Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262355/Gau-302082.inp" -scrdir="/scratch/webmo-1704971/262355/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 302083. 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-1-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 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 O 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 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 1.09 B16 1.09 B17 1.5 B18 1.05 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 -120. D15 180. D16 180. D17 -60. D18 60. 19 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,18) 1.5 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) 1.09 estimate D2E/DX2 ! ! R7 R(2,17) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.54 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(18,19) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,18) 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(18,1,20) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,21) 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(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 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(1,18,19) 109.4712 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 60.0 estimate D2E/DX2 ! ! D4 D(20,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(20,1,2,16) 60.0 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 180.0 estimate D2E/DX2 ! ! D7 D(21,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(21,1,2,16) 180.0 estimate D2E/DX2 ! ! D9 D(21,1,2,17) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,18,19) 180.0 estimate D2E/DX2 ! ! D11 D(20,1,18,19) 60.0 estimate D2E/DX2 ! ! D12 D(21,1,18,19) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D16 D(16,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(16,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(16,2,3,12) -60.0 estimate D2E/DX2 ! ! D19 D(17,2,3,4) 60.0 estimate D2E/DX2 ! ! D20 D(17,2,3,8) -60.0 estimate D2E/DX2 ! ! D21 D(17,2,3,12) 180.0 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 1 0 -0.513831 0.889981 1.903333 17 1 0 -0.513831 -0.889981 1.903333 18 8 0 -1.414214 0.000000 -0.500000 19 1 0 -1.414214 0.000000 -1.550000 20 1 0 0.513831 0.889981 -0.363333 21 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 H 3.934374 3.462461 2.163046 1.090000 0.000000 6 H 3.317082 2.740870 2.163046 1.090000 1.779963 7 H 2.554754 2.740870 2.163046 1.090000 1.779963 8 C 3.875582 2.514809 1.540000 2.514809 2.740870 9 H 4.669429 3.462461 2.163046 2.740870 2.514809 10 H 4.162607 2.740870 2.163046 3.462461 3.737486 11 H 4.162607 2.740870 2.163046 2.740870 3.080996 12 C 2.948875 2.514809 1.540000 2.514809 2.740870 13 H 3.934374 3.462461 2.163046 2.740870 2.514809 14 H 2.554754 2.740870 2.163046 2.740870 3.080996 15 H 3.317082 2.740870 2.163046 3.462461 3.737486 16 H 2.163046 1.090000 2.163046 3.462461 4.294772 17 H 2.163046 1.090000 2.163046 2.740870 3.737486 18 O 1.500000 2.482257 3.838524 4.318086 5.357173 19 H 2.098214 3.398250 4.604212 4.902282 5.903287 20 H 1.090000 2.163046 2.740870 3.317082 4.122426 21 H 1.090000 2.163046 2.740870 2.554754 3.538097 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 3.462461 0.000000 9 H 3.080996 3.737486 1.090000 0.000000 10 H 3.737486 4.294772 1.090000 1.779963 0.000000 11 H 2.514809 3.737486 1.090000 1.779963 1.779963 12 C 3.462461 2.740870 2.514809 2.740870 2.740870 13 H 3.737486 3.080995 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 H 3.737486 3.737486 2.740870 3.737486 2.514809 17 H 2.514809 3.080996 2.740870 3.737486 3.080996 18 O 4.456796 3.922597 4.997012 5.918071 5.117353 19 H 5.100248 4.299333 5.888008 6.744262 6.053825 20 H 3.960606 2.835819 4.162607 4.828941 4.340783 21 H 2.835819 1.888280 4.162607 4.828941 4.691553 11 12 13 14 15 11 H 0.000000 12 C 3.462461 0.000000 13 H 3.737486 1.090000 0.000000 14 H 4.294772 1.090000 1.779963 0.000000 15 H 3.737486 1.090000 1.779963 1.779963 0.000000 16 H 3.080996 2.740870 3.737486 3.080996 2.514809 17 H 2.514809 3.462461 4.294772 3.737486 3.737486 18 O 5.117353 4.318086 5.357173 3.922597 4.456796 19 H 6.053825 4.902282 5.903287 4.299333 5.100248 20 H 4.691553 2.554754 3.538097 1.888280 2.835819 21 H 4.340783 3.317082 4.122426 2.835819 3.960606 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 O 2.716389 2.716389 0.000000 19 H 3.678079 3.678079 1.050000 0.000000 20 H 2.488748 3.059760 2.127933 2.432612 0.000000 21 H 3.059760 2.488748 2.127933 2.432612 1.779963 21 21 H 0.000000 Stoichiometry C6H14O Framework group CS[SG(C4H2O),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370920 0.849666 0.000000 2 6 0 0.169080 0.849666 0.000000 3 6 0 0.682414 -0.602260 0.000000 4 6 0 0.169080 -1.328223 1.257405 5 1 0 0.532414 -2.355885 1.257405 6 1 0 0.532414 -0.814392 2.147386 7 1 0 -0.920920 -1.328223 1.257405 8 6 0 2.222414 -0.602260 0.000000 9 1 0 2.585747 -1.629922 0.000000 10 1 0 2.585747 -0.088429 -0.889981 11 1 0 2.585747 -0.088429 0.889981 12 6 0 0.169080 -1.328223 -1.257405 13 1 0 0.532414 -2.355885 -1.257405 14 1 0 -0.920920 -1.328223 -1.257405 15 1 0 0.532414 -0.814392 -2.147386 16 1 0 0.532414 1.363497 -0.889981 17 1 0 0.532414 1.363497 0.889981 18 8 0 -1.870920 2.263880 0.000000 19 1 0 -2.920920 2.263880 0.000000 20 1 0 -1.734253 0.335835 -0.889981 21 1 0 -1.734253 0.335835 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1960245 1.4155125 1.4012459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 180 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 105 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 335.1125781041 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 168 105 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 168 105 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. Initial guess 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 of the initial guess is 1-A'. 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) = -312.381317003 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0050 ********************************************************************** 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 -- -19.12605 -10.21647 -10.18335 -10.16458 -10.15794 Alpha occ. eigenvalues -- -10.15792 -10.15701 -0.98331 -0.83462 -0.73100 Alpha occ. eigenvalues -- -0.69229 -0.69097 -0.62136 -0.53391 -0.49564 Alpha occ. eigenvalues -- -0.47729 -0.44749 -0.44694 -0.44279 -0.40836 Alpha occ. eigenvalues -- -0.39057 -0.37692 -0.37530 -0.36444 -0.34779 Alpha occ. eigenvalues -- -0.32437 -0.32429 -0.31214 -0.27541 Alpha virt. eigenvalues -- -0.00856 0.00448 0.02295 0.02404 0.03644 Alpha virt. eigenvalues -- 0.04584 0.04936 0.05983 0.06004 0.06614 Alpha virt. eigenvalues -- 0.07176 0.08998 0.09191 0.09519 0.10230 Alpha virt. eigenvalues -- 0.10727 0.11850 0.12388 0.13285 0.14305 Alpha virt. eigenvalues -- 0.14873 0.15320 0.15811 0.16923 0.17387 Alpha virt. eigenvalues -- 0.19429 0.19939 0.20248 0.21464 0.22340 Alpha virt. eigenvalues -- 0.22803 0.22946 0.23275 0.23758 0.24060 Alpha virt. eigenvalues -- 0.25201 0.25754 0.26623 0.26702 0.27353 Alpha virt. eigenvalues -- 0.27745 0.28914 0.30898 0.31177 0.31539 Alpha virt. eigenvalues -- 0.34397 0.36731 0.38246 0.39371 0.41368 Alpha virt. eigenvalues -- 0.41882 0.43750 0.43787 0.45125 0.48764 Alpha virt. eigenvalues -- 0.49526 0.49535 0.50976 0.51079 0.51727 Alpha virt. eigenvalues -- 0.55373 0.56138 0.58529 0.58602 0.59233 Alpha virt. eigenvalues -- 0.60113 0.62059 0.62904 0.63153 0.64296 Alpha virt. eigenvalues -- 0.64459 0.65806 0.66066 0.67903 0.70444 Alpha virt. eigenvalues -- 0.71305 0.71862 0.73024 0.73970 0.75794 Alpha virt. eigenvalues -- 0.76299 0.78988 0.80801 0.86308 0.86808 Alpha virt. eigenvalues -- 0.88193 0.88820 0.93797 0.95108 0.96650 Alpha virt. eigenvalues -- 1.02283 1.02311 1.04337 1.05863 1.06669 Alpha virt. eigenvalues -- 1.07950 1.08875 1.10810 1.11595 1.13848 Alpha virt. eigenvalues -- 1.16605 1.17733 1.19788 1.20611 1.21657 Alpha virt. eigenvalues -- 1.23239 1.23561 1.26469 1.28644 1.32381 Alpha virt. eigenvalues -- 1.32592 1.35137 1.35924 1.36368 1.38359 Alpha virt. eigenvalues -- 1.46175 1.46866 1.47766 1.48892 1.49963 Alpha virt. eigenvalues -- 1.53176 1.54167 1.56462 1.56816 1.58521 Alpha virt. eigenvalues -- 1.62920 1.71093 1.73585 1.74413 1.80377 Alpha virt. eigenvalues -- 1.86271 1.86684 1.88310 1.91617 1.93318 Alpha virt. eigenvalues -- 1.96150 1.98811 1.98879 2.02218 2.05212 Alpha virt. eigenvalues -- 2.08852 2.09264 2.12795 2.18617 2.20653 Alpha virt. eigenvalues -- 2.22146 2.24753 2.25381 2.28958 2.30275 Alpha virt. eigenvalues -- 2.31978 2.33154 2.33864 2.35737 2.36694 Alpha virt. eigenvalues -- 2.36942 2.40311 2.41061 2.42053 2.42107 Alpha virt. eigenvalues -- 2.42454 2.43944 2.45929 2.48206 2.50491 Alpha virt. eigenvalues -- 2.55498 2.62758 2.65509 2.67108 2.69010 Alpha virt. eigenvalues -- 2.72542 2.73124 2.76918 2.77814 2.79602 Alpha virt. eigenvalues -- 2.85292 2.89628 2.90254 2.92129 2.93550 Alpha virt. eigenvalues -- 2.96427 3.00932 3.16280 3.17220 3.20072 Alpha virt. eigenvalues -- 3.21076 3.25077 3.26263 3.27340 3.30835 Alpha virt. eigenvalues -- 3.32486 3.32974 3.36674 3.37582 3.48716 Alpha virt. eigenvalues -- 3.48951 3.53731 3.55356 3.55713 3.56345 Alpha virt. eigenvalues -- 3.61573 3.63879 3.65945 3.66225 3.69734 Alpha virt. eigenvalues -- 3.70504 3.70990 3.74282 3.75248 3.76596 Alpha virt. eigenvalues -- 3.78323 3.88688 3.92582 3.92720 3.99925 Alpha virt. eigenvalues -- 4.01573 4.09673 4.21174 4.24052 4.24306 Alpha virt. eigenvalues -- 4.25024 4.29640 4.31408 4.35043 4.36109 Alpha virt. eigenvalues -- 4.44031 4.51157 4.51300 4.53990 5.04406 Alpha virt. eigenvalues -- 5.28729 5.57664 6.87313 6.98908 7.01595 Alpha virt. eigenvalues -- 7.13833 7.36157 23.76432 23.92589 23.96193 Alpha virt. eigenvalues -- 24.04718 24.06808 24.09960 49.92602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993315 0.106847 0.181515 -0.056957 0.004623 -0.005452 2 C 0.106847 5.576525 -0.147552 0.016805 0.022947 -0.015480 3 C 0.181515 -0.147552 5.278198 0.155638 -0.012330 0.003501 4 C -0.056957 0.016805 0.155638 5.535069 0.410004 0.385989 5 H 0.004623 0.022947 -0.012330 0.410004 0.557778 -0.028838 6 H -0.005452 -0.015480 0.003501 0.385989 -0.028838 0.557667 7 H -0.006652 -0.008820 -0.032641 0.393509 -0.028674 -0.030372 8 C -0.102741 0.067916 0.053629 -0.082466 -0.024095 -0.011851 9 H 0.001818 0.026688 -0.015122 -0.017592 0.002358 -0.000211 10 H 0.000135 -0.023777 0.003162 0.032340 -0.000045 -0.000090 11 H 0.000135 -0.023777 0.003162 -0.030162 -0.000092 0.001780 12 C -0.056957 0.016805 0.155638 -0.306421 -0.020832 0.024095 13 H 0.004623 0.022947 -0.012330 -0.020832 0.002100 0.000070 14 H -0.006652 -0.008820 -0.032641 -0.005483 -0.000140 -0.000085 15 H -0.005452 -0.015480 0.003501 0.024095 0.000070 -0.000420 16 H -0.043361 0.406521 0.006663 0.016762 -0.000237 0.000116 17 H -0.043361 0.406521 0.006663 -0.020922 -0.000185 0.000674 18 O 0.233720 -0.071257 0.013105 -0.009399 0.000027 0.000152 19 H 0.016508 -0.011703 -0.002714 0.002475 -0.000004 -0.000010 20 H 0.435194 -0.059077 0.023164 -0.020937 -0.000279 0.000103 21 H 0.435194 -0.059077 0.023164 0.000124 0.000514 0.000367 7 8 9 10 11 12 1 C -0.006652 -0.102741 0.001818 0.000135 0.000135 -0.056957 2 C -0.008820 0.067916 0.026688 -0.023777 -0.023777 0.016805 3 C -0.032641 0.053629 -0.015122 0.003162 0.003162 0.155638 4 C 0.393509 -0.082466 -0.017592 0.032340 -0.030162 -0.306421 5 H -0.028674 -0.024095 0.002358 -0.000045 -0.000092 -0.020832 6 H -0.030372 -0.011851 -0.000211 -0.000090 0.001780 0.024095 7 H 0.591173 0.027763 0.000020 -0.000513 0.000039 -0.005483 8 C 0.027763 5.469011 0.395402 0.393107 0.393107 -0.082466 9 H 0.000020 0.395402 0.565974 -0.029558 -0.029558 -0.017592 10 H -0.000513 0.393107 -0.029558 0.561390 -0.028088 -0.030162 11 H 0.000039 0.393107 -0.029558 -0.028088 0.561390 0.032340 12 C -0.005483 -0.082466 -0.017592 -0.030162 0.032340 5.535069 13 H -0.000140 -0.024095 0.002358 -0.000092 -0.000045 0.410004 14 H 0.001383 0.027763 0.000020 0.000039 -0.000513 0.393509 15 H -0.000085 -0.011851 -0.000211 0.001780 -0.000090 0.385989 16 H -0.000197 -0.009235 -0.000025 0.002739 -0.000325 -0.020922 17 H -0.000690 -0.009235 -0.000025 -0.000325 0.002739 0.016762 18 O 0.000598 0.003052 0.000034 -0.000010 -0.000010 -0.009399 19 H 0.000036 -0.000605 -0.000001 0.000000 0.000000 0.002475 20 H -0.000518 0.000159 -0.000009 0.000041 -0.000011 0.000124 21 H -0.001168 0.000159 -0.000009 -0.000011 0.000041 -0.020937 13 14 15 16 17 18 1 C 0.004623 -0.006652 -0.005452 -0.043361 -0.043361 0.233720 2 C 0.022947 -0.008820 -0.015480 0.406521 0.406521 -0.071257 3 C -0.012330 -0.032641 0.003501 0.006663 0.006663 0.013105 4 C -0.020832 -0.005483 0.024095 0.016762 -0.020922 -0.009399 5 H 0.002100 -0.000140 0.000070 -0.000237 -0.000185 0.000027 6 H 0.000070 -0.000085 -0.000420 0.000116 0.000674 0.000152 7 H -0.000140 0.001383 -0.000085 -0.000197 -0.000690 0.000598 8 C -0.024095 0.027763 -0.011851 -0.009235 -0.009235 0.003052 9 H 0.002358 0.000020 -0.000211 -0.000025 -0.000025 0.000034 10 H -0.000092 0.000039 0.001780 0.002739 -0.000325 -0.000010 11 H -0.000045 -0.000513 -0.000090 -0.000325 0.002739 -0.000010 12 C 0.410004 0.393509 0.385989 -0.020922 0.016762 -0.009399 13 H 0.557778 -0.028674 -0.028838 -0.000185 -0.000237 0.000027 14 H -0.028674 0.591173 -0.030372 -0.000690 -0.000197 0.000598 15 H -0.028838 -0.030372 0.557667 0.000674 0.000116 0.000152 16 H -0.000185 -0.000690 0.000674 0.565698 -0.035239 0.001607 17 H -0.000237 -0.000197 0.000116 -0.035239 0.565698 0.001607 18 O 0.000027 0.000598 0.000152 0.001607 0.001607 8.151967 19 H -0.000004 0.000036 -0.000010 -0.000274 -0.000274 0.216420 20 H 0.000514 -0.001168 0.000367 -0.008547 0.006805 -0.038002 21 H -0.000279 -0.000518 0.000103 0.006805 -0.008547 -0.038002 19 20 21 1 C 0.016508 0.435194 0.435194 2 C -0.011703 -0.059077 -0.059077 3 C -0.002714 0.023164 0.023164 4 C 0.002475 -0.020937 0.000124 5 H -0.000004 -0.000279 0.000514 6 H -0.000010 0.000103 0.000367 7 H 0.000036 -0.000518 -0.001168 8 C -0.000605 0.000159 0.000159 9 H -0.000001 -0.000009 -0.000009 10 H 0.000000 0.000041 -0.000011 11 H 0.000000 -0.000011 0.000041 12 C 0.002475 0.000124 -0.020937 13 H -0.000004 0.000514 -0.000279 14 H 0.000036 -0.001168 -0.000518 15 H -0.000010 0.000367 0.000103 16 H -0.000274 -0.008547 0.006805 17 H -0.000274 0.006805 -0.008547 18 O 0.216420 -0.038002 -0.038002 19 H 0.535337 -0.005705 -0.005705 20 H -0.005705 0.627299 -0.060297 21 H -0.005705 -0.060297 0.627299 Mulliken charges: 1 1 C -0.086039 2 C -0.225702 3 C 0.344628 4 C -0.401641 5 H 0.115328 6 H 0.118294 7 H 0.101433 8 C -0.472429 9 H 0.115238 10 H 0.117937 11 H 0.117937 12 C -0.401641 13 H 0.115328 14 H 0.101433 15 H 0.118294 16 H 0.111651 17 H 0.111651 18 O -0.456986 19 H 0.253722 20 H 0.100781 21 H 0.100781 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115522 2 C -0.002400 3 C 0.344628 4 C -0.066585 8 C -0.121316 12 C -0.066585 18 O -0.203264 Electronic spatial extent (au): = 1008.0380 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6994 Y= -1.6392 Z= -0.0000 Tot= 1.7821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9322 YY= -53.7780 ZZ= -47.9000 XY= 0.1010 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9378 YY= -5.9079 ZZ= -0.0299 XY= 0.1010 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.2806 YYY= -9.7851 ZZZ= 0.0000 XYY= 1.9082 XXY= 14.0672 XXZ= 0.0000 XZZ= -0.7680 YZZ= 4.7694 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.0776 YYYY= -578.5083 ZZZZ= -252.4860 XXXY= 94.7571 XXXZ= -0.0000 YYYX= 151.4892 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -162.1549 XXZZ= -137.0482 YYZZ= -139.9968 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 53.8436 N-N= 3.351125781041D+02 E-N=-1.396662977034D+03 KE= 3.108133568628D+02 Symmetry A' KE= 2.586793590586D+02 Symmetry A" KE= 5.213399780422D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.034409816 -0.000000000 -0.004371611 2 6 0.004241901 0.000000000 -0.017436226 3 6 0.002197337 -0.000000000 0.002710392 4 6 -0.001891362 0.007773149 0.004113843 5 1 0.001923066 -0.003158672 -0.000920194 6 1 0.001611785 -0.003709743 -0.001242016 7 1 0.005702931 -0.004833444 0.001731412 8 6 -0.000653536 0.000000000 -0.011383638 9 1 0.000429335 -0.000000000 0.003875875 10 1 -0.000239833 0.000269656 0.004059111 11 1 -0.000239833 -0.000269656 0.004059111 12 6 -0.001891362 -0.007773149 0.004113843 13 1 0.001923066 0.003158672 -0.000920194 14 1 0.005702931 0.004833444 0.001731412 15 1 0.001611785 0.003709743 -0.001242016 16 1 -0.003556552 0.000085316 0.000673228 17 1 -0.003556552 -0.000085316 0.000673228 18 8 0.024209268 0.000000000 -0.047718438 19 1 0.004689784 -0.000000000 0.064979464 20 1 -0.003902171 -0.000804974 -0.003743293 21 1 -0.003902171 0.000804974 -0.003743293 ------------------------------------------------------------------- Cartesian Forces: Max 0.064979464 RMS 0.012119569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064977368 RMS 0.009419953 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 0.03840 0.04739 0.04739 0.04739 Eigenvalues --- 0.04896 0.05007 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05774 0.07655 Eigenvalues --- 0.10955 0.11701 0.13589 0.14387 0.14387 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21948 0.22065 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=-3.31368535D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.16695800 RMS(Int)= 0.00740465 Iteration 2 RMS(Cart)= 0.01160093 RMS(Int)= 0.00064166 Iteration 3 RMS(Cart)= 0.00003451 RMS(Int)= 0.00064130 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064130 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00540 0.00000 -0.01587 -0.01587 2.89430 R2 2.83459 -0.03300 0.00000 -0.08658 -0.08658 2.74800 R3 2.05980 -0.00125 0.00000 -0.00307 -0.00307 2.05674 R4 2.05980 -0.00125 0.00000 -0.00307 -0.00307 2.05674 R5 2.91018 0.01882 0.00000 0.05536 0.05536 2.96553 R6 2.05980 0.00197 0.00000 0.00484 0.00484 2.06464 R7 2.05980 0.00197 0.00000 0.00484 0.00484 2.06464 R8 2.91018 0.00544 0.00000 0.01601 0.01601 2.92619 R9 2.91018 0.00061 0.00000 0.00180 0.00180 2.91198 R10 2.91018 0.00544 0.00000 0.01601 0.01601 2.92619 R11 2.05980 0.00151 0.00000 0.00370 0.00370 2.06350 R12 2.05980 0.00186 0.00000 0.00456 0.00456 2.06436 R13 2.05980 -0.00173 0.00000 -0.00425 -0.00425 2.05555 R14 2.05980 0.00170 0.00000 0.00416 0.00416 2.06396 R15 2.05980 0.00169 0.00000 0.00414 0.00414 2.06395 R16 2.05980 0.00169 0.00000 0.00414 0.00414 2.06395 R17 2.05980 0.00151 0.00000 0.00370 0.00370 2.06350 R18 2.05980 -0.00173 0.00000 -0.00425 -0.00425 2.05555 R19 2.05980 0.00186 0.00000 0.00456 0.00456 2.06436 R20 1.98421 -0.06498 0.00000 -0.14087 -0.14087 1.84334 A1 1.91063 -0.01059 0.00000 -0.04303 -0.04269 1.86794 A2 1.91063 0.00658 0.00000 0.03611 0.03529 1.94592 A3 1.91063 0.00658 0.00000 0.03611 0.03529 1.94592 A4 1.91063 -0.00020 0.00000 -0.01609 -0.01561 1.89502 A5 1.91063 -0.00020 0.00000 -0.01609 -0.01561 1.89502 A6 1.91063 -0.00216 0.00000 0.00299 0.00157 1.91220 A7 1.91063 0.04048 0.00000 0.16329 0.16278 2.07341 A8 1.91063 -0.01219 0.00000 -0.04191 -0.04355 1.86709 A9 1.91063 -0.01219 0.00000 -0.04191 -0.04355 1.86709 A10 1.91063 -0.01051 0.00000 -0.02753 -0.02782 1.88281 A11 1.91063 -0.01051 0.00000 -0.02753 -0.02782 1.88281 A12 1.91063 0.00492 0.00000 -0.02440 -0.02710 1.88353 A13 1.91063 0.00543 0.00000 0.04890 0.04761 1.95824 A14 1.91063 -0.00648 0.00000 -0.04679 -0.04575 1.86488 A15 1.91063 0.00543 0.00000 0.04890 0.04761 1.95824 A16 1.91063 -0.00093 0.00000 -0.02511 -0.02469 1.88595 A17 1.91063 -0.00252 0.00000 -0.00078 -0.00322 1.90741 A18 1.91063 -0.00093 0.00000 -0.02511 -0.02469 1.88595 A19 1.91063 0.00228 0.00000 0.00817 0.00806 1.91869 A20 1.91063 0.00348 0.00000 0.01783 0.01744 1.92807 A21 1.91063 0.00900 0.00000 0.04555 0.04507 1.95570 A22 1.91063 -0.00376 0.00000 -0.02208 -0.02208 1.88856 A23 1.91063 -0.00606 0.00000 -0.03127 -0.03147 1.87916 A24 1.91063 -0.00494 0.00000 -0.01819 -0.01890 1.89173 A25 1.91063 0.00354 0.00000 0.01717 0.01700 1.92763 A26 1.91063 0.00386 0.00000 0.01870 0.01853 1.92916 A27 1.91063 0.00386 0.00000 0.01870 0.01853 1.92916 A28 1.91063 -0.00370 0.00000 -0.01791 -0.01807 1.89256 A29 1.91063 -0.00370 0.00000 -0.01791 -0.01807 1.89256 A30 1.91063 -0.00386 0.00000 -0.01875 -0.01893 1.89170 A31 1.91063 0.00228 0.00000 0.00817 0.00806 1.91869 A32 1.91063 0.00900 0.00000 0.04555 0.04507 1.95570 A33 1.91063 0.00348 0.00000 0.01783 0.01744 1.92807 A34 1.91063 -0.00606 0.00000 -0.03127 -0.03147 1.87916 A35 1.91063 -0.00376 0.00000 -0.02208 -0.02208 1.88856 A36 1.91063 -0.00494 0.00000 -0.01819 -0.01890 1.89173 A37 1.91063 -0.00931 0.00000 -0.04514 -0.04514 1.86549 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00445 0.00000 0.04061 0.03981 -1.00738 D3 1.04720 -0.00445 0.00000 -0.04061 -0.03981 1.00738 D4 -1.04720 -0.00270 0.00000 -0.02394 -0.02448 -1.07168 D5 1.04720 0.00175 0.00000 0.01667 0.01533 1.06253 D6 3.14159 -0.00716 0.00000 -0.06455 -0.06429 3.07730 D7 1.04720 0.00270 0.00000 0.02394 0.02448 1.07168 D8 3.14159 0.00716 0.00000 0.06455 0.06429 -3.07730 D9 -1.04720 -0.00175 0.00000 -0.01667 -0.01533 -1.06253 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.04720 -0.00145 0.00000 -0.00802 -0.00828 1.03891 D12 -1.04720 0.00145 0.00000 0.00802 0.00828 -1.03891 D13 -1.04720 -0.00178 0.00000 -0.02947 -0.03047 -1.07767 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 1.04720 0.00178 0.00000 0.02947 0.03047 1.07767 D16 -3.14159 -0.00521 0.00000 -0.06127 -0.06240 3.07919 D17 1.04720 -0.00342 0.00000 -0.03180 -0.03193 1.01527 D18 -1.04720 -0.00164 0.00000 -0.00233 -0.00146 -1.04866 D19 1.04720 0.00164 0.00000 0.00233 0.00146 1.04866 D20 -1.04720 0.00342 0.00000 0.03180 0.03193 -1.01527 D21 3.14159 0.00521 0.00000 0.06127 0.06240 -3.07919 D22 -3.14159 0.00534 0.00000 0.06233 0.06240 -3.07919 D23 -1.04720 0.00427 0.00000 0.05121 0.05104 -0.99616 D24 1.04720 0.00586 