Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513427/Gau-20683.inp" -scrdir="/scratch/webmo-13362/513427/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20684. 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 1-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C6H14O2 pinacol starting material --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 O 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 17 B19 1 A18 2 D17 0 O 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.5 B11 1.05 B12 1.54 B13 1.09 B14 1.09 B15 1.09 B16 1.54 B17 1.09 B18 1.09 B19 1.09 B20 1.5 B21 1.05 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 A20 109.47122 D1 180. D2 -60. D3 60. D4 -120. D5 180. D6 -60. D7 60. D8 120. D9 -180. D10 -60. D11 180. D12 -60. D13 60. D14 180. D15 180. D16 -60. D17 60. D18 60. D19 -180. 20 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(1,13) 1.54 estimate D2E/DX2 ! ! R3 R(1,17) 1.54 estimate D2E/DX2 ! ! R4 R(1,21) 1.5 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,11) 1.5 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.09 estimate D2E/DX2 ! ! R12 R(7,9) 1.09 estimate D2E/DX2 ! ! R13 R(7,10) 1.09 estimate D2E/DX2 ! ! R14 R(11,12) 1.05 estimate D2E/DX2 ! ! R15 R(13,14) 1.09 estimate D2E/DX2 ! ! R16 R(13,15) 1.09 estimate D2E/DX2 ! ! R17 R(13,16) 1.09 estimate D2E/DX2 ! ! R18 R(17,18) 1.09 estimate D2E/DX2 ! ! R19 R(17,19) 1.09 estimate D2E/DX2 ! ! R20 R(17,20) 1.09 estimate D2E/DX2 ! ! R21 R(21,22) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,21) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,21) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.4712 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A22 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A23 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A25 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,15) 109.4712 estimate D2E/DX2 ! ! A28 A(1,13,16) 109.4712 estimate D2E/DX2 ! ! A29 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A30 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A31 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A32 A(1,17,18) 109.4712 estimate D2E/DX2 ! ! A33 A(1,17,19) 109.4712 estimate D2E/DX2 ! ! A34 A(1,17,20) 109.4712 estimate D2E/DX2 ! ! A35 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A36 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A37 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! A38 A(1,21,22) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -180.0 estimate D2E/DX2 ! ! D3 D(13,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(17,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,11) -60.0 estimate D2E/DX2 ! ! D7 D(21,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(21,1,2,7) -60.0 estimate D2E/DX2 ! ! D9 D(21,1,2,11) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,13,14) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,13,15) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,13,16) 60.0 estimate D2E/DX2 ! ! D13 D(17,1,13,14) -60.0 estimate D2E/DX2 ! ! D14 D(17,1,13,15) 60.0 estimate D2E/DX2 ! ! D15 D(17,1,13,16) 180.0 estimate D2E/DX2 ! ! D16 D(21,1,13,14) 60.0 estimate D2E/DX2 ! ! D17 D(21,1,13,15) 180.0 estimate D2E/DX2 ! ! D18 D(21,1,13,16) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,17,18) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,17,19) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,17,20) 60.0 estimate D2E/DX2 ! ! D22 D(13,1,17,18) 60.0 estimate D2E/DX2 ! ! D23 D(13,1,17,19) 180.0 estimate D2E/DX2 ! ! D24 D(13,1,17,20) -60.0 estimate D2E/DX2 ! ! D25 D(21,1,17,18) -60.0 estimate D2E/DX2 ! ! D26 D(21,1,17,19) 60.0 estimate D2E/DX2 ! ! D27 D(21,1,17,20) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,21,22) 180.0 estimate D2E/DX2 ! ! D29 D(13,1,21,22) -60.0 estimate D2E/DX2 ! ! D30 D(17,1,21,22) 60.0 estimate D2E/DX2 ! ! D31 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D32 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D33 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D34 D(7,2,3,4) -60.0 estimate D2E/DX2 ! ! D35 D(7,2,3,5) 60.0 estimate D2E/DX2 ! ! D36 D(7,2,3,6) 180.0 estimate D2E/DX2 ! ! D37 D(11,2,3,4) 60.0 estimate D2E/DX2 ! ! D38 D(11,2,3,5) 180.0 estimate D2E/DX2 ! ! D39 D(11,2,3,6) -60.0 estimate D2E/DX2 ! ! D40 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D41 D(1,2,7,9) -60.0 estimate D2E/DX2 ! ! D42 D(1,2,7,10) 60.0 estimate D2E/DX2 ! ! D43 D(3,2,7,8) 60.0 estimate D2E/DX2 ! ! D44 D(3,2,7,9) 180.0 estimate D2E/DX2 ! ! D45 D(3,2,7,10) -60.0 estimate D2E/DX2 ! ! D46 D(11,2,7,8) -60.0 estimate D2E/DX2 ! ! D47 D(11,2,7,9) 60.0 estimate D2E/DX2 ! ! D48 D(11,2,7,10) 180.0 estimate D2E/DX2 ! ! D49 D(1,2,11,12) 180.0 estimate D2E/DX2 ! ! D50 D(3,2,11,12) -60.0 estimate D2E/DX2 ! ! D51 D(7,2,11,12) 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= 120 maximum allowed number of steps= 132. 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 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 -1.257405 2.053333 8 1 0 -0.725963 -1.257405 3.143333 9 1 0 -1.753625 -1.257405 1.690000 10 1 0 -0.212132 -2.147386 1.690000 11 8 0 -0.707107 1.224745 2.040000 12 1 0 -0.707107 1.224745 3.090000 13 6 0 0.725963 1.257405 -0.513333 14 1 0 0.725963 1.257405 -1.603333 15 1 0 0.212132 2.147386 -0.150000 16 1 0 1.753625 1.257405 -0.150000 17 6 0 -1.451926 0.000000 -0.513333 18 1 0 -1.451926 0.000000 -1.603333 19 1 0 -1.965757 -0.889981 -0.150000 20 1 0 -1.965757 0.889981 -0.150000 21 8 0 0.707107 -1.224745 -0.500000 22 1 0 0.707107 -1.224745 -1.550000 --------------------------------------------------------------------- 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 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 2.740870 8 H 3.462461 2.163046 2.740870 2.514809 3.080996 9 H 2.740870 2.163046 3.462461 3.737486 3.737486 10 H 2.740870 2.163046 2.740870 3.080996 2.514809 11 O 2.482257 1.500000 2.482257 2.716389 3.426188 12 H 3.398250 2.098214 2.690000 2.482794 3.684599 13 C 1.540000 2.514809 2.948875 3.934374 3.317082 14 H 2.163046 3.462461 3.934374 4.963762 4.122426 15 H 2.163046 2.740870 3.317082 4.122426 3.960606 16 H 2.163046 2.740870 2.554754 3.538097 2.835819 17 C 1.540000 2.514809 3.875582 4.669429 4.162607 18 H 2.163046 3.462461 4.669429 5.564459 4.828941 19 H 2.163046 2.740870 4.162607 4.828941 4.340783 20 H 2.163046 2.740870 4.162607 4.828941 4.691553 21 O 1.500000 2.482257 2.928185 3.915180 2.548012 22 H 2.098214 3.398250 3.877985 4.907355 3.491972 6 7 8 9 10 6 H 0.000000 7 C 3.462461 0.000000 8 H 3.737486 1.090000 0.000000 9 H 4.294772 1.090000 1.779963 0.000000 10 H 3.737486 1.090000 1.779963 1.779963 0.000000 11 O 2.716389 2.482257 2.716389 2.716389 3.426188 12 H 3.035830 2.690000 2.482794 3.035830 3.684599 13 C 2.554754 3.875582 4.669429 4.162607 4.162607 14 H 3.538097 4.669429 5.564459 4.828941 4.828941 15 H 2.835819 4.162607 4.828941 4.340783 4.691553 16 H 1.888280 4.162607 4.828941 4.691553 4.340783 17 C 4.162607 2.948875 3.934374 2.554754 3.317082 18 H 4.828941 3.934374 4.963762 3.538097 4.122426 19 H 4.691553 2.554754 3.538097 1.888280 2.835819 20 H 4.340783 3.317082 4.122426 2.835819 3.960606 21 O 3.294293 2.928185 3.915180 3.294293 2.548012 22 H 4.068644 3.877985 4.907355 4.068644 3.491972 11 12 13 14 15 11 O 0.000000 12 H 1.050000 0.000000 13 C 2.928185 3.877985 0.000000 14 H 3.915180 4.907355 1.090000 0.000000 15 H 2.548012 3.491972 1.090000 1.779963 0.000000 16 H 3.294293 4.068644 1.090000 1.779963 1.779963 17 C 2.928185 3.877985 2.514809 2.740870 2.740870 18 H 3.915180 4.907355 2.740870 2.514809 3.080996 19 H 3.294293 4.068644 3.462461 3.737486 3.737486 20 H 2.548012 3.491972 2.740870 3.080996 2.514809 21 O 3.801526 4.570350 2.482257 2.716389 3.426188 22 H 4.570350 5.434114 2.690000 2.482794 3.684599 16 17 18 19 20 16 H 0.000000 17 C 3.462461 0.000000 18 H 3.737486 1.090000 0.000000 19 H 4.294772 1.090000 1.779963 0.000000 20 H 3.737486 1.090000 1.779963 1.779963 0.000000 21 O 2.716389 2.482257 2.716389 2.716389 3.426188 22 H 3.035830 2.690000 2.482794 3.035830 3.684599 21 22 21 O 0.000000 22 H 1.050000 0.000000 Stoichiometry C6H14O2 Framework group C2H[SGH(C2H2O2),X(C4H12)] Deg. of freedom 17 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200401 0.743465 0.000000 2 6 0 0.200401 -0.743465 0.000000 3 6 0 1.034946 -1.050168 1.257405 4 1 0 1.318631 -2.102605 1.257405 5 1 0 1.932632 -0.431896 1.257405 6 1 0 0.444261 -0.833086 2.147386 7 6 0 1.034946 -1.050168 -1.257405 8 1 0 1.318631 -2.102605 -1.257405 9 1 0 0.444261 -0.833086 -2.147386 10 1 0 1.932632 -0.431896 -1.257405 11 8 0 -1.034946 -1.594298 -0.000000 12 1 0 -0.761673 -2.608113 -0.000000 13 6 0 -1.034946 1.050168 1.257405 14 1 0 -1.318631 2.102605 1.257405 15 1 0 -1.932632 0.431896 1.257405 16 1 0 -0.444261 0.833086 2.147386 17 6 0 -1.034946 1.050168 -1.257405 18 1 0 -1.318631 2.102605 -1.257405 19 1 0 -0.444261 0.833086 -2.147386 20 1 0 -1.932632 0.431896 -1.257405 21 8 0 1.034946 1.594298 0.000000 22 1 0 0.761673 2.608113 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3516695 1.7258752 1.7232505 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 45 symmetry adapted cartesian basis functions of BU symmetry. There are 45 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 45 symmetry adapted basis functions of BU symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.7044267650 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 2.76D-03 NBF= 45 29 29 45 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 29 45 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) Virtual (BU) (AG) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (BU) (AG) (AU) (AU) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=76065397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -387.483142861 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (AG) (AU) (BG) Virtual (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (AU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.14564 -19.14564 -10.24103 -10.24082 -10.16565 Alpha occ. eigenvalues -- -10.16565 -10.16564 -10.16564 -0.98837 -0.97506 Alpha occ. eigenvalues -- -0.79231 -0.73957 -0.69884 -0.66651 -0.61361 Alpha occ. eigenvalues -- -0.53692 -0.47269 -0.47230 -0.44186 -0.43837 Alpha occ. eigenvalues -- -0.42495 -0.40840 -0.40449 -0.38154 -0.37915 Alpha occ. eigenvalues -- -0.36941 -0.36597 -0.33523 -0.33489 -0.32224 Alpha occ. eigenvalues -- -0.29490 -0.26673 -0.25456 Alpha virt. eigenvalues -- 0.05139 0.05276 0.11115 0.11391 0.14680 Alpha virt. eigenvalues -- 0.15064 0.15181 0.16534 0.17407 0.18834 Alpha virt. eigenvalues -- 0.19036 0.20635 0.21214 0.22562 0.23144 Alpha virt. eigenvalues -- 0.24157 0.24869 0.26720 0.26865 0.27488 Alpha virt. eigenvalues -- 0.28867 0.50703 0.51613 0.52659 0.54763 Alpha virt. eigenvalues -- 0.56845 0.59718 0.60824 0.60930 0.62964 Alpha virt. eigenvalues -- 0.68030 0.68040 0.68406 0.73235 0.74205 Alpha virt. eigenvalues -- 0.76624 0.78889 0.80168 0.82507 0.85924 Alpha virt. eigenvalues -- 0.86596 0.89202 0.90705 0.90723 0.91132 Alpha virt. eigenvalues -- 0.92558 0.93346 0.95442 0.97077 0.97408 Alpha virt. eigenvalues -- 0.98217 0.99909 1.02543 1.04106 1.04581 Alpha virt. eigenvalues -- 1.07388 1.08422 1.10288 1.16801 1.28420 Alpha virt. eigenvalues -- 1.33600 1.35001 1.36282 1.42087 1.48679 Alpha virt. eigenvalues -- 1.56066 1.57264 1.59480 1.60125 1.71451 Alpha virt. eigenvalues -- 1.73319 1.77392 1.82132 1.83006 1.84459 Alpha virt. eigenvalues -- 1.85869 1.87683 1.88637 1.88969 1.92272 Alpha virt. eigenvalues -- 1.95705 1.98949 2.09331 2.10798 2.16619 Alpha virt. eigenvalues -- 2.17475 2.18424 2.19895 2.23024 2.24398 Alpha virt. eigenvalues -- 2.26054 2.28605 2.29409 2.30708 2.31239 Alpha virt. eigenvalues -- 2.36848 2.37570 2.43201 2.46952 2.47723 Alpha virt. eigenvalues -- 2.58660 2.60089 2.75969 2.79148 2.81099 Alpha virt. eigenvalues -- 2.92651 3.06272 3.69561 3.88945 4.18693 Alpha virt. eigenvalues -- 4.30873 4.30954 4.34082 4.59093 4.71990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.708054 0.366165 -0.056391 0.005685 -0.003664 -0.009787 2 C 0.366165 4.708054 0.371560 -0.028310 -0.025378 -0.027653 3 C -0.056391 0.371560 5.210870 0.356031 0.353019 0.364973 4 H 0.005685 -0.028310 0.356031 0.597210 -0.026416 -0.028556 5 H -0.003664 -0.025378 0.353019 -0.026416 0.545350 -0.026081 6 H -0.009787 -0.027653 0.364973 -0.028556 -0.026081 0.561171 7 C -0.056391 0.371560 -0.074953 -0.006393 -0.000396 0.006184 8 H 0.005685 -0.028310 -0.006393 0.004250 0.000057 -0.000075 9 H -0.009787 -0.027653 0.006184 -0.000075 -0.000071 -0.000224 10 H -0.003664 -0.025378 -0.000396 0.000057 0.000696 -0.000071 11 O -0.040012 0.210748 -0.044218 -0.001768 0.003233 0.001137 12 H 0.005826 -0.015266 -0.004715 0.004409 -0.000071 -0.000308 13 C 0.371560 -0.056391 -0.019067 0.000298 0.000218 0.001428 14 H -0.028310 0.005685 0.000298 -0.000002 -0.000041 -0.000065 15 H -0.025378 -0.003664 0.000218 -0.000041 0.000045 0.000762 16 H -0.027653 -0.009787 0.001428 -0.000065 0.000762 0.004280 17 C 0.371560 -0.056391 0.006878 -0.000157 0.000180 -0.000058 18 H -0.028310 0.005685 -0.000157 0.000003 -0.000007 -0.000004 19 H -0.027653 -0.009787 -0.000058 -0.000004 -0.000005 0.000003 20 H -0.025378 -0.003664 0.000180 -0.000007 -0.000037 -0.000005 21 O 0.210748 -0.040012 -0.002435 0.000137 0.008695 -0.000212 22 H -0.015266 0.005826 -0.000011 0.000003 -0.000206 -0.000052 7 8 9 10 11 12 1 C -0.056391 0.005685 -0.009787 -0.003664 -0.040012 0.005826 2 C 0.371560 -0.028310 -0.027653 -0.025378 0.210748 -0.015266 3 C -0.074953 -0.006393 0.006184 -0.000396 -0.044218 -0.004715 4 H -0.006393 0.004250 -0.000075 0.000057 -0.001768 0.004409 5 H -0.000396 0.000057 -0.000071 0.000696 0.003233 -0.000071 6 H 0.006184 -0.000075 -0.000224 -0.000071 0.001137 -0.000308 7 C 5.210870 0.356031 0.364973 0.353019 -0.044218 -0.004715 8 H 0.356031 0.597210 -0.028556 -0.026416 -0.001768 0.004409 9 H 0.364973 -0.028556 0.561171 -0.026081 0.001137 -0.000308 10 H 0.353019 -0.026416 -0.026081 0.545350 0.003233 -0.000071 11 O -0.044218 -0.001768 0.001137 0.003233 8.342425 0.215352 12 H -0.004715 0.004409 -0.000308 -0.000071 0.215352 0.418669 13 C 0.006878 -0.000157 -0.000058 0.000180 -0.002435 -0.000011 14 H -0.000157 0.000003 -0.000004 -0.000007 0.000137 0.000003 15 H 0.000180 -0.000007 -0.000005 -0.000037 0.008695 -0.000206 16 H -0.000058 -0.000004 0.000003 -0.000005 -0.000212 -0.000052 17 C -0.019067 0.000298 0.001428 0.000218 -0.002435 -0.000011 18 H 0.000298 -0.000002 -0.000065 -0.000041 0.000137 0.000003 19 H 0.001428 -0.000065 0.004280 0.000762 -0.000212 -0.000052 20 H 0.000218 -0.000041 0.000762 0.000045 0.008695 -0.000206 21 O -0.002435 0.000137 -0.000212 0.008695 0.000505 -0.000039 22 H -0.000011 0.000003 -0.000052 -0.000206 -0.000039 0.000003 13 14 15 16 17 18 1 C 0.371560 -0.028310 -0.025378 -0.027653 0.371560 -0.028310 2 C -0.056391 0.005685 -0.003664 -0.009787 -0.056391 0.005685 3 C -0.019067 0.000298 0.000218 0.001428 0.006878 -0.000157 4 H 0.000298 -0.000002 -0.000041 -0.000065 -0.000157 0.000003 5 H 0.000218 -0.000041 0.000045 0.000762 0.000180 -0.000007 6 H 0.001428 -0.000065 0.000762 0.004280 -0.000058 -0.000004 7 C 0.006878 -0.000157 0.000180 -0.000058 -0.019067 0.000298 8 H -0.000157 0.000003 -0.000007 -0.000004 0.000298 -0.000002 9 H -0.000058 -0.000004 -0.000005 0.000003 0.001428 -0.000065 10 H 0.000180 -0.000007 -0.000037 -0.000005 0.000218 -0.000041 11 O -0.002435 0.000137 0.008695 -0.000212 -0.002435 0.000137 12 H -0.000011 0.000003 -0.000206 -0.000052 -0.000011 0.000003 13 C 5.210870 0.356031 0.353019 0.364973 -0.074953 -0.006393 14 H 0.356031 0.597210 -0.026416 -0.028556 -0.006393 0.004250 15 H 0.353019 -0.026416 0.545350 -0.026081 -0.000396 0.000057 16 H 0.364973 -0.028556 -0.026081 0.561171 0.006184 -0.000075 17 C -0.074953 -0.006393 -0.000396 0.006184 5.210870 0.356031 18 H -0.006393 0.004250 0.000057 -0.000075 0.356031 0.597210 19 H 0.006184 -0.000075 -0.000071 -0.000224 0.364973 -0.028556 20 H -0.000396 0.000057 0.000696 -0.000071 0.353019 -0.026416 21 O -0.044218 -0.001768 0.003233 0.001137 -0.044218 -0.001768 22 H -0.004715 0.004409 -0.000071 -0.000308 -0.004715 0.004409 19 20 21 22 1 C -0.027653 -0.025378 0.210748 -0.015266 2 C -0.009787 -0.003664 -0.040012 0.005826 3 C -0.000058 0.000180 -0.002435 -0.000011 4 H -0.000004 -0.000007 0.000137 0.000003 5 H -0.000005 -0.000037 0.008695 -0.000206 6 H 0.000003 -0.000005 -0.000212 -0.000052 7 C 0.001428 0.000218 -0.002435 -0.000011 8 H -0.000065 -0.000041 0.000137 0.000003 9 H 0.004280 0.000762 -0.000212 -0.000052 10 H 0.000762 0.000045 0.008695 -0.000206 11 O -0.000212 0.008695 0.000505 -0.000039 12 H -0.000052 -0.000206 -0.000039 0.000003 13 C 0.006184 -0.000396 -0.044218 -0.004715 14 H -0.000075 0.000057 -0.001768 0.004409 15 H -0.000071 0.000696 0.003233 -0.000071 16 H -0.000224 -0.000071 0.001137 -0.000308 17 C 0.364973 0.353019 -0.044218 -0.004715 18 H -0.028556 -0.026416 -0.001768 0.004409 19 H 0.561171 -0.026081 0.001137 -0.000308 20 H -0.026081 0.545350 0.003233 -0.000071 21 O 0.001137 0.003233 8.342425 0.215352 22 H -0.000308 -0.000071 0.215352 0.418669 Mulliken charges: 1 1 C 0.312359 2 C 0.312359 3 C -0.462844 4 H 0.123712 5 H 0.170119 6 H 0.153213 7 C -0.462844 8 H 0.123712 9 H 0.153213 10 H 0.170119 11 O -0.658117 12 H 0.377357 13 C -0.462844 14 H 0.123712 15 H 0.170119 16 H 0.153213 17 C -0.462844 18 H 0.123712 19 H 0.153213 20 H 0.170119 21 O -0.658117 22 H 0.377357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312359 2 C 0.312359 3 C -0.015799 7 C -0.015799 11 O -0.280760 13 C -0.015799 17 C -0.015799 21 O -0.280760 Electronic spatial extent (au): = 985.1412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2547 YY= -41.9156 ZZ= -52.0955 XY= -2.2345 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4995 YY= 7.8397 ZZ= -2.3402 XY= -2.2345 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.7796 YYYY= -393.6496 ZZZZ= -388.7430 XXXY= 44.5725 XXXZ= -0.0000 YYYX= 67.8753 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -153.0674 XXZZ= -130.3021 YYZZ= -160.6819 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 18.6402 N-N= 4.397044267650D+02 E-N=-1.782411318518D+03 KE= 3.835966954898D+02 Symmetry AG KE= 1.473394237943D+02 Symmetry BG KE= 4.638496855119D+01 Symmetry AU KE= 4.548163014520D+01 Symmetry BU KE= 1.443906729991D+02 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 -0.004765531 0.008254142 -0.028974663 2 6 0.004765531 -0.008254142 0.028974663 3 6 -0.009375151 0.002679275 -0.000785511 4 1 0.002423755 -0.000180549 0.004265053 5 1 0.002858353 -0.000810557 0.000049751 6 1 0.003512549 -0.000236376 0.005493253 7 6 0.002367255 0.009458756 -0.000785511 8 1 -0.001055518 -0.002189308 0.004265053 9 1 -0.001551567 -0.003160145 0.005493253 10 1 -0.000727214 -0.002880685 0.000049751 11 8 0.009694571 -0.016791489 0.030257438 12 1 0.004421653 -0.007658528 -0.059243618 13 6 -0.002367255 -0.009458756 0.000785511 14 1 0.001055518 0.002189308 -0.004265053 15 1 0.000727214 0.002880685 -0.000049751 16 1 0.001551567 0.003160145 -0.005493253 17 6 0.009375151 -0.002679275 0.000785511 18 1 -0.002423755 0.000180549 -0.004265053 19 1 -0.003512549 0.000236376 -0.005493253 20 1 -0.002858353 0.000810557 -0.000049751 21 8 -0.009694571 0.016791489 -0.030257438 22 1 -0.004421653 0.007658528 0.059243618 ------------------------------------------------------------------- Cartesian Forces: Max 0.059243618 RMS 0.013653955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059242385 RMS 0.010836116 Search for a local minimum. Step number 1 out of a maximum of 120 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 0.00369 0.04739 0.04739 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05848 0.05848 0.05848 Eigenvalues --- 0.05848 0.15972 0.15972 0.15972 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.39877 0.39877 RFO step: Lambda=-4.15095873D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.07765124 RMS(Int)= 0.00129081 Iteration 2 RMS(Cart)= 0.00156007 RMS(Int)= 0.00054578 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00054578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054578 ClnCor: largest displacement from symmetrization is 2.31D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01803 0.00000 0.04845 0.04845 2.95863 R2 2.91018 0.00246 0.00000 0.00661 0.00661 2.91679 R3 2.91018 0.00246 0.00000 0.00661 0.00661 2.91679 R4 2.83459 -0.03628 0.00000 -0.08720 -0.08720 2.74739 R5 2.91018 0.00246 0.00000 0.00661 0.00661 2.91679 R6 2.91018 0.00246 0.00000 0.00661 0.00661 2.91679 R7 2.83459 -0.03628 0.00000 -0.08720 -0.08720 2.74739 R8 2.05980 0.00426 0.00000 0.00961 0.00961 2.06941 R9 2.05980 0.00199 0.00000 0.00449 0.00449 2.06429 R10 2.05980 -0.00037 0.00000 -0.00083 -0.00083 2.05897 R11 2.05980 0.00426 0.00000 0.00961 0.00961 2.06941 R12 2.05980 -0.00037 0.00000 -0.00083 -0.00083 2.05897 R13 2.05980 0.00199 0.00000 0.00449 0.00449 2.06429 R14 1.98421 -0.05924 0.00000 -0.11813 -0.11813 1.86608 R15 2.05980 0.00426 0.00000 0.00961 0.00961 2.06941 R16 2.05980 0.00199 0.00000 0.00449 0.00449 2.06429 R17 2.05980 -0.00037 0.00000 -0.00083 -0.00083 2.05897 R18 2.05980 0.00426 0.00000 0.00961 0.00961 2.06941 R19 2.05980 -0.00037 0.00000 -0.00083 -0.00083 2.05897 R20 2.05980 0.00199 0.00000 0.00449 0.00449 2.06429 R21 1.98421 -0.05924 0.00000 -0.11813 -0.11813 1.86608 A1 1.91063 0.00895 0.00000 0.05125 0.05115 1.96178 A2 1.91063 0.00895 0.00000 0.05125 0.05115 1.96178 A3 1.91063 -0.01338 0.00000 -0.07440 -0.07390 1.83674 A4 1.91063 -0.01070 0.00000 -0.03132 -0.03325 1.87738 A5 1.91063 0.00309 0.00000 0.00161 0.00228 1.91291 A6 1.91063 0.00309 0.00000 0.00161 0.00228 1.91291 A7 1.91063 0.00895 0.00000 0.05125 0.05115 1.96178 A8 1.91063 0.00895 0.00000 0.05125 0.05115 1.96178 A9 1.91063 -0.01338 0.00000 -0.07440 -0.07390 1.83674 A10 1.91063 -0.01070 0.00000 -0.03132 -0.03325 1.87738 A11 1.91063 0.00309 0.00000 0.00161 0.00228 1.91291 A12 1.91063 0.00309 0.00000 0.00161 0.00228 1.91291 A13 1.91063 0.00135 0.00000 0.00339 0.00337 1.91400 A14 1.91063 0.00174 0.00000 0.00878 0.00860 1.91923 A15 1.91063 0.00739 0.00000 0.03351 0.03330 1.94394 A16 1.91063 -0.00226 0.00000 -0.01246 -0.01245 1.89818 A17 1.91063 -0.00503 0.00000 -0.02427 -0.02433 1.88630 A18 1.91063 -0.00320 0.00000 -0.00895 -0.00929 1.90134 A19 1.91063 0.00135 0.00000 0.00339 0.00337 1.91400 A20 1.91063 0.00739 0.00000 0.03351 0.03330 1.94394 A21 1.91063 0.00174 0.00000 0.00878 0.00860 1.91923 A22 1.91063 -0.00503 0.00000 -0.02427 -0.02433 1.88630 A23 1.91063 -0.00226 0.00000 -0.01246 -0.01245 1.89818 A24 1.91063 -0.00320 0.00000 -0.00895 -0.00929 1.90134 A25 1.91063 -0.01755 0.00000 -0.07646 -0.07646 1.83417 A26 1.91063 0.00135 0.00000 0.00339 0.00337 1.91400 A27 1.91063 0.00174 0.00000 0.00878 0.00860 1.91923 A28 1.91063 0.00739 0.00000 0.03351 0.03330 1.94394 A29 1.91063 -0.00226 0.00000 -0.01246 -0.01245 1.89818 A30 1.91063 -0.00503 0.00000 -0.02427 -0.02433 1.88630 A31 1.91063 -0.00320 0.00000 -0.00895 -0.00929 1.90134 A32 1.91063 0.00135 0.00000 0.00339 0.00337 1.91400 A33 1.91063 0.00739 0.00000 0.03351 0.03330 1.94394 A34 1.91063 0.00174 0.00000 0.00878 0.00860 1.91923 A35 1.91063 -0.00503 0.00000 -0.02427 -0.02433 1.88630 A36 1.91063 -0.00226 0.00000 -0.01246 -0.01245 1.89818 A37 1.91063 -0.00320 0.00000 -0.00895 -0.00929 1.90134 A38 1.91063 -0.01755 0.00000 -0.07646 -0.07646 1.83417 D1 -1.04720 -0.00214 0.00000 0.02440 0.02676 -1.02043 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 -0.00107 0.00000 0.01220 0.01338 1.06058 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00214 0.00000 -0.02440 -0.02676 1.02043 D6 -1.04720 0.00107 0.00000 -0.01220 -0.01338 -1.06058 D7 1.04720 -0.00107 0.00000 0.01220 0.01338 1.06058 D8 -1.04720 0.00107 0.00000 -0.01220 -0.01338 -1.06058 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00543 0.00000 -0.02745 -0.02709 3.11451 D11 -1.04720 -0.00631 0.00000 -0.03525 -0.03501 -1.08220 D12 1.04720 -0.00463 0.00000 -0.02031 -0.01989 1.02730 D13 -1.04720 0.00446 0.00000 0.04752 0.04715 -1.00005 D14 1.04720 0.00358 0.00000 0.03971 0.03923 1.08643 D15 3.14159 0.00526 0.00000 0.05466 0.05434 -3.08725 D16 1.04720 0.00358 0.00000 0.03131 0.03137 1.07857 D17 3.14159 0.00271 0.00000 0.02350 0.02345 -3.11814 D18 -1.04720 0.00439 0.00000 0.03844 0.03856 -1.00864 D19 3.14159 0.00543 0.00000 0.02745 0.02709 -3.11451 D20 -1.04720 0.00463 0.00000 0.02031 0.01989 -1.02730 D21 1.04720 0.00631 0.00000 0.03525 0.03501 1.08220 D22 1.04720 -0.00446 0.00000 -0.04752 -0.04715 1.00005 D23 3.14159 -0.00526 0.00000 -0.05466 -0.05434 3.08725 D24 -1.04720 -0.00358 0.00000 -0.03971 -0.03923 -1.08643 D25 -1.04720 -0.00358 0.00000 -0.03131 -0.03137 -1.07857 D26 1.04720 -0.00439 0.00000 -0.03844 -0.03856 1.00864 D27 3.14159 -0.00271 0.00000 -0.02350 -0.02345 3.11814 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00466 0.00000 0.01819 0.01891 -1.02829 D30 1.04720 -0.00466 0.00000 -0.01819 -0.01891 1.02829 D31 3.14159 -0.00543 0.00000 -0.02745 -0.02709 3.11451 D32 -1.04720 -0.00631 0.00000 -0.03525 -0.03501 -1.08220 D33 1.04720 -0.00463 0.00000 -0.02031 -0.01989 1.02730 D34 -1.04720 