0 ! ! D32 D(2,3,8,10) -58.8788 -DE/DX = 0.0 ! ! D33 D(2,3,8,11) 61.3827 -DE/DX = 0.0 ! ! D34 D(4,3,8,9) 60.2451 -DE/DX = 0.0 ! ! D35 D(4,3,8,10) 179.6043 -DE/DX = 0.0 ! ! D36 D(4,3,8,11) -60.1342 -DE/DX = 0.0 ! ! D37 D(12,3,8,9) -59.37 -DE/DX = 0.0 ! ! D38 D(12,3,8,10) 59.9893 -DE/DX = 0.0 ! ! D39 D(12,3,8,11) -179.7492 -DE/DX = 0.0 ! ! D40 D(2,3,12,13) 173.2213 -DE/DX = 0.0 ! ! D41 D(2,3,12,14) -67.2958 -DE/DX = 0.0 ! ! D42 D(2,3,12,15) 54.0843 -DE/DX = 0.0 ! ! D43 D(4,3,12,13) -64.2112 -DE/DX = 0.0 ! ! D44 D(4,3,12,14) 55.2718 -DE/DX = 0.0 ! ! D45 D(4,3,12,15) 176.6518 -DE/DX = 0.0 ! ! D46 D(8,3,12,13) 55.0769 -DE/DX = 0.0 ! ! D47 D(8,3,12,14) 174.5598 -DE/DX = 0.0 ! ! D48 D(8,3,12,15) -64.0602 -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 2.10658356 -0.60657759 -5.26039395 1 3.41718741 -1.39227098 -6.65044772 1 0.71435191 0.53572556 -6.26269446 1 3.19436131 0.63873871 -4.02434018 6 -0.50548709 -4.54445185 -5.65184936 1 0.86814790 -5.35860354 -6.96235196 1 -1.42893504 -6.10433983 -4.65725347 1 -1.93977157 -3.55110475 -6.74572444 6 2.82448178 -4.26577133 -2.31102094 1 4.11653269 -5.19264208 -3.62837224 1 3.95953474 -3.06347811 -1.07676802 1 1.95674914 -5.74014412 -1.14960984 8 -3.07359913 -0.44144960 -3.38905250 1 -4.31554111 0.25980495 -2.25941524 1 -2.05698033 -3.36806284 -1.00340763 1 1.17552110 -0.90955181 1.36934568 1 0.68231929 1.72389499 -0.64777219 1 -1.75666186 0.65017295 1.36100345 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-0-0\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,-0.1290138517,0.017 8814745,-0.0221739473\C,0.0188266685,-0.0140321385,1.4975213894\C,1.47 33382948,-0.0251254546,2.0357371487\C,2.2345808924,-1.278199018,1.5708 10879\H,3.2321464721,-1.2965947624,2.0174372401\H,1.7110532348,-2.1871 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THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 43 minutes 57.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 47.3 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 17:18:58 2025.