0.00000 0.06774 0.06789 1.11509 D25 -1.04720 0.00017 0.00000 0.01959 0.01942 -1.02778 D26 1.04720 -0.00091 0.00000 0.00846 0.00806 1.05525 D27 3.14159 0.00069 0.00000 0.02499 0.02491 -3.11669 D28 1.04720 -0.00309 0.00000 -0.02702 -0.02677 1.02043 D29 3.14159 -0.00417 0.00000 -0.03815 -0.03813 3.10346 D30 -1.04720 -0.00257 0.00000 -0.02162 -0.02128 -1.06848 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00003 0.00003 -1.04717 D33 1.04720 -0.00000 0.00000 -0.00003 -0.00003 1.04717 D34 1.04720 -0.00211 0.00000 -0.01585 -0.01620 1.03100 D35 3.14159 -0.00211 0.00000 -0.01582 -0.01617 3.12542 D36 -1.04720 -0.00212 0.00000 -0.01588 -0.01623 -1.06342 D37 -1.04720 0.00211 0.00000 0.01585 0.01620 -1.03100 D38 1.04720 0.00212 0.00000 0.01588 0.01623 1.06342 D39 -3.14159 0.00211 0.00000 0.01582 0.01617 -3.12542 D40 3.14159 -0.00534 0.00000 -0.06233 -0.06240 3.07919 D41 -1.04720 -0.00586 0.00000 -0.06774 -0.06789 -1.11509 D42 1.04720 -0.00427 0.00000 -0.05121 -0.05104 0.99616 D43 -1.04720 0.00309 0.00000 0.02702 0.02677 -1.02043 D44 1.04720 0.00257 0.00000 0.02162 0.02128 1.06848 D45 3.14159 0.00417 0.00000 0.03815 0.03813 -3.10346 D46 1.04720 -0.00017 0.00000 -0.01959 -0.01942 1.02778 D47 3.14159 -0.00069 0.00000 -0.02499 -0.02491 3.11669 D48 -1.04720 0.00091 0.00000 -0.00846 -0.00806 -1.05525 Item Value Threshold Converged? Maximum Force 0.064977 0.000450 NO RMS Force 0.009420 0.000300 NO Maximum Displacement 0.527442 0.001800 NO RMS Displacement 0.162149 0.001200 NO Predicted change in Energy=-1.894723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135835 0.000000 -0.096181 2 6 0 0.050725 -0.000000 1.424013 3 6 0 1.507779 -0.000000 2.006831 4 6 0 2.303042 -1.262879 1.593967 5 1 0 3.285990 -1.255818 2.069504 6 1 0 1.776973 -2.166251 1.911036 7 1 0 2.456999 -1.315093 0.518436 8 6 0 1.374780 -0.000000 3.542033 9 1 0 2.361433 -0.000000 4.010459 10 1 0 0.832198 0.885764 3.879542 11 1 0 0.832198 -0.885764 3.879542 12 6 0 2.303042 1.262879 1.593967 13 1 0 3.285990 1.255818 2.069504 14 1 0 2.456999 1.315093 0.518436 15 1 0 1.776973 2.166251 1.911036 16 1 0 -0.464345 0.883443 1.808617 17 1 0 -0.464345 -0.883443 1.808617 18 8 0 -1.567798 -0.000000 -0.349413 19 1 0 -1.684246 0.000000 -1.317891 20 1 0 0.296711 0.889149 -0.551027 21 1 0 0.296711 -0.889149 -0.551027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531599 0.000000 3 C 2.669106 1.569293 0.000000 4 C 3.224839 2.587794 1.548471 0.000000 5 H 4.239830 3.529968 2.177853 1.091958 0.000000 6 H 3.518579 2.812431 2.185014 1.092412 1.769502 7 H 2.971533 2.887853 2.201319 1.087749 1.759702 8 C 3.939360 2.497824 1.540952 2.500298 2.719953 9 H 4.806334 3.468295 2.177901 2.727216 2.489818 10 H 4.186651 2.724867 2.178999 3.464664 3.726085 11 H 4.186651 2.724867 2.178999 2.743984 3.071527 12 C 3.224839 2.587794 1.548471 2.525758 2.745206 13 H 4.239830 3.529968 2.177853 2.745206 2.511636 14 H 2.971533 2.887853 2.201319 2.797572 3.114903 15 H 3.518579 2.812431 2.185014 3.483707 3.743368 16 H 2.125240 1.092561 2.170030 3.508732 4.325449 17 H 2.125240 1.092561 2.170030 2.801513 3.777795 18 O 1.454181 2.400970 3.874411 4.511650 5.566641 19 H 1.972347 3.244713 4.608991 5.096297 6.144491 20 H 1.088378 2.179880 2.966463 3.641097 4.517062 21 H 1.088378 2.179880 2.966463 2.960749 3.992169 6 7 8 9 10 6 H 0.000000 7 H 1.768118 0.000000 8 C 2.741269 3.470274 0.000000 9 H 3.072754 3.732671 1.092203 0.000000 10 H 3.752654 4.333680 1.092193 1.772082 0.000000 11 H 2.531258 3.757837 1.092193 1.772082 1.771527 12 C 3.483707 2.797572 2.500298 2.727216 2.743984 13 H 3.743368 3.114903 2.719953 2.489818 3.071527 14 H 3.810712 2.630185 3.470274 3.732671 3.757837 15 H 4.332503 3.810712 2.741269 3.072754 2.531258 16 H 3.786110 3.877161 2.677234 3.689661 2.443309 17 H 2.584490 3.222598 2.677234 3.689661 3.016596 18 O 4.581459 4.322224 4.878741 5.869186 4.942532 19 H 5.205636 4.717147 5.742517 6.690204 5.842121 20 H 4.193852 3.266385 4.325038 5.085353 4.462813 21 H 3.143869 2.447860 4.325038 5.085353 4.802812 11 12 13 14 15 11 H 0.000000 12 C 3.464664 0.000000 13 H 3.726085 1.091958 0.000000 14 H 4.333680 1.087749 1.759702 0.000000 15 H 3.752654 1.092412 1.769502 1.768118 0.000000 16 H 3.016596 2.801513 3.777795 3.222598 2.584490 17 H 2.443309 3.508732 4.325449 3.877161 3.786110 18 O 4.942532 4.511650 5.566641 4.322224 4.581459 19 H 5.842121 5.096297 6.144491 4.717147 5.205636 20 H 4.802812 2.960749 3.992169 2.447860 3.143869 21 H 4.462813 3.641097 4.517062 3.266385 4.193852 16 17 18 19 20 16 H 0.000000 17 H 1.766887 0.000000 18 O 2.579763 2.579763 0.000000 19 H 3.470401 3.470401 0.975454 0.000000 20 H 2.479346 3.047820 2.075483 2.302794 0.000000 21 H 3.047820 2.479346 2.075483 2.302794 1.778298 21 21 H 0.000000 Stoichiometry C6H14O Framework group CS[SG(C4H2O),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390006 1.087041 0.000000 2 6 0 0.111842 0.786625 -0.000000 3 6 0 0.583373 -0.710152 -0.000000 4 6 0 0.111842 -1.472095 1.262879 5 1 0 0.512070 -2.488038 1.255818 6 1 0 0.467595 -0.971374 2.166251 7 1 0 -0.972225 -1.544689 1.315093 8 6 0 2.124230 -0.693043 -0.000000 9 1 0 2.517090 -1.712146 -0.000000 10 1 0 2.501609 -0.177395 -0.885764 11 1 0 2.501609 -0.177395 0.885764 12 6 0 0.111842 -1.472095 -1.262879 13 1 0 0.512070 -2.488038 -1.255818 14 1 0 -0.972225 -1.544689 -1.315093 15 1 0 0.467595 -0.971374 -2.166251 16 1 0 0.534111 1.271296 -0.883443 17 1 0 0.534111 1.271296 0.883443 18 8 0 -1.534774 2.533998 0.000000 19 1 0 -2.491745 2.722988 0.000000 20 1 0 -1.876108 0.689945 -0.889149 21 1 0 -1.876108 0.689945 0.889149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0883370 1.3595557 1.3403800 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 180 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 105 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 331.6687039259 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 168 105 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 168 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262355/Gau-302083.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998947 -0.000000 0.000000 0.045886 Ang= 5.26 deg. Initial guess 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') 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) = -312.394640040 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010198077 -0.000000000 0.006391720 2 6 0.008966275 0.000000000 -0.003676115 3 6 -0.000479953 0.000000000 -0.003274492 4 6 -0.006029336 0.005289106 0.002055202 5 1 0.000523944 -0.000741009 0.000282994 6 1 0.000441390 -0.001158678 -0.000480031 7 1 0.000296617 -0.000366526 -0.003149068 8 6 -0.000599867 0.000000000 -0.004006406 9 1 -0.000007615 -0.000000000 0.001194916 10 1 -0.000124014 -0.000021496 0.001565894 11 1 -0.000124014 0.000021496 0.001565894 12 6 -0.006029336 -0.005289106 0.002055202 13 1 0.000523944 0.000741009 0.000282994 14 1 0.000296617 0.000366526 -0.003149068 15 1 0.000441390 0.001158678 -0.000480031 16 1 -0.001882876 -0.000519561 0.001429772 17 1 -0.001882876 0.000519561 0.001429772 18 8 0.008274536 0.000000000 -0.009697461 19 1 -0.000359117 -0.000000000 0.012032641 20 1 0.003976182 0.002420703 -0.001187165 21 1 0.003976182 -0.002420703 -0.001187165 ------------------------------------------------------------------- Cartesian Forces: Max 0.012032641 RMS 0.003564626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012149801 RMS 0.002644636 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= -1.33D-02 DEPred=-1.89D-02 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0454D-01 1.1432D+00 Trust test= 7.03D-01 RLast= 3.81D-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 0.02953 0.04381 0.04845 0.05005 Eigenvalues --- 0.05231 0.05249 0.05358 0.05373 0.05525 Eigenvalues --- 0.05532 0.05572 0.05579 0.05765 0.09226 Eigenvalues --- 0.11055 0.12834 0.13415 0.14120 0.14734 Eigenvalues --- 0.15651 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16289 Eigenvalues --- 0.21696 0.24682 0.27998 0.28519 0.28519 Eigenvalues --- 0.28519 0.29915 0.32665 0.34719 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 --- 0.35295 0.38392 RFO step: Lambda=-2.83438931D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.05725. Iteration 1 RMS(Cart)= 0.03799838 RMS(Int)= 0.00026076 Iteration 2 RMS(Cart)= 0.00039665 RMS(Int)= 0.00006759 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006759 ClnCor: largest displacement from symmetrization is 4.72D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89430 -0.00699 0.00091 -0.02553 -0.02462 2.86968 R2 2.74800 -0.00820 0.00496 -0.03822 -0.03326 2.71474 R3 2.05674 0.00405 0.00018 0.01036 0.01054 2.06728 R4 2.05674 0.00405 0.00018 0.01036 0.01054 2.06728 R5 2.96553 -0.01215 -0.00317 -0.03046 -0.03363 2.93191 R6 2.06464 0.00097 -0.00028 0.00342 0.00314 2.06778 R7 2.06464 0.00097 -0.00028 0.00342 0.00314 2.06778 R8 2.92619 -0.00457 -0.00092 -0.01226 -0.01318 2.91301 R9 2.91198 0.00039 -0.00010 0.00159 0.00148 2.91346 R10 2.92619 -0.00457 -0.00092 -0.01226 -0.01318 2.91301 R11 2.06350 0.00059 -0.00021 0.00221 0.00200 2.06550 R12 2.06436 0.00061 -0.00026 0.00240 0.00213 2.06649 R13 2.05555 0.00317 0.00024 0.00780 0.00804 2.06359 R14 2.06396 0.00051 -0.00024 0.00206 0.00182 2.06578 R15 2.06395 0.00053 -0.00024 0.00212 0.00188 2.06582 R16 2.06395 0.00053 -0.00024 0.00212 0.00188 2.06582 R17 2.06350 0.00059 -0.00021 0.00221 0.00200 2.06550 R18 2.05555 0.00317 0.00024 0.00780 0.00804 2.06359 R19 2.06436 0.00061 -0.00026 0.00240 0.00213 2.06649 R20 1.84334 -0.01190 0.00807 -0.05174 -0.04368 1.79966 A1 1.86794 -0.00297 0.00244 -0.01595 -0.01349 1.85445 A2 1.94592 -0.00036 -0.00202 -0.00221 -0.00417 1.94175 A3 1.94592 -0.00036 -0.00202 -0.00221 -0.00417 1.94175 A4 1.89502 0.00235 0.00089 0.01718 0.01800 1.91302 A5 1.89502 0.00235 0.00089 0.01718 0.01800 1.91302 A6 1.91220 -0.00085 -0.00009 -0.01264 -0.01282 1.89938 A7 2.07341 -0.00964 -0.00932 -0.01314 -0.02236 2.05105 A8 1.86709 0.00314 0.00249 0.00621 0.00885 1.87594 A9 1.86709 0.00314 0.00249 0.00621 0.00885 1.87594 A10 1.88281 0.00306 0.00159 0.00839 0.01004 1.89285 A11 1.88281 0.00306 0.00159 0.00839 0.01004 1.89285 A12 1.88353 -0.00249 0.00155 -0.01772 -0.01606 1.86747 A13 1.95824 -0.00165 -0.00273 -0.01740 -0.02021 1.93803 A14 1.86488 0.00126 0.00262 0.00515 0.00795 1.87283 A15 1.95824 -0.00165 -0.00273 -0.01740 -0.02021 1.93803 A16 1.88595 0.00052 0.00141 0.01479 0.01615 1.90209 A17 1.90741 0.00116 0.00018 0.00267 0.00242 1.90983 A18 1.88595 0.00052 0.00141 0.01479 0.01615 1.90209 A19 1.91869 0.00071 -0.00046 0.00613 0.00565 1.92435 A20 1.92807 0.00147 -0.00100 0.01111 0.01011 1.93818 A21 1.95570 -0.00030 -0.00258 0.00496 0.00240 1.95810 A22 1.88856 -0.00097 0.00126 -0.00810 -0.00688 1.88168 A23 1.87916 -0.00019 0.00180 -0.00598 -0.00417 1.87499 A24 1.89173 -0.00080 0.00108 -0.00920 -0.00808 1.88365 A25 1.92763 0.00087 -0.00097 0.00739 0.00639 1.93402 A26 1.92916 0.00157 -0.00106 0.01230 0.01119 1.94036 A27 1.92916 0.00157 -0.00106 0.01230 0.01119 1.94036 A28 1.89256 -0.00131 0.00103 -0.01097 -0.00996 1.88260 A29 1.89256 -0.00131 0.00103 -0.01097 -0.00996 1.88260 A30 1.89170 -0.00154 0.00108 -0.01124 -0.01022 1.88148 A31 1.91869 0.00071 -0.00046 0.00613 0.00565 1.92435 A32 1.95570 -0.00030 -0.00258 0.00496 0.00240 1.95810 A33 1.92807 0.00147 -0.00100 0.01111 0.01011 1.93818 A34 1.87916 -0.00019 0.00180 -0.00598 -0.00417 1.87499 A35 1.88856 -0.00097 0.00126 -0.00810 -0.00688 1.88168 A36 1.89173 -0.00080 0.00108 -0.00920 -0.00808 1.88365 A37 1.86549 0.00330 0.00258 0.01174 0.01433 1.87982 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00738 -0.00008 -0.00228 0.00720 0.00496 -1.00243 D3 1.00738 0.00008 0.00228 -0.00720 -0.00496 1.00243 D4 -1.07168 0.00081 0.00140 0.00978 0.01120 -1.06048 D5 1.06253 0.00073 -0.00088 0.01698 0.01616 1.07869 D6 3.07730 0.00089 0.00368 0.00258 0.00624 3.08354 D7 1.07168 -0.00081 -0.00140 -0.00978 -0.01120 1.06048 D8 -3.07730 -0.00089 -0.00368 -0.00258 -0.00624 -3.08354 D9 -1.06253 -0.00073 0.00088 -0.01698 -0.01616 -1.07869 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03891 0.00083 0.00047 0.00223 0.00286 1.04177 D12 -1.03891 -0.00083 -0.00047 -0.00223 -0.00286 -1.04177 D13 -1.07767 0.00049 0.00174 0.01145 0.01310 -1.06457 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.07767 -0.00049 -0.00174 -0.01145 -0.01310 1.06457 D16 3.07919 0.00062 0.00357 0.00542 0.00893 3.08812 D17 1.01527 0.00013 0.00183 -0.00602 -0.00417 1.01110 D18 -1.04866 -0.00036 0.00008 -0.01747 -0.01727 -1.06593 D19 1.04866 0.00036 -0.00008 0.01747 0.01727 1.06593 D20 -1.01527 -0.00013 -0.00183 0.00602 0.00417 -1.01110 D21 -3.07919 -0.00062 -0.00357 -0.00542 -0.00893 -3.08812 D22 -3.07919 -0.00108 -0.00357 -0.00047 -0.00404 -3.08323 D23 -0.99616 -0.00092 -0.00292 0.00034 -0.00255 -0.99871 D24 1.11509 -0.00112 -0.00389 -0.00028 -0.00416 1.11093 D25 -1.02778 -0.00017 -0.00111 0.00507 0.00392 -1.02386 D26 1.05525 -0.00001 -0.00046 0.00588 0.00540 1.06065 D27 -3.11669 -0.00021 -0.00143 0.00526 0.00379 -3.11289 D28 1.02043 0.00137 0.00153 0.03251 0.03405 1.05448 D29 3.10346 0.00154 0.00218 0.03331 0.03553 3.13899 D30 -1.06848 0.00134 0.00122 0.03269 0.03393 -1.03455 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04717 -0.00006 -0.00000 -0.00095 -0.00097 -1.04814 D33 1.04717 0.00006 0.00000 0.00095 0.00097 1.04814 D34 1.03100 0.00097 0.00093 0.00963 0.01058 1.04158 D35 3.12542 0.00091 0.00093 0.00868 0.00962 3.13504 D36 -1.06342 0.00103 0.00093 0.01058 0.01155 -1.05187 D37 -1.03100 -0.00097 -0.00093 -0.00963 -0.01058 -1.04158 D38 1.06342 -0.00103 -0.00093 -0.01058 -0.01155 1.05187 D39 -3.12542 -0.00091 -0.00093 -0.00868 -0.00962 -3.13504 D40 3.07919 0.00108 0.00357 0.00047 0.00404 3.08323 D41 -1.11509 0.00112 0.00389 0.00028 0.00416 -1.11093 D42 0.99616 0.00092 0.00292 -0.00034 0.00255 0.99871 D43 -1.02043 -0.00137 -0.00153 -0.03251 -0.03405 -1.05448 D44 1.06848 -0.00134 -0.00122 -0.03269 -0.03393 1.03455 D45 -3.10346 -0.00154 -0.00218 -0.03331 -0.03553 -3.13899 D46 1.02778 0.00017 0.00111 -0.00507 -0.00392 1.02386 D47 3.11669 0.00021 0.00143 -0.00526 -0.00379 3.11289 D48 -1.05525 0.00001 0.00046 -0.00588 -0.00540 -1.06065 Item Value Threshold Converged? Maximum Force 0.012150 0.000450 NO RMS Force 0.002645 0.000300 NO Maximum Displacement 0.123234 0.001800 NO RMS Displacement 0.038140 0.001200 NO Predicted change in Energy=-1.470417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094441 0.000000 -0.074340 2 6 0 0.055667 -0.000000 1.436792 3 6 0 1.495773 -0.000000 2.014064 4 6 0 2.269056 -1.258269 1.572468 5 1 0 3.259937 -1.274738 2.033514 6 1 0 1.744000 -2.168435 1.875363 7 1 0 2.411095 -1.296504 0.490416 8 6 0 1.373780 -0.000000 3.550968 9 1 0 2.361686 -0.000000 4.019000 10 1 0 0.835270 0.883290 3.904330 11 1 0 0.835270 -0.883290 3.904330 12 6 0 2.269056 1.258269 1.572468 13 1 0 3.259937 1.274738 2.033514 14 1 0 2.411095 1.296504 0.490416 15 1 0 1.744000 2.168435 1.875363 16 1 0 -0.470853 0.879589 1.819448 17 1 0 -0.470853 -0.879589 1.819448 18 8 0 -1.506602 -0.000000 -0.338097 19 1 0 -1.624745 0.000000 -1.283081 20 1 0 0.361924 0.889643 -0.518191 21 1 0 0.361924 -0.889643 -0.518191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518569 0.000000 3 C 2.624922 1.551499 0.000000 4 C 3.143459 2.549654 1.541497 0.000000 5 H 4.161714 3.499768 2.176605 1.093014 0.000000 6 H 3.447219 2.782970 2.187000 1.093541 1.766854 7 H 2.877079 2.850366 2.200054 1.092004 1.761294 8 C 3.911334 2.491418 1.541738 2.509824 2.735912 9 H 4.773677 3.462011 2.183935 2.752696 2.524672 10 H 4.180237 2.734360 2.188508 3.475570 3.746471 11 H 4.180237 2.734360 2.188508 2.762956 3.087425 12 C 3.143459 2.549654 1.541497 2.516537 2.758719 13 H 4.161714 3.499768 2.176605 2.758719 2.549476 14 H 2.877079 2.850366 2.200054 2.778106 3.116563 15 H 3.447219 2.782970 2.187000 3.479904 3.765437 16 H 2.121744 1.094224 2.163139 3.484040 4.313438 17 H 2.121744 1.094224 2.163139 2.776959 3.757761 18 O 1.436581 2.364512 3.814042 4.414645 5.474431 19 H 1.950098 3.197107 4.539691 4.989898 6.040271 20 H 1.093955 2.169612 2.913656 3.552679 4.426536 21 H 1.093955 2.169612 2.913656 2.853750 3.880460 6 7 8 9 10 6 H 0.000000 7 H 1.767302 0.000000 8 C 2.765290 3.481942 0.000000 9 H 3.111081 3.759556 1.093166 0.000000 10 H 3.775649 4.346208 1.093187 1.767284 0.000000 11 H 2.567897 3.782694 1.093187 1.767284 1.766579 12 C 3.479904 2.778106 2.509824 2.752696 2.762956 13 H 3.765437 3.116563 2.735912 2.524672 3.087425 14 H 3.790633 2.593008 3.481942 3.759556 3.782694 15 H 4.336871 3.790633 2.765290 3.111081 2.567897 16 H 3.768177 3.848029 2.678527 3.692558 2.460224 17 H 2.563168 3.200901 2.678527 3.692558 3.026620 18 O 4.490872 4.209003 4.839569 5.826486 4.925724 19 H 5.101600 4.595021 5.688513 6.633528 5.808710 20 H 4.122023 3.161586 4.286417 5.037520 4.447784 21 H 3.045413 2.319897 4.286417 5.037520 4.788114 11 12 13 14 15 11 H 0.000000 12 C 3.475570 0.000000 13 H 3.746471 1.093014 0.000000 14 H 4.346208 1.092004 1.761294 0.000000 15 H 3.775649 1.093541 1.766854 1.767302 0.000000 16 H 3.026620 2.776959 3.757761 3.200901 2.563168 17 H 2.460224 3.484040 4.313438 3.848029 3.768177 18 O 4.925724 4.414645 5.474431 4.209003 4.490872 19 H 5.808710 4.989898 6.040271 4.595021 5.101600 20 H 4.788114 2.853750 3.880460 2.319897 3.045413 21 H 4.447784 3.552679 4.426536 3.161586 4.122023 16 17 18 19 20 16 H 0.000000 17 H 1.759178 0.000000 18 O 2.549795 2.549795 0.000000 19 H 3.425030 3.425030 0.952341 0.000000 20 H 2.481567 3.047664 2.077327 2.307244 0.000000 21 H 3.047664 2.481567 2.077327 2.307244 1.779286 21 21 H 0.000000 Stoichiometry C6H14O Framework group CS[SG(C4H2O),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387684 1.029207 -0.000000 2 6 0 0.111433 0.786924 -0.000000 3 6 0 0.599513 -0.685803 0.000000 4 6 0 0.111433 -1.430619 1.258269 5 1 0 0.510989 -2.447852 1.274738 6 1 0 0.445884 -0.925079 2.168435 7 1 0 -0.977282 -1.506188 1.296504 8 6 0 2.141002 -0.658072 0.000000 9 1 0 2.547714 -1.672763 0.000000 10 1 0 2.526649 -0.142191 -0.883290 11 1 0 2.526649 -0.142191 0.883290 12 6 0 0.111433 -1.430619 -1.258269 13 1 0 0.510989 -2.447852 -1.274738 14 1 0 -0.977282 -1.506188 -1.296504 15 1 0 0.445884 -0.925079 -2.168435 16 1 0 0.525587 1.289046 -0.879589 17 1 0 0.525587 1.289046 0.879589 18 8 0 -1.564546 2.454860 -0.000000 19 1 0 -2.500531 2.630599 -0.000000 20 1 0 -1.858625 0.600853 -0.889643 21 1 0 -1.858625 0.600853 0.889643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0936610 1.4005428 1.3786841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 180 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 105 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 334.1373863187 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 168 105 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 168 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262355/Gau-302083.