0.00446 0.00000 0.04752 0.04715 -1.00005 D35 1.04720 0.00358 0.00000 0.03971 0.03923 1.08643 D36 3.14159 0.00526 0.00000 0.05466 0.05434 -3.08725 D37 1.04720 0.00358 0.00000 0.03131 0.03137 1.07857 D38 3.14159 0.00271 0.00000 0.02350 0.02345 -3.11814 D39 -1.04720 0.00439 0.00000 0.03844 0.03856 -1.00864 D40 3.14159 0.00543 0.00000 0.02745 0.02709 -3.11451 D41 -1.04720 0.00463 0.00000 0.02031 0.01989 -1.02730 D42 1.04720 0.00631 0.00000 0.03525 0.03501 1.08220 D43 1.04720 -0.00446 0.00000 -0.04752 -0.04715 1.00005 D44 3.14159 -0.00526 0.00000 -0.05466 -0.05434 3.08725 D45 -1.04720 -0.00358 0.00000 -0.03971 -0.03923 -1.08643 D46 -1.04720 -0.00358 0.00000 -0.03131 -0.03137 -1.07857 D47 1.04720 -0.00439 0.00000 -0.03844 -0.03856 1.00864 D48 3.14159 -0.00271 0.00000 -0.02350 -0.02345 3.11814 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -1.04720 0.00466 0.00000 0.01819 0.01891 -1.02829 D51 1.04720 -0.00466 0.00000 -0.01819 -0.01891 1.02829 Item Value Threshold Converged? Maximum Force 0.059242 0.000450 NO RMS Force 0.010836 0.000300 NO Maximum Displacement 0.208439 0.001800 NO RMS Displacement 0.077809 0.001200 NO Predicted change in Energy=-2.336669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016555 0.028673 -0.012119 2 6 0 0.016555 -0.028673 1.552119 3 6 0 1.455574 -0.030583 2.110341 4 1 0 1.426195 -0.043447 3.204955 5 1 0 1.989256 -0.918104 1.762809 6 1 0 2.004226 0.857171 1.797265 7 6 0 -0.701302 -1.275856 2.110341 8 1 0 -0.675472 -1.256845 3.204955 9 1 0 -1.744445 -1.307125 1.797265 10 1 0 -0.199527 -2.181798 1.762809 11 8 0 -0.676111 1.171058 1.993204 12 1 0 -0.653962 1.132695 2.979699 13 6 0 0.701302 1.275856 -0.570341 14 1 0 0.675472 1.256845 -1.664955 15 1 0 0.199527 2.181798 -0.222809 16 1 0 1.744445 1.307125 -0.257265 17 6 0 -1.455574 0.030583 -0.570341 18 1 0 -1.426195 0.043447 -1.664955 19 1 0 -2.004226 -0.857171 -0.257265 20 1 0 -1.989256 0.918104 -0.222809 21 8 0 0.676111 -1.171058 -0.453204 22 1 0 0.653962 -1.132695 -1.439699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565639 0.000000 3 C 2.583701 1.543500 0.000000 4 H 3.526513 2.172366 1.095085 0.000000 5 H 2.840780 2.174173 1.092377 1.778159 0.000000 6 H 2.836166 2.189899 1.089561 1.768283 1.775673 7 C 2.583701 1.543500 2.490546 2.691330 2.736397 8 H 3.526513 2.172366 2.691330 2.426796 3.048820 9 H 2.836166 2.189899 3.459437 3.692078 3.754071 10 H 2.840780 2.174173 2.736397 3.048820 2.527389 11 O 2.400287 1.453856 2.449846 2.713495 3.394387 12 H 3.252095 1.958661 2.561082 2.400230 3.559943 13 C 1.543500 2.583701 3.075997 4.064344 3.451937 14 H 2.172366 3.526513 4.064344 5.096114 4.266849 15 H 2.174173 2.840780 3.451937 4.266849 4.093312 16 H 2.189899 2.836166 2.734679 3.729920 3.015340 17 C 1.543500 2.583701 3.957850 4.750046 4.267370 18 H 2.172366 3.526513 4.750046 5.644441 4.933503 19 H 2.189899 2.836166 4.273059 4.941347 4.475747 20 H 2.174173 2.840780 4.267370 4.933503 4.810706 21 O 1.453856 2.400287 2.912046 3.900803 2.588252 22 H 1.958661 3.252095 3.802632 4.832765 3.476365 6 7 8 9 10 6 H 0.000000 7 C 3.459437 0.000000 8 H 3.692078 1.095085 0.000000 9 H 4.328593 1.089561 1.768283 0.000000 10 H 3.754071 1.092377 1.778159 1.775673 0.000000 11 O 2.705758 2.449846 2.713495 2.705758 3.394387 12 H 2.922332 2.561082 2.400230 2.922332 3.559943 13 C 2.734679 3.957850 4.750046 4.273059 4.267370 14 H 3.729920 4.750046 5.644441 4.941347 4.933503 15 H 3.015340 4.267370 4.933503 4.475747 4.810706 16 H 2.119208 4.273059 4.941347 4.819519 4.475747 17 C 4.273059 3.075997 4.064344 2.734679 3.451937 18 H 4.941347 4.064344 5.096114 3.729920 4.266849 19 H 4.819519 2.734679 3.729920 2.119208 3.015340 20 H 4.475747 3.451937 4.266849 3.015340 4.093312 21 O 3.307903 2.912046 3.900803 3.307903 2.588252 22 H 4.032458 3.802632 4.832765 4.032458 3.476365 11 12 13 14 15 11 O 0.000000 12 H 0.987489 0.000000 13 C 2.912046 3.802632 0.000000 14 H 3.900803 4.832765 1.095085 0.000000 15 H 2.588252 3.476365 1.092377 1.778159 0.000000 16 H 3.307903 4.032458 1.089561 1.768283 1.775673 17 C 2.912046 3.802632 2.490546 2.691330 2.736397 18 H 3.900803 4.832765 2.691330 2.426796 3.048820 19 H 3.307903 4.032458 3.459437 3.692078 3.754071 20 H 2.588252 3.476365 2.736397 3.048820 2.527389 21 O 3.646770 4.342948 2.449846 2.713495 3.394387 22 H 4.342948 5.135536 2.561082 2.400230 3.559943 16 17 18 19 20 16 H 0.000000 17 C 3.459437 0.000000 18 H 3.692078 1.095085 0.000000 19 H 4.328593 1.089561 1.768283 0.000000 20 H 3.754071 1.092377 1.778159 1.775673 0.000000 21 O 2.705758 2.449846 2.713495 2.705758 3.394387 22 H 2.922332 2.561082 2.400230 2.922332 3.559943 21 22 21 O 0.000000 22 H 0.987489 0.000000 Stoichiometry C6H14O2 Framework group C2H[SGH(C2H2O2),X(C4H12)] Deg. of freedom 17 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209905 0.754153 -0.000000 2 6 0 0.209905 -0.754153 0.000000 3 6 0 1.039018 -1.133967 1.245273 4 1 0 1.284208 -2.200774 1.213398 5 1 0 1.968464 -0.560312 1.263694 6 1 0 0.486337 -0.941401 2.164297 7 6 0 1.039018 -1.133967 -1.245273 8 1 0 1.284208 -2.200774 -1.213398 9 1 0 0.486337 -0.941401 -2.164297 10 1 0 1.968464 -0.560312 -1.263694 11 8 0 -1.039018 -1.498390 -0.000000 12 1 0 -0.771792 -2.449034 -0.000000 13 6 0 -1.039018 1.133967 1.245273 14 1 0 -1.284208 2.200774 1.213398 15 1 0 -1.968464 0.560312 1.263694 16 1 0 -0.486337 0.941401 2.164297 17 6 0 -1.039018 1.133967 -1.245273 18 1 0 -1.284208 2.200774 -1.213398 19 1 0 -0.486337 0.941401 -2.164297 20 1 0 -1.968464 0.560312 -1.263694 21 8 0 1.039018 1.498390 0.000000 22 1 0 0.771792 2.449034 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4065156 1.7103534 1.7024249 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 45 symmetry adapted cartesian basis functions of BU symmetry. There are 45 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 45 symmetry adapted basis functions of BU symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.6992249580 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 2.70D-03 NBF= 45 29 29 45 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 29 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513427/Gau-20684.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999870 -0.000000 -0.000000 0.016136 Ang= 1.85 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (AG) (AU) (BG) Virtual (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (AU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=76065397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -387.504166384 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0096 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 0.000470421 -0.000814792 -0.006027383 2 6 -0.000470421 0.000814792 0.006027383 3 6 -0.004087084 0.000532868 -0.005543461 4 1 0.000171449 -0.000585187 0.001286374 5 1 0.001556923 0.000001654 0.000490179 6 1 0.001572166 0.001873114 0.000446211 7 6 0.001582065 0.003805952 -0.005543461 8 1 0.000421062 -0.000441072 0.001286374 9 1 -0.002408247 -0.000424979 0.000446211 10 1 -0.000779894 -0.001347508 0.000490179 11 8 0.004758731 -0.008242363 0.011340976 12 1 -0.001446261 0.002504998 -0.015380004 13 6 -0.001582065 -0.003805952 0.005543461 14 1 -0.000421062 0.000441072 -0.001286374 15 1 0.000779894 0.001347508 -0.000490179 16 1 0.002408247 0.000424979 -0.000446211 17 6 0.004087084 -0.000532868 0.005543461 18 1 -0.000171449 0.000585187 -0.001286374 19 1 -0.001572166 -0.001873114 -0.000446211 20 1 -0.001556923 -0.000001654 -0.000490179 21 8 -0.004758731 0.008242363 -0.011340976 22 1 0.001446261 -0.002504998 0.015380004 ------------------------------------------------------------------- Cartesian Forces: Max 0.015380004 RMS 0.004329260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015493360 RMS 0.002670031 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.10D-02 DEPred=-2.34D-02 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1283D+00 Trust test= 9.00D-01 RLast= 3.76D-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 0.00241 Eigenvalues --- 0.00369 0.00369 0.04252 0.04621 0.05469 Eigenvalues --- 0.05469 0.05469 0.05475 0.05648 0.05648 Eigenvalues --- 0.05648 0.05651 0.06052 0.06052 0.06072 Eigenvalues --- 0.06109 0.15651 0.15651 0.15745 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16289 0.16747 0.20154 0.28348 Eigenvalues --- 0.28519 0.28519 0.28519 0.28719 0.32031 Eigenvalues --- 0.32377 0.34635 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35042 0.36724 0.39877 RFO step: Lambda=-3.16195260D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.13618. Iteration 1 RMS(Cart)= 0.03657542 RMS(Int)= 0.00056497 Iteration 2 RMS(Cart)= 0.00069360 RMS(Int)= 0.00011927 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00011927 ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95863 -0.00458 0.00660 -0.02360 -0.01700 2.94163 R2 2.91679 -0.00194 0.00090 -0.00838 -0.00748 2.90931 R3 2.91679 -0.00194 0.00090 -0.00838 -0.00748 2.90931 R4 2.74739 -0.00754 -0.01187 -0.01646 -0.02833 2.71906 R5 2.91679 -0.00194 0.00090 -0.00838 -0.00748 2.90931 R6 2.91679 -0.00194 0.00090 -0.00838 -0.00748 2.90931 R7 2.74739 -0.00754 -0.01187 -0.01646 -0.02833 2.71906 R8 2.06941 0.00129 0.00131 0.00311 0.00442 2.07383 R9 2.06429 0.00060 0.00061 0.00146 0.00207 2.06637 R10 2.05897 0.00219 -0.00011 0.00717 0.00705 2.06602 R11 2.06941 0.00129 0.00131 0.00311 0.00442 2.07383 R12 2.05897 0.00219 -0.00011 0.00717 0.00705 2.06602 R13 2.06429 0.00060 0.00061 0.00146 0.00207 2.06637 R14 1.86608 -0.01549 -0.01609 -0.03120 -0.04728 1.81880 R15 2.06941 0.00129 0.00131 0.00311 0.00442 2.07383 R16 2.06429 0.00060 0.00061 0.00146 0.00207 2.06637 R17 2.05897 0.00219 -0.00011 0.00717 0.00705 2.06602 R18 2.06941 0.00129 0.00131 0.00311 0.00442 2.07383 R19 2.05897 0.00219 -0.00011 0.00717 0.00705 2.06602 R20 2.06429 0.00060 0.00061 0.00146 0.00207 2.06637 R21 1.86608 -0.01549 -0.01609 -0.03120 -0.04728 1.81880 A1 1.96178 -0.00096 0.00696 -0.01801 -0.01097 1.95080 A2 1.96178 -0.00096 0.00696 -0.01801 -0.01097 1.95080 A3 1.83674 -0.00080 -0.01006 -0.01196 -0.02194 1.81480 A4 1.87738 0.00250 -0.00453 0.03333 0.02840 1.90579 A5 1.91291 0.00007 0.00031 0.00719 0.00716 1.92007 A6 1.91291 0.00007 0.00031 0.00719 0.00716 1.92007 A7 1.96178 -0.00096 0.00696 -0.01801 -0.01097 1.95080 A8 1.96178 -0.00096 0.00696 -0.01801 -0.01097 1.95080 A9 1.83674 -0.00080 -0.01006 -0.01196 -0.02194 1.81480 A10 1.87738 0.00250 -0.00453 0.03333 0.02840 1.90579 A11 1.91291 0.00007 0.00031 0.00719 0.00716 1.92007 A12 1.91291 0.00007 0.00031 0.00719 0.00716 1.92007 A13 1.91400 -0.00039 0.00046 -0.00505 -0.00458 1.90942 A14 1.91923 0.00203 0.00117 0.01424 0.01534 1.93457 A15 1.94394 0.00095 0.00454 0.00262 0.00707 1.95101 A16 1.89818 -0.00100 -0.00170 -0.00643 -0.00810 1.89009 A17 1.88630 -0.00058 -0.00331 -0.00316 -0.00647 1.87983 A18 1.90134 -0.00111 -0.00127 -0.00276 -0.00419 1.89715 A19 1.91400 -0.00039 0.00046 -0.00505 -0.00458 1.90942 A20 1.94394 0.00095 0.00454 0.00262 0.00707 1.95101 A21 1.91923 0.00203 0.00117 0.01424 0.01534 1.93457 A22 1.88630 -0.00058 -0.00331 -0.00316 -0.00647 1.87983 A23 1.89818 -0.00100 -0.00170 -0.00643 -0.00810 1.89009 A24 1.90134 -0.00111 -0.00127 -0.00276 -0.00419 1.89715 A25 1.83417 0.00410 -0.01041 0.03919 0.02878 1.86295 A26 1.91400 -0.00039 0.00046 -0.00505 -0.00458 1.90942 A27 1.91923 0.00203 0.00117 0.01424 0.01534 1.93457 A28 1.94394 0.00095 0.00454 0.00262 0.00707 1.95101 A29 1.89818 -0.00100 -0.00170 -0.00643 -0.00810 1.89009 A30 1.88630 -0.00058 -0.00331 -0.00316 -0.00647 1.87983 A31 1.90134 -0.00111 -0.00127 -0.00276 -0.00419 1.89715 A32 1.91400 -0.00039 0.00046 -0.00505 -0.00458 1.90942 A33 1.94394 0.00095 0.00454 0.00262 0.00707 1.95101 A34 1.91923 0.00203 0.00117 0.01424 0.01534 1.93457 A35 1.88630 -0.00058 -0.00331 -0.00316 -0.00647 1.87983 A36 1.89818 -0.00100 -0.00170 -0.00643 -0.00810 1.89009 A37 1.90134 -0.00111 -0.00127 -0.00276 -0.00419 1.89715 A38 1.83417 0.00410 -0.01041 0.03919 0.02878 1.86295 D1 -1.02043 0.00187 0.00364 0.01708 0.02096 -0.99947 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.06058 0.00093 0.00182 0.00854 0.01048 1.07106 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 1.02043 -0.00187 -0.00364 -0.01708 -0.02096 0.99947 D6 -1.06058 -0.00093 -0.00182 -0.00854 -0.01048 -1.07106 D7 1.06058 0.00093 0.00182 0.00854 0.01048 1.07106 D8 -1.06058 -0.00093 -0.00182 -0.00854 -0.01048 -1.07106 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.11451 -0.00023 -0.00369 0.02973 0.02609 3.14060 D11 -1.08220 -0.00045 -0.00477 0.02748 0.02271 -1.05950 D12 1.02730 0.00015 -0.00271 0.03532 0.03269 1.06000 D13 -1.00005 -0.00029 0.00642 