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 -0.000000 0.000000 -0.008296 Ang= -0.95 deg. Initial guess 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') 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) = -312.395996617 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004064583 -0.000000000 0.002328539 2 6 0.004269032 0.000000000 0.001904457 3 6 -0.001547444 0.000000000 -0.001801838 4 6 -0.000832829 0.001185201 0.001417934 5 1 0.000294527 -0.000506897 0.000051067 6 1 0.000038134 -0.000117314 -0.000121209 7 1 0.000012343 0.000328883 -0.000213763 8 6 0.001348164 0.000000000 -0.001680042 9 1 0.000172061 -0.000000000 0.000308697 10 1 -0.000010120 0.000087005 -0.000148212 11 1 -0.000010120 -0.000087005 -0.000148212 12 6 -0.000832829 -0.001185201 0.001417934 13 1 0.000294527 0.000506897 0.000051067 14 1 0.000012343 -0.000328883 -0.000213763 15 1 0.000038134 0.000117314 -0.000121209 16 1 -0.001037283 -0.000383263 0.000303842 17 1 -0.001037283 0.000383263 0.000303842 18 8 0.003630114 -0.000000000 0.007924335 19 1 -0.003363783 0.000000000 -0.010660806 20 1 0.001313448 0.000288938 -0.000451329 21 1 0.001313448 -0.000288938 -0.000451329 ------------------------------------------------------------------- Cartesian Forces: Max 0.010660806 RMS 0.002074538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010994625 RMS 0.001286475 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= -1.36D-03 DEPred=-1.47D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.4853D-01 4.2915D-01 Trust test= 9.23D-01 RLast= 1.43D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.03028 0.04457 0.04808 0.04962 Eigenvalues --- 0.05253 0.05287 0.05305 0.05345 0.05411 Eigenvalues --- 0.05446 0.05504 0.05504 0.05659 0.09034 Eigenvalues --- 0.10911 0.12719 0.13360 0.14175 0.14480 Eigenvalues --- 0.14937 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16475 Eigenvalues --- 0.22550 0.24270 0.27656 0.28519 0.28519 Eigenvalues --- 0.28675 0.29656 0.31815 0.34599 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34983 0.51759 RFO step: Lambda=-5.69829260D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08132. Iteration 1 RMS(Cart)= 0.02182416 RMS(Int)= 0.00035926 Iteration 2 RMS(Cart)= 0.00037385 RMS(Int)= 0.00001455 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001455 ClnCor: largest displacement from symmetrization is 6.18D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86968 0.00142 0.00200 -0.00041 0.00160 2.87128 R2 2.71474 0.00024 0.00270 -0.00527 -0.00257 2.71218 R3 2.06728 0.00097 -0.00086 0.00434 0.00349 2.07076 R4 2.06728 0.00097 -0.00086 0.00434 0.00349 2.07076 R5 2.93191 -0.00139 0.00273 -0.01065 -0.00792 2.92399 R6 2.06778 0.00030 -0.00026 0.00129 0.00104 2.06882 R7 2.06778 0.00030 -0.00026 0.00129 0.00104 2.06882 R8 2.91301 -0.00130 0.00107 -0.00637 -0.00530 2.90770 R9 2.91346 -0.00178 -0.00012 -0.00500 -0.00512 2.90834 R10 2.91301 -0.00130 0.00107 -0.00637 -0.00530 2.90770 R11 2.06550 0.00030 -0.00016 0.00108 0.00091 2.06641 R12 2.06649 0.00005 -0.00017 0.00049 0.00032 2.06681 R13 2.06359 0.00020 -0.00065 0.00203 0.00137 2.06496 R14 2.06578 0.00029 -0.00015 0.00102 0.00088 2.06666 R15 2.06582 0.00003 -0.00015 0.00040 0.00025 2.06607 R16 2.06582 0.00003 -0.00015 0.00040 0.00025 2.06607 R17 2.06550 0.00030 -0.00016 0.00108 0.00091 2.06641 R18 2.06359 0.00020 -0.00065 0.00203 0.00137 2.06496 R19 2.06649 0.00005 -0.00017 0.00049 0.00032 2.06681 R20 1.79966 0.01099 0.00355 0.01591 0.01946 1.81912 A1 1.85445 0.00298 0.00110 0.01164 0.01272 1.86717 A2 1.94175 -0.00084 0.00034 -0.00495 -0.00468 1.93708 A3 1.94175 -0.00084 0.00034 -0.00495 -0.00468 1.93708 A4 1.91302 -0.00054 -0.00146 0.00541 0.00396 1.91698 A5 1.91302 -0.00054 -0.00146 0.00541 0.00396 1.91698 A6 1.89938 -0.00019 0.00104 -0.01165 -0.01065 1.88873 A7 2.05105 -0.00207 0.00182 -0.01023 -0.00840 2.04265 A8 1.87594 0.00051 -0.00072 0.00353 0.00283 1.87877 A9 1.87594 0.00051 -0.00072 0.00353 0.00283 1.87877 A10 1.89285 0.00097 -0.00082 0.00813 0.00731 1.90017 A11 1.89285 0.00097 -0.00082 0.00813 0.00731 1.90017 A12 1.86747 -0.00085 0.00131 -0.01420 -0.01290 1.85457 A13 1.93803 -0.00016 0.00164 -0.00187 -0.00022 1.93782 A14 1.87283 0.00067 -0.00065 0.00533 0.00466 1.87749 A15 1.93803 -0.00016 0.00164 -0.00187 -0.00022 1.93782 A16 1.90209 -0.00039 -0.00131 -0.00213 -0.00344 1.89865 A17 1.90983 0.00042 -0.00020 0.00264 0.00249 1.91231 A18 1.90209 -0.00039 -0.00131 -0.00213 -0.00344 1.89865 A19 1.92435 0.00074 -0.00046 0.00529 0.00483 1.92918 A20 1.93818 0.00017 -0.00082 0.00299 0.00216 1.94034 A21 1.95810 -0.00060 -0.00019 -0.00283 -0.00302 1.95507 A22 1.88168 -0.00036 0.00056 -0.00270 -0.00215 1.87953 A23 1.87499 -0.00009 0.00034 -0.00151 -0.00116 1.87382 A24 1.88365 0.00012 0.00066 -0.00152 -0.00086 1.88279 A25 1.93402 0.00039 -0.00052 0.00362 0.00310 1.93713 A26 1.94036 -0.00026 -0.00091 0.00071 -0.00020 1.94016 A27 1.94036 -0.00026 -0.00091 0.00071 -0.00020 1.94016 A28 1.88260 -0.00003 0.00081 -0.00189 -0.00108 1.88153 A29 1.88260 -0.00003 0.00081 -0.00189 -0.00108 1.88153 A30 1.88148 0.00020 0.00083 -0.00154 -0.00071 1.88078 A31 1.92435 0.00074 -0.00046 0.00529 0.00483 1.92918 A32 1.95810 -0.00060 -0.00019 -0.00283 -0.00302 1.95507 A33 1.93818 0.00017 -0.00082 0.00299 0.00216 1.94034 A34 1.87499 -0.00009 0.00034 -0.00151 -0.00116 1.87382 A35 1.88168 -0.00036 0.00056 -0.00270 -0.00215 1.87953 A36 1.88365 0.00012 0.00066 -0.00152 -0.00086 1.88279 A37 1.87982 0.00363 -0.00116 0.02168 0.02052 1.90034 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00243 0.00024 -0.00040 0.00648 0.00608 -0.99634 D3 1.00243 -0.00024 0.00040 -0.00648 -0.00608 0.99634 D4 -1.06048 0.00070 -0.00091 0.01089 0.00996 -1.05052 D5 1.07869 0.00094 -0.00131 0.01737 0.01604 1.09473 D6 3.08354 0.00046 -0.00051 0.00440 0.00387 3.08742 D7 1.06048 -0.00070 0.00091 -0.01089 -0.00996 1.05052 D8 -3.08354 -0.00046 0.00051 -0.00440 -0.00387 -3.08742 D9 -1.07869 -0.00094 0.00131 -0.01737 -0.01604 -1.09473 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.04177 -0.00044 -0.00023 -0.00383 -0.00411 1.03766 D12 -1.04177 0.00044 0.00023 0.00383 0.00411 -1.03766 D13 -1.06457 -0.00015 -0.00107 -0.00039 -0.00144 -1.06600 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.06457 0.00015 0.00107 0.00039 0.00144 1.06600 D16 3.08812 -0.00014 -0.00073 -0.00444 -0.00515 3.08297 D17 1.01110 0.00001 0.00034 -0.00406 -0.00371 1.00739 D18 -1.06593 0.00017 0.00140 -0.00367 -0.00228 -1.06820 D19 1.06593 -0.00017 -0.00140 0.00367 0.00228 1.06820 D20 -1.01110 -0.00001 -0.00034 0.00406 0.00371 -1.00739 D21 -3.08812 0.00014 0.00073 0.00444 0.00515 -3.08297 D22 -3.08323 -0.00012 0.00033 0.04434 0.04466 -3.03856 D23 -0.99871 0.00001 0.00021 0.04632 0.04653 -0.95219 D24 1.11093 -0.00013 0.00034 0.04451 0.04485 1.15578 D25 -1.02386 0.00036 -0.00032 0.04844 0.04812 -0.97574 D26 1.06065 0.00050 -0.00044 0.05041 0.04998 1.11064 D27 -3.11289 0.00036 -0.00031 0.04861 0.04831 -3.06459 D28 1.05448 -0.00010 -0.00277 0.04615 0.04337 1.09785 D29 3.13899 0.00004 -0.00289 0.04812 0.04523 -3.09896 D30 -1.03455 -0.00010 -0.00276 0.04632 0.04356 -0.99099 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04814 0.00005 0.00008 0.00050 0.00058 -1.04756 D33 1.04814 -0.00005 -0.00008 -0.00050 -0.00058 1.04756 D34 1.04158 0.00002 -0.00086 0.00035 -0.00051 1.04107 D35 3.13504 0.00007 -0.00078 0.00085 0.00007 3.13511 D36 -1.05187 -0.00002 -0.00094 -0.00015 -0.00109 -1.05296 D37 -1.04158 -0.00002 0.00086 -0.00035 0.00051 -1.04107 D38 1.05187 0.00002 0.00094 0.00015 0.00109 1.05296 D39 -3.13504 -0.00007 0.00078 -0.00085 -0.00007 -3.13511 D40 3.08323 0.00012 -0.00033 -0.04434 -0.04466 3.03856 D41 -1.11093 0.00013 -0.00034 -0.04451 -0.04485 -1.15578 D42 0.99871 -0.00001 -0.00021 -0.04632 -0.04653 0.95219 D43 -1.05448 0.00010 0.00277 -0.04615 -0.04337 -1.09785 D44 1.03455 0.00010 0.00276 -0.04632 -0.04356 0.99099 D45 -3.13899 -0.00004 0.00289 -0.04812 -0.04523 3.09896 D46 1.02386 -0.00036 0.00032 -0.04844 -0.04812 0.97574 D47 3.11289 -0.00036 0.00031 -0.04861 -0.04831 3.06459 D48 -1.06065 -0.00050 0.00044 -0.05041 -0.04998 -1.11064 Item Value Threshold Converged? Maximum Force 0.010995 0.000450 NO RMS Force 0.001286 0.000300 NO Maximum Displacement 0.077099 0.001800 NO RMS Displacement 0.021820 0.001200 NO Predicted change in Energy=-2.983045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094865 0.000000 -0.064565 2 6 0 0.052735 -0.000000 1.447663 3 6 0 1.492769 -0.000000 2.013760 4 6 0 2.260752 -1.257082 1.569332 5 1 0 3.238629 -1.301449 2.056697 6 1 0 1.715638 -2.167413 1.834564 7 1 0 2.433185 -1.271712 0.490392 8 6 0 1.388412 -0.000000 3.549244 9 1 0 2.380564 -0.000000 4.009308 10 1 0 0.853348 0.883168 3.908499 11 1 0 0.853348 -0.883168 3.908499 12 6 0 2.260752 1.257082 1.569332 13 1 0 3.238629 1.301449 2.056697 14 1 0 2.433185 1.271712 0.490392 15 1 0 1.715638 2.167413 1.834564 16 1 0 -0.479231 0.875810 1.833014 17 1 0 -0.479231 -0.875810 1.833014 18 8 0 -1.501740 -0.000000 -0.348403 19 1 0 -1.626974 0.000000 -1.302860 20 1 0 0.373215 0.887734 -0.504572 21 1 0 0.373215 -0.887734 -0.504572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519414 0.000000 3 C 2.615343 1.547309 0.000000 4 C 3.130305 2.543697 1.538691 0.000000 5 H 4.160013 3.494941 2.177990 1.093498 0.000000 6 H 3.403277 2.759097 2.186198 1.093709 1.765995 7 H 2.883794 2.863593 2.195970 1.092730 1.761516 8 C 3.906370 2.490116 1.539026 2.502256 2.710124 9 H 4.766989 3.461331 2.184122 2.747379 2.498546 10 H 4.179035 2.734352 2.186065 3.468884 3.727102 11 H 4.179035 2.734352 2.186065 2.755413 3.048557 12 C 3.130305 2.543697 1.538691 2.514164 2.782059 13 H 4.160013 3.494941 2.177990 2.782059 2.602899 14 H 2.883794 2.863593 2.195970 2.754749 3.118206 15 H 3.403277 2.759097 2.186198 3.477738 3.794977 16 H 2.124991 1.094772 2.165294 3.482278 4.314276 17 H 2.124991 1.094772 2.165294 2.778921 3.748825 18 O 1.435221 2.375341 3.814040 4.406167 5.472603 19 H 1.969957 3.222856 4.553325 4.994412 6.054296 20 H 1.095800 2.168409 2.895422 3.530454 4.423033 21 H 1.095800 2.168409 2.895422 2.828478 3.865470 6 7 8 9 10 6 H 0.000000 7 H 1.767471 0.000000 8 C 2.782963 3.473526 0.000000 9 H 3.141547 3.742030 1.093629 0.000000 10 H 3.788244 4.338531 1.093318 1.767070 0.000000 11 H 2.587284 3.785540 1.093318 1.767070 1.766336 12 C 3.477738 2.754749 2.502256 2.747379 2.755413 13 H 3.794977 3.118206 2.710124 2.498546 3.048557 14 H 3.761549 2.543424 3.473526 3.742030 3.785540 15 H 4.334826 3.761549 2.782963 3.141547 2.587284 16 H 3.752154 3.859618 2.683389 3.698881 2.466467 17 H 2.546702 3.231337 2.683389 3.698881 3.029424 18 O 4.451353 4.219534 4.852281 5.836260 4.944456 19 H 5.070914 4.617131 5.712746 6.654283 5.838686 20 H 4.075240 3.145892 4.272250 5.019226 4.439115 21 H 2.985169 2.319670 4.272250 5.019226 4.779311 11 12 13 14 15 11 H 0.000000 12 C 3.468884 0.000000 13 H 3.727102 1.093498 0.000000 14 H 4.338531 1.092730 1.761516 0.000000 15 H 3.788244 1.093709 1.765995 1.767471 0.000000 16 H 3.029424 2.778921 3.748825 3.231337 2.546702 17 H 2.466467 3.482278 4.314276 3.859618 3.752154 18 O 4.944456 4.406167 5.472603 4.219534 4.451353 19 H 5.838686 4.994412 6.054296 4.617131 5.070914 20 H 4.779311 2.828478 3.865470 2.319670 2.985169 21 H 4.439115 3.530454 4.423033 3.145892 4.075240 16 17 18 19 20 16 H 0.000000 17 H 1.751620 0.000000 18 O 2.563426 2.563426 0.000000 19 H 3.452255 3.452255 0.962638 0.000000 20 H 2.488195 3.049764 2.080364 2.329397 0.000000 21 H 3.049764 2.488195 2.080364 2.329397 1.775468 21 21 H 0.000000 Stoichiometry C6H14O Framework group CS[SG(C4H2O),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384056 1.020364 -0.000000 2 6 0 0.117760 0.789785 -0.000000 3 6 0 0.603770 -0.679215 0.000000 4 6 0 0.117760 -1.421581 1.257082 5 1 0 0.550585 -2.424793 1.301449 6 1 0 0.412583 -0.891887 2.167413 7 1 0 -0.969033 -1.534391 1.271712 8 6 0 2.142670 -0.659497 0.000000 9 1 0 2.547448 -1.675459 0.000000 10 1 0 2.530820 -0.145010 -0.883168 11 1 0 2.530820 -0.145010 0.883168 12 6 0 0.117760 -1.421581 -1.257082 13 1 0 0.550585 -2.424793 -1.301449 14 1 0 -0.969033 -1.534391 -1.271712 15 1 0 0.412583 -0.891887 -2.167413 16 1 0 0.531797 1.299743 -0.875810 17 1 0 0.531797 1.299743 0.875810 18 8 0 -1.590058 2.440725 -0.000000 19 1 0 -2.536179 2.618283 -0.000000 20 1 0 -1.849150 0.577202 -0.887734 21 1 0 -1.849150 0.577202 0.887734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1156098 1.4013304 1.3812443 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 180 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 105 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 334.3805258386 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 1.26D-05 NBF= 168 105 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 168 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262355/Gau-302083.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000000 0.000000 -0.002980 Ang= -0.34 deg. Initial guess 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') 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) = -312.396273119 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001629154 -0.000000000 -0.000932370 2 6 0.000019089 -0.000000000 0.000777939 3 6 -0.000470826 -0.000000000 -0.000060246 4 6 0.000330077 -0.000186140 -0.000077446 5 1 0.000051574 -0.000039364 -0.000131137 6 1 0.000034429 0.000049320 0.000087827 7 1 -0.000053317 -0.000023941 0.000164085 8 6 0.000210798 0.000000000 0.000139780 9 1 -0.000047115 0.000000000 -0.000144085 10 1 -0.000065713 0.000056193 -0.000037840 11 1 -0.000065713 -0.000056193 -0.000037840 12 6 0.000330077 0.000186140 -0.000077446 13 1 0.000051574 0.000039364 -0.000131137 14 1 -0.000053317 0.000023941 0.000164085 15 1 0.000034429 -0.000049320 0.000087827 16 1 -0.000105706 0.000158159 -0.000024644 17 1 -0.000105706 -0.000158159 -0.000024644 18 8 0.000904815 0.000000000 0.000181787 19 1 0.000215845 0.000000000 0.000037658 20 1 0.000206929 -0.000110477 0.000018924 21 1 0.000206929 0.000110477 0.000018924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629154 RMS 0.000307796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139121 RMS 0.000174867 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= -2.77D-04 DEPred=-2.98D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.4853D-01 6.0807D-01 Trust test= 9.27D-01 RLast= 2.03D-01 DXMaxT set to 6.08D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00289 Eigenvalues --- 0.00369 0.03042 0.04373 0.04822 0.04946 Eigenvalues --- 0.05144 0.05188 0.05312 0.05312 0.05408 Eigenvalues --- 0.05426 0.05470 0.05470 0.05639 0.08936 Eigenvalues --- 0.10955 0.12686 0.13425 0.14214 0.14271 Eigenvalues --- 0.14918 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.16072 0.16577 Eigenvalues --- 0.22128 0.23953 0.27068 0.28519 0.28531 Eigenvalues --- 0.28572 0.29558 0.32704 0.34657 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34825 Eigenvalues --- 0.35530 0.50895 RFO step: Lambda=-2.76958480D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04610. Iteration 1 RMS(Cart)= 0.00801935 RMS(Int)= 0.00005900 Iteration 2 RMS(Cart)= 0.00006129 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 6.52D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87128 0.00068 -0.00007 0.00208 0.00200 2.87328 R2 2.71218 -0.00114 0.00012 -0.00450 -0.00438 2.70780 R3 2.07076 -0.00001 -0.00016 0.00043 0.00027 2.07103 R4 2.07076 -0.00001 -0.00016 0.00043 0.00027 2.07103 R5 2.92399 0.00025 0.00036 0.00005 0.00041 2.92441 R6 2.06882 0.00017 -0.00005 0.00063 0.00059 2.06941 R7 2.06882 0.00017 -0.00005 0.00063 0.00059 2.06941 R8 2.90770 0.00033 0.00024 0.00052 0.00076 2.90847 R9 2.90834 -0.00008 0.00024 -0.00081 -0.00057 2.90777 R10 2.90770 0.00033 0.00024 0.00052 0.00076 2.90847 R11 2.06641 -0.00001 -0.00004 0.00011 0.00007 2.06648 R12 2.06681 -0.00004 -0.00001 -0.00002 -0.00003 2.06678 R13 2.06496 -0.00017 -0.00006 -0.00027 -0.00033 2.06463 R14 2.06666 -0.00010 -0.00004 -0.00014 -0.00018 2.06648 R15 2.06607 0.00006 -0.00001 0.00025 0.00024 2.06631 R16 2.06607 0.00006 -0.00001 0.00025 0.00024 2.06631 R17 2.06641 -0.00001 -0.00004 0.00011 0.00007 2.06648 R18 2.06496 -0.00017 -0.00006 -0.00027 -0.00033 2.06463 R19 2.06681 -0.00004 -0.00001 -0.00002 -0.00003 2.06678 R20 1.81912 -0.00007 -0.00090 0.00058 -0.00031 1.81881 A1 1.86717 0.00035 -0.00059 0.00309 0.00250 1.86967 A2 1.93708 -0.00014 0.00022 -0.00136 -0.00114 1.93593 A3 1.93708 -0.00014 0.00022 -0.00136 -0.00114 1.93593 A4 1.91698 -0.00000 -0.00018 0.00155 0.00137 1.91835 A5 1.91698 -0.00000 -0.00018 0.00155 0.00137 1.91835 A6 1.88873 -0.00005 0.00049 -0.00332 -0.00283 1.88590 A7 2.04265 -0.00051 0.00039 -0.00247 -0.00209 2.04056 A8 1.87877 0.00010 -0.00013 0.00002 -0.00011 1.87865 A9 1.87877 0.00010 -0.00013 0.00002 -0.00011 1.87865 A10 1.90017 0.00020 -0.00034 0.00171 0.00137 1.90154 A11 1.90017 0.00020 -0.00034 0.00171 0.00137 1.90154 A12 1.85457 -0.00005 0.00059 -0.00093 -0.00034 1.85423 A13 1.93782 0.00003 0.00001 0.00076 0.00077 1.93859 A14 1.87749 0.00005 -0.00021 0.00114 0.00092 1.87842 A15 1.93782 0.00003 0.00001 0.00076 0.00077 1.93859 A16 1.89865 -0.00004 0.00016 -0.00112 -0.00097 1.89769 A17 1.91231 -0.00003 -0.00011 -0.00048 -0.00059 1.91172 A18 1.89865 -0.00004 0.00016 -0.00112 -0.00097 1.89769 A19 1.92918 0.00016 -0.00022 0.00161 0.00139 1.93057 A20 1.94034 -0.00008 -0.00010 -0.00001 -0.00011 1.94023 A21 1.95507 -0.00000 0.00014 -0.00007 0.00007 1.95515 A22 1.87953 -0.00003 0.00010 -0.00057 -0.00047 1.87906 A23 1.87382 -0.00008 0.00005 -0.00086 -0.00081 1.87301 A24 1.88279 0.00003 0.00004 -0.00019 -0.00015 1.88264 A25 1.93713 -0.00013 -0.00014 -0.00022 -0.00036 1.93677 A26 1.94016 -0.00005 0.00001 -0.00010 -0.00010 1.94006 A27 1.94016 -0.00005 0.00001 -0.00010 -0.00010 1.94006 A28 1.88153 0.00010 0.00005 0.00028 0.00033 1.88185 A29 1.88153 0.00010 0.00005 0.00028 0.00033 1.88185 A30 1.88078 0.00004 0.00003 -0.00011 -0.00007 1.88070 A31 1.92918 0.00016 -0.00022 0.00161 0.00139 1.93057 A32 1.95507 -0.00000 0.00014 -0.00007 0.00007 1.95515 A33 1.94034 -0.00008 -0.00010 -0.00001 -0.00011 1.94023 A34 1.87382 -0.00008 0.00005 -0.00086 -0.00081 1.87301 A35 1.87953 -0.00003 0.00010 -0.00057 -0.00047 1.87906 A36 1.88279 0.00003 0.00004 -0.00019 -0.00015 1.88264 A37 1.90034 -0.00038 -0.00095 -0.00018 -0.00113 1.89921 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.99634 -0.00002 -0.00028 0.00053 0.00025 -0.99609 D3 0.99634 0.00002 0.00028 -0.00053 -0.00025 0.99609 D4 -1.05052 0.00013 -0.00046 0.00301 0.00255 -1.04797 D5 1.09473 0.00011 -0.00074 0.00354 0.00280 1.09753 D6 3.08742 0.00015 -0.00018 0.00248 0.00230 3.08972 D7 1.05052 -0.00013 0.00046 -0.00301 -0.00255 1.04797 D8 -3.08742 -0.00015 0.00018 -0.00248 -0.00230 -3.08972 D9 -1.09473 -0.00011 0.00074 -0.00354 -0.00280 -1.09753 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03766 -0.00004 0.00019 -0.00109 -0.00090 1.03676 D12 -1.03766 0.00004 -0.00019 0.00109 0.00090 -1.03676 D13 -1.06600 0.00000 0.00007 -0.00023 -0.00016 -1.06616 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 1.06600 -0.00000 -0.00007 0.00023 0.00016 1.06616 D16 3.08297 0.00008 0.00024 0.00015 0.00038 3.08336 D17 1.00739 0.00007 0.00017 0.00037 0.00054 1.00793 D18 -1.06820 0.00007 0.00010 0.00060 0.00070 -1.06750 D19 1.06820 -0.00007 -0.00010 -0.00060 -0.00070 1.06750 D20 -1.00739 -0.00007 -0.00017 -0.00037 -0.00054 -1.00793 D21 -3.08297 -0.00008 -0.00024 -0.00015 -0.00038 -3.08336 D22 -3.03856 -0.00006 -0.00206 -0.01395 -0.01600 -3.05457 D23 -0.95219 -0.00005 -0.00214 -0.01361 -0.01576 -0.96794 D24 1.15578 -0.00006 -0.00207 -0.01391 -0.01597 1.13980 D25 -0.97574 -0.00000 -0.00222 -0.01279 -0.01501 -0.99075 D26 1.11064 0.00001 -0.00230 -0.01246 -0.01476 1.09587 D27 -3.06459 -0.00000 -0.00223 -0.01275 -0.01498 -3.07957 D28 1.09785 -0.00009 -0.00200 -0.01510 -0.01710 1.08075 D29 -3.09896 -0.00008 -0.00209 -0.01476 -0.01685 -3.11581 D30 -0.99099 -0.00009 -0.00201 -0.01506 -0.01707 -1.00806 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -1.04756 0.00000 -0.00003 0.00014 0.00011 -1.04745 D33 1.04756 -0.00000 0.00003 -0.00014 -0.00011 1.04745 D34 1.04107 -0.00004 0.00002 -0.00094 -0.00092 1.04016 D35 3.13511 -0.00004 -0.00000 -0.00080 -0.00081 3.13430 D36 -1.05296 -0.00005 0.00005 -0.00108 -0.00103 -1.05399 D37 -1.04107 0.00004 -0.00002 0.00094 0.00092 -1.04016 D38 1.05296 0.00005 -0.00005 0.00108 0.00103 1.05399 D39 -3.13511 0.00004 0.00000 0.00080 0.00081 -3.13430 D40 3.03856 0.00006 0.00206 0.01395 0.01600 3.05457 D41 -1.15578 0.00006 0.00207 0.01391 0.01597 -1.13980 D42 0.95219 0.00005 0.00214 0.01361 0.01576 0.96794 D43 -1.09785 0.00009 0.00200 0.01510 0.01710 -1.08075 D44 0.99099 0.00009 0.00201 0.01506 0.01707 1.00806 D45 3.09896 0.00008 0.00209 0.01476 0.01685 3.11581 D46 0.97574 0.00000 0.00222 0.01279 0.01501 0.99075 D47 3.06459 0.00000 0.00223 0.01275 0.01498 3.07957 D48 -1.11064 -0.00001 0.00230 0.01246 0.01476 -1.09587 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.029284 0.001800 NO RMS Displacement 0.008019 0.001200 NO Predicted change in Energy=-1.449233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094856 0.000000 -0.064895 2 6 0 0.050205 -0.000000 1.448644 3 6 0 1.490637 -0.000000 2.014331 4 6 0 2.259555 -1.257149 1.570312 5 1 0 3.244245 -1.293696 2.044516 6 1 0 1.722521 -2.167917 1.850060 7 1 0 2.418044 -1.280029 0.489554 8 6 0 1.388241 -0.000000 3.549645 9 1 0 2.381054 -0.000000 4.008058 10 1 0 0.853462 0.883245 3.909513 11 1 0 0.853462 -0.883245 3.909513 12 6 0 2.259555 1.257149 1.570312 13 1 0 3.244245 1.293696 2.044516 14 1 0 2.418044 1.280029 0.489554 15 1 0 1.722521 2.167917 1.850060 16 1 0 -0.482834 0.875947 1.833079 17 1 0 -0.482834 -0.875947 1.833079 18 8 0 -1.498242 -0.000000 -0.354240 19 1 0 -1.618324 0.000000 -1.309191 20 1 0 0.376638 0.886937 -0.503211 21 1 0 0.376638 -0.886937 -0.503211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520474 0.000000 3 C 2.614760 1.547529 0.000000 4 C 3.130108 2.544888 1.539095 0.000000 5 H 4.156063 3.497228 2.179381 1.093535 0.000000 6 H 3.416106 2.767244 2.186463 1.093693 1.765707 7 H 2.874118 2.857444 2.196247 1.092556 1.760881 8 C 3.906978 2.490893 1.538725 2.501474 2.717317 9 H 4.766453 3.461713 2.183527 2.745504 2.504844 10 H 4.180352 2.735182 2.185824 3.468465 3.732711 11 H 4.180352 2.735182 2.185824 2.754772 3.059825 12 C 3.130108 2.544888 1.539095 2.514298 2.775120 13 H 4.156063 3.497228 2.179381 2.775120 2.587391 14 H 2.874118 2.857444 2.196247 2.762323 3.118425 15 H 3.416106 2.767244 2.186463 3.478181 3.786320 16 H 2.126056 1.095082 2.166731 3.484228 4.317775 17 H 2.126056 1.095082 2.166731 2.781198 3.756373 18 O 1.432904 2.376569 3.813598 4.405152 5.469814 19 H 1.967035 3.223297 4.550982 4.990983 6.046948 20 H 1.095940 2.168629 2.892347 3.527319 4.412397 21 H 1.095940 2.168629 2.892347 2.825231 3.857400 6 7 8 9 10 6 H 0.000000 7 H 1.767222 0.000000 8 C 2.774923 3.473201 0.000000 9 H 3.128975 3.744291 1.093535 0.000000 10 H 3.782354 4.338639 1.093442 1.767306 0.000000 11 H 2.578177 3.781729 1.093442 1.767306 1.766489 12 C 3.478181 2.762323 2.501474 2.745504 2.754772 13 H 3.786320 3.118425 2.717317 2.504844 3.059825 14 H 3.771347 2.560058 3.473201 3.744291 3.781729 15 H 4.335834 3.771347 2.774923 3.128975 2.578177 16 H 3.758855 3.855954 2.686040 3.701308 2.469275 17 H 2.555986 3.222333 2.686040 3.701308 3.031835 18 O 4.464540 4.205682 4.855112 5.837687 4.948760 19 H 5.083501 4.600676 5.713819 6.653433 5.841637 20 H 4.084289 3.138258 4.270321 5.015565 4.438413 21 H 2.998366 2.303789 4.270321 5.015565 4.778393 11 12 13 14 15 11 H 0.000000 12 C 3.468465 0.000000 13 H 3.732711 1.093535 0.000000 14 H 4.338639 1.092556 1.760881 0.000000 15 H 3.782354 1.093693 1.765707 1.767222 0.000000 16 H 3.031835 2.781198 3.756373 3.222333 2.555986 17 H 2.469275 3.484228 4.317775 3.855954 3.758855 18 O 4.948760 4.405152 5.469814 4.205682 4.464540 19 H 5.841637 4.990983 6.046948 4.600676 5.083501 20 H 4.778393 2.825231 3.857400 2.303789 2.998366 21 H 4.438413 3.527319 4.412397 3.138258 4.084289 16 17 18 19 20 16 H 0.000000 17 H 1.751895 0.000000 18 O 2.565677 2.565677 0.000000 19 H 3.454052 3.454052 0.962471 0.000000 20 H 2.489390 3.050361 2.079429 2.327259 0.000000 21 H 3.050361 2.489390 2.079429 2.327259 1.773873 21 21 H 0.000000 Stoichiometry C6H14O Framework group CS[SG(C4H2O),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384036 1.020105 0.000000 2 6 0 0.119236 0.792039 -0.000000 3 6 0 0.604864 -0.677318 0.000000 4 6 0 0.119236 -1.420658 1.257149 5 1 0 0.538579 -2.429933 1.293696 6 1 0 0.428091 -0.899819 2.167917 7 1 0 -0.968601 -1.519480 1.280029 8 6 0 2.143486 -0.659499 -0.000000 9 1 0 2.546614 -1.676016 -0.000000 10 1 0 2.532215 -0.145316 -0.883245 11 1 0 2.532215 -0.145316 0.883245 12 6 0 0.119236 -1.420658 -1.257149 13 1 0 0.538579 -2.429933 -1.293696 14 1 0 -0.968601 -1.519480 -1.280029 15 1 0 0.428091 -0.899819 -2.167917 16 1 0 0.532399 1.303134 -0.875947 17 1 0 0.532399 1.303134 0.875947 18 8 0 -1.595776 2.437278 -0.000000 19 1 0 -2.542680 2.609688 0.000000 20 1 0 -1.847615 0.573426 -0.886937 21 1 0 -1.847615 0.573426 0.886937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1174643 1.4009787 1.3811760 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 180 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 105 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 334.3849990334 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 168 105 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 168 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262355/Gau-302083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000397 Ang= -0.05 deg. Initial guess 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') 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) = -312.396287175 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000230815 0.000000000 -0.000428259 2 6 -0.000114153 -0.000000000 0.000268810 3 6 -0.000065005 -0.000000000 0.000102557 4 6 0.000162406 -0.000171428 -0.000172605 5 1 -0.000061616 0.000078695 0.000016810 6 1 -0.000047914 0.000051793 0.000006038 7 1 0.000007911 -0.000002968 0.000068330 8 6 0.000023473 -0.000000000 0.000255388 9 1 -0.000021269 0.000000000 -0.000065296 10 1 -0.000004764 -0.000001367 -0.000038540 11 1 -0.000004764 0.000001367 -0.000038540 12 6 0.000162406 0.000171428 -0.000172605 13 1 -0.000061616 -0.000078695 0.000016810 14 1 0.000007911 0.000002968 0.000068330 15 1 -0.000047914 -0.000051793 0.000006038 16 1 0.000084404 0.000038899 -0.000034914 17 1 0.000084404 -0.000038899 -0.000034914 18 8 0.000025016 -0.000000000 0.000123307 19 1 0.000008515 0.000000000 -0.000092851 20 1 0.000046692 -0.000014720 0.000073053 21 1 0.000046692 0.000014720 0.000073053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428259 RMS 0.000103976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255433 RMS 0.000049727 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= -1.41D-05 DEPred=-1.45D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 1.0227D+00 2.0576D-01 Trust test= 9.70D-01 RLast= 6.86D-02 DXMaxT set to 6.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00317 Eigenvalues --- 0.00369 0.03051 0.04430 0.04807 0.04886 Eigenvalues --- 0.04938 0.05167 0.05306 0.05311 0.05408 Eigenvalues --- 0.05428 0.05462 0.05464 0.05607 0.08982 Eigenvalues --- 0.10903 0.12673 0.13438 0.14216 0.14526 Eigenvalues --- 0.15003 0.15921 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.16330 0.16745 Eigenvalues --- 0.22003 0.23906 0.27169 0.28088 0.28519 Eigenvalues --- 0.28609 0.29626 0.31949 0.34635 0.34737 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34852 Eigenvalues --- 0.35173 0.50766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.64651864D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91663 0.08337 Iteration 1 RMS(Cart)= 0.00071438 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.51D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87328 0.00026 -0.00017 0.00113 0.00096 2.87424 R2 2.70780 -0.00004 0.00037 -0.00054 -0.00018 2.70762 R3 2.07103 -0.00002 -0.00002 -0.00005 -0.00008 2.07095 R4 2.07103 -0.00002 -0.00002 -0.00005 -0.00008 2.07095 R5 2.92441 0.00007 -0.00003 0.00028 0.00024 2.92465 R6 2.06941 -0.00002 -0.00005 0.00000 -0.00005 2.06936 R7 2.06941 -0.00002 -0.00005 0.00000 -0.00005 2.06936 R8 2.90847 0.00009 -0.00006 0.00043 0.00037 2.90884 R9 2.90777 0.00011 0.00005 0.00035 0.00040 2.90817 R10 2.90847 0.00009 -0.00006 0.00043 0.00037 2.90884 R11 2.06648 -0.00005 -0.00001 -0.00015 -0.00015 2.06633 R12 2.06678 -0.00002 0.00000 -0.00006 -0.00006 2.06672 R13 2.06463 -0.00007 0.00003 -0.00023 -0.00020 2.06443 R14 2.06648 -0.00005 0.00001 -0.00016 -0.00015 2.06633 R15 2.06631 -0.00001 -0.00002 -0.00001 -0.00003 2.06628 R16 2.06631 -0.00001 -0.00002 -0.00001 -0.00003 2.06628 R17 2.06648 -0.00005 -0.00001 -0.00015 -0.00015 2.06633 R18 2.06463 -0.00007 0.00003 -0.00023 -0.00020 2.06443 R19 2.06678 -0.00002 0.00000 -0.00006 -0.00006 2.06672 R20 1.81881 0.00009 0.00003 0.00018 0.00021 1.81902 A1 1.86967 0.00003 -0.00021 0.00046 0.00026 1.86993 A2 1.93593 -0.00007 0.00010 -0.00080 -0.00071 1.93522 A3 1.93593 -0.00007 0.00010 -0.00080 -0.00071 1.93522 A4 1.91835 0.00004 -0.00011 0.00072 0.00060 1.91895 A5 1.91835 0.00004 -0.00011 0.00072 0.00060 1.91895 A6 1.88590 0.00003 0.00024 -0.00026 -0.00002 1.88587 A7 2.04056 0.00010 0.00017 -0.00015 0.00002 2.04059 A8 1.87865 -0.00003 0.00001 -0.00009 -0.00008 1.87857 A9 1.87865 -0.00003 0.00001 -0.00009 -0.00008 1.87857 A10 1.90154 -0.00006 -0.00011 -0.00026 -0.00037 1.90116 A11 1.90154 -0.00006 -0.00011 -0.00026 -0.00037 1.90116 A12 1.85423 0.00006 0.00003 0.00097 0.00100 1.85523 A13 1.93859 0.00002 -0.00006 0.00025 0.00018 1.93878 A14 1.87842 -0.00001 -0.00008 0.00012 0.00004 1.87846 A15 1.93859 0.00002 -0.00006 0.00025 0.00018 1.93878 A16 1.89769 0.00001 0.00008 -0.00012 -0.00004 1.89765 A17 1.91172 -0.00003 0.00005 -0.00037 -0.00032 1.91140 A18 1.89769 0.00001 0.00008 -0.00012 -0.00004 1.89765 A19 1.93057 -0.00012 -0.00012 -0.00063 -0.00074 1.92982 A20 1.94023 -0.00008 0.00001 -0.00052 -0.00051 1.93972 A21 1.95515 0.00006 -0.00001 0.00038 0.00037 1.95552 A22 1.87906 0.00009 0.00004 0.00039 0.00043 1.87949 A23 1.87301 0.00003 0.00007 0.00015 0.00022 1.87323 A24 1.88264 0.00002 0.00001 0.00027 0.00029 1.88292 A25 1.93677 -0.00006 0.00003 -0.00045 -0.00042 1.93635 A26 1.94006 -0.00003 0.00001 -0.00022 -0.00022 1.93985 A27 1.94006 -0.00003 0.00001 -0.00022 -0.00022 1.93985 A28 1.88185 0.00005 -0.00003 0.00036 0.00033 1.88219 A29 1.88185 0.00005 -0.00003 0.00036 0.00033 1.88219 A30 1.88070 0.00003 0.00001 0.00022 0.00023 1.88093 A31 1.93057 -0.00012 -0.00012 -0.00063 -0.00074 1.92982 A32 1.95515 0.00006 -0.00001 0.00038 0.00037 1.95552 A33 1.94023 -0.00008 0.00001 -0.00052 -0.00051 1.93972 A34 1.87301 0.00003 0.00007 0.00015 0.00022 1.87323 A35 1.87906 0.00009 0.00004 0.00039 0.00043 1.87949 A36 1.88264 0.00002 0.00001 0.00027 0.00029 1.88292 A37 1.89921 -0.00003 0.00009 -0.00048 -0.00039 1.89883 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.99609 -0.00002 -0.00002 -0.00052 -0.00054 -0.99663 D3 0.99609 0.00002 0.00002 0.00052 0.00054 0.99663 D4 -1.04797 0.00003 -0.00021 0.00070 0.00048 -1.04749 D5 1.09753 0.00000 -0.00023 0.00018 -0.00006 1.09747 D6 3.08972 0.00005 -0.00019 0.00122 0.00103 3.09074 D7 1.04797 -0.00003 0.00021 -0.00070 -0.00048 1.04749 D8 -3.08972 -0.00005 0.00019 -0.00122 -0.00103 -3.09074 D9 -1.09753 -0.00000 0.00023 -0.00018 0.00006 -1.09747 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03676 0.00005 0.00008 0.00028 0.00036 1.03711 D12 -1.03676 -0.00005 -0.00008 -0.00028 -0.00036 -1.03711 D13 -1.06616 0.00001 0.00001 0.00007 0.00008 -1.06609 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.06616 -0.00001 -0.00001 -0.00007 -0.00008 1.06609 D16 3.08336 0.00002 -0.00003 0.00050 0.00047 3.08383 D17 1.00793 0.00001 -0.00005 0.00044 0.00039 1.00832 D18 -1.06750 0.00000 -0.00006 0.00037 0.00031 -1.06719 D19 1.06750 -0.00000 0.00006 -0.00037 -0.00031 1.06719 D20 -1.00793 -0.00001 0.00005 -0.00044 -0.00039 -1.00832 D21 -3.08336 -0.00002 0.00003 -0.00050 -0.00047 -3.08383 D22 -3.05457 0.00002 0.00133 0.00018 0.00152 -3.05305 D23 -0.96794 0.00000 0.00131 -0.00008 0.00123 -0.96671 D24 1.13980 0.00002 0.00133 0.00017 0.00150 1.14130 D25 -0.99075 0.00001 0.00125 0.00039 0.00164 -0.98911 D26 1.09587 -0.00000 0.00123 0.00013 0.00136 1.09724 D27 -3.07957 0.00001 0.00125 0.00038 0.00163 -3.07794 D28 1.08075 0.00000 0.00143 -0.00004 0.00138 1.08214 D29 -3.11581 -0.00001 0.00140 -0.00030 0.00110 -3.11470 D30 -1.00806 0.00000 0.00142 -0.00006 0.00137 -1.00669 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04745 -0.00000 -0.00001 0.00001 -0.00000 -1.04745 D33 1.04745 0.00000 0.00001 -0.00001 0.00000 1.04745 D34 1.04016 -0.00002 0.00008 -0.00029 -0.00022 1.03994 D35 3.13430 -0.00002 0.00007 -0.00029 -0.00022 3.13408 D36 -1.05399 -0.00002 0.00009 -0.00030 -0.00022 -1.05421 D37 -1.04016 0.00002 -0.00008 0.00029 0.00022 -1.03994 D38 1.05399 0.00002 -0.00009 0.00030 0.00022 1.05421 D39 -3.13430 0.00002 -0.00007 0.00029 0.00022 -3.13408 D40 3.05457 -0.00002 -0.00133 -0.00018 -0.00152 3.05305 D41 -1.13980 -0.00002 -0.00133 -0.00017 -0.00150 -1.14130 D42 0.96794 -0.00000 -0.00131 0.00008 -0.00123 0.96671 D43 -1.08075 -0.00000 -0.00143 0.00004 -0.00138 -1.08214 D44 1.00806 -0.00000 -0.00142 0.00006 -0.00137 1.00669 D45 3.11581 0.00001 -0.00140 0.00030 -0.00110 3.11470 D46 0.99075 -0.00001 -0.00125 -0.00039 -0.00164 0.98911 D47 3.07957 -0.00001 -0.00125 -0.00038 -0.00163 3.07794 D48 -1.09587 0.00000 -0.00123 -0.00013 -0.00136 -1.09724 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002863 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-8.231712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095619 0.000000 -0.065159 2 6 0 0.049854 -0.000000 1.448851 3 6 0 1.490527 -0.000000 2.014276 4 6 0 2.259711 -1.257166 1.570084 5 1 0 3.243632 -1.293633 2.045703 6 1 0 1.721880 -2.167680 1.849003 7 1 0 2.419558 -1.279613 0.489627 8 6 0 1.388507 -0.000000 3.549826 9 1 0 2.381555 -0.000000 4.007542 10 1 0 0.853800 0.883306 3.909602 11 1 0 0.853800 -0.883306 3.909602 12 6 0 2.259711 1.257166 1.570084 13 1 0 3.243632 1.293633 2.045703 14 1 0 2.419558 1.279613 0.489627 15 1 0 1.721880 2.167680 1.849003 16 1 0 -0.482630 0.876256 1.833281 17 1 0 -0.482630 -0.876256 1.833281 18 8 0 -1.498909 -0.000000 -0.354508 19 1 0 -1.618618 0.000000 -1.309618 20 1 0 0.376388 0.886896 -0.502905 21 1 0 0.376388 -0.886896 -0.502905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520984 0.000000 3 C 2.615323 1.547658 0.000000 4 C 3.130825 2.545316 1.539291 0.000000 5 H 4.156900 3.497133 2.178956 1.093455 0.000000 6 H 3.415575 2.766700 2.186247 1.093660 1.765893 7 H 2.875989 2.858850 2.196603 1.092448 1.760871 8 C 3.907781 2.491202 1.538935 2.501768 2.716130 9 H 4.766895 3.461752 2.183355 2.745271 2.503093 10 H 4.180952 2.735298 2.185843 3.468653 3.731552 11 H 4.180952 2.735298 2.185843 2.754942 3.058396 12 C 3.130825 2.545316 1.539291 2.514332 2.775048 13 H 4.156900 3.497133 2.178956 2.775048 2.587266 14 H 2.875989 2.858850 2.196603 2.761917 3.118022 15 H 3.415575 2.766700 2.186247 3.478020 3.786173 16 H 2.126424 1.095057 2.166549 3.484422 4.317241 17 H 2.126424 1.095057 2.166549 2.781151 3.755577 18 O 1.432810 2.377135 3.814166 4.405876 5.470483 19 H 1.966775 3.223810 4.551380 4.991451 6.047573 20 H 1.095900 2.168539 2.892075 3.527208 4.412618 21 H 1.095900 2.168539 2.892075 2.825118 3.857710 6 7 8 9 10 6 H 0.000000 7 H 1.767293 0.000000 8 C 2.775387 3.473514 0.000000 9 H 3.129424 3.743605 1.093457 0.000000 10 H 3.782611 4.338900 1.093426 1.767443 0.000000 11 H 2.578613 3.782181 1.093426 1.767443 1.766612 12 C 3.478020 2.761917 2.501768 2.745271 2.754942 13 H 3.786173 3.118022 2.716130 2.503093 3.058396 14 H 3.770740 2.559225 3.473514 3.743605 3.782181 15 H 4.335359 3.770740 2.775387 3.129424 2.578613 16 H 3.758411 3.856925 2.686170 3.701188 2.469252 17 H 2.554973 3.223476 2.686170 3.701188 3.032031 18 O 4.464054 4.207654 4.856027 5.838277 4.949556 19 H 5.082780 4.602343 5.714631 6.653839 5.842375 20 H 4.083168 3.139017 4.270317 5.015119 4.438261 21 H 2.997037 2.305188 4.270317 5.015119 4.778259 11 12 13 14 15 11 H 0.000000 12 C 3.468653 0.000000 13 H 3.731552 1.093455 0.000000 14 H 4.338900 1.092448 1.760871 0.000000 15 H 3.782611 1.093660 1.765893 1.767293 0.000000 16 H 3.032031 2.781151 3.755577 3.223476 2.554973 17 H 2.469252 3.484422 4.317241 3.856925 3.758411 18 O 4.949556 4.405876 5.470483 4.207654 4.464054 19 H 5.842375 4.991451 6.047573 4.602343 5.082780 20 H 4.778259 2.825118 3.857710 2.305188 2.997037 21 H 4.438261 3.527208 4.412618 3.139017 4.083168 16 17 18 19 20 16 H 0.000000 17 H 1.752512 0.000000 18 O 2.566528 2.566528 0.000000 19 H 3.454867 3.454867 0.962583 0.000000 20 H 2.489134 3.050308 2.079746 2.327535 0.000000 21 H 3.050308 2.489134 2.079746 2.327535 1.773793 21 21 H 0.000000 Stoichiometry C6H14O Framework group CS[SG(C4H2O),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384414 1.020452 -0.000000 2 6 0 0.119355 0.792265 0.000000 3 6 0 0.605015 -0.677218 0.000000 4 6 0 0.119355 -1.420916 1.257166 5 1 0 0.540363 -2.429413 1.293633 6 1 0 0.427317 -0.899171 2.167680 7 1 0 -0.968236 -1.521338 1.279613 8 6 0 2.143848 -0.659465 0.000000 9 1 0 2.546480 -1.676094 0.000000 10 1 0 2.532374 -0.145269 -0.883306 11 1 0 2.532374 -0.145269 0.883306 12 6 0 0.119355 -1.420916 -1.257166 13 1 0 0.540363 -2.429413 -1.293633 14 1 0 -0.968236 -1.521338 -1.279613 15 1 0 0.427317 -0.899171 -2.167680 16 1 0 0.532376 1.302891 -0.876256 17 1 0 0.532376 1.302891 0.876256 18 8 0 -1.596459 2.437485 -0.000000 19 1 0 -2.543577 2.609334 -0.000000 20 1 0 -1.847357 0.573133 -0.886896 21 1 0 -1.847357 0.573133 0.886896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1171705 1.4005719 1.3807300 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 180 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 105 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 334.3561771672 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 168 105 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 168 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262355/Gau-302083.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000071 Ang= -0.01 deg. Initial guess 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') 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) = -312.396288119 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000063598 -0.000000000 -0.000053136 2 6 -0.000032819 -0.000000000 0.000066251 3 6 -0.000024832 0.000000000 -0.000028875 4 6 0.000028445 -0.000055915 -0.000016930 5 1 -0.000008427 0.000015978 0.000009853 6 1 -0.000006782 0.000003193 0.000000671 7 1 -0.000006710 0.000008874 0.000008438 8 6 -0.000002797 -0.000000000 0.000050785 9 1 -0.000003537 0.000000000 -0.000010659 10 1 -0.000000425 -0.000006027 -0.000013318 11 1 -0.000000425 0.000006027 -0.000013318 12 6 0.000028445 0.000055915 -0.000016930 13 1 -0.000008427 -0.000015978 0.000009853 14 1 -0.000006710 -0.000008874 0.000008438 15 1 -0.000006782 -0.000003193 0.000000671 16 1 0.000020977 -0.000005163 -0.000013554 17 1 0.000020977 0.000005163 -0.000013554 18 8 0.000084671 0.000000000 -0.000009661 19 1 -0.000013486 -0.000000000 0.000013997 20 1 0.000001122 0.000013033 0.000010489 21 1 0.000001122 -0.000013033 0.000010489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084671 RMS 0.000023979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067989 RMS 0.000011385 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= -9.44D-07 DEPred=-8.23D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.03D-03 DXMaxT set to 6.08D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00314 Eigenvalues --- 0.00369 0.03053 0.04247 0.04839 0.04891 Eigenvalues --- 0.04936 0.05166 0.05305 0.05311 0.05410 Eigenvalues --- 0.05432 0.05468 0.05486 0.05656 0.08983 Eigenvalues --- 0.10481 0.12671 0.13439 0.14215 0.14330 Eigenvalues --- 0.14772 0.15744 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16036 0.16141 0.16948 Eigenvalues --- 0.21917 0.23853 0.26557 0.27750 0.28519 Eigenvalues --- 0.28749 0.30321 0.31692 0.34393 0.34762 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34818 0.34921 Eigenvalues --- 0.35379 0.51021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.14084397D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17074 -0.16992 -0.00082 Iteration 1 RMS(Cart)= 0.00012799 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.77D-11 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87424 0.00002 0.00017 -0.00002 0.00015 2.87439 R2 2.70762 -0.00007 -0.00003 -0.00025 -0.00028 2.70734 R3 2.07095 0.00001 -0.00001 0.00003 0.00002 2.07097 R4 2.07095 0.00001 -0.00001 0.00003 0.00002 2.07097 R5 2.92465 -0.00002 0.00004 -0.00011 -0.00007 2.92458 R6 2.06936 -0.00002 -0.00001 -0.00005 -0.00006 2.06930 R7 2.06936 -0.00002 -0.00001 -0.00005 -0.00006 2.06930 R8 2.90884 0.00003 0.00006 0.00006 0.00013 2.90896 R9 2.90817 0.00001 0.00007 -0.00001 0.00006 2.90822 R10 2.90884 0.00003 0.00006 0.00006 0.00013 2.90896 R11 2.06633 -0.00000 -0.00003 0.00001 -0.00002 2.06631 R12 2.06672 0.00000 -0.00001 0.00001 -0.00000 2.06672 R13 2.06443 -0.00001 -0.00004 -0.00000 -0.00004 2.06439 R14 2.06633 -0.00001 -0.00003 -0.00000 -0.00003 2.06630 R15 2.06628 -0.00001 -0.00001 -0.00003 -0.00003 2.06624 R16 2.06628 -0.00001 -0.00001 -0.00003 -0.00003 2.06624 R17 2.06633 -0.00000 -0.00003 0.00001 -0.00002 2.06631 R18 2.06443 -0.00001 -0.00004 -0.00000 -0.00004 2.06439 R19 2.06672 0.00000 -0.00001 0.00001 -0.00000 2.06672 R20 1.81902 -0.00001 0.00004 -0.00005 -0.00001 1.81900 A1 1.86993 -0.00000 0.00005 -0.00005 -0.00001 1.86992 A2 1.93522 -0.00001 -0.00012 -0.00002 -0.00014 1.93508 A3 1.93522 -0.00001 -0.00012 -0.00002 -0.00014 1.93508 A4 1.91895 0.00001 0.00010 -0.00003 0.00008 1.91903 A5 1.91895 0.00001 0.00010 -0.00003 0.00008 1.91903 A6 1.88587 0.00001 -0.00001 0.00014 0.00013 1.88601 A7 2.04059 -0.00000 0.00000 -0.00011 -0.00011 2.04048 A8 1.87857 0.00000 -0.00001 0.00001 -0.00001 1.87857 A9 1.87857 0.00000 -0.00001 0.00001 -0.00001 1.87857 A10 1.90116 -0.00000 -0.00006 0.00002 -0.00004 1.90112 A11 1.90116 -0.00000 -0.00006 0.00002 -0.00004 1.90112 A12 1.85523 0.00001 0.00017 0.00007 0.00024 1.85548 A13 1.93878 0.00000 0.00003 0.00003 0.00006 1.93884 A14 1.87846 -0.00000 0.00001 -0.00007 -0.00006 1.87839 A15 1.93878 0.00000 0.00003 0.00003 0.00006 1.93884 A16 1.89765 -0.00000 -0.00001 -0.00005 -0.00006 1.89758 A17 1.91140 0.00000 -0.00006 0.00011 0.00005 1.91145 A18 1.89765 -0.00000 -0.00001 -0.00005 -0.00006 1.89758 A19 1.92982 -0.00002 -0.00013 -0.00006 -0.00019 1.92963 A20 1.93972 -0.00000 -0.00009 0.00005 -0.00003 1.93969 A21 1.95552 -0.00001 0.00006 -0.00012 -0.00006 1.95546 A22 1.87949 0.00001 0.00007 0.00004 0.00011 1.87960 A23 1.87323 0.00002 0.00004 0.00007 0.00011 1.87334 A24 1.88292 0.00001 0.00005 0.00003 0.00008 1.88300 A25 1.93635 -0.00001 -0.00007 0.00000 -0.00007 1.93628 A26 1.93985 -0.00001 -0.00004 -0.00006 -0.00009 1.93975 A27 1.93985 -0.00001 -0.00004 -0.00006 -0.00009 1.93975 A28 1.88219 0.00001 0.00006 0.00005 0.00011 1.88229 A29 1.88219 0.00001 0.00006 0.00005 0.00011 1.88229 A30 1.88093 0.00001 0.00004 0.00002 0.00006 1.88099 A31 1.92982 -0.00002 -0.00013 -0.00006 -0.00019 1.92963 A32 1.95552 -0.00001 0.00006 -0.00012 -0.00006 1.95546 A33 1.93972 -0.00000 -0.00009 0.00005 -0.00003 1.93969 A34 1.87323 0.00002 0.00004 0.00007 0.00011 1.87334 A35 1.87949 0.00001 0.00007 0.00004 0.00011 1.87960 A36 1.88292 0.00001 0.00005 0.00003 0.00008 1.88300 A37 1.89883 0.00003 -0.00007 0.00028 0.00021 1.89904 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99663 -0.00001 -0.00009 -0.00005 -0.00014 -0.99677 D3 0.99663 0.00001 0.00009 0.00005 0.00014 0.99677 D4 -1.04749 -0.00000 0.00008 -0.00007 0.00001 -1.04747 D5 1.09747 -0.00001 -0.00001 -0.00012 -0.00013 1.09734 D6 3.09074 0.00000 0.00018 -0.00003 0.00015 3.09089 D7 1.04749 0.00000 -0.00008 0.00007 -0.00001 1.04747 D8 -3.09074 -0.00000 -0.00018 0.00003 -0.00015 -3.09089 D9 -1.09747 0.00001 0.00001 0.00012 0.00013 -1.09734 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03711 0.00001 0.00006 0.00007 0.00013 1.03724 D12 -1.03711 -0.00001 -0.00006 -0.00007 -0.00013 -1.03724 D13 -1.06609 -0.00000 0.00001 -0.00009 -0.00008 -1.06616 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.06609 0.00000 -0.00001 0.00009 0.00008 1.06616 D16 3.08383 0.00000 0.00008 -0.00004 0.00004 3.08387 D17 1.00832 0.00000 0.00007 0.00005 0.00012 1.00844 D18 -1.06719 0.00001 0.00005 0.00015 0.00020 -1.06698 D19 1.06719 -0.00001 -0.00005 -0.00015 -0.00020 1.06698 D20 -1.00832 -0.00000 -0.00007 -0.00005 -0.00012 -1.00844 D21 -3.08383 -0.00000 -0.00008 0.00004 -0.00004 -3.08387 D22 -3.05305 0.00000 0.00025 0.00005 0.00030 -3.05275 D23 -0.96671 0.00000 0.00020 0.00009 0.00029 -0.96642 D24 1.14130 0.00000 0.00024 0.00008 0.00033 1.14163 D25 -0.98911 -0.00000 0.00027 -0.00005 0.00022 -0.98889 D26 1.09724 -0.00000 0.00022 -0.00001 0.00021 1.09745 D27 -3.07794 0.00000 0.00027 -0.00002 0.00025 -3.07769 D28 1.08214 -0.00000 0.00022 -0.00008 0.00014 1.08228 D29 -3.11470 -0.00000 0.00017 -0.00004 0.00013 -3.11457 D30 -1.00669 -0.00000 0.00022 -0.00005 0.00017 -1.00652 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -1.04745 0.00000 -0.00000 0.00003 0.00003 -1.04742 D33 1.04745 -0.00000 0.00000 -0.00003 -0.00003 1.04742 D34 1.03994 0.00000 -0.00004 0.00003 -0.00000 1.03993 D35 3.13408 0.00000 -0.00004 0.00006 0.00002 3.13410 D36 -1.05421 -0.00000 -0.00004 0.00001 -0.00003 -1.05423 D37 -1.03994 -0.00000 0.00004 -0.00003 0.00000 -1.03993 D38 1.05421 0.00000 0.00004 -0.00001 0.00003 1.05423 D39 -3.13408 -0.00000 0.00004 -0.00006 -0.00002 -3.13410 D40 3.05305 -0.00000 -0.00025 -0.00005 -0.00030 3.05275 D41 -1.14130 -0.00000 -0.00024 -0.00008 -0.00033 -1.14163 D42 0.96671 -0.00000 -0.00020 -0.00009 -0.00029 0.96642 D43 -1.08214 0.00000 -0.00022 0.00008 -0.00014 -1.08228 D44 1.00669 0.00000 -0.00022 0.00005 -0.00017 1.00652 D45 3.11470 0.00000 -0.00017 0.00004 -0.00013 3.11457 D46 0.98911 0.00000 -0.00027 0.00005 -0.00022 0.98889 D47 3.07794 -0.00000 -0.00027 0.00002 -0.00025 3.07769 D48 -1.09724 0.00000 -0.00022 0.00001 -0.00021 -1.09745 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.570496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.521 -DE/DX = 0.0 ! ! R2 R(1,18) 1.4328 -DE/DX = -0.0001 ! ! R3 R(1,20) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5477 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5393 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5389 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5393 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0924 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0935 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0934 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0934 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0924 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0937 -DE/DX = 0.0 ! ! R20 R(18,19) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,18) 