0.01873 0.02503 -0.97502 D14 1.08643 -0.00051 0.00534 0.01648 0.02164 1.10807 D15 -3.08725 0.00008 0.00740 0.02431 0.03163 -3.05562 D16 1.07857 0.00129 0.00427 0.05085 0.05522 1.13378 D17 -3.11814 0.00107 0.00319 0.04860 0.05183 -3.06631 D18 -1.00864 0.00167 0.00525 0.05643 0.06182 -0.94682 D19 -3.11451 0.00023 0.00369 -0.02973 -0.02609 -3.14060 D20 -1.02730 -0.00015 0.00271 -0.03532 -0.03269 -1.06000 D21 1.08220 0.00045 0.00477 -0.02748 -0.02271 1.05950 D22 1.00005 0.00029 -0.00642 -0.01873 -0.02503 0.97502 D23 3.08725 -0.00008 -0.00740 -0.02431 -0.03163 3.05562 D24 -1.08643 0.00051 -0.00534 -0.01648 -0.02164 -1.10807 D25 -1.07857 -0.00129 -0.00427 -0.05085 -0.05522 -1.13378 D26 1.00864 -0.00167 -0.00525 -0.05643 -0.06182 0.94682 D27 3.11814 -0.00107 -0.00319 -0.04860 -0.05183 3.06631 D28 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D29 -1.02829 -0.00156 0.00257 -0.02449 -0.02181 -1.05010 D30 1.02829 0.00156 -0.00257 0.02449 0.02181 1.05010 D31 3.11451 -0.00023 -0.00369 0.02973 0.02609 3.14060 D32 -1.08220 -0.00045 -0.00477 0.02748 0.02271 -1.05950 D33 1.02730 0.00015 -0.00271 0.03532 0.03269 1.06000 D34 -1.00005 -0.00029 0.00642 0.01873 0.02503 -0.97502 D35 1.08643 -0.00051 0.00534 0.01648 0.02164 1.10807 D36 -3.08725 0.00008 0.00740 0.02431 0.03163 -3.05562 D37 1.07857 0.00129 0.00427 0.05085 0.05522 1.13378 D38 -3.11814 0.00107 0.00319 0.04860 0.05183 -3.06631 D39 -1.00864 0.00167 0.00525 0.05643 0.06182 -0.94682 D40 -3.11451 0.00023 0.00369 -0.02973 -0.02609 -3.14060 D41 -1.02730 -0.00015 0.00271 -0.03532 -0.03269 -1.06000 D42 1.08220 0.00045 0.00477 -0.02748 -0.02271 1.05950 D43 1.00005 0.00029 -0.00642 -0.01873 -0.02503 0.97502 D44 3.08725 -0.00008 -0.00740 -0.02431 -0.03163 3.05562 D45 -1.08643 0.00051 -0.00534 -0.01648 -0.02164 -1.10807 D46 -1.07857 -0.00129 -0.00427 -0.05085 -0.05522 -1.13378 D47 1.00864 -0.00167 -0.00525 -0.05643 -0.06182 0.94682 D48 3.11814 -0.00107 -0.00319 -0.04860 -0.05183 3.06631 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 -1.02829 -0.00156 0.00257 -0.02449 -0.02181 -1.05010 D51 1.02829 0.00156 -0.00257 0.02449 0.02181 1.05010 Item Value Threshold Converged? Maximum Force 0.015493 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.111833 0.001800 NO RMS Displacement 0.036442 0.001200 NO Predicted change in Energy=-2.106828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017638 0.030550 -0.007521 2 6 0 0.017638 -0.030550 1.547521 3 6 0 1.459533 -0.018240 2.086942 4 1 0 1.438981 -0.061353 3.183324 5 1 0 2.019633 -0.882675 1.719892 6 1 0 1.992357 0.892251 1.799901 7 6 0 -0.713970 -1.273113 2.086942 8 1 0 -0.666357 -1.276871 3.183324 9 1 0 -1.768890 -1.279307 1.799901 10 1 0 -0.245398 -2.190391 1.719892 11 8 0 -0.671890 1.163747 1.958055 12 1 0 -0.673244 1.166092 2.920519 13 6 0 0.713970 1.273113 -0.546942 14 1 0 0.666357 1.276871 -1.643324 15 1 0 0.245398 2.190391 -0.179892 16 1 0 1.768890 1.279307 -0.259901 17 6 0 -1.459533 0.018240 -0.546942 18 1 0 -1.438981 0.061353 -1.643324 19 1 0 -1.992357 -0.892251 -0.259901 20 1 0 -2.019633 0.882675 -0.179892 21 8 0 0.671890 -1.163747 -0.418055 22 1 0 0.673244 -1.166092 -1.380519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556641 0.000000 3 C 2.563433 1.539542 0.000000 4 H 3.508800 2.167261 1.097421 0.000000 5 H 2.822837 2.182617 1.093474 1.775770 0.000000 6 H 2.837144 2.194259 1.093292 1.769023 1.776937 7 C 2.563433 1.539542 2.509745 2.702890 2.785633 8 H 3.508800 2.167261 2.702890 2.431036 3.084083 9 H 2.837144 2.194259 3.477844 3.699691 3.810070 10 H 2.822837 2.182617 2.785633 3.084083 2.615433 11 O 2.361286 1.438865 2.440629 2.730921 3.389522 12 H 3.208223 1.947920 2.578028 2.457068 3.590340 13 C 1.539542 2.563433 3.026682 4.027571 3.389796 14 H 2.167261 3.508800 4.027571 5.067970 4.219741 15 H 2.182617 2.822837 3.389796 4.219741 4.025025 16 H 2.194259 2.837144 2.699446 3.709718 2.942213 17 C 1.539542 2.563433 3.931873 4.724681 4.249092 18 H 2.167261 3.508800 4.724681 5.620877 4.915732 19 H 2.194259 2.837144 4.264636 4.931559 4.473896 20 H 2.182617 2.822837 4.249092 4.915732 4.800137 21 O 1.438865 2.361286 2.864887 3.843649 2.542879 22 H 1.947920 3.208223 3.736188 4.757675 3.391996 6 7 8 9 10 6 H 0.000000 7 C 3.477844 0.000000 8 H 3.699691 1.097421 0.000000 9 H 4.343115 1.093292 1.769023 0.000000 10 H 3.810070 1.093474 1.775770 1.776937 0.000000 11 O 2.682711 2.440629 2.730921 2.682711 3.389522 12 H 2.904514 2.578028 2.457068 2.904514 3.590340 13 C 2.699446 3.931873 4.724681 4.264636 4.249092 14 H 3.709718 4.724681 5.620877 4.931559 4.915732 15 H 2.942213 4.249092 4.915732 4.473896 4.800137 16 H 2.107733 4.264636 4.931559 4.827544 4.473896 17 C 4.264636 3.026682 4.027571 2.699446 3.389796 18 H 4.931559 4.027571 5.067970 3.709718 4.219741 19 H 4.827544 2.699446 3.709718 2.107733 2.942213 20 H 4.473896 3.389796 4.219741 2.942213 4.025025 21 O 3.300014 2.864887 3.843649 3.300014 2.542879 22 H 4.011472 3.736188 4.757675 4.011472 3.391996 11 12 13 14 15 11 O 0.000000 12 H 0.962468 0.000000 13 C 2.864887 3.736188 0.000000 14 H 3.843649 4.757675 1.097421 0.000000 15 H 2.542879 3.391996 1.093474 1.775770 0.000000 16 H 3.300014 4.011472 1.093292 1.769023 1.776937 17 C 2.864887 3.736188 2.509745 2.702890 2.785633 18 H 3.843649 4.757675 2.702890 2.431036 3.084083 19 H 3.300014 4.011472 3.477844 3.699691 3.810070 20 H 2.542879 3.391996 2.785633 3.084083 2.615433 21 O 3.587321 4.287612 2.440629 2.730921 3.389522 22 H 4.287612 5.074549 2.578028 2.457068 3.590340 16 17 18 19 20 16 H 0.000000 17 C 3.477844 0.000000 18 H 3.699691 1.097421 0.000000 19 H 4.343115 1.093292 1.769023 0.000000 20 H 3.810070 1.093474 1.775770 1.776937 0.000000 21 O 2.682711 2.440629 2.730921 2.682711 3.389522 22 H 2.904514 2.578028 2.457068 2.904514 3.590340 21 22 21 O 0.000000 22 H 0.962468 0.000000 Stoichiometry C6H14O2 Framework group C2H[SGH(C2H2O2),X(C4H12)] Deg. of freedom 17 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214912 0.748061 0.000000 2 6 0 0.214912 -0.748061 0.000000 3 6 0 1.031068 -1.107746 1.254872 4 1 0 1.312054 -2.167855 1.215518 5 1 0 1.946348 -0.511797 1.307716 6 1 0 0.456578 -0.949827 2.171557 7 6 0 1.031068 -1.107746 -1.254872 8 1 0 1.312054 -2.167855 -1.215518 9 1 0 0.456578 -0.949827 -2.171557 10 1 0 1.946348 -0.511797 -1.307716 11 8 0 -1.031068 -1.467691 -0.000000 12 1 0 -0.810143 -2.404460 -0.000000 13 6 0 -1.031068 1.107746 1.254872 14 1 0 -1.312054 2.167855 1.215518 15 1 0 -1.946348 0.511797 1.307716 16 1 0 -0.456578 0.949827 2.171557 17 6 0 -1.031068 1.107746 -1.254872 18 1 0 -1.312054 2.167855 -1.215518 19 1 0 -0.456578 0.949827 -2.171557 20 1 0 -1.946348 0.511797 -1.307716 21 8 0 1.031068 1.467691 -0.000000 22 1 0 0.810143 2.404460 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4018622 1.7605760 1.7335140 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 45 symmetry adapted cartesian basis functions of BU symmetry. There are 45 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 45 symmetry adapted basis functions of BU symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 443.4372158761 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 2.54D-03 NBF= 45 29 29 45 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 29 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513427/Gau-20684.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001540 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BG) Virtual (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (AU) (BG) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=76065397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -387.505635053 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0092 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 0.000444947 -0.000770671 -0.000603598 2 6 -0.000444947 0.000770671 0.000603598 3 6 -0.001197532 -0.000173430 0.000725352 4 1 0.000494365 -0.000353280 0.000366900 5 1 -0.000042581 0.000248127 0.000170126 6 1 -0.000746366 -0.000062711 0.000592640 7 6 0.000748961 0.000950378 0.000725352 8 1 0.000058767 -0.000604773 0.000366900 9 1 0.000427492 0.000615017 0.000592640 10 1 -0.000193594 0.000160939 0.000170126 11 8 0.000494975 -0.000857322 -0.004716649 12 1 -0.000493712 0.000855135 0.007501342 13 6 -0.000748961 -0.000950378 -0.000725352 14 1 -0.000058767 0.000604773 -0.000366900 15 1 0.000193594 -0.000160939 -0.000170126 16 1 -0.000427492 -0.000615017 -0.000592640 17 6 0.001197532 0.000173430 -0.000725352 18 1 -0.000494365 0.000353280 -0.000366900 19 1 0.000746366 0.000062711 -0.000592640 20 1 0.000042581 -0.000248127 -0.000170126 21 8 -0.000494975 0.000857322 0.004716649 22 1 0.000493712 -0.000855135 -0.007501342 ------------------------------------------------------------------- Cartesian Forces: Max 0.007501342 RMS 0.001638786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007505239 RMS 0.001361568 Search for a local minimum. Step number 3 out of a maximum of 120 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= -1.47D-03 DEPred=-2.11D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 8.4853D-01 8.0730D-01 Trust test= 6.97D-01 RLast= 2.69D-01 DXMaxT set to 8.07D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.04219 0.04549 0.05323 Eigenvalues --- 0.05361 0.05361 0.05361 0.05626 0.05626 Eigenvalues --- 0.05626 0.05627 0.05833 0.06375 0.06375 Eigenvalues --- 0.06918 0.14952 0.15748 0.15748 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16092 0.16336 0.16688 0.19726 0.27408 Eigenvalues --- 0.28519 0.28519 0.28519 0.30440 0.32027 Eigenvalues --- 0.32377 0.34695 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34822 0.35238 0.39877 0.46470 RFO step: Lambda=-1.05805915D-03 EMin= 2.27726897D-03 Quartic linear search produced a step of -0.19836. Iteration 1 RMS(Cart)= 0.04713525 RMS(Int)= 0.00142604 Iteration 2 RMS(Cart)= 0.00148640 RMS(Int)= 0.00001220 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001217 ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94163 0.00701 0.00337 0.01193 0.01530 2.95693 R2 2.90931 -0.00075 0.00148 -0.00455 -0.00307 2.90625 R3 2.90931 -0.00075 0.00148 -0.00455 -0.00307 2.90625 R4 2.71906 0.00079 0.00562 -0.00344 0.00218 2.72124 R5 2.90931 -0.00075 0.00148 -0.00455 -0.00307 2.90625 R6 2.90931 -0.00075 0.00148 -0.00455 -0.00307 2.90625 R7 2.71906 0.00079 0.00562 -0.00344 0.00218 2.72124 R8 2.07383 0.00037 -0.00088 0.00180 0.00092 2.07475 R9 2.06637 -0.00027 -0.00041 -0.00015 -0.00056 2.06581 R10 2.06602 -0.00057 -0.00140 0.00091 -0.00048 2.06554 R11 2.07383 0.00037 -0.00088 0.00180 0.00092 2.07475 R12 2.06602 -0.00057 -0.00140 0.00091 -0.00048 2.06554 R13 2.06637 -0.00027 -0.00041 -0.00015 -0.00056 2.06581 R14 1.81880 0.00751 0.00938 0.00475 0.01413 1.83293 R15 2.07383 0.00037 -0.00088 0.00180 0.00092 2.07475 R16 2.06637 -0.00027 -0.00041 -0.00015 -0.00056 2.06581 R17 2.06602 -0.00057 -0.00140 0.00091 -0.00048 2.06554 R18 2.07383 0.00037 -0.00088 0.00180 0.00092 2.07475 R19 2.06602 -0.00057 -0.00140 0.00091 -0.00048 2.06554 R20 2.06637 -0.00027 -0.00041 -0.00015 -0.00056 2.06581 R21 1.81880 0.00751 0.00938 0.00475 0.01413 1.83293 A1 1.95080 0.00056 0.00218 0.00241 0.00459 1.95539 A2 1.95080 0.00056 0.00218 0.00241 0.00459 1.95539 A3 1.81480 0.00086 0.00435 0.00621 0.01059 1.82539 A4 1.90579 -0.00089 -0.00563 0.00140 -0.00426 1.90152 A5 1.92007 -0.00052 -0.00142 -0.00636 -0.00777 1.91230 A6 1.92007 -0.00052 -0.00142 -0.00636 -0.00777 1.91230 A7 1.95080 0.00056 0.00218 0.00241 0.00459 1.95539 A8 1.95080 0.00056 0.00218 0.00241 0.00459 1.95539 A9 1.81480 0.00086 0.00435 0.00621 0.01059 1.82539 A10 1.90579 -0.00089 -0.00563 0.00140 -0.00426 1.90152 A11 1.92007 -0.00052 -0.00142 -0.00636 -0.00777 1.91230 A12 1.92007 -0.00052 -0.00142 -0.00636 -0.00777 1.91230 A13 1.90942 0.00069 0.00091 0.00121 0.00211 1.91153 A14 1.93457 0.00020 -0.00304 0.00599 0.00295 1.93752 A15 1.95101 -0.00056 -0.00140 -0.00152 -0.00291 1.94810 A16 1.89009 -0.00044 0.00161 -0.00429 -0.00269 1.88739 A17 1.87983 -0.00020 0.00128 -0.00326 -0.00198 1.87786 A18 1.89715 0.00030 0.00083 0.00149 0.00234 1.89950 A19 1.90942 0.00069 0.00091 0.00121 0.00211 1.91153 A20 1.95101 -0.00056 -0.00140 -0.00152 -0.00291 1.94810 A21 1.93457 0.00020 -0.00304 0.00599 0.00295 1.93752 A22 1.87983 -0.00020 0.00128 -0.00326 -0.00198 1.87786 A23 1.89009 -0.00044 0.00161 -0.00429 -0.00269 1.88739 A24 1.89715 0.00030 0.00083 0.00149 0.00234 1.89950 A25 1.86295 0.00175 -0.00571 0.01966 0.01395 1.87690 A26 1.90942 0.00069 0.00091 0.00121 0.00211 1.91153 A27 1.93457 0.00020 -0.00304 0.00599 0.00295 1.93752 A28 1.95101 -0.00056 -0.00140 -0.00152 -0.00291 1.94810 A29 1.89009 -0.00044 0.00161 -0.00429 -0.00269 1.88739 A30 1.87983 -0.00020 0.00128 -0.00326 -0.00198 1.87786 A31 1.89715 0.00030 0.00083 0.00149 0.00234 1.89950 A32 1.90942 0.00069 0.00091 0.00121 0.00211 1.91153 A33 1.95101 -0.00056 -0.00140 -0.00152 -0.00291 1.94810 A34 1.93457 0.00020 -0.00304 0.00599 0.00295 1.93752 A35 1.87983 -0.00020 0.00128 -0.00326 -0.00198 1.87786 A36 1.89009 -0.00044 0.00161 -0.00429 -0.00269 1.88739 A37 1.89715 0.00030 0.00083 0.00149 0.00234 1.89950 A38 1.86295 0.00175 -0.00571 0.01966 0.01395 1.87690 D1 -0.99947 -0.00034 -0.00416 0.00535 0.00120 -0.99827 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 1.07106 -0.00017 -0.00208 0.00268 0.00060 1.07166 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.99947 0.00034 0.00416 -0.00535 -0.00120 0.99827 D6 -1.07106 0.00017 0.00208 -0.00268 -0.00060 -1.07166 D7 1.07106 -0.00017 -0.00208 0.00268 0.00060 1.07166 D8 -1.07106 0.00017 0.00208 -0.00268 -0.00060 -1.07166 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.14060 0.00037 -0.00518 0.07795 0.07277 -3.06981 D11 -1.05950 0.00039 -0.00450 0.07712 0.07262 -0.98688 D12 1.06000 0.00052 -0.00649 0.08217 0.07568 1.13567 D13 -0.97502 0.00083 -0.00496 0.08372 0.07876 -0.89626 D14 1.10807 0.00085 -0.00429 0.08288 0.07860 1.18667 D15 -3.05562 0.00099 -0.00627 0.08794 0.08166 -2.97396 D16 1.13378 -0.00070 -0.01095 0.07280 0.06184 1.19563 D17 -3.06631 -0.00068 -0.01028 0.07196 0.06169 -3.00462 D18 -0.94682 -0.00055 -0.01226 0.07702 0.06475 -0.88207 D19 -3.14060 -0.00037 0.00518 -0.07795 -0.07277 3.06981 D20 -1.06000 -0.00052 0.00649 -0.08217 -0.07568 -1.13567 D21 1.05950 -0.00039 0.00450 -0.07712 -0.07262 0.98688 D22 0.97502 -0.00083 0.00496 -0.08372 -0.07876 0.89626 D23 3.05562 -0.00099 0.00627 -0.08794 -0.08166 2.97396 D24 -1.10807 -0.00085 0.00429 -0.08288 -0.07860 -1.18667 D25 -1.13378 0.00070 0.01095 -0.07280 -0.06184 -1.19563 D26 0.94682 0.00055 0.01226 -0.07702 -0.06475 0.88207 D27 3.06631 0.00068 0.01028 -0.07196 -0.06169 3.00462 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.05010 0.00088 0.00433 0.00317 0.00746 -1.04264 D30 1.05010 -0.00088 -0.00433 -0.00317 -0.00746 1.04264 D31 3.14060 0.00037 -0.00518 0.07795 0.07277 -3.06981 D32 -1.05950 0.00039 -0.00450 0.07712 0.07262 -0.98688 D33 1.06000 0.00052 -0.00649 0.08217 0.07568 1.13567 D34 -0.97502 0.00083 -0.00496 0.08372 0.07876 -0.89626 D35 1.10807 0.00085 -0.00429 0.08288 0.07860 1.18667 D36 -3.05562 0.00099 -0.00627 0.08794 0.08166 -2.97396 D37 1.13378 -0.00070 -0.01095 0.07280 0.06184 1.19563 D38 -3.06631 -0.00068 -0.01028 0.07196 0.06169 -3.00462 D39 -0.94682 -0.00055 -0.01226 0.07702 0.06475 -0.88207 D40 -3.14060 -0.00037 0.00518 -0.07795 -0.07277 3.06981 D41 -1.06000 -0.00052 0.00649 -0.08217 -0.07568 -1.13567 D42 1.05950 -0.00039 0.00450 -0.07712 -0.07262 0.98688 D43 0.97502 -0.00083 0.00496 -0.08372 -0.07876 0.89626 D44 3.05562 -0.00099 0.00627 -0.08794 -0.08166 2.97396 D45 -1.10807 -0.00085 0.00429 -0.08288 -0.07860 -1.18667 D46 -1.13378 0.00070 0.01095 -0.07280 -0.06184 -1.19563 D47 0.94682 0.00055 0.01226 -0.07702 -0.06475 0.88207 D48 3.06631 0.00068 0.01028 -0.07196 -0.06169 3.00462 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 -1.05010 0.00088 0.00433 0.00317 0.00746 -1.04264 D51 1.05010 -0.00088 -0.00433 -0.00317 -0.00746 1.04264 Item Value Threshold Converged? Maximum Force 0.007505 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.147377 0.001800 NO RMS Displacement 0.047141 0.001200 NO Predicted change in Energy=-7.023920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014470 0.025063 -0.011834 2 6 0 0.014470 -0.025063 1.551834 3 6 0 1.450054 -0.008273 2.103206 4 1 0 1.424968 -0.118649 3.195263 5 1 0 2.037845 -0.832772 1.691208 6 1 0 1.956973 0.933531 1.877890 7 6 0 -0.717863 -1.259920 2.103206 8 1 0 -0.609731 -1.293383 3.195263 9 1 0 -1.786948 -1.228023 1.877890 10 1 0 -0.297721 -2.181212 1.691208 11 8 0 -0.675145 1.169385 1.965807 12 1 0 -0.682181 1.181572 2.935648 13 6 0 0.717863 1.259920 -0.563206 14 1 0 0.609731 1.293383 -1.655263 15 1 0 0.297721 2.181212 -0.151208 16 1 0 1.786948 1.228023 -0.337890 17 6 0 -1.450054 0.008273 -0.563206 18 1 0 -1.424968 0.118649 -1.655263 19 1 0 -1.956973 -0.933531 -0.337890 20 1 0 -2.037845 0.832772 -0.151208 21 8 0 0.675145 -1.169385 -0.425807 22 1 0 0.682181 -1.181572 -1.395648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564739 0.000000 3 C 2.572807 1.537919 0.000000 4 H 3.518254 2.167746 1.097908 0.000000 5 H 2.801469 2.183087 1.093179 1.774197 0.000000 6 H 2.878013 2.190555 1.093036 1.767933 1.777981 7 C 2.572807 1.537919 2.503295 2.662107 2.818887 8 H 3.518254 2.167746 2.662107 2.349468 3.079611 9 H 2.878013 2.190555 3.466517 3.644529 3.849691 10 H 2.801469 2.183087 2.818887 3.079611 2.696880 11 O 2.378451 1.440016 2.433563 2.753375 3.382950 12 H 3.235893 1.963728 2.579751 2.489589 3.606211 13 C 1.537919 2.572807 3.042066 4.065285 3.347252 14 H 2.167746 3.518254 4.065285 5.117232 4.214133 15 H 2.183087 2.801469 3.347252 4.214133 3.937845 16 H 2.190555 2.878013 2.756968 3.798385 2.902940 17 C 1.537919 2.572807 3.939626 4.733704 4.237355 18 H 2.167746 3.518254 4.733704 5.630814 4.908681 19 H 2.190555 2.878013 4.292189 4.958300 4.481737 20 H 2.183087 2.801469 4.237355 4.908681 4.772817 21 O 1.440016 2.378451 2.888697 3.844272 2.540081 22 H 1.963728 3.235893 3.769381 4.770535 3.389419 6 7 8 9 10 6 H 0.000000 7 C 3.466517 0.000000 8 H 3.644529 1.097908 0.000000 9 H 4.323108 1.093036 1.767933 0.000000 10 H 3.849691 1.093179 1.774197 1.777981 0.000000 11 O 2.644126 2.433563 2.753375 2.644126 3.382950 12 H 2.854034 2.579751 2.489589 2.854034 3.606211 13 C 2.756968 3.939626 4.733704 4.292189 4.237355 14 H 3.798385 4.733704 5.630814 4.958300 4.908681 15 H 2.902940 4.237355 4.908681 4.481737 4.772817 16 H 2.241721 4.292189 4.958300 4.869761 4.481737 17 C 4.292189 3.042066 4.065285 2.756968 3.347252 18 H 4.958300 4.065285 5.117232 3.798385 4.214133 19 H 4.869761 2.756968 3.798385 2.241721 2.902940 20 H 4.481737 3.347252 4.214133 2.902940 3.937845 21 O 3.372292 2.888697 3.844272 3.372292 2.540081 22 H 4.100585 3.769381 4.770535 4.100585 3.389419 11 12 13 14 15 11 O 0.000000 12 H 0.969943 0.000000 13 C 2.888697 3.769381 0.000000 14 H 3.844272 4.770535 1.097908 0.000000 15 H 2.540081 3.389419 1.093179 1.774197 0.000000 16 H 3.372292 4.100585 1.093036 1.767933 1.777981 17 C 2.888697 3.769381 2.503295 2.662107 2.818887 18 H 3.844272 4.770535 2.662107 2.349468 3.079611 19 H 3.372292 4.100585 3.466517 3.644529 3.849691 20 H 2.540081 3.389419 2.818887 3.079611 2.696880 21 O 3.607346 4.320730 2.433563 2.753375 3.382950 22 H 4.320730 5.119184 2.579751 2.489589 3.606211 16 17 18 19 20 16 H 0.000000 17 C 3.466517 0.000000 18 H 3.644529 1.097908 0.000000 19 H 4.323108 1.093036 1.767933 0.000000 20 H 3.849691 1.093179 1.774197 1.777981 0.000000 21 O 2.644126 2.433563 2.753375 2.644126 3.382950 22 H 2.854034 2.579751 2.489589 2.854034 3.606211 21 22 21 O 0.000000 22 H 0.969943 0.000000 Stoichiometry C6H14O2 Framework group C2H[SGH(C2H2O2),X(C4H12)] Deg. of freedom 17 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213732 0.752610 -0.000000 2 6 0 0.213732 -0.752610 -0.000000 3 6 0 1.027780 -1.121254 1.251648 4 1 0 1.367723 -2.162371 1.174734 5 1 0 1.909080 -0.481737 1.348440 6 1 0 0.428194 -1.035847 2.161554 7 6 0 1.027780 -1.121254 -1.251648 8 1 0 1.367723 -2.162371 -1.174734 9 1 0 0.428194 -1.035847 -2.161554 10 1 0 1.909080 -0.481737 -1.348440 11 8 0 -1.027780 -1.482196 0.000000 12 1 0 -0.811195 -2.427648 0.000000 13 6 0 -1.027780 1.121254 1.251648 14 1 0 -1.367723 2.162371 1.174734 15 1 0 -1.909080 0.481737 1.348440 16 1 0 -0.428194 1.035847 2.161554 17 6 0 -1.027780 1.121254 -1.251648 18 1 0 -1.367723 2.162371 -1.174734 19 1 0 -0.428194 1.035847 -2.161554 20 1 0 -1.909080 0.481737 -1.348440 21 8 0 1.027780 1.482196 0.000000 22 1 0 0.811195 2.427648 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4126777 1.7420853 1.7161442 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 45 symmetry adapted cartesian basis functions of BU symmetry. There are 45 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 45 symmetry adapted basis functions of BU symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 442.5211346702 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 2.59D-03 NBF= 45 29 29 45 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 29 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513427/Gau-20684.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000890 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (AU) (BG) (BU) (AG) (BG) (AG) (AU) (BG) Virtual (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (AG) (BU) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (AU) (BG) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=76065397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -387.506043202 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0093 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 0.000318908 -0.000552365 -0.001995591 2 6 -0.000318908 0.000552365 0.001995591 3 6 0.000285028 -0.000072607 -0.000142174 4 1 0.000328234 0.000019283 -0.000137566 5 1 0.000082365 -0.000169961 0.000032243 6 1 -0.000328317 0.000323830 -0.000683963 7 6 -0.000079634 -0.000283145 -0.000142174 8 1 -0.000180816 -0.000274618 -0.000137566 9 1 -0.000116287 0.000446245 -0.000683963 10 1 0.000106008 -0.000156311 0.000032243 11 8 -0.000361444 0.000626039 -0.001086249 12 1 0.000439340 -0.000760960 -0.000156037 13 6 0.000079634 0.000283145 0.000142174 14 1 0.000180816 0.000274618 0.000137566 15 1 -0.000106008 0.000156311 -0.000032243 16 1 0.000116287 -0.000446245 0.000683963 17 6 -0.000285028 0.000072607 0.000142174 18 1 -0.000328234 -0.000019283 0.000137566 19 1 0.000328317 -0.000323830 0.000683963 20 1 -0.000082365 0.000169961 -0.000032243 21 8 0.000361444 -0.000626039 0.001086249 22 1 -0.000439340 0.000760960 0.000156037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995591 RMS 0.000516104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608333 RMS 0.000523814 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.08D-04 DEPred=-7.02D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 1.3577D+00 1.3101D+00 Trust test= 5.81D-01 RLast= 4.37D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00323 Eigenvalues --- 0.00369 0.00369 0.04187 0.04511 0.05357 Eigenvalues --- 0.05357 0.05357 0.05379 0.05611 0.05615 Eigenvalues --- 0.05615 0.05615 0.05968 0.06273 0.06273 Eigenvalues --- 0.07813 0.15105 0.15785 0.15785 0.15893 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16054 0.16693 0.17018 0.19745 0.27363 Eigenvalues --- 0.28519 0.28519 0.28519 0.30587 0.32285 Eigenvalues --- 0.32377 0.34685 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34831 0.35377 0.39877 0.42846 RFO step: Lambda=-1.04251451D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.25119. Iteration 1 RMS(Cart)= 0.01258946 RMS(Int)= 0.00009323 Iteration 2 RMS(Cart)= 0.00009518 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 ClnCor: largest displacement from symmetrization is 5.86D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95693 -0.00112 -0.00384 0.00430 0.00046 2.95739 R2 2.90625 0.00001 0.00077 -0.00056 0.00021 2.90645 R3 2.90625 0.00001 0.00077 -0.00056 0.00021 2.90645 R4 2.72124 -0.00051 -0.00055 -0.00017 -0.00072 2.72052 R5 2.90625 0.00001 0.00077 -0.00056 0.00021 2.90645 R6 2.90625 0.00001 0.00077 -0.00056 0.00021 2.90645 R7 2.72124 -0.00051 -0.00055 -0.00017 -0.00072 2.72052 R8 2.07475 -0.00015 -0.00023 -0.00008 -0.00031 2.07444 R9 2.06581 0.00016 0.00014 0.00010 0.00024 2.06605 R10 2.06554 0.00027 0.00012 -0.00000 0.00012 2.06566 R11 2.07475 -0.00015 -0.00023 -0.00008 -0.00031 2.07444 R12 2.06554 0.00027 0.00012 -0.00000 0.00012 2.06566 R13 2.06581 0.00016 0.00014 0.00010 0.00024 2.06605 R14 1.83293 -0.00017 -0.00355 0.00560 0.00205 1.83497 R15 2.07475 -0.00015 -0.00023 -0.00008 -0.00031 2.07444 R16 2.06581 0.00016 0.00014 0.00010 0.00024 2.06605 R17 2.06554 0.00027 0.00012 -0.00000 0.00012 2.06566 R18 2.07475 -0.00015 -0.00023 -0.00008 -0.00031 2.07444 R19 2.06554 0.00027 0.00012 -0.00000 0.00012 2.06566 R20 2.06581 0.00016 0.00014 0.00010 0.00024 2.06605 R21 1.83293 -0.00017 -0.00355 0.00560 0.00205 1.83497 A1 1.95539 -0.00078 -0.00115 -0.00258 -0.00373 1.95166 A2 1.95539 -0.00078 -0.00115 -0.00258 -0.00373 1.95166 A3 1.82539 0.00022 -0.00266 0.00084 -0.00183 1.82357 A4 1.90152 0.00137 0.00107 0.00522 0.00629 1.90781 A5 1.91230 -0.00004 0.00195 -0.00056 0.00139 1.91369 A6 1.91230 -0.00004 0.00195 -0.00056 