107.1391 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.8802 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.8802 -DE/DX = 0.0 ! ! A4 A(18,1,20) 109.9478 -DE/DX = 0.0 ! ! A5 A(18,1,21) 109.9478 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.0525 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.917 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.6344 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.6344 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.9287 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.9287 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.2969 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0837 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.6276 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.0837 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.7271 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.5151 -DE/DX = 0.0 ! ! A18 A(8,3,12) 108.7271 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5707 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.138 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0428 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6868 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3283 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8836 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.9449 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.145 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.145 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.8413 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.8413 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.7696 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.5707 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.0428 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.138 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3283 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.6868 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.8836 -DE/DX = 0.0 ! ! A37 A(1,18,19) 108.7947 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -57.103 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.103 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -60.0165 -DE/DX = 0.0 ! ! D5 D(20,1,2,16) 62.8806 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 177.0865 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 60.0165 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) -177.0865 -DE/DX = 0.0 ! ! D9 D(21,1,2,17) -62.8806 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) 180.0 -DE/DX = 0.0 ! ! D11 D(20,1,18,19) 59.4222 -DE/DX = 0.0 ! ! D12 D(21,1,18,19) -59.4222 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -61.0822 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) 61.0822 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) 176.6904 -DE/DX = 0.0 ! ! D17 D(16,2,3,8) 57.7726 -DE/DX = 0.0 ! ! D18 D(16,2,3,12) -61.1452 -DE/DX = 0.0 ! ! D19 D(17,2,3,4) 61.1452 -DE/DX = 0.0 ! ! D20 D(17,2,3,8) -57.7726 -DE/DX = 0.0 ! ! D21 D(17,2,3,12) -176.6904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -174.927 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -55.3883 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 65.3919 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -56.6718 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 62.867 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -176.3529 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 62.0019 -DE/DX = 0.0 ! ! D29 D(12,3,4,6) -178.4594 -DE/DX = 0.0 ! ! D30 D(12,3,4,7) -57.6792 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(2,3,8,10) -60.0144 -DE/DX = 0.0 ! ! D33 D(2,3,8,11) 60.0144 -DE/DX = 0.0 ! ! D34 D(4,3,8,9) 59.5841 -DE/DX = 0.0 ! ! D35 D(4,3,8,10) 179.5696 -DE/DX = 0.0 ! ! D36 D(4,3,8,11) -60.4015 -DE/DX = 0.0 ! ! D37 D(12,3,8,9) -59.5841 -DE/DX = 0.0 ! ! D38 D(12,3,8,10) 60.4015 -DE/DX = 0.0 ! ! D39 D(12,3,8,11) -179.5696 -DE/DX = 0.0 ! ! D40 D(2,3,12,13) 174.927 -DE/DX = 0.0 ! ! D41 D(2,3,12,14) -65.3919 -DE/DX = 0.0 ! ! D42 D(2,3,12,15) 55.3883 -DE/DX = 0.0 ! ! D43 D(4,3,12,13) -62.0019 -DE/DX = 0.0 ! ! D44 D(4,3,12,14) 57.6792 -DE/DX = 0.0 ! ! D45 D(4,3,12,15) 178.4594 -DE/DX = 0.0 ! ! D46 D(8,3,12,13) 56.6718 -DE/DX = 0.0 ! ! D47 D(8,3,12,14) 176.3529 -DE/DX = 0.0 ! ! D48 D(8,3,12,15) -62.867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095619 0.000000 -0.065159 2 6 0 0.049854 -0.000000 1.448851 3 6 0 1.490527 -0.000000 2.014276 4 6 0 2.259711 -1.257166 1.570084 5 1 0 3.243632 -1.293633 2.045703 6 1 0 1.721880 -2.167680 1.849003 7 1 0 2.419558 -1.279613 0.489627 8 6 0 1.388507 -0.000000 3.549826 9 1 0 2.381555 -0.000000 4.007542 10 1 0 0.853800 0.883306 3.909602 11 1 0 0.853800 -0.883306 3.909602 12 6 0 2.259711 1.257166 1.570084 13 1 0 3.243632 1.293633 2.045703 14 1 0 2.419558 1.279613 0.489627 15 1 0 1.721880 2.167680 1.849003 16 1 0 -0.482630 0.876256 1.833281 17 1 0 -0.482630 -0.876256 1.833281 18 8 0 -1.498909 -0.000000 -0.354508 19 1 0 -1.618618 0.000000 -1.309618 20 1 0 0.376388 0.886896 -0.502905 21 1 0 0.376388 -0.886896 -0.502905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520984 0.000000 3 C 2.615323 1.547658 0.000000 4 C 3.130825 2.545316 1.539291 0.000000 5 H 4.156900 3.497133 2.178956 1.093455 0.000000 6 H 3.415575 2.766700 2.186247 1.093660 1.765893 7 H 2.875989 2.858850 2.196603 1.092448 1.760871 8 C 3.907781 2.491202 1.538935 2.501768 2.716130 9 H 4.766895 3.461752 2.183355 2.745271 2.503093 10 H 4.180952 2.735298 2.185843 3.468653 3.731552 11 H 4.180952 2.735298 2.185843 2.754942 3.058396 12 C 3.130825 2.545316 1.539291 2.514332 2.775048 13 H 4.156900 3.497133 2.178956 2.775048 2.587266 14 H 2.875989 2.858850 2.196603 2.761917 3.118022 15 H 3.415575 2.766700 2.186247 3.478020 3.786173 16 H 2.126424 1.095057 2.166549 3.484422 4.317241 17 H 2.126424 1.095057 2.166549 2.781151 3.755577 18 O 1.432810 2.377135 3.814166 4.405876 5.470483 19 H 1.966775 3.223810 4.551380 4.991451 6.047573 20 H 1.095900 2.168539 2.892075 3.527208 4.412618 21 H 1.095900 2.168539 2.892075 2.825118 3.857710 6 7 8 9 10 6 H 0.000000 7 H 1.767293 0.000000 8 C 2.775387 3.473514 0.000000 9 H 3.129424 3.743605 1.093457 0.000000 10 H 3.782611 4.338900 1.093426 1.767443 0.000000 11 H 2.578613 3.782181 1.093426 1.767443 1.766612 12 C 3.478020 2.761917 2.501768 2.745271 2.754942 13 H 3.786173 3.118022 2.716130 2.503093 3.058396 14 H 3.770740 2.559225 3.473514 3.743605 3.782181 15 H 4.335359 3.770740 2.775387 3.129424 2.578613 16 H 3.758411 3.856925 2.686170 3.701188 2.469252 17 H 2.554973 3.223476 2.686170 3.701188 3.032031 18 O 4.464054 4.207654 4.856027 5.838277 4.949556 19 H 5.082780 4.602343 5.714631 6.653839 5.842375 20 H 4.083168 3.139017 4.270317 5.015119 4.438261 21 H 2.997037 2.305188 4.270317 5.015119 4.778259 11 12 13 14 15 11 H 0.000000 12 C 3.468653 0.000000 13 H 3.731552 1.093455 0.000000 14 H 4.338900 1.092448 1.760871 0.000000 15 H 3.782611 1.093660 1.765893 1.767293 0.000000 16 H 3.032031 2.781151 3.755577 3.223476 2.554973 17 H 2.469252 3.484422 4.317241 3.856925 3.758411 18 O 4.949556 4.405876 5.470483 4.207654 4.464054 19 H 5.842375 4.991451 6.047573 4.602343 5.082780 20 H 4.778259 2.825118 3.857710 2.305188 2.997037 21 H 4.438261 3.527208 4.412618 3.139017 4.083168 16 17 18 19 20 16 H 0.000000 17 H 1.752512 0.000000 18 O 2.566528 2.566528 0.000000 19 H 3.454867 3.454867 0.962583 0.000000 20 H 2.489134 3.050308 2.079746 2.327535 0.000000 21 H 3.050308 2.489134 2.079746 2.327535 1.773793 21 21 H 0.000000 Stoichiometry C6H14O Framework group CS[SG(C4H2O),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384414 1.020452 -0.000000 2 6 0 0.119355 0.792265 -0.000000 3 6 0 0.605015 -0.677218 0.000000 4 6 0 0.119355 -1.420916 1.257166 5 1 0 0.540363 -2.429413 1.293633 6 1 0 0.427317 -0.899171 2.167680 7 1 0 -0.968236 -1.521338 1.279613 8 6 0 2.143848 -0.659465 0.000000 9 1 0 2.546480 -1.676094 0.000000 10 1 0 2.532374 -0.145269 -0.883306 11 1 0 2.532374 -0.145269 0.883306 12 6 0 0.119355 -1.420916 -1.257166 13 1 0 0.540363 -2.429413 -1.293633 14 1 0 -0.968236 -1.521338 -1.279613 15 1 0 0.427317 -0.899171 -2.167680 16 1 0 0.532376 1.302891 -0.876256 17 1 0 0.532376 1.302891 0.876256 18 8 0 -1.596459 2.437485 -0.000000 19 1 0 -2.543577 2.609334 -0.000000 20 1 0 -1.847357 0.573133 -0.886896 21 1 0 -1.847357 0.573133 0.886896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1171705 1.4005719 1.3807300 ********************************************************************** 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') 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Alpha occ. eigenvalues -- -19.12291 -10.21441 -10.18506 -10.16118 -10.15763 Alpha occ. eigenvalues -- -10.15762 -10.15581 -1.02095 -0.82856 -0.73446 Alpha occ. eigenvalues -- -0.68881 -0.68774 -0.62151 -0.54101 -0.51093 Alpha occ. eigenvalues -- -0.47675 -0.44715 -0.44370 -0.44076 -0.40775 Alpha occ. eigenvalues -- -0.39085 -0.37718 -0.36832 -0.35877 -0.34850 Alpha occ. eigenvalues -- -0.32483 -0.32473 -0.31577 -0.27858 Alpha virt. eigenvalues -- -0.00329 0.00620 0.02364 0.02427 0.03723 Alpha virt. eigenvalues -- 0.04580 0.05069 0.05801 0.06142 0.06536 Alpha virt. eigenvalues -- 0.07548 0.09113 0.09207 0.09625 0.10275 Alpha virt. eigenvalues -- 0.10687 0.11812 0.12681 0.13141 0.14472 Alpha virt. eigenvalues -- 0.15729 0.15812 0.17087 0.17149 0.17859 Alpha virt. eigenvalues -- 0.19760 0.19863 0.20435 0.22045 0.22160 Alpha virt. eigenvalues -- 0.22492 0.22592 0.23571 0.24162 0.24370 Alpha virt. eigenvalues -- 0.25273 0.25342 0.26208 0.27150 0.27224 Alpha virt. eigenvalues -- 0.27452 0.29062 0.30545 0.31134 0.32029 Alpha virt. eigenvalues -- 0.35862 0.36507 0.38197 0.39763 0.41832 Alpha virt. eigenvalues -- 0.42024 0.43452 0.44986 0.45463 0.49285 Alpha virt. eigenvalues -- 0.49677 0.50222 0.51950 0.52674 0.54728 Alpha virt. eigenvalues -- 0.55469 0.57763 0.58290 0.58551 0.59549 Alpha virt. eigenvalues -- 0.60112 0.60961 0.62329 0.63100 0.63766 Alpha virt. eigenvalues -- 0.64356 0.65546 0.65860 0.69017 0.69310 Alpha virt. eigenvalues -- 0.70828 0.72162 0.73155 0.73948 0.76229 Alpha virt. eigenvalues -- 0.76999 0.78812 0.80556 0.83276 0.86677 Alpha virt. eigenvalues -- 0.88719 0.89432 0.93213 0.93384 0.97501 Alpha virt. eigenvalues -- 1.01806 1.01979 1.04507 1.05652 1.07279 Alpha virt. eigenvalues -- 1.07511 1.07808 1.10922 1.11543 1.12696 Alpha virt. eigenvalues -- 1.15804 1.16876 1.19547 1.21090 1.22239 Alpha virt. eigenvalues -- 1.23442 1.24797 1.25666 1.28346 1.33229 Alpha virt. eigenvalues -- 1.35128 1.35865 1.36353 1.38512 1.38948 Alpha virt. eigenvalues -- 1.45192 1.47822 1.48518 1.49344 1.51836 Alpha virt. eigenvalues -- 1.53670 1.54074 1.55436 1.57124 1.58543 Alpha virt. eigenvalues -- 1.64953 1.73119 1.73873 1.75833 1.79935 Alpha virt. eigenvalues -- 1.86529 1.86963 1.88768 1.89899 1.91406 Alpha virt. eigenvalues -- 1.94548 2.00181 2.00302 2.06687 2.08026 Alpha virt. eigenvalues -- 2.11371 2.12187 2.12605 2.19249 2.22162 Alpha virt. eigenvalues -- 2.23641 2.24052 2.27716 2.28602 2.29764 Alpha virt. eigenvalues -- 2.30792 2.32353 2.35846 2.36578 2.37019 Alpha virt. eigenvalues -- 2.38353 2.40125 2.40421 2.41487 2.43297 Alpha virt. eigenvalues -- 2.43967 2.44867 2.47567 2.50447 2.51498 Alpha virt. eigenvalues -- 2.57079 2.64837 2.65648 2.68031 2.69148 Alpha virt. eigenvalues -- 2.74096 2.74638 2.75749 2.77095 2.78699 Alpha virt. eigenvalues -- 2.88706 2.89002 2.90761 2.93740 2.94540 Alpha virt. eigenvalues -- 2.97888 3.02211 3.16093 3.16401 3.22509 Alpha virt. eigenvalues -- 3.23737 3.24324 3.26336 3.28479 3.29438 Alpha virt. eigenvalues -- 3.31587 3.32945 3.34574 3.37285 3.46577 Alpha virt. eigenvalues -- 3.49058 3.53151 3.55993 3.57487 3.58146 Alpha virt. eigenvalues -- 3.61153 3.61178 3.63350 3.66314 3.66860 Alpha virt. eigenvalues -- 3.69921 3.71095 3.73320 3.74590 3.75811 Alpha virt. eigenvalues -- 3.80548 3.89044 3.93219 3.93743 3.98358 Alpha virt. eigenvalues -- 3.99889 4.04712 4.19446 4.22693 4.23283 Alpha virt. eigenvalues -- 4.24378 4.27725 4.30063 4.35133 4.36835 Alpha virt. eigenvalues -- 4.44330 4.50325 4.50777 4.57710 5.04365 Alpha virt. eigenvalues -- 5.39135 5.81546 6.88374 6.99954 7.03079 Alpha virt. eigenvalues -- 7.16364 7.33970 23.74708 23.95203 23.95774 Alpha virt. eigenvalues -- 24.04502 24.06040 24.09328 49.95725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027788 0.088051 0.153528 -0.029734 0.001691 -0.006409 2 C 0.088051 5.639858 -0.179159 0.018013 0.026991 -0.013686 3 C 0.153528 -0.179159 5.206848 0.163972 -0.017876 0.006047 4 C -0.029734 0.018013 0.163972 5.570183 0.407139 0.383887 5 H 0.001691 0.026991 -0.017876 0.407139 0.560845 -0.029807 6 H -0.006409 -0.013686 0.006047 0.383887 -0.029807 0.558865 7 H 0.003030 -0.016642 -0.024510 0.395394 -0.030241 -0.031369 8 C -0.093707 0.053464 0.074510 -0.077028 -0.021269 -0.012387 9 H 0.001247 0.027799 -0.027232 -0.016608 0.002435 -0.000066 10 H 0.001170 -0.022793 0.002044 0.028625 0.000055 -0.000100 11 H 0.001170 -0.022793 0.002044 -0.025173 -0.000140 0.001430 12 C -0.029734 0.018013 0.163972 -0.345865 -0.018105 0.023240 13 H 0.001691 0.026991 -0.017876 -0.018105 0.001859 0.000014 14 H 0.003030 -0.016642 -0.024510 -0.009125 -0.000012 0.000001 15 H -0.006409 -0.013686 0.006047 0.023240 0.000014 -0.000405 16 H -0.040483 0.402680 0.004266 0.017127 -0.000256 0.000102 17 H -0.040483 0.402680 0.004266 -0.018641 -0.000157 0.000782 18 O 0.175071 -0.034237 0.015757 -0.011501 0.000039 0.000169 19 H 0.021262 -0.012882 -0.003021 0.001672 -0.000003 -0.000009 20 H 0.446809 -0.071091 0.012020 -0.025136 -0.000116 0.000130 21 H 0.446809 -0.071091 0.012020 0.023116 0.000106 -0.000055 7 8 9 10 11 12 1 C 0.003030 -0.093707 0.001247 0.001170 0.001170 -0.029734 2 C -0.016642 0.053464 0.027799 -0.022793 -0.022793 0.018013 3 C -0.024510 0.074510 -0.027232 0.002044 0.002044 0.163972 4 C 0.395394 -0.077028 -0.016608 0.028625 -0.025173 -0.345865 5 H -0.030241 -0.021269 0.002435 0.000055 -0.000140 -0.018105 6 H -0.031369 -0.012387 -0.000066 -0.000100 0.001430 0.023240 7 H 0.577202 0.026673 0.000044 -0.000451 -0.000001 -0.009125 8 C 0.026673 5.463738 0.405609 0.392032 0.392032 -0.077028 9 H 0.000044 0.405609 0.565465 -0.030379 -0.030379 -0.016608 10 H -0.000451 0.392032 -0.030379 0.561510 -0.029332 -0.025173 11 H -0.000001 0.392032 -0.030379 -0.029332 0.561510 0.028625 12 C -0.009125 -0.077028 -0.016608 -0.025173 0.028625 5.570183 13 H -0.000012 -0.021269 0.002435 -0.000140 0.000055 0.407139 14 H 0.001681 0.026673 0.000044 -0.000001 -0.000451 0.395394 15 H 0.000001 -0.012387 -0.000066 0.001430 -0.000100 0.383887 16 H -0.000184 -0.014603 0.000063 0.002663 -0.000335 -0.018641 17 H -0.000599 -0.014603 0.000063 -0.000335 0.002663 0.017127 18 O 0.000382 0.005498 0.000037 -0.000012 -0.000012 -0.011501 19 H 0.000029 -0.000518 -0.000001 0.000000 0.000000 0.001672 20 H -0.000346 -0.001286 0.000003 0.000058 -0.000006 0.023116 21 H -0.002189 -0.001286 0.000003 -0.000006 0.000058 -0.025136 13 14 15 16 17 18 1 C 0.001691 0.003030 -0.006409 -0.040483 -0.040483 0.175071 2 C 0.026991 -0.016642 -0.013686 0.402680 0.402680 -0.034237 3 C -0.017876 -0.024510 0.006047 0.004266 0.004266 0.015757 4 C -0.018105 -0.009125 0.023240 0.017127 -0.018641 -0.011501 5 H 0.001859 -0.000012 0.000014 -0.000256 -0.000157 0.000039 6 H 0.000014 0.000001 -0.000405 0.000102 0.000782 0.000169 7 H -0.000012 0.001681 0.000001 -0.000184 -0.000599 0.000382 8 C -0.021269 0.026673 -0.012387 -0.014603 -0.014603 0.005498 9 H 0.002435 0.000044 -0.000066 0.000063 0.000063 0.000037 10 H -0.000140 -0.000001 0.001430 0.002663 -0.000335 -0.000012 11 H 0.000055 -0.000451 -0.000100 -0.000335 0.002663 -0.000012 12 C 0.407139 0.395394 0.383887 -0.018641 0.017127 -0.011501 13 H 0.560845 -0.030241 -0.029807 -0.000157 -0.000256 0.000039 14 H -0.030241 0.577202 -0.031369 -0.000599 -0.000184 0.000382 15 H -0.029807 -0.031369 0.558865 0.000782 0.000102 0.000169 16 H -0.000157 -0.000599 0.000782 0.571503 -0.035377 0.002915 17 H -0.000256 -0.000184 0.000102 -0.035377 0.571503 0.002915 18 O 0.000039 0.000382 0.000169 0.002915 0.002915 8.145754 19 H -0.000003 0.000029 -0.000009 -0.000612 -0.000612 0.225346 20 H 0.000106 -0.002189 -0.000055 -0.008813 0.007884 -0.043319 21 H -0.000116 -0.000346 0.000130 0.007884 -0.008813 -0.043319 19 20 21 1 C 0.021262 0.446809 0.446809 2 C -0.012882 -0.071091 -0.071091 3 C -0.003021 0.012020 0.012020 4 C 0.001672 -0.025136 0.023116 5 H -0.000003 -0.000116 0.000106 6 H -0.000009 0.000130 -0.000055 7 H 0.000029 -0.000346 -0.002189 8 C -0.000518 -0.001286 -0.001286 9 H -0.000001 0.000003 0.000003 10 H 0.000000 0.000058 -0.000006 11 H 0.000000 -0.000006 0.000058 12 C 0.001672 0.023116 -0.025136 13 H -0.000003 0.000106 -0.000116 14 H 0.000029 -0.002189 -0.000346 15 H -0.000009 -0.000055 0.000130 16 H -0.000612 -0.008813 0.007884 17 H -0.000612 0.007884 -0.008813 18 O 0.225346 -0.043319 -0.043319 19 H 0.524963 -0.007507 -0.007507 20 H -0.007507 0.637951 -0.065790 21 H -0.007507 -0.065790 0.637951 Mulliken charges: 1 1 C -0.125388 2 C -0.229840 3 C 0.466841 4 C -0.455452 5 H 0.116808 6 H 0.119626 7 H 0.111231 8 C -0.492855 9 H 0.116095 10 H 0.119135 11 H 0.119135 12 C -0.455452 13 H 0.116808 14 H 0.111231 15 H 0.119626 16 H 0.110076 17 H 0.110076 18 O -0.430571 19 H 0.257712 20 H 0.097578 21 H 0.097578 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069769 2 C -0.009688 3 C 0.466841 4 C -0.107787 8 C -0.138490 12 C -0.107787 18 O -0.172859 Electronic spatial extent (au): = 1021.4688 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0419 Y= -1.2037 Z= 0.0000 Tot= 1.5920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9270 YY= -52.3030 ZZ= -47.8257 XY= -1.9592 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4249 YY= -4.9511 ZZ= -0.4738 XY= -1.9592 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.5162 YYY= -3.9826 ZZZ= 0.0000 XYY= -5.3661 XXY= 17.9382 XXZ= -0.0000 XZZ= -1.2463 YZZ= 4.9239 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.8794 YYYY= -637.7294 ZZZZ= -253.8583 XXXY= 95.4831 XXXZ= -0.0000 YYYX= 127.4670 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -148.4538 XXZZ= -127.6892 YYZZ= -151.2463 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 52.1148 N-N= 3.343561771672D+02 E-N=-1.395238728266D+03 KE= 3.109575719185D+02 Symmetry A' KE= 2.588787076258D+02 Symmetry A" KE= 5.207886429272D+01 B after Tr= 0.038306 -0.000000 -0.024840 Rot= 0.999979 0.000000 0.006554 0.000000 Ang= 0.75 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 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 O,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.52098356 B2=1.5476581 B3=1.53929113 B4=1.09345487 B5=1.09366033 B6=1.09244813 B7=1.53893518 B8=1.09345663 B9=1.09342579 B10=1.09342579 B11=1.53929113 B12=1.09345487 B13=1.09244813 B14=1.09366033 B15=1.0950567 B16=1.0950567 B17=1.43281023 B18=0.96258277 B19=1.09589985 B20=1.09589985 A1=116.91701588 A2=111.08365666 A3=110.57068414 A4=111.13798403 A5=112.04282547 A6=107.62757517 A7=110.94485605 A8=111.14504647 A9=111.14504647 A10=111.08365666 A11=110.57068414 A12=112.04282547 A13=111.13798403 A14=107.63437387 A15=107.63437387 A16=107.13906918 A17=108.79468626 A18=110.88015742 A19=110.88015742 D1=-61.08221311 D2=-174.92701336 D3=-55.38827257 D4=65.39187534 D5=180. D6=180. D7=-60.01443292 D8=60.01443292 D9=61.08221311 D10=174.92701336 D11=-65.39187534 D12=55.38827257 D13=122.89702698 D14=-122.89702698 D15=180. D16=180. D17=-60.01647285 D18=60.01647285 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-1-butano l\\0,1\C,-0.0956186716,0.0000000009,-0.06515939\C,0.0498537201,-0.0000 000015,1.4488514304\C,1.4905272454,-0.0000000002,2.0142764024\C,2.2597 109664,-1.2571661046,1.5700838965\H,3.2436319803,-1.2936327966,2.04570 26255\H,1.7218800125,-2.1676795516,1.849003331\H,2.4195584065,-1.27961 26089,0.4896266504\C,1.388507203,-0.0000000031,3.5498262742\H,2.381554 8851,-0.0000000023,4.0075420141\H,0.8538001319,0.8833060255,3.90960226 71\H,0.8538001347,-0.8833060346,3.909602264\C,2.2597109625,1.257166108 1,1.5700839009\H,3.2436319762,1.2936328015,2.04570263\H,2.4195584025,1 .2796126166,0.4896266548\H,1.7218800057,2.1676795524,1.8490033385\H,-0 .4826300007,0.8762558567,1.8332808007\H,-0.482629998,-0.8762558628,1.8 332807976\O,-1.4989085996,-0.0000000008,-0.354507831\H,-1.6186184753,0 .0000000006,-1.3096178476\H,0.3763875568,0.8868964456,-0.5029051022\H, 0.3763875596,-0.8868964408,-0.5029051053\\Version=ES64L-G16RevC.01\Sta te=1-A'\HF=-312.3962881\RMSD=4.516e-09\RMSF=2.398e-05\Dipole=0.4953333 ,0.,-0.3833535\Quadrupole=-3.8171837,-0.3522621,4.1694457,0.,1.0259389 ,0.\PG=CS [SG(C4H2O1),X(C2H12)]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 19 minutes 34.