0.00139 1.91369 A7 1.95539 -0.00078 -0.00115 -0.00258 -0.00373 1.95166 A8 1.95539 -0.00078 -0.00115 -0.00258 -0.00373 1.95166 A9 1.82539 0.00022 -0.00266 0.00084 -0.00183 1.82357 A10 1.90152 0.00137 0.00107 0.00522 0.00629 1.90781 A11 1.91230 -0.00004 0.00195 -0.00056 0.00139 1.91369 A12 1.91230 -0.00004 0.00195 -0.00056 0.00139 1.91369 A13 1.91153 0.00070 -0.00053 0.00527 0.00474 1.91627 A14 1.93752 0.00011 -0.00074 0.00055 -0.00020 1.93732 A15 1.94810 -0.00113 0.00073 -0.00681 -0.00608 1.94202 A16 1.88739 -0.00024 0.00068 -0.00064 0.00003 1.88742 A17 1.87786 0.00028 0.00050 0.00114 0.00164 1.87950 A18 1.89950 0.00031 -0.00059 0.00066 0.00006 1.89956 A19 1.91153 0.00070 -0.00053 0.00527 0.00474 1.91627 A20 1.94810 -0.00113 0.00073 -0.00681 -0.00608 1.94202 A21 1.93752 0.00011 -0.00074 0.00055 -0.00020 1.93732 A22 1.87786 0.00028 0.00050 0.00114 0.00164 1.87950 A23 1.88739 -0.00024 0.00068 -0.00064 0.00003 1.88742 A24 1.89950 0.00031 -0.00059 0.00066 0.00006 1.89956 A25 1.87690 -0.00161 -0.00350 -0.00533 -0.00883 1.86806 A26 1.91153 0.00070 -0.00053 0.00527 0.00474 1.91627 A27 1.93752 0.00011 -0.00074 0.00055 -0.00020 1.93732 A28 1.94810 -0.00113 0.00073 -0.00681 -0.00608 1.94202 A29 1.88739 -0.00024 0.00068 -0.00064 0.00003 1.88742 A30 1.87786 0.00028 0.00050 0.00114 0.00164 1.87950 A31 1.89950 0.00031 -0.00059 0.00066 0.00006 1.89956 A32 1.91153 0.00070 -0.00053 0.00527 0.00474 1.91627 A33 1.94810 -0.00113 0.00073 -0.00681 -0.00608 1.94202 A34 1.93752 0.00011 -0.00074 0.00055 -0.00020 1.93732 A35 1.87786 0.00028 0.00050 0.00114 0.00164 1.87950 A36 1.88739 -0.00024 0.00068 -0.00064 0.00003 1.88742 A37 1.89950 0.00031 -0.00059 0.00066 0.00006 1.89956 A38 1.87690 -0.00161 -0.00350 -0.00533 -0.00883 1.86806 D1 -0.99827 0.00064 -0.00030 0.00300 0.00271 -0.99557 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 1.07166 0.00032 -0.00015 0.00150 0.00135 1.07301 D4 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 0.99827 -0.00064 0.00030 -0.00300 -0.00271 0.99557 D6 -1.07166 -0.00032 0.00015 -0.00150 -0.00135 -1.07301 D7 1.07166 0.00032 -0.00015 0.00150 0.00135 1.07301 D8 -1.07166 -0.00032 0.00015 -0.00150 -0.00135 -1.07301 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -3.06981 -0.00003 -0.01828 0.00220 -0.01608 -3.08589 D11 -0.98688 0.00019 -0.01824 0.00512 -0.01312 -1.00000 D12 1.13567 -0.00012 -0.01901 0.00162 -0.01738 1.11829 D13 -0.89626 -0.00056 -0.01978 0.00089 -0.01890 -0.91516 D14 1.18667 -0.00035 -0.01974 0.00381 -0.01594 1.17073 D15 -2.97396 -0.00066 -0.02051 0.00031 -0.02020 -2.99416 D16 1.19563 0.00019 -0.01553 0.00303 -0.01251 1.18312 D17 -3.00462 0.00041 -0.01550 0.00595 -0.00955 -3.01417 D18 -0.88207 0.00009 -0.01626 0.00245 -0.01381 -0.89588 D19 3.06981 0.00003 0.01828 -0.00220 0.01608 3.08589 D20 -1.13567 0.00012 0.01901 -0.00162 0.01738 -1.11829 D21 0.98688 -0.00019 0.01824 -0.00512 0.01312 1.00000 D22 0.89626 0.00056 0.01978 -0.00089 0.01890 0.91516 D23 2.97396 0.00066 0.02051 -0.00031 0.02020 2.99416 D24 -1.18667 0.00035 0.01974 -0.00381 0.01594 -1.17073 D25 -1.19563 -0.00019 0.01553 -0.00303 0.01251 -1.18312 D26 0.88207 -0.00009 0.01626 -0.00245 0.01381 0.89588 D27 3.00462 -0.00041 0.01550 -0.00595 0.00955 3.01417 D28 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D29 -1.04264 -0.00081 -0.00187 -0.00285 -0.00471 -1.04735 D30 1.04264 0.00081 0.00187 0.00285 0.00471 1.04735 D31 -3.06981 -0.00003 -0.01828 0.00220 -0.01608 -3.08589 D32 -0.98688 0.00019 -0.01824 0.00512 -0.01312 -1.00000 D33 1.13567 -0.00012 -0.01901 0.00162 -0.01738 1.11829 D34 -0.89626 -0.00056 -0.01978 0.00089 -0.01890 -0.91516 D35 1.18667 -0.00035 -0.01974 0.00381 -0.01594 1.17073 D36 -2.97396 -0.00066 -0.02051 0.00031 -0.02020 -2.99416 D37 1.19563 0.00019 -0.01553 0.00303 -0.01251 1.18312 D38 -3.00462 0.00041 -0.01550 0.00595 -0.00955 -3.01417 D39 -0.88207 0.00009 -0.01626 0.00245 -0.01381 -0.89588 D40 3.06981 0.00003 0.01828 -0.00220 0.01608 3.08589 D41 -1.13567 0.00012 0.01901 -0.00162 0.01738 -1.11829 D42 0.98688 -0.00019 0.01824 -0.00512 0.01312 1.00000 D43 0.89626 0.00056 0.01978 -0.00089 0.01890 0.91516 D44 2.97396 0.00066 0.02051 -0.00031 0.02020 2.99416 D45 -1.18667 0.00035 0.01974 -0.00381 0.01594 -1.17073 D46 -1.19563 -0.00019 0.01553 -0.00303 0.01251 -1.18312 D47 0.88207 -0.00009 0.01626 -0.00245 0.01381 0.89588 D48 3.00462 -0.00041 0.01550 -0.00595 0.00955 3.01417 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 -1.04264 -0.00081 -0.00187 -0.00285 -0.00471 -1.04735 D51 1.04264 0.00081 0.00187 0.00285 0.00471 1.04735 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.048108 0.001800 NO RMS Displacement 0.012591 0.001200 NO Predicted change in Energy=-1.038335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014737 0.025525 -0.011936 2 6 0 0.014737 -0.025525 1.551936 3 6 0 1.452603 -0.006899 2.097577 4 1 0 1.436476 -0.101088 3.191155 5 1 0 2.036055 -0.838231 1.692870 6 1 0 1.957633 0.931031 1.852432 7 6 0 -0.720327 -1.261441 2.097577 8 1 0 -0.630693 -1.294569 3.191155 9 1 0 -1.785113 -1.229844 1.852432 10 1 0 -0.292098 -2.182391 1.692870 11 8 0 -0.674933 1.169017 1.964216 12 1 0 -0.678245 1.174756 2.935220 13 6 0 0.720327 1.261441 -0.557577 14 1 0 0.630693 1.294569 -1.651155 15 1 0 0.292098 2.182391 -0.152870 16 1 0 1.785113 1.229844 -0.312432 17 6 0 -1.452603 0.006899 -0.557577 18 1 0 -1.436476 0.101088 -1.651155 19 1 0 -1.957633 -0.931031 -0.312432 20 1 0 -2.036055 0.838231 -0.152870 21 8 0 0.674933 -1.169017 -0.424216 22 1 0 0.678245 -1.174756 -1.395220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564983 0.000000 3 C 2.569860 1.538028 0.000000 4 H 3.518784 2.171195 1.097745 0.000000 5 H 2.803246 2.183136 1.093305 1.774185 0.000000 6 H 2.861128 2.186354 1.093099 1.768913 1.778173 7 C 2.569860 1.538028 2.509083 2.682187 2.817896 8 H 3.518784 2.171195 2.682187 2.386961 3.092676 9 H 2.861128 2.186354 3.469654 3.666729 3.844496 10 H 2.803246 2.183136 2.817896 3.092676 2.688320 11 O 2.376681 1.439635 2.434538 2.752561 3.384100 12 H 3.232136 1.958155 2.576523 2.483008 3.600414 13 C 1.538028 2.569860 3.032286 4.052449 3.347279 14 H 2.171195 3.518784 4.052449 5.103440 4.207895 15 H 2.183136 2.803246 3.347279 4.207895 3.946176 16 H 2.186354 2.861128 2.729147 3.764047 2.891565 17 C 1.538028 2.569860 3.935766 4.734071 4.236685 18 H 2.171195 3.518784 4.734071 5.634065 4.911547 19 H 2.186354 2.861128 4.276900 4.948121 4.469832 20 H 2.183136 2.803246 4.236685 4.911547 4.774868 21 O 1.439635 2.376681 2.883527 3.845949 2.538529 22 H 1.958155 3.232136 3.763396 4.771007 3.390162 6 7 8 9 10 6 H 0.000000 7 C 3.469654 0.000000 8 H 3.666729 1.097745 0.000000 9 H 4.321751 1.093099 1.768913 0.000000 10 H 3.844496 1.093305 1.774185 1.778173 0.000000 11 O 2.645663 2.434538 2.752561 2.645663 3.384100 12 H 2.860015 2.576523 2.483008 2.860015 3.600414 13 C 2.729147 3.935766 4.734071 4.276900 4.236685 14 H 3.764047 4.734071 5.634065 4.948121 4.911547 15 H 2.891565 4.236685 4.911547 4.469832 4.774868 16 H 2.192188 4.276900 4.948121 4.845949 4.469832 17 C 4.276900 3.032286 4.052449 2.729147 3.347279 18 H 4.948121 4.052449 5.103440 3.764047 4.207895 19 H 4.845949 2.729147 3.764047 2.192188 2.891565 20 H 4.469832 3.347279 4.207895 2.891565 3.946176 21 O 3.352410 2.883527 3.845949 3.352410 2.538529 22 H 4.076569 3.763396 4.771007 4.076569 3.390162 11 12 13 14 15 11 O 0.000000 12 H 0.971027 0.000000 13 C 2.883527 3.763396 0.000000 14 H 3.845949 4.771007 1.097745 0.000000 15 H 2.538529 3.390162 1.093305 1.774185 0.000000 16 H 3.352410 4.076569 1.093099 1.768913 1.778173 17 C 2.883527 3.763396 2.509083 2.682187 2.817896 18 H 3.845949 4.771007 2.682187 2.386961 3.092676 19 H 3.352410 4.076569 3.469654 3.666729 3.844496 20 H 2.538529 3.390162 2.817896 3.092676 2.688320 21 O 3.604601 4.313951 2.434538 2.752561 3.384100 22 H 4.313951 5.110086 2.576523 2.483008 3.600414 16 17 18 19 20 16 H 0.000000 17 C 3.469654 0.000000 18 H 3.666729 1.097745 0.000000 19 H 4.321751 1.093099 1.768913 0.000000 20 H 3.844496 1.093305 1.774185 1.778173 0.000000 21 O 2.645663 2.434538 2.752561 2.645663 3.384100 22 H 2.860015 2.576523 2.483008 2.860015 3.600414 21 22 21 O 0.000000 22 H 0.971027 0.000000 Stoichiometry C6H14O2 Framework group C2H[SGH(C2H2O2),X(C4H12)] Deg. of freedom 17 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214628 0.752481 -0.000000 2 6 0 0.214628 -0.752481 -0.000000 3 6 0 1.027050 -1.115283 1.254542 4 1 0 1.358577 -2.159987 1.193481 5 1 0 1.913424 -0.481544 1.344160 6 1 0 0.425047 -1.010325 2.160875 7 6 0 1.027050 -1.115283 -1.254542 8 1 0 1.358577 -2.159987 -1.193481 9 1 0 0.425047 -1.010325 -2.160875 10 1 0 1.913424 -0.481544 -1.344160 11 8 0 -1.027050 -1.481032 -0.000000 12 1 0 -0.802512 -2.425741 0.000000 13 6 0 -1.027050 1.115283 1.254542 14 1 0 -1.358577 2.159987 1.193481 15 1 0 -1.913424 0.481544 1.344160 16 1 0 -0.425047 1.010325 2.160875 17 6 0 -1.027050 1.115283 -1.254542 18 1 0 -1.358577 2.159987 -1.193481 19 1 0 -0.425047 1.010325 -2.160875 20 1 0 -1.913424 0.481544 -1.344160 21 8 0 1.027050 1.481032 0.000000 22 1 0 0.802512 2.425741 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4080231 1.7493865 1.7201041 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 45 symmetry adapted cartesian basis functions of BU symmetry. There are 45 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 45 symmetry adapted basis functions of BU symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 442.7567210348 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 2.58D-03 NBF= 45 29 29 45 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 29 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513427/Gau-20684.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000424 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BG) Virtual (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (AU) (BG) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=76065397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -387.506146078 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0093 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 0.000109259 -0.000189241 -0.000825716 2 6 -0.000109259 0.000189241 0.000825716 3 6 -0.000054209 0.000016833 -0.000225528 4 1 -0.000012887 -0.000038608 -0.000004170 5 1 0.000021319 -0.000042537 0.000028458 6 1 -0.000048265 0.000060362 -0.000001810 7 6 0.000012527 0.000055363 -0.000225528 8 1 0.000039879 -0.000008144 -0.000004170 9 1 -0.000028142 0.000071980 -0.000001810 10 1 0.000026179 -0.000039731 0.000028458 11 8 -0.000004267 0.000007390 0.001077853 12 1 -0.000015403 0.000026678 -0.001018582 13 6 -0.000012527 -0.000055363 0.000225528 14 1 -0.000039879 0.000008144 0.000004170 15 1 -0.000026179 0.000039731 -0.000028458 16 1 0.000028142 -0.000071980 0.000001810 17 6 0.000054209 -0.000016833 0.000225528 18 1 0.000012887 0.000038608 0.000004170 19 1 0.000048265 -0.000060362 0.000001810 20 1 -0.000021319 0.000042537 -0.000028458 21 8 0.000004267 -0.000007390 -0.001077853 22 1 0.000015403 -0.000026678 0.001018582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077853 RMS 0.000304485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017710 RMS 0.000156431 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.03D-04 DEPred=-1.04D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-02 DXNew= 2.2034D+00 2.9144D-01 Trust test= 9.91D-01 RLast= 9.71D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00331 Eigenvalues --- 0.00369 0.00369 0.04196 0.04512 0.05392 Eigenvalues --- 0.05392 0.05392 0.05461 0.05586 0.05593 Eigenvalues --- 0.05593 0.05593 0.05909 0.06328 0.06328 Eigenvalues --- 0.07893 0.13924 0.15524 0.15811 0.15811 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.16612 0.16657 0.19069 0.27237 Eigenvalues --- 0.28519 0.28519 0.28519 0.30704 0.32377 Eigenvalues --- 0.33427 0.34712 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34847 0.35730 0.39877 0.46920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.03716774D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83796 0.16204 Iteration 1 RMS(Cart)= 0.00216396 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95739 0.00046 -0.00007 0.00251 0.00243 2.95982 R2 2.90645 -0.00016 -0.00003 -0.00068 -0.00072 2.90573 R3 2.90645 -0.00016 -0.00003 -0.00068 -0.00072 2.90573 R4 2.72052 0.00005 0.00012 -0.00033 -0.00021 2.72031 R5 2.90645 -0.00016 -0.00003 -0.00068 -0.00072 2.90573 R6 2.90645 -0.00016 -0.00003 -0.00068 -0.00072 2.90573 R7 2.72052 0.00005 0.00012 -0.00033 -0.00021 2.72031 R8 2.07444 -0.00000 0.00005 0.00002 0.00007 2.07451 R9 2.06605 0.00003 -0.00004 0.00016 0.00012 2.06617 R10 2.06566 0.00003 -0.00002 0.00013 0.00011 2.06577 R11 2.07444 -0.00000 0.00005 0.00002 0.00007 2.07451 R12 2.06566 0.00003 -0.00002 0.00013 0.00011 2.06577 R13 2.06605 0.00003 -0.00004 0.00016 0.00012 2.06617 R14 1.83497 -0.00102 -0.00033 -0.00209 -0.00242 1.83256 R15 2.07444 -0.00000 0.00005 0.00002 0.00007 2.07451 R16 2.06605 0.00003 -0.00004 0.00016 0.00012 2.06617 R17 2.06566 0.00003 -0.00002 0.00013 0.00011 2.06577 R18 2.07444 -0.00000 0.00005 0.00002 0.00007 2.07451 R19 2.06566 0.00003 -0.00002 0.00013 0.00011 2.06577 R20 2.06605 0.00003 -0.00004 0.00016 0.00012 2.06617 R21 1.83497 -0.00102 -0.00033 -0.00209 -0.00242 1.83256 A1 1.95166 -0.00011 0.00060 -0.00184 -0.00124 1.95043 A2 1.95166 -0.00011 0.00060 -0.00184 -0.00124 1.95043 A3 1.82357 0.00011 0.00030 0.00072 0.00102 1.82458 A4 1.90781 0.00015 -0.00102 0.00204 0.00102 1.90883 A5 1.91369 -0.00003 -0.00023 0.00045 0.00023 1.91392 A6 1.91369 -0.00003 -0.00023 0.00045 0.00023 1.91392 A7 1.95166 -0.00011 0.00060 -0.00184 -0.00124 1.95043 A8 1.95166 -0.00011 0.00060 -0.00184 -0.00124 1.95043 A9 1.82357 0.00011 0.00030 0.00072 0.00102 1.82458 A10 1.90781 0.00015 -0.00102 0.00204 0.00102 1.90883 A11 1.91369 -0.00003 -0.00023 0.00045 0.00023 1.91392 A12 1.91369 -0.00003 -0.00023 0.00045 0.00023 1.91392 A13 1.91627 -0.00002 -0.00077 0.00098 0.00021 1.91649 A14 1.93732 0.00005 0.00003 0.00055 0.00059 1.93791 A15 1.94202 -0.00008 0.00098 -0.00196 -0.00097 1.94105 A16 1.88742 -0.00003 -0.00000 -0.00046 -0.00046 1.88696 A17 1.87950 0.00004 -0.00027 0.00036 0.00009 1.87960 A18 1.89956 0.00004 -0.00001 0.00055 0.00054 1.90010 A19 1.91627 -0.00002 -0.00077 0.00098 0.00021 1.91649 A20 1.94202 -0.00008 0.00098 -0.00196 -0.00097 1.94105 A21 1.93732 0.00005 0.00003 0.00055 0.00059 1.93791 A22 1.87950 0.00004 -0.00027 0.00036 0.00009 1.87960 A23 1.88742 -0.00003 -0.00000 -0.00046 -0.00046 1.88696 A24 1.89956 0.00004 -0.00001 0.00055 0.00054 1.90010 A25 1.86806 0.00007 0.00143 -0.00108 0.00035 1.86842 A26 1.91627 -0.00002 -0.00077 0.00098 0.00021 1.91649 A27 1.93732 0.00005 0.00003 0.00055 0.00059 1.93791 A28 1.94202 -0.00008 0.00098 -0.00196 -0.00097 1.94105 A29 1.88742 -0.00003 -0.00000 -0.00046 -0.00046 1.88696 A30 1.87950 0.00004 -0.00027 0.00036 0.00009 1.87960 A31 1.89956 0.00004 -0.00001 0.00055 0.00054 1.90010 A32 1.91627 -0.00002 -0.00077 0.00098 0.00021 1.91649 A33 1.94202 -0.00008 0.00098 -0.00196 -0.00097 1.94105 A34 1.93732 0.00005 0.00003 0.00055 0.00059 1.93791 A35 1.87950 0.00004 -0.00027 0.00036 0.00009 1.87960 A36 1.88742 -0.00003 -0.00000 -0.00046 -0.00046 1.88696 A37 1.89956 0.00004 -0.00001 0.00055 0.00054 1.90010 A38 1.86806 0.00007 0.00143 -0.00108 0.00035 1.86842 D1 -0.99557 0.00004 -0.00044 -0.00005 -0.00049 -0.99606 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D3 1.07301 0.00002 -0.00022 -0.00003 -0.00025 1.07277 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.99557 -0.00004 0.00044 0.00005 0.00049 0.99606 D6 -1.07301 -0.00002 0.00022 0.00003 0.00025 -1.07277 D7 1.07301 0.00002 -0.00022 -0.00003 -0.00025 1.07277 D8 -1.07301 -0.00002 0.00022 0.00003 0.00025 -1.07277 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 -3.08589 0.00006 0.00261 0.00102 0.00362 -3.08227 D11 -1.00000 0.00005 0.00213 0.00143 0.00356 -0.99645 D12 1.11829 0.00008 0.00282 0.00116 0.00398 1.12227 D13 -0.91516 -0.00004 0.00306 -0.00116 0.00191 -0.91325 D14 1.17073 -0.00006 0.00258 -0.00074 0.00184 1.17257 D15 -2.99416 -0.00003 0.00327 -0.00101 0.00226 -2.99190 D16 1.18312 0.00000 0.00203 0.00093 0.00296 1.18608 D17 -3.01417 -0.00001 0.00155 0.00134 0.00289 -3.01128 D18 -0.89588 0.00002 0.00224 0.00108 0.00332 -0.89256 D19 3.08589 -0.00006 -0.00261 -0.00102 -0.00362 3.08227 D20 -1.11829 -0.00008 -0.00282 -0.00116 -0.00398 -1.12227 D21 1.00000 -0.00005 -0.00213 -0.00143 -0.00356 0.99645 D22 0.91516 0.00004 -0.00306 0.00116 -0.00191 0.91325 D23 2.99416 0.00003 -0.00327 0.00101 -0.00226 2.99190 D24 -1.17073 0.00006 -0.00258 0.00074 -0.00184 -1.17257 D25 -1.18312 -0.00000 -0.00203 -0.00093 -0.00296 -1.18608 D26 0.89588 -0.00002 -0.00224 -0.00108 -0.00332 0.89256 D27 3.01417 0.00001 -0.00155 -0.00134 -0.00289 3.01128 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.04735 -0.00008 0.00076 -0.00153 -0.00077 -1.04812 D30 1.04735 0.00008 -0.00076 0.00153 0.00077 1.04812 D31 -3.08589 0.00006 0.00261 0.00102 0.00362 -3.08227 D32 -1.00000 0.00005 0.00213 0.00143 0.00356 -0.99645 D33 1.11829 0.00008 0.00282 0.00116 0.00398 1.12227 D34 -0.91516 -0.00004 0.00306 -0.00116 0.00191 -0.91325 D35 1.17073 -0.00006 0.00258 -0.00074 0.00184 1.17257 D36 -2.99416 -0.00003 0.00327 -0.00101 0.00226 -2.99190 D37 1.18312 0.00000 0.00203 0.00093 0.00296 1.18608 D38 -3.01417 -0.00001 0.00155 0.00134 0.00289 -3.01128 D39 -0.89588 0.00002 0.00224 0.00108 0.00332 -0.89256 D40 3.08589 -0.00006 -0.00261 -0.00102 -0.00362 3.08227 D41 -1.11829 -0.00008 -0.00282 -0.00116 -0.00398 -1.12227 D42 1.00000 -0.00005 -0.00213 -0.00143 -0.00356 0.99645 D43 0.91516 0.00004 -0.00306 0.00116 -0.00191 0.91325 D44 2.99416 0.00003 -0.00327 0.00101 -0.00226 2.99190 D45 -1.17073 0.00006 -0.00258 0.00074 -0.00184 -1.17257 D46 -1.18312 -0.00000 -0.00203 -0.00093 -0.00296 -1.18608 D47 0.89588 -0.00002 -0.00224 -0.00108 -0.00332 0.89256 D48 3.01417 0.00001 -0.00155 -0.00134 -0.00289 3.01128 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -1.04735 -0.00008 0.00076 -0.00153 -0.00077 -1.04812 D51 1.04735 0.00008 -0.00076 0.00153 0.00077 1.04812 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.006687 0.001800 NO RMS Displacement 0.002164 0.001200 NO Predicted change in Energy=-5.186963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014313 0.024791 -0.012612 2 6 0 0.014313 -0.024791 1.552612 3 6 0 1.452203 -0.005921 2.097110 4 1 0 1.437210 -0.102729 3.190513 5 1 0 2.036778 -0.835546 1.690359 6 1 0 1.955073 0.933674 1.853639 7 6 0 -0.720974 -1.260605 2.097110 8 1 0 -0.629639 -1.296025 3.190513 9 1 0 -1.786122 -1.226306 1.853639 10 1 0 -0.294785 -2.181674 1.690359 11 8 0 -0.675323 1.169693 1.964728 12 1 0 -0.678849 1.175802 2.934450 13 6 0 0.720974 1.260605 -0.557110 14 1 0 0.629639 1.296025 -1.650513 15 1 0 0.294785 2.181674 -0.150359 16 1 0 1.786122 1.226306 -0.313639 17 6 0 -1.452203 0.005921 -0.557110 18 1 0 -1.437210 0.102729 -1.650513 19 1 0 -1.955073 -0.933674 -0.313639 20 1 0 -2.036778 0.835546 -0.150359 21 8 0 0.675323 -1.169693 -0.424728 22 1 0 0.678849 -1.175802 -1.394450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566270 0.000000 3 C 2.569541 1.537648 0.000000 4 H 3.518975 2.171044 1.097782 0.000000 5 H 2.801296 2.183268 1.093368 1.773968 0.000000 6 H 2.861371 2.185366 1.093158 1.769052 1.778616 7 C 2.569541 1.537648 2.509369 2.682157 2.819808 8 H 3.518975 2.171044 2.682157 2.386592 3.093911 9 H 2.861371 2.185366 3.469203 3.665996 3.846286 10 H 2.801296 2.183268 2.819808 3.093911 2.692257 11 O 2.378573 1.439524 2.434329 2.753979 3.384044 12 H 3.232894 1.957390 2.576623 2.485542 3.601099 13 C 1.537648 2.569541 3.030457 4.051710 3.343098 14 H 2.171044 3.518975 4.051710 5.103353 4.205360 15 H 2.183268 2.801296 3.343098 4.205360 3.940354 16 H 2.185366 2.861371 2.727929 3.763928 2.886185 17 C 1.537648 2.569541 3.934540 4.733412 4.234639 18 H 2.171044 3.518975 4.733412 5.633829 4.910231 19 H 2.185366 2.861371 4.275742 4.947437 4.467719 20 H 2.183268 2.801296 4.234639 4.910231 4.772278 21 O 1.439524 2.378573 2.884021 3.845627 2.537480 22 H 1.957390 3.232894 3.762671 4.769536 3.387593 6 7 8 9 10 6 H 0.000000 7 C 3.469203 0.000000 8 H 3.665996 1.097782 0.000000 9 H 4.319961 1.093158 1.769052 0.000000 10 H 3.846286 1.093368 1.773968 1.778616 0.000000 11 O 2.643299 2.434329 2.753979 2.643299 3.384044 12 H 2.857329 2.576623 2.485542 2.857329 3.601099 13 C 2.727929 3.934540 4.733412 4.275742 4.234639 14 H 3.763928 4.733412 5.633829 4.947437 4.910231 15 H 2.886185 4.234639 4.910231 4.467719 4.772278 16 H 2.193461 4.275742 4.947437 4.844928 4.467719 17 C 4.275742 3.030457 4.051710 2.727929 3.343098 18 H 4.947437 4.051710 5.103353 3.763928 4.205360 19 H 4.844928 2.727929 3.763928 2.193461 2.886185 20 H 4.467719 3.343098 4.205360 2.886185 3.940354 21 O 3.354530 2.884021 3.845627 3.354530 2.537480 22 H 4.077832 3.762671 4.769536 4.077832 3.387593 11 12 13 14 15 11 O 0.000000 12 H 0.969747 0.000000 13 C 2.884021 3.762671 0.000000 14 H 3.845627 4.769536 1.097782 0.000000 15 H 2.537480 3.387593 1.093368 1.773968 0.000000 16 H 3.354530 4.077832 1.093158 1.769052 1.778616 17 C 2.884021 3.762671 2.509369 2.682157 2.819808 18 H 3.845627 4.769536 2.682157 2.386592 3.093911 19 H 3.354530 4.077832 3.469203 3.665996 3.846286 20 H 2.537480 3.387593 2.819808 3.093911 2.692257 21 O 3.606449 4.314998 2.434329 2.753979 3.384044 22 H 4.314998 5.110064 2.576623 2.485542 3.601099 16 17 18 19 20 16 H 0.000000 17 C 3.469203 0.000000 18 H 3.665996 1.097782 0.000000 19 H 4.319961 1.093158 1.769052 0.000000 20 H 3.846286 1.093368 1.773968 1.778616 0.000000 21 O 2.643299 2.434329 2.753979 2.643299 3.384044 22 H 2.857329 2.576623 2.485542 2.857329 3.601099 21 22 21 O 0.000000 22 H 0.969747 0.000000 Stoichiometry C6H14O2 Framework group C2H[SGH(C2H2O2),X(C4H12)] Deg. of freedom 17 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214477 0.753193 -0.000000 2 6 0 0.214477 -0.753193 -0.000000 3 6 0 1.026679 -1.114382 1.254684 4 1 0 1.361628 -2.158013 1.193296 5 1 0 1.911244 -0.478273 1.346128 6 1 0 0.422556 -1.012059 2.159980 7 6 0 1.026679 -1.114382 -1.254684 8 1 0 1.361628 -2.158013 -1.193296 9 1 0 0.422556 -1.012059 -2.159980 10 1 0 1.911244 -0.478273 -1.346128 11 8 0 -1.026679 -1.482413 -0.000000 12 1 0 -0.802220 -2.425826 -0.000000 13 6 0 -1.026679 1.114382 1.254684 14 1 0 -1.361628 2.158013 1.193296 15 1 0 -1.911244 0.478273 1.346128 16 1 0 -0.422556 1.012059 2.159980 17 6 0 -1.026679 1.114382 -1.254684 18 1 0 -1.361628 2.158013 -1.193296 19 1 0 -0.422556 1.012059 -2.159980 20 1 0 -1.911244 0.478273 -1.346128 21 8 0 1.026679 1.482413 -0.000000 22 1 0 0.802220 2.425826 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4077982 1.7496527 1.7202286 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 45 symmetry adapted cartesian basis functions of BU symmetry. There are 45 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 45 symmetry adapted basis functions of BU symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 442.7773889602 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 2.58D-03 NBF= 45 29 29 45 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 29 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513427/Gau-20684.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000250 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BG) Virtual (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (AU) (BG) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=76065397. 