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 16.2 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 17:09:28 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-1704971/262355/Gau-302083.chk" ----------------------------- C6H14O 3,3-dimethyl-1-butanol ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0956186716,0.0000000009,-0.06515939 C,0,0.0498537201,-0.0000000015,1.4488514304 C,0,1.4905272454,-0.0000000002,2.0142764024 C,0,2.2597109664,-1.2571661046,1.5700838965 H,0,3.2436319803,-1.2936327966,2.0457026255 H,0,1.7218800125,-2.1676795516,1.849003331 H,0,2.4195584065,-1.2796126089,0.4896266504 C,0,1.388507203,-0.0000000031,3.5498262742 H,0,2.3815548851,-0.0000000023,4.0075420141 H,0,0.8538001319,0.8833060255,3.9096022671 H,0,0.8538001347,-0.8833060346,3.909602264 C,0,2.2597109625,1.2571661081,1.5700839009 H,0,3.2436319762,1.2936328015,2.04570263 H,0,2.4195584025,1.2796126166,0.4896266548 H,0,1.7218800057,2.1676795524,1.8490033385 H,0,-0.4826300007,0.8762558567,1.8332808007 H,0,-0.482629998,-0.8762558628,1.8332807976 O,0,-1.4989085996,-0.0000000008,-0.354507831 H,0,-1.6186184753,0.0000000006,-1.3096178476 H,0,0.3763875568,0.8868964456,-0.5029051022 H,0,0.3763875596,-0.8868964408,-0.5029051053 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.521 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.4328 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0959 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5477 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0951 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5393 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5389 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5393 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0937 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0924 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0924 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0937 calculate D2E/DX2 analytically ! ! R20 R(18,19) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 107.1391 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 110.8802 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.8802 calculate D2E/DX2 analytically ! ! A4 A(18,1,20) 109.9478 calculate D2E/DX2 analytically ! ! A5 A(18,1,21) 109.9478 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.0525 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.917 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 107.6344 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 107.6344 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 108.9287 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 108.9287 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.2969 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.0837 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 107.6276 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 111.0837 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.7271 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.5151 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 108.7271 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.5707 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.138 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.0428 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.6868 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.3283 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.8836 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 110.9449 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 111.145 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 111.145 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.8413 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.8413 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.7696 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 110.5707 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 112.0428 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.138 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.3283 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.6868 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 107.8836 calculate D2E/DX2 analytically ! ! A37 A(1,18,19) 108.7947 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -57.103 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 57.103 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -60.0165 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,16) 62.8806 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) 177.0865 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 60.0165 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,16) -177.0865 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,17) -62.8806 calculate D2E/DX2 analytically ! ! D10 D(2,1,18,19) 180.0 calculate D2E/DX2 analytically ! ! D11 D(20,1,18,19) 59.4222 calculate D2E/DX2 analytically ! ! D12 D(21,1,18,19) -59.4222 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -61.0822 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,12) 61.0822 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,4) 176.6904 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,8) 57.7726 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,12) -61.1452 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,4) 61.1452 calculate D2E/DX2 analytically ! ! D20 D(17,2,3,8) -57.7726 calculate D2E/DX2 analytically ! ! D21 D(17,2,3,12) -176.6904 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -174.927 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,6) -55.3883 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,7) 65.3919 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) -56.6718 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,6) 62.867 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,7) -176.3529 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,5) 62.0019 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,6) -178.4594 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,7) -57.6792 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(2,3,8,10) -60.0144 calculate D2E/DX2 analytically ! ! D33 D(2,3,8,11) 60.0144 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,9) 59.5841 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,10) 179.5696 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,11) -60.4015 calculate D2E/DX2 analytically ! ! D37 D(12,3,8,9) -59.5841 calculate D2E/DX2 analytically ! ! D38 D(12,3,8,10) 60.4015 calculate D2E/DX2 analytically ! ! D39 D(12,3,8,11) -179.5696 calculate D2E/DX2 analytically ! ! D40 D(2,3,12,13) 174.927 calculate D2E/DX2 analytically ! ! D41 D(2,3,12,14) -65.3919 calculate D2E/DX2 analytically ! ! D42 D(2,3,12,15) 55.3883 calculate D2E/DX2 analytically ! ! D43 D(4,3,12,13) -62.0019 calculate D2E/DX2 analytically ! ! D44 D(4,3,12,14) 57.6792 calculate D2E/DX2 analytically ! ! D45 D(4,3,12,15) 178.4594 calculate D2E/DX2 analytically ! ! D46 D(8,3,12,13) 56.6718 calculate D2E/DX2 analytically ! ! D47 D(8,3,12,14) 176.3529 calculate D2E/DX2 analytically ! ! D48 D(8,3,12,15) -62.867 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 -0.095619 0.000000 -0.065159 2 6 0 0.049854 -0.000000 1.448851 3 6 0 1.490527 -0.000000 2.014276 4 6 0 2.259711 -1.257166 1.570084 5 1 0 3.243632 -1.293633 2.045703 6 1 0 1.721880 -2.167680 1.849003 7 1 0 2.419558 -1.279613 0.489627 8 6 0 1.388507 -0.000000 3.549826 9 1 0 2.381555 -0.000000 4.007542 10 1 0 0.853800 0.883306 3.909602 11 1 0 0.853800 -0.883306 3.909602 12 6 0 2.259711 1.257166 1.570084 13 1 0 3.243632 1.293633 2.045703 14 1 0 2.419558 1.279613 0.489627 15 1 0 1.721880 2.167680 1.849003 16 1 0 -0.482630 0.876256 1.833281 17 1 0 -0.482630 -0.876256 1.833281 18 8 0 -1.498909 -0.000000 -0.354508 19 1 0 -1.618618 0.000000 -1.309618 20 1 0 0.376388 0.886896 -0.502905 21 1 0 0.376388 -0.886896 -0.502905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520984 0.000000 3 C 2.615323 1.547658 0.000000 4 C 3.130825 2.545316 1.539291 0.000000 5 H 4.156900 3.497133 2.178956 1.093455 0.000000 6 H 3.415575 2.766700 2.186247 1.093660 1.765893 7 H 2.875989 2.858850 2.196603 1.092448 1.760871 8 C 3.907781 2.491202 1.538935 2.501768 2.716130 9 H 4.766895 3.461752 2.183355 2.745271 2.503093 10 H 4.180952 2.735298 2.185843 3.468653 3.731552 11 H 4.180952 2.735298 2.185843 2.754942 3.058396 12 C 3.130825 2.545316 1.539291 2.514332 2.775048 13 H 4.156900 3.497133 2.178956 2.775048 2.587266 14 H 2.875989 2.858850 2.196603 2.761917 3.118022 15 H 3.415575 2.766700 2.186247 3.478020 3.786173 16 H 2.126424 1.095057 2.166549 3.484422 4.317241 17 H 2.126424 1.095057 2.166549 2.781151 3.755577 18 O 1.432810 2.377135 3.814166 4.405876 5.470483 19 H 1.966775 3.223810 4.551380 4.991451 6.047573 20 H 1.095900 2.168539 2.892075 3.527208 4.412618 21 H 1.095900 2.168539 2.892075 2.825118 3.857710 6 7 8 9 10 6 H 0.000000 7 H 1.767293 0.000000 8 C 2.775387 3.473514 0.000000 9 H 3.129424 3.743605 1.093457 0.000000 10 H 3.782611 4.338900 1.093426 1.767443 0.000000 11 H 2.578613 3.782181 1.093426 1.767443 1.766612 12 C 3.478020 2.761917 2.501768 2.745271 2.754942 13 H 3.786173 3.118022 2.716130 2.503093 3.058396 14 H 3.770740 2.559225 3.473514 3.743605 3.782181 15 H 4.335359 3.770740 2.775387 3.129424 2.578613 16 H 3.758411 3.856925 2.686170 3.701188 2.469252 17 H 2.554973 3.223476 2.686170 3.701188 3.032031 18 O 4.464054 4.207654 4.856027 5.838277 4.949556 19 H 5.082780 4.602343 5.714631 6.653839 5.842375 20 H 4.083168 3.139017 4.270317 5.015119 4.438261 21 H 2.997037 2.305188 4.270317 5.015119 4.778259 11 12 13 14 15 11 H 0.000000 12 C 3.468653 0.000000 13 H 3.731552 1.093455 0.000000 14 H 4.338900 1.092448 1.760871 0.000000 15 H 3.782611 1.093660 1.765893 1.767293 0.000000 16 H 3.032031 2.781151 3.755577 3.223476 2.554973 17 H 2.469252 3.484422 4.317241 3.856925 3.758411 18 O 4.949556 4.405876 5.470483 4.207654 4.464054 19 H 5.842375 4.991451 6.047573 4.602343 5.082780 20 H 4.778259 2.825118 3.857710 2.305188 2.997037 21 H 4.438261 3.527208 4.412618 3.139017 4.083168 16 17 18 19 20 16 H 0.000000 17 H 1.752512 0.000000 18 O 2.566528 2.566528 0.000000 19 H 3.454867 3.454867 0.962583 0.000000 20 H 2.489134 3.050308 2.079746 2.327535 0.000000 21 H 3.050308 2.489134 2.079746 2.327535 1.773793 21 21 H 0.000000 Stoichiometry C6H14O Framework group CS[SG(C4H2O),X(C2H12)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384414 1.020452 -0.000000 2 6 0 0.119355 0.792265 -0.000000 3 6 0 0.605015 -0.677218 0.000000 4 6 0 0.119355 -1.420916 1.257166 5 1 0 0.540363 -2.429413 1.293633 6 1 0 0.427317 -0.899171 2.167680 7 1 0 -0.968236 -1.521338 1.279613 8 6 0 2.143848 -0.659465 0.000000 9 1 0 2.546480 -1.676094 0.000000 10 1 0 2.532374 -0.145269 -0.883306 11 1 0 2.532374 -0.145269 0.883306 12 6 0 0.119355 -1.420916 -1.257166 13 1 0 0.540363 -2.429413 -1.293633 14 1 0 -0.968236 -1.521338 -1.279613 15 1 0 0.427317 -0.899171 -2.167680 16 1 0 0.532376 1.302891 -0.876256 17 1 0 0.532376 1.302891 0.876256 18 8 0 -1.596459 2.437485 -0.000000 19 1 0 -2.543577 2.609334 -0.000000 20 1 0 -1.847357 0.573133 -0.886896 21 1 0 -1.847357 0.573133 0.886896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1171705 1.4005719 1.3807300 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 180 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 105 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 334.3561771672 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 168 105 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 168 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262355/Gau-302083.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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') 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) = -312.396288119 A.U. after 1 cycles NFock= 1 Conv=0.12D-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 0.79235988D+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 symmetry-blocked form, NReq=1050378073. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 1.57D-14 2.22D-09 XBig12= 5.07D+01 1.43D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.57D-14 2.22D-09 XBig12= 4.50D+00 3.02D-01. 45 vectors produced by pass 2 Test12= 1.57D-14 2.22D-09 XBig12= 5.98D-02 2.81D-02. 45 vectors produced by pass 3 Test12= 1.57D-14 2.22D-09 XBig12= 3.29D-04 3.13D-03. 45 vectors produced by pass 4 Test12= 1.57D-14 2.22D-09 XBig12= 1.21D-06 1.63D-04. 35 vectors produced by pass 5 Test12= 1.57D-14 2.22D-09 XBig12= 2.10D-09 6.22D-06. 10 vectors produced by pass 6 Test12= 1.57D-14 2.22D-09 XBig12= 1.73D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 1.57D-14 2.22D-09 XBig12= 1.69D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 273 with 45 vectors. Isotropic polarizability for W= 0.000000 79.68 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 -- -19.12291 -10.21441 -10.18506 -10.16118 -10.15763 Alpha occ. eigenvalues -- -10.15762 -10.15581 -1.02095 -0.82856 -0.73446 Alpha occ. eigenvalues -- -0.68881 -0.68774 -0.62151 -0.54101 -0.51093 Alpha occ. eigenvalues -- -0.47675 -0.44715 -0.44370 -0.44076 -0.40775 Alpha occ. eigenvalues -- -0.39085 -0.37718 -0.36832 -0.35877 -0.34850 Alpha occ. eigenvalues -- -0.32483 -0.32473 -0.31577 -0.27858 Alpha virt. eigenvalues -- -0.00329 0.00620 0.02364 0.02427 0.03723 Alpha virt. eigenvalues -- 0.04580 0.05069 0.05801 0.06142 0.06536 Alpha virt. eigenvalues -- 0.07548 0.09113 0.09207 0.09625 0.10275 Alpha virt. eigenvalues -- 0.10687 0.11812 0.12681 0.13141 0.14472 Alpha virt. eigenvalues -- 0.15729 0.15812 0.17087 0.17149 0.17859 Alpha virt. eigenvalues -- 0.19760 0.19863 0.20435 0.22045 0.22160 Alpha virt. eigenvalues -- 0.22492 0.22592 0.23571 0.24162 0.24370 Alpha virt. eigenvalues -- 0.25273 0.25342 0.26208 0.27150 0.27224 Alpha virt. eigenvalues -- 0.27452 0.29062 0.30545 0.31134 0.32029 Alpha virt. eigenvalues -- 0.35862 0.36507 0.38197 0.39763 0.41832 Alpha virt. eigenvalues -- 0.42024 0.43452 0.44986 0.45463 0.49285 Alpha virt. eigenvalues -- 0.49677 0.50222 0.51950 0.52674 0.54728 Alpha virt. eigenvalues -- 0.55469 0.57763 0.58290 0.58551 0.59549 Alpha virt. eigenvalues -- 0.60112 0.60961 0.62329 0.63100 0.63766 Alpha virt. eigenvalues -- 0.64356 0.65546 0.65860 0.69017 0.69310 Alpha virt. eigenvalues -- 0.70828 0.72162 0.73155 0.73948 0.76229 Alpha virt. eigenvalues -- 0.76999 0.78812 0.80556 0.83276 0.86677 Alpha virt. eigenvalues -- 0.88719 0.89432 0.93213 0.93384 0.97501 Alpha virt. eigenvalues -- 1.01806 1.01979 1.04507 1.05652 1.07279 Alpha virt. eigenvalues -- 1.07511 1.07808 1.10922 1.11543 1.12696 Alpha virt. eigenvalues -- 1.15804 1.16876 1.19547 1.21090 1.22239 Alpha virt. eigenvalues -- 1.23442 1.24797 1.25666 1.28346 1.33229 Alpha virt. eigenvalues -- 1.35128 1.35865 1.36353 1.38512 1.38948 Alpha virt. eigenvalues -- 1.45192 1.47822 1.48518 1.49344 1.51836 Alpha virt. eigenvalues -- 1.53670 1.54074 1.55436 1.57124 1.58543 Alpha virt. eigenvalues -- 1.64953 1.73119 1.73873 1.75833 1.79935 Alpha virt. eigenvalues -- 1.86529 1.86963 1.88768 1.89899 1.91406 Alpha virt. eigenvalues -- 1.94548 2.00181 2.00302 2.06687 2.08026 Alpha virt. eigenvalues -- 2.11371 2.12187 2.12605 2.19249 2.22162 Alpha virt. eigenvalues -- 2.23641 2.24052 2.27716 2.28602 2.29764 Alpha virt. eigenvalues -- 2.30792 2.32353 2.35846 2.36578 2.37019 Alpha virt. eigenvalues -- 2.38353 2.40125 2.40421 2.41487 2.43297 Alpha virt. eigenvalues -- 2.43967 2.44867 2.47567 2.50447 2.51498 Alpha virt. eigenvalues -- 2.57079 2.64837 2.65648 2.68031 2.69148 Alpha virt. eigenvalues -- 2.74096 2.74638 2.75749 2.77095 2.78699 Alpha virt. eigenvalues -- 2.88706 2.89002 2.90761 2.93740 2.94540 Alpha virt. eigenvalues -- 2.97888 3.02211 3.16093 3.16401 3.22509 Alpha virt. eigenvalues -- 3.23737 3.24324 3.26336 3.28479 3.29438 Alpha virt. eigenvalues -- 3.31587 3.32945 3.34574 3.37285 3.46577 Alpha virt. eigenvalues -- 3.49058 3.53151 3.55993 3.57487 3.58146 Alpha virt. eigenvalues -- 3.61153 3.61178 3.63350 3.66314 3.66860 Alpha virt. eigenvalues -- 3.69921 3.71095 3.73320 3.74590 3.75811 Alpha virt. eigenvalues -- 3.80548 3.89044 3.93219 3.93743 3.98358 Alpha virt. eigenvalues -- 3.99889 4.04712 4.19446 4.22693 4.23283 Alpha virt. eigenvalues -- 4.24378 4.27725 4.30063 4.35133 4.36835 Alpha virt. eigenvalues -- 4.44330 4.50325 4.50777 4.57710 5.04365 Alpha virt. eigenvalues -- 5.39135 5.81546 6.88374 6.99954 7.03079 Alpha virt. eigenvalues -- 7.16365 7.33970 23.74708 23.95203 23.95774 Alpha virt. eigenvalues -- 24.04502 24.06040 24.09328 49.95725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027788 0.088051 0.153528 -0.029734 0.001691 -0.006409 2 C 0.088051 5.639858 -0.179159 0.018013 0.026991 -0.013686 3 C 0.153528 -0.179159 5.206848 0.163972 -0.017876 0.006047 4 C -0.029734 0.018013 0.163972 5.570182 0.407139 0.383887 5 H 0.001691 0.026991 -0.017876 0.407139 0.560845 -0.029807 6 H -0.006409 -0.013686 0.006047 0.383887 -0.029807 0.558865 7 H 0.003031 -0.016642 -0.024510 0.395394 -0.030241 -0.031369 8 C -0.093707 0.053464 0.074510 -0.077028 -0.021269 -0.012387 9 H 0.001247 0.027799 -0.027232 -0.016608 0.002435 -0.000066 10 H 0.001170 -0.022793 0.002044 0.028625 0.000055 -0.000100 11 H 0.001170 -0.022793 0.002044 -0.025173 -0.000140 0.001430 12 C -0.029734 0.018013 0.163972 -0.345865 -0.018105 0.023240 13 H 0.001691 0.026991 -0.017876 -0.018105 0.001859 0.000014 14 H 0.003031 -0.016642 -0.024510 -0.009125 -0.000012 0.000001 15 H -0.006409 -0.013686 0.006047 0.023240 0.000014 -0.000405 16 H -0.040483 0.402680 0.004266 0.017127 -0.000256 0.000102 17 H -0.040483 0.402680 0.004266 -0.018641 -0.000157 0.000782 18 O 0.175071 -0.034237 0.015757 -0.011501 0.000039 0.000169 19 H 0.021262 -0.012882 -0.003021 0.001672 -0.000003 -0.000009 20 H 0.446809 -0.071091 0.012020 -0.025136 -0.000116 0.000130 21 H 0.446809 -0.071091 0.012020 0.023116 0.000106 -0.000055 7 8 9 10 11 12 1 C 0.003031 -0.093707 0.001247 0.001170 0.001170 -0.029734 2 C -0.016642 0.053464 0.027799 -0.022793 -0.022793 0.018013 3 C -0.024510 0.074510 -0.027232 0.002044 0.002044 0.163972 4 C 0.395394 -0.077028 -0.016608 0.028625 -0.025173 -0.345865 5 H -0.030241 -0.021269 0.002435 0.000055 -0.000140 -0.018105 6 H -0.031369 -0.012387 -0.000066 -0.000100 0.001430 0.023240 7 H 0.577202 0.026673 0.000044 -0.000451 -0.000001 -0.009125 8 C 0.026673 5.463737 0.405609 0.392032 0.392032 -0.077028 9 H 0.000044 0.405609 0.565465 -0.030379 -0.030379 -0.016608 10 H -0.000451 0.392032 -0.030379 0.561510 -0.029332 -0.025173 11 H -0.000001 0.392032 -0.030379 -0.029332 0.561510 0.028625 12 C -0.009125 -0.077028 -0.016608 -0.025173 0.028625 5.570182 13 H -0.000012 -0.021269 0.002435 -0.000140 0.000055 0.407139 14 H 0.001681 0.026673 0.000044 -0.000001 -0.000451 0.395394 15 H 0.000001 -0.012387 -0.000066 0.001430 -0.000100 0.383887 16 H -0.000184 -0.014603 0.000063 0.002663 -0.000335 -0.018641 17 H -0.000599 -0.014603 0.000063 -0.000335 0.002663 0.017127 18 O 0.000382 0.005498 0.000037 -0.000012 -0.000012 -0.011501 19 H 0.000029 -0.000518 -0.000001 0.000000 0.000000 0.001672 20 H -0.000346 -0.001286 0.000003 0.000058 -0.000006 0.023116 21 H -0.002189 -0.001286 0.000003 -0.000006 0.000058 -0.025136 13 14 15 16 17 18 1 C 0.001691 0.003031 -0.006409 -0.040483 -0.040483 0.175071 2 C 0.026991 -0.016642 -0.013686 0.402680 0.402680 -0.034237 3 C -0.017876 -0.024510 0.006047 0.004266 0.004266 0.015757 4 C -0.018105 -0.009125 0.023240 0.017127 -0.018641 -0.011501 5 H 0.001859 -0.000012 0.000014 -0.000256 -0.000157 0.000039 6 H 0.000014 0.000001 -0.000405 0.000102 0.000782 0.000169 7 H -0.000012 0.001681 0.000001 -0.000184 -0.000599 0.000382 8 C -0.021269 0.026673 -0.012387 -0.014603 -0.014603 0.005498 9 H 0.002435 0.000044 -0.000066 0.000063 0.000063 0.000037 10 H -0.000140 -0.000001 0.001430 0.002663 -0.000335 -0.000012 11 H 0.000055 -0.000451 -0.000100 -0.000335 0.002663 -0.000012 12 C 0.407139 0.395394 0.383887 -0.018641 0.017127 -0.011501 13 H 0.560845 -0.030241 -0.029807 -0.000157 -0.000256 0.000039 14 H -0.030241 0.577202 -0.031369 -0.000599 -0.000184 0.000382 15 H -0.029807 -0.031369 0.558865 0.000782 0.000102 0.000169 16 H -0.000157 -0.000599 0.000782 0.571503 -0.035377 0.002915 17 H -0.000256 -0.000184 0.000102 -0.035377 0.571503 0.002915 18 O 0.000039 0.000382 0.000169 0.002915 0.002915 8.145754 19 H -0.000003 0.000029 -0.000009 -0.000612 -0.000612 0.225346 20 H 0.000106 -0.002189 -0.000055 -0.008813 0.007884 -0.043319 21 H -0.000116 -0.000346 0.000130 0.007884 -0.008813 -0.043319 19 20 21 1 C 0.021262 0.446809 0.446809 2 C -0.012882 -0.071091 -0.071091 3 C -0.003021 0.012020 0.012020 4 C 0.001672 -0.025136 0.023116 5 H -0.000003 -0.000116 0.000106 6 H -0.000009 0.000130 -0.000055 7 H 0.000029 -0.000346 -0.002189 8 C -0.000518 -0.001286 -0.001286 9 H -0.000001 0.000003 0.000003 10 H 0.000000 0.000058 -0.000006 11 H 0.000000 -0.000006 0.000058 12 C 0.001672 0.023116 -0.025136 13 H -0.000003 0.000106 -0.000116 14 H 0.000029 -0.002189 -0.000346 15 H -0.000009 -0.000055 0.000130 16 H -0.000612 -0.008813 0.007884 17 H -0.000612 0.007884 -0.008813 18 O 0.225346 -0.043319 -0.043319 19 H 0.524964 -0.007507 -0.007507 20 H -0.007507 0.637951 -0.065790 21 H -0.007507 -0.065790 0.637951 Mulliken charges: 1 1 C -0.125388 2 C -0.229840 3 C 0.466841 4 C -0.455452 5 H 0.116808 6 H 0.119626 7 H 0.111231 8 C -0.492855 9 H 0.116095 10 H 0.119135 11 H 0.119135 12 C -0.455452 13 H 0.116808 14 H 0.111231 15 H 0.119626 16 H 0.110076 17 H 0.110076 18 O -0.430571 19 H 0.257712 20 H 0.097578 21 H 0.097578 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069769 2 C -0.009688 3 C 0.466841 4 C -0.107787 8 C -0.138490 12 C -0.107787 18 O -0.172859 APT charges: 1 1 C 0.496697 2 C 0.042353 3 C 0.140381 4 C 0.034907 5 H -0.023988 6 H -0.022311 7 H -0.023530 8 C 0.045767 9 H -0.028998 10 H -0.022000 11 H -0.022000 12 C 0.034907 13 H -0.023988 14 H -0.023530 15 H -0.022311 16 H -0.030765 17 H -0.030765 18 O -0.629785 19 H 0.236512 20 H -0.063776 21 H -0.063776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.369145 2 C -0.019178 3 C 0.140381 4 C -0.034922 8 C -0.027231 12 C -0.034922 18 O -0.393273 Electronic spatial extent (au): = 1021.4689 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0419 Y= -1.2037 Z= -0.0000 Tot= 1.5920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9271 YY= -52.3030 ZZ= -47.8257 XY= -1.9592 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4249 YY= -4.9511 ZZ= -0.4738 XY= -1.9592 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.5162 YYY= -3.9826 ZZZ= 0.0000 XYY= -5.3661 XXY= 17.9382 XXZ= 0.0000 XZZ= -1.2463 YZZ= 4.9239 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.8794 YYYY= -637.7294 ZZZZ= -253.8583 XXXY= 95.4831 XXXZ= 0.0000 YYYX= 127.4670 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -148.4538 XXZZ= -127.6892 YYZZ= -151.2463 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 52.1148 N-N= 3.343561771672D+02 E-N=-1.395238724092D+03 KE= 3.109575706527D+02 Symmetry A' KE= 2.588787068376D+02 Symmetry A" KE= 5.207886381508D+01 Exact polarizability: 81.745 -5.608 82.231 -0.000 0.000 75.065 Approx polarizability: 108.150 -1.074 109.607 -0.000 0.000 105.680 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.4531 -5.1855 -0.0003 0.0004 0.0007 5.2658 Low frequencies --- 62.3156 106.1372 189.3181 Diagonal vibrational polarizability: 2.2275922 7.4752096 129.7523055 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 62.3019 106.1331 189.3181 Red. masses -- 2.1787 2.3913 3.1091 Frc consts -- 0.0050 0.0159 0.0657 IR Inten -- 11.4996 0.0808 2.1833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.25 0.00 0.00 -0.02 -0.11 0.06 -0.00 2 6 -0.00 -0.00 -0.01 0.00 0.00 0.20 -0.14 -0.09 0.00 3 6 -0.00 0.00 -0.01 0.00 0.00 0.05 -0.04 -0.06 -0.00 4 6 -0.04 -0.03 -0.05 0.09 -0.11 0.02 0.06 -0.14 -0.01 5 1 -0.01 -0.01 -0.03 -0.02 -0.16 -0.16 0.16 -0.10 -0.05 6 1 -0.11 -0.03 -0.02 0.27 -0.26 0.04 0.02 -0.14 0.00 7 1 -0.04 -0.07 -0.11 0.08 0.01 0.15 0.07 -0.25 -0.00 8 6 -0.00 0.00 0.03 -0.00 -0.00 -0.06 -0.04 0.20 -0.00 9 1 -0.00 0.00 -0.03 -0.00 -0.00 -0.10 0.15 0.27 0.00 10 1 0.02 0.06 0.08 -0.07 0.01 -0.09 -0.14 0.27 0.00 11 1 -0.02 -0.06 0.08 0.07 -0.01 -0.09 -0.14 0.27 -0.00 12 6 0.04 0.03 -0.05 -0.09 0.11 0.02 0.06 -0.14 0.01 13 1 0.01 0.01 -0.03 0.02 0.16 -0.16 0.16 -0.10 0.05 14 1 0.04 0.07 -0.11 -0.08 -0.01 0.15 0.07 -0.25 0.00 15 1 0.11 0.03 -0.02 -0.27 0.26 0.04 0.02 -0.14 -0.00 16 1 -0.16 -0.05 -0.11 0.12 0.12 0.33 -0.13 -0.09 0.01 17 1 0.16 0.05 -0.11 -0.12 -0.12 0.33 -0.13 -0.09 -0.01 18 8 0.00 -0.00 -0.16 -0.00 0.00 -0.17 0.17 0.11 -0.00 19 1 0.00 -0.00 0.10 -0.00 -0.00 -0.29 0.21 0.31 0.00 20 1 -0.20 -0.28 0.49 0.13 -0.07 -0.05 -0.19 0.14 -0.00 21 1 0.20 0.28 0.49 -0.13 0.07 -0.05 -0.19 0.14 0.00 4 5 6 A" A" A' Frequencies -- 225.6841 246.9635 264.6669 Red. masses -- 1.0439 1.0963 1.0483 Frc consts -- 0.0313 0.0394 0.0433 IR Inten -- 8.2571 100.8141 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.02 0.01 -0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.02 -0.02 0.00 0.00 3 6 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.03 0.01 -0.01 0.01 -0.01 0.01 0.03 -0.01 -0.00 5 1 -0.27 -0.10 -0.16 0.06 0.02 0.03 -0.28 -0.15 -0.23 6 1 0.22 -0.15 -0.01 -0.03 0.02 0.01 0.38 -0.23 0.00 7 1 -0.05 0.27 0.12 0.02 -0.06 -0.01 -0.00 0.32 0.21 8 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 0.39 -0.00 -0.00 -0.13 0.00 -0.00 -0.00 10 1 0.02 -0.30 -0.14 -0.01 0.11 0.06 0.00 -0.00 -0.00 11 1 -0.02 0.30 -0.14 0.01 -0.11 0.06 0.00 -0.00 0.00 12 6 0.03 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.01 0.00 13 1 0.27 0.10 -0.16 -0.06 -0.02 0.03 -0.28 -0.15 0.23 14 1 0.05 -0.27 0.12 -0.02 0.06 -0.01 -0.00 0.32 -0.21 15 1 -0.22 0.15 -0.01 0.03 -0.02 0.01 0.38 -0.23 -0.00 16 1 -0.01 -0.01 -0.04 0.05 0.02 0.05 -0.02 0.01 0.00 17 1 0.01 0.01 -0.04 -0.05 -0.02 0.05 -0.02 0.01 -0.00 18 8 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.02 0.01 -0.00 19 1 -0.00 -0.00 0.28 0.00 -0.00 0.95 -0.02 0.01 0.00 20 1 -0.03 -0.01 0.03 0.03 0.01 -0.07 -0.02 0.02 0.00 21 1 0.03 0.01 0.03 -0.03 -0.01 -0.07 -0.02 0.02 -0.00 7 8 9 A" A' A" Frequencies -- 274.2870 328.7888 333.0423 Red. masses -- 1.0604 3.5733 2.0799 Frc consts -- 0.0470 0.2276 0.1359 IR Inten -- 0.5429 4.4752 0.0149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.02 -0.19 -0.00 0.00 0.00 -0.04 2 6 0.00 0.00 0.05 -0.04 -0.10 -0.00 0.00 0.00 -0.14 3 6 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.01 4 6 -0.00 -0.01 -0.01 -0.07 0.14 0.06 0.13 -0.11 0.00 5 1 0.19 0.07 0.11 -0.24 0.08 0.16 0.29 -0.04 -0.10 6 1 -0.23 0.11 0.00 0.05 0.20 -0.01 0.13 -0.13 0.02 7 1 0.01 -0.22 -0.14 -0.09 0.34 0.12 0.14 -0.27 0.08 8 6 0.00 -0.00 -0.04 -0.03 0.12 0.00 -0.00 -0.00 0.15 9 1 -0.00 -0.00 0.39 0.10 0.17 0.00 -0.00 -0.00 0.34 10 1 -0.03 -0.38 -0.27 -0.10 0.18 0.00 0.14 -0.10 0.15 11 1 0.03 0.38 -0.27 -0.10 0.18 -0.00 -0.14 0.10 0.15 12 6 0.00 0.01 -0.01 -0.07 0.14 -0.06 -0.13 0.11 0.00 13 1 -0.19 -0.07 0.11 -0.24 0.08 -0.16 -0.29 0.04 -0.10 14 1 -0.01 0.22 -0.14 -0.09 0.34 -0.12 -0.14 0.27 0.08 15 1 0.23 -0.11 0.00 0.05 0.20 0.01 -0.13 0.13 0.02 16 1 0.03 0.05 0.10 -0.10 -0.05 0.00 -0.07 -0.17 -0.27 17 1 -0.03 -0.05 0.10 -0.10 -0.05 -0.00 0.07 0.17 -0.27 18 8 -0.00 0.00 -0.01 0.22 -0.18 -0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 0.05 0.26 0.03 0.00 -0.00 -0.00 0.00 20 1 0.02 -0.00 -0.00 -0.05 -0.15 -0.00 -0.08 0.02 -0.01 21 1 -0.02 0.00 -0.00 -0.05 -0.15 0.00 0.08 -0.02 -0.01 10 11 12 A' A" A' Frequencies -- 342.2378 417.0235 435.8679 Red. masses -- 2.3313 2.0745 2.5406 Frc consts -- 0.1609 0.2126 0.2844 IR Inten -- 0.7363 0.0350 4.8904 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.00 -0.00 -0.00 -0.04 -0.16 -0.05 0.00 2 6 0.11 0.05 -0.00 -0.00 -0.00 -0.09 -0.11 0.01 0.00 3 6 0.02 0.03 0.00 0.00 0.00 0.15 0.12 0.09 -0.00 4 6 -0.11 -0.07 -0.11 -0.09 -0.11 0.08 -0.02 0.02 -0.13 5 1 -0.20 -0.11 -0.23 -0.11 -0.12 -0.02 -0.08 -0.00 -0.19 6 1 -0.18 -0.24 0.02 -0.16 -0.24 0.18 -0.16 -0.10 -0.01 7 1 -0.12 -0.00 -0.26 -0.09 -0.10 -0.03 -0.03 0.07 -0.34 8 6 0.01 0.16 0.00 0.00 -0.00 -0.12 0.16 -0.08 0.00 9 1 0.18 0.23 0.00 -0.00 -0.00 -0.26 -0.03 -0.16 0.00 10 1 -0.07 0.23 0.00 -0.25 -0.00 -0.23 0.27 -0.16 -0.00 11 1 -0.07 0.23 -0.00 0.25 0.00 -0.23 0.27 -0.16 0.00 12 6 -0.11 -0.07 0.11 0.09 0.11 0.08 -0.02 0.02 0.13 13 1 -0.20 -0.11 0.23 0.11 0.12 -0.02 -0.08 -0.00 0.19 14 1 -0.12 -0.00 0.26 0.09 0.10 -0.03 -0.03 0.07 0.34 15 1 -0.18 -0.24 -0.02 0.16 0.24 0.18 -0.16 -0.10 0.01 16 1 0.13 0.02 -0.00 -0.07 -0.25 -0.26 -0.21 0.10 0.00 17 1 0.13 0.02 0.00 0.07 0.25 -0.26 -0.21 0.10 -0.00 18 8 -0.01 -0.05 -0.00 0.00 0.00 0.01 0.06 -0.01 -0.00 19 1 -0.03 -0.15 0.00 0.00 0.00 0.02 0.10 0.18 0.00 20 1 0.17 -0.06 0.00 -0.04 0.02 -0.03 -0.20 0.01 -0.01 21 1 0.17 -0.06 -0.00 0.04 -0.02 -0.03 -0.20 0.01 0.01 13 14 15 A' A' A" Frequencies -- 504.4823 751.6014 795.9076 Red. masses -- 2.5989 3.3751 1.1899 Frc consts -- 0.3897 1.1233 0.4441 IR Inten -- 3.6001 3.5954 0.1343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.00 -0.04 -0.01 0.00 0.00 -0.00 0.05 2 6 0.01 -0.14 -0.00 -0.02 0.24 -0.00 -0.00 -0.00 0.10 3 6 0.12 -0.17 0.00 -0.01 0.07 -0.00 0.00 -0.00 0.02 4 6 -0.06 0.00 0.06 -0.08 -0.11 0.20 0.02 0.02 -0.03 5 1 -0.25 -0.07 0.33 -0.03 -0.09 0.10 -0.01 0.01 0.02 6 1 -0.12 0.14 0.00 -0.07 -0.19 0.25 -0.00 0.05 -0.04 7 1 -0.08 0.22 -0.08 -0.08 -0.18 0.25 0.01 0.06 -0.06 8 6 0.19 0.04 0.00 0.17 0.01 0.00 -0.00 -0.00 0.00 9 1 0.41 0.12 0.00 0.15 0.00 -0.00 0.00 0.00 0.02 10 1 0.08 0.13 0.00 0.21 -0.01 0.00 0.01 -0.01 0.00 11 1 0.08 0.13 -0.00 0.21 -0.01 -0.00 -0.01 0.01 0.00 12 6 -0.06 0.00 -0.06 -0.08 -0.11 -0.20 -0.02 -0.02 -0.03 13 1 -0.25 -0.07 -0.33 -0.03 -0.09 -0.10 0.01 -0.01 0.02 14 1 -0.08 0.22 0.08 -0.08 -0.18 -0.25 -0.01 -0.06 -0.06 15 1 -0.12 0.14 -0.00 -0.07 -0.19 -0.25 0.00 -0.05 -0.04 16 1 0.04 -0.16 0.01 -0.11 0.30 -0.00 -0.36 -0.29 -0.24 17 1 0.04 -0.16 -0.01 -0.11 0.30 0.00 0.36 0.29 -0.24 18 8 -0.10 0.10 -0.00 0.04 -0.05 0.00 0.00 0.00 -0.02 19 1 -0.12 -0.00 0.00 0.07 0.11 -0.00 -0.00 -0.00 0.03 20 1 -0.07 0.10 0.00 0.01 -0.06 -0.01 0.40 0.09 -0.20 21 1 -0.07 0.10 -0.00 0.01 -0.06 0.01 -0.40 -0.09 -0.20 16 17 18 A' A" A' Frequencies -- 911.5562 928.6536 937.8230 Red. masses -- 2.2495 1.8653 1.7101 Frc consts -- 1.1013 0.9478 0.8862 IR Inten -- 9.6410 0.1221 5.1840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 -0.00 0.00 -0.03 -0.04 0.01 -0.00 2 6 0.04 0.18 -0.00 -0.00 0.00 0.02 0.02 0.09 0.00 3 6 0.14 -0.10 -0.00 0.00 -0.00 0.16 -0.09 -0.09 0.00 4 6 0.06 -0.04 -0.01 0.06 0.12 -0.07 -0.03 0.02 -0.09 5 1 -0.18 -0.13 0.27 0.08 0.12 -0.37 0.15 0.09 -0.06 6 1 -0.09 0.08 -0.02 -0.06 -0.16 0.12 0.19 0.16 -0.25 7 1 0.03 0.23 -0.25 0.07 0.01 -0.26 -0.01 -0.11 0.24 8 6 -0.16 -0.05 -0.00 -0.00 0.00 0.08 0.09 -0.09 0.00 9 1 0.10 0.05 0.00 -0.00 -0.00 -0.14 0.59 0.11 -0.00 10 1 -0.30 0.08 0.01 -0.36 -0.02 -0.09 -0.15 0.16 0.03 11 1 -0.30 0.08 -0.01 0.36 0.02 -0.09 -0.15 0.16 -0.03 12 6 0.06 -0.04 0.01 -0.06 -0.12 -0.07 -0.03 0.02 0.09 13 1 -0.18 -0.13 -0.27 -0.08 -0.12 -0.37 0.15 0.09 0.06 14 1 0.03 0.23 0.25 -0.07 -0.01 -0.26 -0.01 -0.11 -0.24 15 1 -0.09 0.08 0.02 0.06 0.16 0.12 0.19 0.16 0.25 16 1 -0.04 0.24 -0.00 0.11 -0.10 0.02 0.00 0.08 -0.01 17 1 -0.04 0.24 0.00 -0.11 0.10 0.02 0.00 0.08 0.01 18 8 0.01 -0.03 -0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 19 1 0.05 0.19 0.00 0.00 0.00 -0.00 0.03 0.11 0.00 20 1 -0.05 -0.03 -0.00 -0.11 -0.04 0.05 -0.01 -0.02 -0.00 21 1 -0.05 -0.03 0.00 0.11 0.04 0.05 -0.01 -0.02 0.00 19 20 21 A" A" A' Frequencies -- 962.2436 993.6134 1007.3471 Red. masses -- 1.2040 1.2877 2.4289 Frc consts -- 0.6568 0.7490 1.4521 IR Inten -- 0.0192 0.0002 4.8995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.13 -0.17 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.06 0.20 -0.06 0.00 3 6 0.00 -0.00 -0.01 -0.00 -0.00 0.05 0.05 0.05 0.00 4 6 0.06 0.02 0.04 0.05 -0.05 -0.04 -0.02 0.05 0.06 5 1 -0.14 -0.06 -0.07 -0.15 -0.11 0.33 0.10 0.09 -0.28 6 1 -0.22 -0.19 0.25 -0.03 0.21 -0.16 -0.04 -0.22 0.22 7 1 0.04 0.11 -0.36 0.02 0.24 -0.14 -0.00 -0.15 0.01 8 6 0.00 -0.00 -0.08 0.00 0.00 0.00 -0.04 -0.05 0.00 9 1 0.00 0.00 0.17 -0.00 -0.00 0.01 0.24 0.07 -0.00 10 1 0.38 0.04 0.11 -0.00 -0.00 0.00 -0.19 0.11 0.03 11 1 -0.38 -0.04 0.11 0.00 0.00 0.00 -0.19 0.11 -0.03 12 6 -0.06 -0.02 0.04 -0.05 0.05 -0.04 -0.02 0.05 -0.06 13 1 0.14 0.06 -0.07 0.15 0.11 0.33 0.10 0.09 0.28 14 1 -0.04 -0.11 -0.36 -0.02 -0.24 -0.14 -0.00 -0.15 -0.01 15 1 0.22 0.19 0.25 0.03 -0.21 -0.16 -0.04 -0.22 -0.22 16 1 -0.00 0.02 0.01 0.16 -0.31 -0.04 0.16 -0.04 -0.01 17 1 0.00 -0.02 0.01 -0.16 0.31 -0.04 0.16 -0.04 0.01 18 8 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.03 0.11 0.00 19 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.38 -0.00 20 1 0.00 -0.01 0.00 -0.23 -0.12 0.11 -0.17 -0.09 -0.01 21 1 -0.00 0.01 0.00 0.23 0.12 0.11 -0.17 -0.09 0.01 22 23 24 A' A' A" Frequencies -- 1040.1684 1062.4374 1097.4571 Red. masses -- 3.8404 1.6292 1.4352 Frc consts -- 2.4481 1.0835 1.0185 IR Inten -- 103.1689 0.5432 0.2663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.31 0.00 0.06 0.11 -0.00 -0.00 -0.00 -0.08 2 6 0.17 -0.04 0.00 -0.10 -0.04 0.00 -0.00 0.00 0.11 3 6 -0.02 0.02 -0.00 0.04 0.01 -0.00 -0.00 0.00 0.02 4 6 0.00 0.01 0.01 0.02 0.05 0.05 -0.07 0.04 -0.01 5 1 0.02 0.01 -0.04 0.02 0.04 -0.22 0.17 0.13 -0.21 6 1 -0.02 -0.04 0.05 -0.10 -0.21 0.24 0.11 -0.05 -0.01 7 1 0.00 -0.01 -0.02 0.02 -0.05 -0.14 -0.04 -0.19 0.22 8 6 0.00 0.04 -0.00 -0.02 -0.11 0.00 0.00 0.00 -0.09 9 1 -0.15 -0.02 0.00 0.45 0.08 -0.00 -0.00 -0.00 0.14 10 1 0.08 -0.04 -0.01 -0.26 0.15 0.04 0.31 0.04 0.08 11 1 0.08 -0.04 0.01 -0.26 0.15 -0.04 -0.31 -0.04 0.08 12 6 0.00 0.01 -0.01 0.02 0.05 -0.05 0.07 -0.04 -0.01 13 1 0.02 0.01 0.04 0.02 0.04 0.22 -0.17 -0.13 -0.21 14 1 0.00 -0.01 0.02 0.02 -0.05 0.14 0.04 0.19 0.22 15 1 -0.02 -0.04 -0.05 -0.10 -0.21 -0.24 -0.11 0.05 -0.01 16 1 0.41 -0.22 0.01 -0.14 0.02 0.01 0.05 -0.33 -0.06 17 1 0.41 -0.22 -0.01 -0.14 0.02 -0.01 -0.05 0.33 -0.06 18 8 0.00 -0.26 -0.00 0.01 -0.05 0.00 0.00 0.00 0.02 19 1 0.12 0.32 0.00 -0.03 -0.33 -0.00 0.00 -0.00 -0.00 20 1 -0.20 0.20 0.02 0.02 0.12 0.01 -0.17 -0.15 0.09 21 1 -0.20 0.20 -0.02 0.02 0.12 -0.01 0.17 0.15 0.09 25 26 27 A' A" A' Frequencies -- 1205.0210 1213.6587 1254.8896 Red. masses -- 1.5856 1.5053 1.6825 Frc consts -- 1.3566 1.3064 1.5610 IR Inten -- 7.3629 3.8445 17.8346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.00 0.00 0.13 0.05 0.05 0.00 2 6 0.07 -0.04 0.00 0.00 0.00 -0.06 -0.07 -0.02 0.00 3 6 0.17 0.04 -0.00 -0.00 -0.00 0.12 0.16 -0.10 0.00 4 6 -0.07 -0.03 -0.02 -0.01 0.00 -0.04 -0.06 0.04 -0.00 5 1 0.14 0.06 0.05 0.03 0.02 0.02 0.12 0.10 -0.12 6 1 0.15 0.05 -0.13 0.06 0.07 -0.10 0.13 -0.08 0.00 7 1 -0.05 -0.10 0.26 -0.01 0.01 0.05 -0.03 -0.17 0.12 8 6 -0.05 0.01 0.00 0.00 -0.00 -0.06 -0.03 0.04 -0.00 9 1 -0.12 -0.01 -0.00 -0.00 -0.00 0.11 -0.19 -0.03 -0.00 10 1 -0.05 -0.00 -0.01 0.17 0.04 0.05 -0.01 -0.06 -0.04 11 1 -0.05 -0.00 0.01 -0.17 -0.04 0.05 -0.01 -0.06 0.04 12 6 -0.07 -0.03 0.02 0.01 -0.00 -0.04 -0.06 0.04 0.00 13 1 0.14 0.06 -0.05 -0.03 -0.02 0.02 0.12 0.10 0.12 14 1 -0.05 -0.10 -0.26 0.01 -0.01 0.05 -0.03 -0.17 -0.12 15 1 0.15 0.05 0.13 -0.06 -0.07 -0.10 0.13 -0.08 -0.00 16 1 -0.16 0.19 0.02 0.34 -0.11 0.05 -0.12 0.05 0.01 17 1 -0.16 0.19 -0.02 -0.34 0.11 0.05 -0.12 0.05 -0.01 18 8 0.02 -0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.03 -0.00 19 1 -0.08 -0.55 -0.00 0.00 -0.00 -0.01 0.10 0.66 0.00 20 1 -0.24 0.22 0.01 -0.02 0.52 -0.11 0.28 -0.16 -0.01 21 1 -0.24 0.22 -0.01 0.02 -0.52 -0.11 0.28 -0.16 0.01 28 29 30 A' A" A" Frequencies -- 1271.9070 1281.5850 1338.8708 Red. masses -- 2.4040 1.5983 1.1854 Frc consts -- 2.2913 1.5467 1.2520 IR Inten -- 21.8549 1.8527 0.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.06 2 6 -0.04 -0.09 -0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.04 3 6 0.06 0.29 0.00 0.00 -0.00 0.19 0.00 0.00 -0.10 4 6 -0.01 -0.09 -0.02 -0.01 -0.02 -0.04 0.00 0.01 0.02 5 1 -0.02 -0.07 0.29 0.10 0.04 0.01 -0.03 -0.01 -0.02 6 1 -0.02 0.14 -0.13 0.07 0.10 -0.13 -0.02 -0.04 0.06 7 1 -0.03 0.13 0.17 -0.01 0.09 0.02 0.00 -0.05 -0.01 8 6 -0.01 -0.10 -0.00 0.00 0.00 -0.06 -0.00 -0.00 0.03 9 1 0.26 0.03 0.00 -0.00 -0.00 0.15 0.00 0.00 -0.11 10 1 -0.18 0.19 0.08 0.16 0.06 0.05 -0.04 -0.05 -0.03 11 1 -0.18 0.19 -0.08 -0.16 -0.06 0.05 0.04 0.05 -0.03 12 6 -0.01 -0.09 0.02 0.01 0.02 -0.04 -0.00 -0.01 0.02 13 1 -0.02 -0.07 -0.29 -0.10 -0.04 0.01 0.03 0.01 -0.02 14 1 -0.03 0.13 -0.17 0.01 -0.09 0.02 -0.00 0.05 -0.01 15 1 -0.02 0.14 0.13 -0.07 -0.10 -0.13 0.02 0.04 0.06 16 1 0.05 -0.13 0.02 -0.00 0.24 0.05 0.47 -0.29 0.02 17 1 0.05 -0.13 -0.02 0.00 -0.24 0.05 -0.47 0.29 0.02 18 8 -0.03 -0.01 0.00 0.00 -0.00 0.03 0.00 0.00 0.01 19 1 0.05 0.41 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.01 20 1 0.19 -0.12 -0.00 0.35 -0.44 0.02 0.34 -0.23 -0.01 21 1 0.19 -0.12 0.00 -0.35 0.44 0.02 -0.34 0.23 -0.01 31 32 33 A' A' A" Frequencies -- 1353.9131 1401.3462 1402.2939 Red. masses -- 1.4572 1.2298 1.2267 Frc consts -- 1.5738 1.4230 1.4212 IR Inten -- 13.2745 8.9278 9.7181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.11 0.11 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 3 6 0.09 -0.00 0.00 0.02 0.01 -0.00 0.00 0.00 0.02 4 6 -0.02 0.02 -0.01 -0.02 -0.03 0.04 0.03 0.04 -0.08 5 1 0.02 0.03 0.07 0.13 0.04 -0.18 -0.16 -0.04 0.37 6 1 0.05 -0.09 0.03 0.12 0.15 -0.12 -0.18 -0.31 0.20 7 1 -0.01 -0.09 0.10 -0.03 0.11 -0.19 0.04 -0.16 0.36 8 6 -0.02 -0.00 -0.00 -0.12 -0.00 0.00 -0.00 -0.00 -0.01 9 1 0.02 0.01 0.00 0.43 0.19 -0.00 0.00 0.00 0.04 10 1 -0.01 -0.01 0.00 0.43 -0.08 0.17 0.00 0.02 0.01 11 1 -0.01 -0.01 -0.00 0.43 -0.08 -0.17 -0.00 -0.02 0.01 12 6 -0.02 0.02 0.01 -0.02 -0.03 -0.04 -0.03 -0.04 -0.08 13 1 0.02 0.03 -0.07 0.13 0.04 0.18 0.16 0.04 0.37 14 1 -0.01 -0.09 -0.10 -0.03 0.11 0.19 -0.04 0.16 0.36 15 1 0.05 -0.09 -0.03 0.12 0.15 0.12 0.18 0.31 0.20 16 1 0.44 -0.41 -0.03 0.03 -0.03 0.01 -0.01 0.03 0.00 17 1 0.44 -0.41 0.03 0.03 -0.03 -0.01 0.01 -0.03 0.00 18 8 0.03 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.04 -0.33 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 0.06 -0.13 -0.01 -0.01 0.01 -0.00 0.02 -0.03 0.00 21 1 0.06 -0.13 0.01 -0.01 0.01 0.00 -0.02 0.03 0.00 34 35 36 A' A' A" Frequencies -- 1432.6197 1448.8472 1483.9905 Red. masses -- 1.2230 1.4059 1.0478 Frc consts -- 1.4789 1.7388 1.3596 IR Inten -- 2.9649 2.6207 0.1054 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.14 -0.08 0.00 -0.00 0.00 0.00 2 6 0.02 -0.01 -0.00 -0.05 0.06 0.00 0.00 0.00 -0.00 3 6 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.02 0.04 -0.07 -0.01 -0.01 0.00 0.03 0.00 0.01 5 1 -0.15 -0.03 0.30 0.09 0.04 0.02 -0.28 -0.13 -0.26 6 1 -0.14 -0.26 0.17 0.02 -0.04 0.01 -0.22 0.27 -0.06 7 1 0.04 -0.15 0.27 -0.01 0.06 -0.00 0.04 -0.17 0.16 8 6 -0.08 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.03 9 1 0.28 0.13 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.40 10 1 0.29 -0.07 0.11 -0.07 0.01 -0.03 -0.17 0.21 0.03 11 1 0.29 -0.07 -0.11 -0.07 0.01 0.03 0.17 -0.21 0.03 12 6 0.02 0.04 0.07 -0.01 -0.01 -0.00 -0.03 -0.00 0.01 13 1 -0.15 -0.03 -0.30 0.09 0.04 -0.02 0.28 0.13 -0.26 14 1 0.04 -0.15 -0.27 -0.01 0.06 0.00 -0.04 0.17 0.16 15 1 -0.14 -0.26 -0.17 0.02 -0.04 -0.01 0.22 -0.27 -0.06 16 1 -0.11 0.01 -0.05 0.09 -0.18 -0.06 0.01 -0.01 -0.00 17 1 -0.11 0.01 0.05 0.09 -0.18 0.06 -0.01 0.01 -0.00 18 8 -0.01 -0.01 -0.00 -0.04 -0.04 -0.00 -0.00 -0.00 0.00 19 1 0.01 0.07 0.00 0.04 0.37 0.00 0.00 -0.00 0.00 20 1 -0.04 0.06 0.00 -0.40 0.43 0.03 0.01 -0.01 0.00 21 1 -0.04 0.06 -0.00 -0.40 0.43 -0.03 -0.01 0.01 0.00 37 38 39 A' A" A' Frequencies -- 1484.9849 1488.7993 1493.9021 Red. masses -- 1.0669 1.0435 1.0699 Frc consts -- 1.3861 1.3628 1.4068 IR Inten -- 0.3873 0.2961 0.5755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.00 2 6 0.04 0.03 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.00 3 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.01 0.01 0.01 -0.02 0.03 0.01 0.01 0.02 0.01 5 1 0.00 0.01 0.12 -0.15 -0.04 0.20 -0.21 -0.08 0.00 6 1 0.22 -0.08 -0.02 0.39 -0.10 -0.06 0.10 0.05 -0.06 7 1 -0.01 -0.08 -0.18 0.01 -0.31 -0.30 0.02 -0.25 -0.06 8 6 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.00 -0.03 0.00 9 1 -0.25 -0.12 -0.00 0.00 0.00 0.28 -0.16 -0.08 -0.00 10 1 0.09 0.33 0.24 -0.12 0.15 0.02 0.10 0.25 0.20 11 1 0.09 0.33 -0.24 0.12 -0.15 0.02 0.10 0.25 -0.20 12 6 -0.01 0.01 -0.01 0.02 -0.03 0.01 0.01 0.02 -0.01 13 1 0.00 0.01 -0.12 0.15 0.04 0.20 -0.21 -0.08 -0.00 14 1 -0.01 -0.08 0.18 -0.01 0.31 -0.30 0.02 -0.25 0.06 15 1 0.22 -0.08 0.02 -0.39 0.10 -0.06 0.10 0.05 0.06 16 1 -0.23 -0.21 -0.26 -0.00 0.01 -0.00 0.26 0.25 0.29 17 1 -0.23 -0.21 0.26 0.00 -0.01 -0.00 0.26 0.25 -0.29 18 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.01 0.04 -0.00 20 1 0.08 0.05 -0.07 0.01 -0.02 -0.00 -0.11 0.00 0.06 21 1 0.08 0.05 0.07 -0.01 0.02 -0.00 -0.11 0.00 -0.06 40 41 42 A" A' A' Frequencies -- 1509.2972 1511.6227 1517.7957 Red. masses -- 1.0584 1.0591 1.0606 Frc consts -- 1.4206 1.4259 1.4396 IR Inten -- 6.0659 8.3824 17.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.00 0.02 0.02 -0.00 2 6 0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 0.01 -0.00 3 6 0.00 -0.00 -0.05 0.04 0.00 0.00 0.01 -0.05 0.00 4 6 -0.02 -0.02 -0.00 0.03 -0.00 0.01 0.01 -0.02 -0.01 5 1 0.30 0.12 0.07 -0.29 -0.14 -0.30 0.21 0.07 -0.11 6 1 -0.04 -0.15 0.09 -0.23 0.31 -0.09 -0.27 -0.01 0.09 7 1 -0.04 0.30 0.01 0.03 -0.19 0.19 -0.02 0.30 0.21 8 6 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.02 0.00 9 1 -0.00 -0.00 0.51 -0.02 -0.00 -0.00 -0.20 -0.09 -0.00 10 1 -0.24 0.27 0.03 0.02 0.03 0.03 0.10 0.25 0.20 11 1 0.24 -0.27 0.03 0.02 0.03 -0.03 0.10 0.25 -0.20 12 6 0.02 0.02 -0.00 0.03 -0.00 -0.01 0.01 -0.02 0.01 13 1 -0.30 -0.12 0.07 -0.29 -0.14 0.30 0.21 0.07 0.11 14 1 0.04 -0.30 0.01 0.03 -0.19 -0.19 -0.02 0.30 -0.21 15 1 0.04 0.15 0.09 -0.23 0.31 0.09 -0.27 -0.01 -0.09 16 1 0.04 -0.04 -0.00 -0.12 -0.17 -0.17 0.01 0.02 0.01 17 1 -0.04 0.04 -0.00 -0.12 -0.17 0.17 0.01 0.02 -0.01 18 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 19 1 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 20 1 0.00 0.01 -0.00 -0.01 0.04 -0.01 -0.12 -0.20 0.17 21 1 -0.00 -0.01 -0.00 -0.01 0.04 0.01 -0.12 -0.20 -0.17 43 44 45 A' A' A' Frequencies -- 1527.5281 2991.7795 3012.6462 Red. masses -- 1.0847 1.0540 1.0379 Frc consts -- 1.4912 5.5585 5.5502 IR Inten -- 1.1272 29.7600 15.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.00 -0.05 -0.04 0.00 -0.00 -0.00 0.00 2 6 0.02 0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.02 0.00 3 6 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 5 1 -0.07 -0.02 0.06 0.02 -0.03 -0.00 0.05 -0.11 0.00 6 1 0.14 -0.01 -0.04 0.01 0.02 0.03 0.03 0.06 0.10 7 1 0.01 -0.12 -0.11 -0.08 -0.01 -0.00 -0.10 -0.01 -0.00 8 6 0.00 0.01 0.00 -0.00 0.00 -0.00 0.04 0.00 0.00 9 1 0.08 0.04 -0.00 0.00 -0.01 0.00 -0.17 0.47 -0.00 10 1 -0.04 -0.10 -0.08 -0.00 -0.00 0.00 -0.17 -0.24 0.41 11 1 -0.04 -0.10 0.08 -0.00 -0.00 -0.00 -0.17 -0.24 -0.41 12 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.07 -0.02 -0.06 0.02 -0.03 0.00 0.05 -0.11 -0.00 14 1 0.01 -0.12 0.11 -0.08 -0.01 0.00 -0.10 -0.01 0.00 15 1 0.14 -0.01 0.04 0.01 0.02 -0.03 0.03 0.06 -0.10 16 1 -0.10 -0.08 -0.10 -0.04 -0.05 0.09 0.10 0.12 -0.23 17 1 -0.10 -0.08 0.10 -0.04 -0.05 -0.09 0.10 0.12 0.23 18 8 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 20 1 -0.32 -0.38 0.38 0.28 0.27 0.57 0.01 0.01 0.02 21 1 -0.32 -0.38 -0.38 0.28 0.27 -0.57 0.01 0.01 -0.02 46 47 48 A" A' A" Frequencies -- 3012.9995 3015.6670 3019.6819 Red. masses -- 1.0527 1.0508 1.0861 Frc consts -- 5.6305 5.6302 5.8348 IR Inten -- 7.7517 60.6521 46.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.01 0.00 0.00 -0.00 -0.07 2 6 0.00 0.00 0.01 0.03 0.04 -0.00 -0.00 -0.00 0.03 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 0.03 0.00 0.01 -0.02 -0.00 0.01 -0.02 5 1 -0.14 0.32 -0.00 0.09 -0.21 0.00 0.10 -0.23 0.00 6 1 -0.11 -0.18 -0.30 0.07 0.12 0.20 0.07 0.13 0.21 7 1 0.34 0.02 0.00 -0.17 -0.01 -0.00 -0.14 -0.01 -0.00 8 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.05 0.13 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.01 -0.04 -0.05 0.09 -0.00 -0.00 0.00 11 1 0.00 0.00 0.01 -0.04 -0.05 -0.09 0.00 0.00 0.00 12 6 0.01 0.01 0.03 0.00 0.01 0.02 0.00 -0.01 -0.02 13 1 0.14 -0.32 -0.00 0.09 -0.21 -0.00 -0.10 0.23 0.00 14 1 -0.34 -0.02 0.00 -0.17 -0.01 0.00 0.14 0.01 -0.00 15 1 0.11 0.18 -0.30 0.07 0.12 -0.20 -0.07 -0.13 0.21 16 1 0.04 0.05 -0.09 -0.21 -0.25 0.46 0.09 0.12 -0.19 17 1 -0.04 -0.05 -0.09 -0.21 -0.25 -0.46 -0.09 -0.12 -0.19 18 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.15 0.14 0.27 -0.05 -0.05 -0.11 0.23 0.22 0.44 21 1 -0.15 -0.14 0.27 -0.05 -0.05 0.11 -0.23 -0.22 0.44 49 50 51 A' A" A" Frequencies -- 3024.2550 3055.5315 3072.8035 Red. masses -- 1.0402 1.1055 1.1021 Frc consts -- 5.6052 6.0813 6.1309 IR Inten -- 7.0944 37.5421 3.0652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.00 2 6 0.02 0.02 -0.00 -0.00 -0.00 -0.08 0.00 0.00 -0.01 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 0.02 -0.01 0.01 0.00 0.01 -0.05 -0.03 5 1 -0.13 0.30 -0.00 0.04 -0.09 0.00 -0.20 0.46 -0.02 6 1 -0.10 -0.17 -0.29 -0.01 -0.01 -0.02 0.13 0.20 0.35 7 1 0.29 0.02 0.00 0.03 0.00 -0.00 -0.07 -0.02 -0.01 8 6 0.02 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.03 9 1 -0.09 0.25 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 10 1 -0.08 -0.12 0.20 0.03 0.05 -0.08 0.09 0.13 -0.21 11 1 -0.08 -0.12 -0.20 -0.03 -0.05 -0.08 -0.09 -0.13 -0.21 12 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.05 -0.03 13 1 -0.13 0.30 0.00 -0.04 0.09 0.00 0.20 -0.46 -0.02 14 1 0.29 0.02 -0.00 -0.03 -0.00 -0.00 0.07 0.02 -0.01 15 1 -0.10 -0.17 0.29 0.01 0.01 -0.02 -0.13 -0.20 0.35 16 1 -0.11 -0.13 0.24 -0.25 -0.30 0.51 -0.02 -0.02 0.04 17 1 -0.11 -0.13 -0.24 0.25 0.30 0.51 0.02 0.02 0.04 18 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.01 0.01 0.01 0.11 0.10 0.21 0.02 0.01 0.03 21 1 0.01 0.01 -0.01 -0.11 -0.10 0.21 -0.02 -0.01 0.03 52 53 54 A' A" A' Frequencies -- 3072.9112 3077.6392 3080.0571 Red. masses -- 1.1020 1.1019 1.1007 Frc consts -- 6.1312 6.1496 6.1525 IR Inten -- 1.7455 36.2607 86.6837 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -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 0.04 0.02 0.03 -0.02 0.00 0.00 -0.04 -0.02 5 1 0.15 -0.35 0.01 -0.09 0.22 -0.00 -0.14 0.32 -0.02 6 1 -0.10 -0.16 -0.27 0.01 -0.01 0.00 0.10 0.17 0.29 7 1 0.03 0.01 0.01 -0.30 -0.03 0.00 0.04 -0.01 -0.01 8 6 0.00 -0.06 0.00 0.00 0.00 -0.08 0.00 -0.07 -0.00 9 1 -0.20 0.53 0.00 0.00 -0.00 -0.02 -0.21 0.53 -0.00 10 1 0.10 0.12 -0.24 -0.20 -0.28 0.46 0.10 0.13 -0.24 11 1 0.10 0.12 0.24 0.20 0.28 0.46 0.10 0.13 0.24 12 6 -0.01 0.04 -0.02 -0.03 0.02 0.00 0.00 -0.04 0.02 13 1 0.15 -0.35 -0.01 0.09 -0.22 -0.00 -0.14 0.32 0.02 14 1 0.03 0.01 -0.01 0.30 0.03 0.00 0.04 -0.01 0.01 15 1 -0.10 -0.16 0.27 -0.01 0.01 0.00 0.10 0.17 -0.29 16 1 0.00 0.00 -0.01 -0.04 -0.05 0.09 0.01 0.01 -0.01 17 1 0.00 0.00 0.01 0.04 0.05 0.09 0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.03 0.03 0.06 0.01 0.00 0.01 21 1 0.00 0.00 -0.00 -0.03 -0.03 0.06 0.01 0.00 -0.01 55 56 57 A" A' A' Frequencies -- 3080.7083 3084.2993 3837.4310 Red. masses -- 1.1011 1.1000 1.0666 Frc consts -- 6.1569 6.1653 9.2544 IR Inten -- 26.0538 69.8220 29.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -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 -0.05 -0.01 -0.02 -0.06 0.00 -0.02 -0.00 0.00 0.00 5 1 0.02 -0.07 -0.00 0.08 -0.23 0.00 0.00 -0.00 -0.00 6 1 0.09 0.18 0.30 0.06 0.13 0.21 -0.00 0.00 -0.00 7 1 0.52 0.04 -0.01 0.60 0.05 -0.01 0.00 0.00 -0.00 8 6 0.00 -0.00 -0.04 0.00 0.01 -0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 -0.01 0.03 -0.06 -0.00 -0.00 -0.00 -0.00 10 1 -0.11 -0.15 0.24 -0.01 -0.01 0.02 -0.00 -0.00 0.00 11 1 0.11 0.15 0.24 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 12 6 0.05 0.01 -0.02 -0.06 0.00 0.02 -0.00 0.00 -0.00 13 1 -0.02 0.07 -0.00 0.08 -0.23 -0.00 0.00 -0.00 0.00 14 1 -0.52 -0.04 -0.01 0.60 0.05 0.01 0.00 0.00 0.00 15 1 -0.09 -0.18 0.30 0.06 0.13 -0.21 -0.00 0.00 0.00 16 1 -0.02 -0.02 0.04 0.01 0.01 -0.01 0.00 -0.00 -0.00 17 1 0.02 0.02 0.04 0.01 0.01 0.01 0.00 -0.00 0.00 18 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.01 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.98 -0.19 -0.00 20 1 -0.02 -0.02 -0.04 0.02 0.02 0.04 0.00 -0.00 0.00 21 1 0.02 0.02 -0.04 0.02 0.02 -0.04 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 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 -- 438.345019 1288.574474 1307.092077 X -0.635246 0.772310 0.000000 Y 0.772310 0.635246 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19759 0.06722 0.06626 Rotational constants (GHZ): 4.11717 1.40057 1.38073 Zero-point vibrational energy 504111.7 (Joules/Mol) 120.48558 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.64 152.70 272.39 324.71 355.33 (Kelvin) 380.80 394.64 473.05 479.17 492.40 600.00 627.12 725.84 1081.39 1145.13 1311.53 1336.13 1349.32 1384.45 1429.59 1449.35 1496.57 1528.61 1579.00 1733.76 1746.18 1805.51 1829.99 1843.91 1926.34 1947.98 2016.22 2017.59 2061.22 2084.57 2135.13 2136.56 2142.05 2149.39 2171.54 2174.89 2183.77 2197.77 4304.50 4334.53 4335.03 4338.87 4344.65 4351.23 4396.23 4421.08 4421.23 4428.04 4431.52 4432.45 4437.62 5521.21 Zero-point correction= 0.192006 (Hartree/Particle) Thermal correction to Energy= 0.201483 Thermal correction to Enthalpy= 0.202427 Thermal correction to Gibbs Free Energy= 0.158467 Sum of electronic and zero-point Energies= -312.204282 Sum of electronic and thermal Energies= -312.194805 Sum of electronic and thermal Enthalpies= -312.193861 Sum of electronic and thermal Free Energies= -312.237821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.433 34.673 92.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.780 Rotational 0.889 2.981 28.092 Vibrational 124.655 28.712 24.650 Vibration 1 0.597 1.972 4.383 Vibration 2 0.605 1.944 3.338 Vibration 3 0.633 1.855 2.234 Vibration 4 0.650 1.802 1.913 Vibration 5 0.661 1.768 1.752 Vibration 6 0.671 1.738 1.631 Vibration 7 0.677 1.721 1.569 Vibration 8 0.712 1.618 1.266 Vibration 9 0.715 1.610 1.245 Vibration 10 0.721 1.591 1.202 Vibration 11 0.780 1.433 0.902 Vibration 12 0.796 1.392 0.840 Vibration 13 0.860 1.240 0.647 Q Log10(Q) Ln(Q) Total Bot 0.128884D-72 -72.889801 -167.834970 Total V=0 0.267145D+16 15.426747 35.521397 Vib (Bot) 0.103328D-85 -85.985784 -197.989584 Vib (Bot) 1 0.331364D+01 0.520305 1.198048 Vib (Bot) 2 0.193132D+01 0.285854 0.658204 Vib (Bot) 3 0.105742D+01 0.024249 0.055836 Vib (Bot) 4 0.874350D+00 -0.058315 -0.134274 Vib (Bot) 5 0.791416D+00 -0.101595 -0.233932 Vib (Bot) 6 0.732175D+00 -0.135385 -0.311736 Vib (Bot) 7 0.703046D+00 -0.153016 -0.352333 Vib (Bot) 8 0.568709D+00 -0.245110 -0.564387 Vib (Bot) 9 0.559975D+00 -0.251831 -0.579863 Vib (Bot) 10 0.541792D+00 -0.266168 -0.612874 Vib (Bot) 11 0.422009D+00 -0.374678 -0.862728 Vib (Bot) 12 0.397914D+00 -0.400211 -0.921519 Vib (Bot) 13 0.324487D+00 -0.488803 -1.125510 Vib (V=0) 0.214173D+03 2.330764 5.366783 Vib (V=0) 1 0.385115D+01 0.585591 1.348372 Vib (V=0) 2 0.249499D+01 0.397069 0.914286 Vib (V=0) 3 0.166968D+01 0.222633 0.512631 Vib (V=0) 4 0.150722D+01 0.178176 0.410266 Vib (V=0) 5 0.143613D+01 0.157194 0.361952 Vib (V=0) 6 0.138661D+01 0.141955 0.326863 Vib (V=0) 7 0.136271D+01 0.134404 0.309477 Vib (V=0) 8 0.125725D+01 0.099422 0.228928 Vib (V=0) 9 0.125071D+01 0.097158 0.223715 Vib (V=0) 10 0.123725D+01 0.092458 0.212892 Vib (V=0) 11 0.115429D+01 0.062314 0.143483 Vib (V=0) 12 0.113901D+01 0.056528 0.130161 Vib (V=0) 13 0.109606D+01 0.039836 0.091725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405528D+08 7.608021 17.518116 Rotational 0.307582D+06 5.487961 12.636498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063595 -0.000000000 -0.000053126 2 6 -0.000032808 -0.000000000 0.000066265 3 6 -0.000024824 0.000000000 -0.000028882 4 6 0.000028441 -0.000055905 -0.000016929 5 1 -0.000008438 0.000015978 0.000009848 6 1 -0.000006779 0.000003198 0.000000669 7 1 -0.000006711 0.000008874 0.000008449 8 6 -0.000002790 -0.000000000 0.000050776 9 1 -0.000003546 0.000000000 -0.000010662 10 1 -0.000000423 -0.000006031 -0.000013319 11 1 -0.000000423 0.000006031 -0.000013319 12 6 0.000028441 0.000055905 -0.000016929 13 1 -0.000008438 -0.000015978 0.000009848 14 1 -0.000006711 -0.000008874 0.000008449 15 1 -0.000006779 -0.000003198 0.000000669 16 1 0.000020980 -0.000005169 -0.000013558 17 1 0.000020980 0.000005169 -0.000013558 18 8 0.000084662 0.000000000 -0.000009676 19 1 -0.000013484 -0.000000000 0.000014008 20 1 0.000001122 0.000013033 0.000010488 21 1 0.000001122 -0.000013033 0.000010488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084662 RMS 0.000023978 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067982 RMS 0.000011384 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 --- 0.00091 0.00175 0.00231 0.00324 0.00342 Eigenvalues --- 0.00418 0.03498 0.03821 0.04496 0.04498 Eigenvalues --- 0.04559 0.04589 0.04622 0.04636 0.04669 Eigenvalues --- 0.04770 0.04815 0.05079 0.06359 0.07318 Eigenvalues --- 0.10081 0.10521 0.11788 0.11820 0.11960 Eigenvalues --- 0.12427 0.12727 0.13840 0.14132 0.14240 Eigenvalues --- 0.14691 0.15041 0.15777 0.17521 0.17612 Eigenvalues --- 0.19927 0.23777 0.26306 0.26317 0.26445 Eigenvalues --- 0.28901 0.30829 0.31638 0.32343 0.32566 Eigenvalues --- 0.32782 0.32830 0.32885 0.33025 0.33073 Eigenvalues --- 0.33236 0.33364 0.33946 0.33947 0.34118 Eigenvalues --- 0.36772 0.52997 Angle between quadratic step and forces= 53.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012617 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.98D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87424 0.00002 0.00000 0.00015 0.00015 2.87439 R2 2.70762 -0.00007 0.00000 -0.00029 -0.00029 2.70733 R3 2.07095 0.00001 0.00000 0.00002 0.00002 2.07097 R4 2.07095 0.00001 0.00000 0.00002 0.00002 2.07097 R5 2.92465 -0.00002 0.00000 -0.00008 -0.00008 2.92457 R6 2.06936 -0.00002 0.00000 -0.00007 -0.00007 2.06929 R7 2.06936 -0.00002 0.00000 -0.00007 -0.00007 2.06929 R8 2.90884 0.00003 0.00000 0.00013 0.00013 2.90897 R9 2.90817 0.00001 0.00000 0.00010 0.00010 2.90827 R10 2.90884 0.00003 0.00000 0.00013 0.00013 2.90897 R11 2.06633 -0.00000 0.00000 -0.00002 -0.00002 2.06631 R12 2.06672 0.00000 0.00000 -0.00001 -0.00001 2.06671 R13 2.06443 -0.00001 0.00000 -0.00003 -0.00003 2.06440 R14 2.06633 -0.00001 0.00000 -0.00003 -0.00003 2.06631 R15 2.06628 -0.00001 0.00000 -0.00003 -0.00003 2.06624 R16 2.06628 -0.00001 0.00000 -0.00003 -0.00003 2.06624 R17 2.06633 -0.00000 0.00000 -0.00002 -0.00002 2.06631 R18 2.06443 -0.00001 0.00000 -0.00003 -0.00003 2.06440 R19 2.06672 0.00000 0.00000 -0.00001 -0.00001 2.06671 R20 1.81902 -0.00001 0.00000 -0.00003 -0.00003 1.81898 A1 1.86993 -0.00000 0.00000 -0.00001 -0.00001 1.86992 A2 1.93522 -0.00001 0.00000 -0.00015 -0.00015 1.93508 A3 1.93522 -0.00001 0.00000 -0.00015 -0.00015 1.93508 A4 1.91895 0.00001 0.00000 0.00009 0.00009 1.91904 A5 1.91895 0.00001 0.00000 0.00009 0.00009 1.91904 A6 1.88587 0.00001 0.00000 0.00013 0.00013 1.88601 A7 2.04059 -0.00000 0.00000 -0.00010 -0.00010 2.04049 A8 1.87857 0.00000 0.00000 -0.00002 -0.00002 1.87855 A9 1.87857 0.00000 0.00000 -0.00002 -0.00002 1.87855 A10 1.90116 -0.00000 0.00000 -0.00003 -0.00003 1.90113 A11 1.90116 -0.00000 0.00000 -0.00003 -0.00003 1.90113 A12 1.85523 0.00001 0.00000 0.00023 0.00023 1.85546 A13 1.93878 0.00000 0.00000 0.00007 0.00007 1.93884 A14 1.87846 -0.00000 0.00000 -0.00006 -0.00006 1.87840 A15 1.93878 0.00000 0.00000 0.00007 0.00007 1.93884 A16 1.89765 -0.00000 0.00000 -0.00006 -0.00006 1.89759 A17 1.91140 0.00000 0.00000 0.00003 0.00003 1.91143 A18 1.89765 -0.00000 0.00000 -0.00006 -0.00006 1.89759 A19 1.92982 -0.00002 0.00000 -0.00019 -0.00019 1.92963 A20 1.93972 -0.00000 0.00000 -0.00005 -0.00005 1.93968 A21 1.95552 -0.00001 0.00000 -0.00008 -0.00008 1.95544 A22 1.87949 0.00001 0.00000 0.00012 0.00012 1.87961 A23 1.87323 0.00002 0.00000 0.00013 0.00013 1.87336 A24 1.88292 0.00001 0.00000 0.00008 0.00008 1.88301 A25 1.93635 -0.00001 0.00000 -0.00006 -0.00006 1.93630 A26 1.93985 -0.00001 0.00000 -0.00010 -0.00010 1.93975 A27 1.93985 -0.00001 0.00000 -0.00010 -0.00010 1.93975 A28 1.88219 0.00001 0.00000 0.00010 0.00010 1.88229 A29 1.88219 0.00001 0.00000 0.00010 0.00010 1.88229 A30 1.88093 0.00001 0.00000 0.00005 0.00005 1.88099 A31 1.92982 -0.00002 0.00000 -0.00019 -0.00019 1.92963 A32 1.95552 -0.00001 0.00000 -0.00008 -0.00008 1.95544 A33 1.93972 -0.00000 0.00000 -0.00005 -0.00005 1.93968 A34 1.87323 0.00002 0.00000 0.00013 0.00013 1.87336 A35 1.87949 0.00001 0.00000 0.00012 0.00012 1.87961 A36 1.88292 0.00001 0.00000 0.00008 0.00008 1.88301 A37 1.89883 0.00003 0.00000 0.00026 0.00026 1.89909 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.99663 -0.00001 0.00000 -0.00012 -0.00012 -0.99676 D3 0.99663 0.00001 0.00000 0.00012 0.00012 0.99676 D4 -1.04749 -0.00000 0.00000 0.00001 0.00001 -1.04747 D5 1.09747 -0.00001 0.00000 -0.00011 -0.00011 1.09736 D6 3.09074 0.00000 0.00000 0.00014 0.00014 3.09088 D7 1.04749 0.00000 0.00000 -0.00001 -0.00001 1.04747 D8 -3.09074 -0.00000 0.00000 -0.00014 -0.00014 -3.09088 D9 -1.09747 0.00001 0.00000 0.00011 0.00011 -1.09736 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03711 0.00001 0.00000 0.00014 0.00014 1.03725 D12 -1.03711 -0.00001 0.00000 -0.00014 -0.00014 -1.03725 D13 -1.06609 -0.00000 0.00000 -0.00007 -0.00007 -1.06615 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 1.06609 0.00000 0.00000 0.00007 0.00007 1.06615 D16 3.08383 0.00000 0.00000 0.00006 0.00006 3.08388 D17 1.00832 0.00000 0.00000 0.00012 0.00012 1.00844 D18 -1.06719 0.00001 0.00000 0.00019 0.00019 -1.06700 D19 1.06719 -0.00001 0.00000 -0.00019 -0.00019 1.06700 D20 -1.00832 -0.00000 0.00000 -0.00012 -0.00012 -1.00844 D21 -3.08383 -0.00000 0.00000 -0.00006 -0.00006 -3.08388 D22 -3.05305 0.00000 0.00000 0.00029 0.00029 -3.05276 D23 -0.96671 0.00000 0.00000 0.00029 0.00029 -0.96642 D24 1.14130 0.00000 0.00000 0.00031 0.00031 1.14161 D25 -0.98911 -0.00000 0.00000 0.00023 0.00023 -0.98888 D26 1.09724 -0.00000 0.00000 0.00022 0.00022 1.09746 D27 -3.07794 0.00000 0.00000 0.00024 0.00024 -3.07769 D28 1.08214 -0.00000 0.00000 0.00014 0.00014 1.08228 D29 -3.11470 -0.00000 0.00000 0.00013 0.00013 -3.11457 D30 -1.00669 -0.00000 0.00000 0.00015 0.00015 -1.00654 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -1.04745 0.00000 0.00000 0.00003 0.00003 -1.04742 D33 1.04745 -0.00000 0.00000 -0.00003 -0.00003 1.04742 D34 1.03994 0.00000 0.00000 -0.00002 -0.00002 1.03992 D35 3.13408 0.00000 0.00000 0.00001 0.00001 3.13409 D36 -1.05421 -0.00000 0.00000 -0.00005 -0.00005 -1.05425 D37 -1.03994 -0.00000 0.00000 0.00002 0.00002 -1.03992 D38 1.05421 0.00000 0.00000 0.00005 0.00005 1.05425 D39 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D40 3.05305 -0.00000 0.00000 -0.00029 -0.00029 3.05276 D41 -1.14130 -0.00000 0.00000 -0.00031 -0.00031 -1.14161 D42 0.96671 -0.00000 0.00000 -0.00029 -0.00029 0.96642 D43 -1.08214 0.00000 0.00000 -0.00014 -0.00014 -1.08228 D44 1.00669 0.00000 0.00000 -0.00015 -0.00015 1.00654 D45 3.11470 0.00000 0.00000 -0.00013 -0.00013 3.11457 D46 0.98911 0.00000 0.00000 -0.00023 -0.00023 0.98888 D47 3.07794 -0.00000 0.00000 -0.00024 -0.00024 3.07769 D48 -1.09724 0.00000 0.00000 -0.00022 -0.00022 -1.09746 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-4.762122D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.521 -DE/DX = 0.0 ! ! R2 R(1,18) 1.4328 -DE/DX = -0.0001 ! ! R3 R(1,20) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5477 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5393 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5389 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5393 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0924 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0935 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0934 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0934 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0924 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0937 -DE/DX = 0.0 ! ! R20 R(18,19) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,18) 107.1391 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.8802 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.8802 -DE/DX = 0.0 ! ! A4 A(18,1,20) 109.9478 -DE/DX = 0.0 ! ! A5 A(18,1,21) 109.9478 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.0525 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.917 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.6344 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.6344 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.9287 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.9287 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.2969 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0837 -DE/DX = 0.0 ! ! A14 A(2,3,8) 107.6276 -DE/DX = 0.0 ! ! A15 A(2,3,12) 111.0837 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.7271 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.5151 -DE/DX = 0.0 ! ! A18 A(8,3,12) 108.7271 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5707 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.138 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0428 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6868 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3283 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8836 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.9449 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.145 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.145 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.8413 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.8413 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.7696 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.5707 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.0428 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.138 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.3283 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.6868 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.8836 -DE/DX = 0.0 ! ! A37 A(1,18,19) 108.7947 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -57.103 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 57.103 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -60.0165 -DE/DX = 0.0 ! ! D5 D(20,1,2,16) 62.8806 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 177.0865 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 60.0165 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) -177.0865 -DE/DX = 0.0 ! ! D9 D(21,1,2,17) -62.8806 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) 180.0 -DE/DX = 0.0 ! ! D11 D(20,1,18,19) 59.4222 -DE/DX = 0.0 ! ! D12 D(21,1,18,19) -59.4222 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -61.0822 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) 61.0822 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) 176.6904 -DE/DX = 0.0 ! ! D17 D(16,2,3,8) 57.7726 -DE/DX = 0.0 ! ! D18 D(16,2,3,12) -61.1452 -DE/DX = 0.0 ! ! D19 D(17,2,3,4) 61.1452 -DE/DX = 0.0 ! ! D20 D(17,2,3,8) -57.7726 -DE/DX = 0.0 ! ! D21 D(17,2,3,12) -176.6904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -174.927 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -55.3883 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 65.3919 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) -56.6718 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 62.867 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -176.3529 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) 62.0019 -DE/DX = 0.0 ! ! D29 D(12,3,4,6) -178.4594 -DE/DX = 0.0 ! ! D30 D(12,3,4,7) -57.6792 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(2,3,8,10) -60.0144 -DE/DX = 0.0 ! ! D33 D(2,3,8,11) 60.0144 -DE/DX = 0.0 ! ! D34 D(4,3,8,9) 59.5841 -DE/DX = 0.0 ! ! D35 D(4,3,8,10) 179.5696 -DE/DX = 0.0 ! ! D36 D(4,3,8,11) -60.4015 -DE/DX = 0.0 ! ! D37 D(12,3,8,9) -59.5841 -DE/DX = 0.0 ! ! D38 D(12,3,8,10) 60.4015 -DE/DX = 0.0 ! ! D39 D(12,3,8,11) -179.5696 -DE/DX = 0.0 ! ! D40 D(2,3,12,13) 174.927 -DE/DX = 0.0 ! ! D41 D(2,3,12,14) -65.3919 -DE/DX = 0.0 ! ! D42 D(2,3,12,15) 55.3883 -DE/DX = 0.0 ! ! D43 D(4,3,12,13) -62.0019 -DE/DX = 0.0 ! ! D44 D(4,3,12,14) 57.6792 -DE/DX = 0.0 ! ! D45 D(4,3,12,15) 178.4594 -DE/DX = 0.0 ! ! D46 D(8,3,12,13) 56.6718 -DE/DX = 0.0 ! ! D47 D(8,3,12,14) 176.3529 -DE/DX = 0.0 ! ! D48 D(8,3,12,15) -62.867 -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 0.626351D+00 0.159202D+01 0.531042D+01 x 0.495333D+00 0.125901D+01 0.419961D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.383354D+00 -0.974387D+00 -0.325021D+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 0.796806D+02 0.118074D+02 0.131376D+02 aniso 0.119349D+02 0.176857D+01 0.196780D+01 xx 0.816165D+02 0.120943D+02 0.134567D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.750653D+02 0.111235D+02 0.123766D+02 zx 0.560060D+01 0.829924D+00 0.923414D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.823599D+02 0.122045D+02 0.135793D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.20796886 -0.00000000 -0.06753359 6 2.22288446 -0.00000000 -1.60122891 6 4.73415297 -0.00000001 -0.10219329 6 4.95996620 2.37569963 1.56105715 1 6.80874746 2.44461169 2.48137212 1 4.75474315 4.09632067 0.43470371 1 3.53016440 2.41811738 3.04958983 6 6.91094696 -0.00000001 -2.03066354 1 8.74352909 -0.00000001 -1.07600282 1 6.83017239 -1.66920649 -3.24586670 1 6.83017239 1.66920647 -3.24586670 6 4.95996619 -2.37569964 1.56105715 1 6.80874745 -2.44461170 2.48137212 1 3.53016439 -2.41811739 3.04958983 1 4.75474315 -4.09632068 0.43470371 1 2.18152443 -1.65588359 -2.84162334 1 2.18152443 1.65588359 -2.84162334 8 -2.26341947 -0.00000000 -1.83000997 1 -3.82923136 0.00000000 -0.90423520 1 -0.31623488 -1.67599138 1.14414611 1 -0.31623488 1.67599138 1.14414611 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.626351D+00 0.159202D+01 0.531042D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.626351D+00 0.159202D+01 0.531042D+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 0.796806D+02 0.118074D+02 0.131376D+02 aniso 0.119349D+02 0.176857D+01 0.196780D+01 xx 0.875030D+02 0.129666D+02 0.144273D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.750653D+02 0.111235D+02 0.123766D+02 zx 0.104484D+01 0.154829D+00 0.172271D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.764734D+02 0.113322D+02 0.126088D+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-1-butanol\\0,1\C,-0.0956186716,0.000 0000009,-0.06515939\C,0.0498537201,-0.0000000015,1.4488514304\C,1.4905 272454,-0.0000000002,2.0142764024\C,2.2597109664,-1.2571661046,1.57008 38965\H,3.2436319803,-1.2936327966,2.0457026255\H,1.7218800125,-2.1676 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I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 26 minutes 44.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 41.5 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 17:11:10 2025.