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) = -387.506150770 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0093 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 -0.000049393 0.000085551 -0.000139545 2 6 0.000049393 -0.000085551 0.000139545 3 6 0.000053953 0.000066413 -0.000026516 4 1 -0.000007331 -0.000001544 -0.000003926 5 1 -0.000024369 0.000004588 -0.000004526 6 1 0.000013192 -0.000010963 0.000019840 7 6 -0.000084492 -0.000013519 -0.000026516 8 1 0.000005002 0.000005577 -0.000003926 9 1 0.000002898 -0.000016906 0.000019840 10 1 0.000008211 0.000023399 -0.000004526 11 8 0.000018970 -0.000032858 -0.000254692 12 1 -0.000003184 0.000005516 0.000188052 13 6 0.000084492 0.000013519 0.000026516 14 1 -0.000005002 -0.000005577 0.000003926 15 1 -0.000008211 -0.000023399 0.000004526 16 1 -0.000002898 0.000016906 -0.000019840 17 6 -0.000053953 -0.000066413 0.000026516 18 1 0.000007331 0.000001544 0.000003926 19 1 -0.000013192 0.000010963 -0.000019840 20 1 0.000024369 -0.000004588 0.000004526 21 8 -0.000018970 0.000032858 0.000254692 22 1 0.000003184 -0.000005516 -0.000188052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254692 RMS 0.000067371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188685 RMS 0.000031716 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.69D-06 DEPred=-5.19D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.2034D+00 5.7598D-02 Trust test= 9.04D-01 RLast= 1.92D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00320 Eigenvalues --- 0.00369 0.00369 0.04206 0.04647 0.05393 Eigenvalues --- 0.05393 0.05393 0.05421 0.05594 0.05594 Eigenvalues --- 0.05594 0.05613 0.05898 0.06329 0.06329 Eigenvalues --- 0.07568 0.14765 0.15420 0.15817 0.15817 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16213 0.16378 0.16641 0.18787 0.27279 Eigenvalues --- 0.28519 0.28519 0.28519 0.30657 0.32377 Eigenvalues --- 0.33793 0.34773 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34849 0.35793 0.39877 0.51644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.30924059D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14307 -0.16522 0.02216 Iteration 1 RMS(Cart)= 0.00055271 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 3.74D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95982 0.00004 0.00034 -0.00011 0.00023 2.96005 R2 2.90573 0.00003 -0.00011 0.00017 0.00006 2.90580 R3 2.90573 0.00003 -0.00011 0.00017 0.00006 2.90580 R4 2.72031 -0.00005 -0.00001 -0.00006 -0.00007 2.72023 R5 2.90573 0.00003 -0.00011 0.00017 0.00006 2.90580 R6 2.90573 0.00003 -0.00011 0.00017 0.00006 2.90580 R7 2.72031 -0.00005 -0.00001 -0.00006 -0.00007 2.72023 R8 2.07451 -0.00000 0.00002 -0.00004 -0.00002 2.07449 R9 2.06617 -0.00001 0.00001 -0.00005 -0.00004 2.06613 R10 2.06577 -0.00001 0.00001 -0.00003 -0.00002 2.06575 R11 2.07451 -0.00000 0.00002 -0.00004 -0.00002 2.07449 R12 2.06577 -0.00001 0.00001 -0.00003 -0.00002 2.06575 R13 2.06617 -0.00001 0.00001 -0.00005 -0.00004 2.06613 R14 1.83256 0.00019 -0.00039 0.00079 0.00040 1.83296 R15 2.07451 -0.00000 0.00002 -0.00004 -0.00002 2.07449 R16 2.06617 -0.00001 0.00001 -0.00005 -0.00004 2.06613 R17 2.06577 -0.00001 0.00001 -0.00003 -0.00002 2.06575 R18 2.07451 -0.00000 0.00002 -0.00004 -0.00002 2.07449 R19 2.06577 -0.00001 0.00001 -0.00003 -0.00002 2.06575 R20 2.06617 -0.00001 0.00001 -0.00005 -0.00004 2.06613 R21 1.83256 0.00019 -0.00039 0.00079 0.00040 1.83296 A1 1.95043 -0.00001 -0.00009 -0.00004 -0.00014 1.95029 A2 1.95043 -0.00001 -0.00009 -0.00004 -0.00014 1.95029 A3 1.82458 -0.00002 0.00019 -0.00055 -0.00037 1.82422 A4 1.90883 0.00003 0.00001 0.00046 0.00047 1.90930 A5 1.91392 0.00000 0.00000 0.00007 0.00007 1.91399 A6 1.91392 0.00000 0.00000 0.00007 0.00007 1.91399 A7 1.95043 -0.00001 -0.00009 -0.00004 -0.00014 1.95029 A8 1.95043 -0.00001 -0.00009 -0.00004 -0.00014 1.95029 A9 1.82458 -0.00002 0.00019 -0.00055 -0.00037 1.82422 A10 1.90883 0.00003 0.00001 0.00046 0.00047 1.90930 A11 1.91392 0.00000 0.00000 0.00007 0.00007 1.91399 A12 1.91392 0.00000 0.00000 0.00007 0.00007 1.91399 A13 1.91649 -0.00001 -0.00007 -0.00002 -0.00009 1.91639 A14 1.93791 -0.00004 0.00009 -0.00031 -0.00022 1.93769 A15 1.94105 0.00004 -0.00000 0.00024 0.00023 1.94128 A16 1.88696 0.00001 -0.00007 0.00006 -0.00001 1.88695 A17 1.87960 -0.00001 -0.00002 0.00003 0.00001 1.87960 A18 1.90010 0.00000 0.00008 0.00001 0.00008 1.90018 A19 1.91649 -0.00001 -0.00007 -0.00002 -0.00009 1.91639 A20 1.94105 0.00004 -0.00000 0.00024 0.00023 1.94128 A21 1.93791 -0.00004 0.00009 -0.00031 -0.00022 1.93769 A22 1.87960 -0.00001 -0.00002 0.00003 0.00001 1.87960 A23 1.88696 0.00001 -0.00007 0.00006 -0.00001 1.88695 A24 1.90010 0.00000 0.00008 0.00001 0.00008 1.90018 A25 1.86842 0.00001 0.00025 -0.00018 0.00006 1.86848 A26 1.91649 -0.00001 -0.00007 -0.00002 -0.00009 1.91639 A27 1.93791 -0.00004 0.00009 -0.00031 -0.00022 1.93769 A28 1.94105 0.00004 -0.00000 0.00024 0.00023 1.94128 A29 1.88696 0.00001 -0.00007 0.00006 -0.00001 1.88695 A30 1.87960 -0.00001 -0.00002 0.00003 0.00001 1.87960 A31 1.90010 0.00000 0.00008 0.00001 0.00008 1.90018 A32 1.91649 -0.00001 -0.00007 -0.00002 -0.00009 1.91639 A33 1.94105 0.00004 -0.00000 0.00024 0.00023 1.94128 A34 1.93791 -0.00004 0.00009 -0.00031 -0.00022 1.93769 A35 1.87960 -0.00001 -0.00002 0.00003 0.00001 1.87960 A36 1.88696 0.00001 -0.00007 0.00006 -0.00001 1.88695 A37 1.90010 0.00000 0.00008 0.00001 0.00008 1.90018 A38 1.86842 0.00001 0.00025 -0.00018 0.00006 1.86848 D1 -0.99606 0.00002 -0.00013 0.00054 0.00041 -0.99565 D2 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 1.07277 0.00001 -0.00007 0.00027 0.00020 1.07297 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.99606 -0.00002 0.00013 -0.00054 -0.00041 0.99565 D6 -1.07277 -0.00001 0.00007 -0.00027 -0.00020 -1.07297 D7 1.07277 0.00001 -0.00007 0.00027 0.00020 1.07297 D8 -1.07277 -0.00001 0.00007 -0.00027 -0.00020 -1.07297 D9 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D10 -3.08227 -0.00000 0.00087 -0.00012 0.00075 -3.08151 D11 -0.99645 -0.00002 0.00080 -0.00026 0.00054 -0.99590 D12 1.12227 -0.00001 0.00095 -0.00030 0.00066 1.12293 D13 -0.91325 0.00000 0.00069 0.00013 0.00082 -0.91243 D14 1.17257 -0.00001 0.00062 -0.00001 0.00061 1.17318 D15 -2.99190 -0.00000 0.00077 -0.00005 0.00072 -2.99118 D16 1.18608 0.00003 0.00070 0.00054 0.00124 1.18732 D17 -3.01128 0.00001 0.00063 0.00040 0.00103 -3.01025 D18 -0.89256 0.00002 0.00078 0.00036 0.00114 -0.89142 D19 3.08227 0.00000 -0.00087 0.00012 -0.00075 3.08151 D20 -1.12227 0.00001 -0.00095 0.00030 -0.00066 -1.12293 D21 0.99645 0.00002 -0.00080 0.00026 -0.00054 0.99590 D22 0.91325 -0.00000 -0.00069 -0.00013 -0.00082 0.91243 D23 2.99190 0.00000 -0.00077 0.00005 -0.00072 2.99118 D24 -1.17257 0.00001 -0.00062 0.00001 -0.00061 -1.17318 D25 -1.18608 -0.00003 -0.00070 -0.00054 -0.00124 -1.18732 D26 0.89256 -0.00002 -0.00078 -0.00036 -0.00114 0.89142 D27 3.01128 -0.00001 -0.00063 -0.00040 -0.00103 3.01025 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.04812 -0.00002 -0.00001 -0.00033 -0.00033 -1.04845 D30 1.04812 0.00002 0.00001 0.00033 0.00033 1.04845 D31 -3.08227 -0.00000 0.00087 -0.00012 0.00075 -3.08151 D32 -0.99645 -0.00002 0.00080 -0.00026 0.00054 -0.99590 D33 1.12227 -0.00001 0.00095 -0.00030 0.00066 1.12293 D34 -0.91325 0.00000 0.00069 0.00013 0.00082 -0.91243 D35 1.17257 -0.00001 0.00062 -0.00001 0.00061 1.17318 D36 -2.99190 -0.00000 0.00077 -0.00005 0.00072 -2.99118 D37 1.18608 0.00003 0.00070 0.00054 0.00124 1.18732 D38 -3.01128 0.00001 0.00063 0.00040 0.00103 -3.01025 D39 -0.89256 0.00002 0.00078 0.00036 0.00114 -0.89142 D40 3.08227 0.00000 -0.00087 0.00012 -0.00075 3.08151 D41 -1.12227 0.00001 -0.00095 0.00030 -0.00066 -1.12293 D42 0.99645 0.00002 -0.00080 0.00026 -0.00054 0.99590 D43 0.91325 -0.00000 -0.00069 -0.00013 -0.00082 0.91243 D44 2.99190 0.00000 -0.00077 0.00005 -0.00072 2.99118 D45 -1.17257 0.00001 -0.00062 0.00001 -0.00061 -1.17318 D46 -1.18608 -0.00003 -0.00070 -0.00054 -0.00124 -1.18732 D47 0.89256 -0.00002 -0.00078 -0.00036 -0.00114 0.89142 D48 3.01128 -0.00001 -0.00063 -0.00040 -0.00103 3.01025 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -1.04812 -0.00002 -0.00001 -0.00033 -0.00033 -1.04845 D51 1.04812 0.00002 0.00001 0.00033 0.00033 1.04845 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001354 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-2.654086D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5663 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5376 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5376 -DE/DX = 0.0 ! ! R4 R(1,21) 1.4395 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5376 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4395 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0978 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0934 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0932 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0978 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0932 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0934 -DE/DX = 0.0 ! ! R14 R(11,12) 0.9697 -DE/DX = 0.0002 ! ! R15 R(13,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0934 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0932 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0978 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0932 -DE/DX = 0.0 ! ! R20 R(17,20) 1.0934 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9697 -DE/DX = 0.0002 ! ! A1 A(2,1,13) 111.7512 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.7512 -DE/DX = 0.0 ! ! A3 A(2,1,21) 104.5409 -DE/DX = 0.0 ! ! A4 A(13,1,17) 109.368 -DE/DX = 0.0 ! ! A5 A(13,1,21) 109.6596 -DE/DX = 0.0 ! ! A6 A(17,1,21) 109.6596 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7512 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.7512 -DE/DX = 0.0 ! ! A9 A(1,2,11) 104.5409 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.368 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.6596 -DE/DX = 0.0 ! ! A12 A(7,2,11) 109.6596 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8065 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.0339 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2139 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.1148 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6929 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.8676 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.8065 -DE/DX = 0.0 ! ! A20 A(2,7,9) 111.2139 -DE/DX = 0.0 ! ! A21 A(2,7,10) 111.0339 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.6929 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.1148 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.8676 -DE/DX = 0.0 ! ! A25 A(2,11,12) 107.0525 -DE/DX = 0.0 ! ! A26 A(1,13,14) 109.8065 -DE/DX = 0.0 ! ! A27 A(1,13,15) 111.0339 -DE/DX = 0.0 ! ! A28 A(1,13,16) 111.2139 -DE/DX = 0.0 ! ! A29 A(14,13,15) 108.1148 -DE/DX = 0.0 ! ! A30 A(14,13,16) 107.6929 -DE/DX = 0.0 ! ! A31 A(15,13,16) 108.8676 -DE/DX = 0.0 ! ! A32 A(1,17,18) 109.8065 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.2139 -DE/DX = 0.0 ! ! A34 A(1,17,20) 111.0339 -DE/DX = 0.0 ! ! A35 A(18,17,19) 107.6929 -DE/DX = 0.0 ! ! A36 A(18,17,20) 108.1148 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.8676 -DE/DX = 0.0 ! ! A38 A(1,21,22) 107.0525 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -57.0699 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 61.465 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 57.0699 -DE/DX = 0.0 ! ! D6 D(17,1,2,11) -61.465 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 61.465 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) -61.465 -DE/DX = 0.0 ! ! D9 D(21,1,2,11) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,13,14) -176.601 -DE/DX = 0.0 ! ! D11 D(2,1,13,15) -57.0922 -DE/DX = 0.0 ! ! D12 D(2,1,13,16) 64.3014 -DE/DX = 0.0 ! ! D13 D(17,1,13,14) -52.3255 -DE/DX = 0.0 ! ! D14 D(17,1,13,15) 67.1833 -DE/DX = 0.0 ! ! D15 D(17,1,13,16) -171.4231 -DE/DX = 0.0 ! ! D16 D(21,1,13,14) 67.9575 -DE/DX = 0.0 ! ! D17 D(21,1,13,15) -172.5337 -DE/DX = 0.0 ! ! D18 D(21,1,13,16) -51.1401 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 176.601 -DE/DX = 0.0 ! ! D20 D(2,1,17,19) -64.3014 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) 57.0922 -DE/DX = 0.0 ! ! D22 D(13,1,17,18) 52.3255 -DE/DX = 0.0 ! ! D23 D(13,1,17,19) 171.4231 -DE/DX = 0.0 ! ! D24 D(13,1,17,20) -67.1833 -DE/DX = 0.0 ! ! D25 D(21,1,17,18) -67.9575 -DE/DX = 0.0 ! ! D26 D(21,1,17,19) 51.1401 -DE/DX = 0.0 ! ! D27 D(21,1,17,20) 172.5337 -DE/DX = 0.0 ! ! D28 D(2,1,21,22) 180.0 -DE/DX = 0.0 ! ! D29 D(13,1,21,22) -60.0527 -DE/DX = 0.0 ! ! D30 D(17,1,21,22) 60.0527 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) -176.601 -DE/DX = 0.0 ! ! D32 D(1,2,3,5) -57.0922 -DE/DX = 0.0 ! ! D33 D(1,2,3,6) 64.3014 -DE/DX = 0.0 ! ! D34 D(7,2,3,4) -52.3255 -DE/DX = 0.0 ! ! D35 D(7,2,3,5) 67.1833 -DE/DX = 0.0 ! ! D36 D(7,2,3,6) -171.4231 -DE/DX = 0.0 ! ! D37 D(11,2,3,4) 67.9575 -DE/DX = 0.0 ! ! D38 D(11,2,3,5) -172.5337 -DE/DX = 0.0 ! ! D39 D(11,2,3,6) -51.1401 -DE/DX = 0.0 ! ! D40 D(1,2,7,8) 176.601 -DE/DX = 0.0 ! ! D41 D(1,2,7,9) -64.3014 -DE/DX = 0.0 ! ! D42 D(1,2,7,10) 57.0922 -DE/DX = 0.0 ! ! D43 D(3,2,7,8) 52.3255 -DE/DX = 0.0 ! ! D44 D(3,2,7,9) 171.4231 -DE/DX = 0.0 ! ! D45 D(3,2,7,10) -67.1833 -DE/DX = 0.0 ! ! D46 D(11,2,7,8) -67.9575 -DE/DX = 0.0 ! ! D47 D(11,2,7,9) 51.1401 -DE/DX = 0.0 ! ! D48 D(11,2,7,10) 172.5337 -DE/DX = 0.0 ! ! D49 D(1,2,11,12) 180.0 -DE/DX = 0.0 ! ! D50 D(3,2,11,12) -60.0527 -DE/DX = 0.0 ! ! D51 D(7,2,11,12) 60.0527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014313 0.024791 -0.012612 2 6 0 0.014313 -0.024791 1.552612 3 6 0 1.452203 -0.005921 2.097110 4 1 0 1.437210 -0.102729 3.190513 5 1 0 2.036778 -0.835546 1.690359 6 1 0 1.955073 0.933674 1.853639 7 6 0 -0.720974 -1.260605 2.097110 8 1 0 -0.629639 -1.296025 3.190513 9 1 0 -1.786122 -1.226306 1.853639 10 1 0 -0.294785 -2.181674 1.690359 11 8 0 -0.675323 1.169693 1.964728 12 1 0 -0.678849 1.175802 2.934450 13 6 0 0.720974 1.260605 -0.557110 14 1 0 0.629639 1.296025 -1.650513 15 1 0 0.294785 2.181674 -0.150359 16 1 0 1.786122 1.226306 -0.313639 17 6 0 -1.452203 0.005921 -0.557110 18 1 0 -1.437210 0.102729 -1.650513 19 1 0 -1.955073 -0.933674 -0.313639 20 1 0 -2.036778 0.835546 -0.150359 21 8 0 0.675323 -1.169693 -0.424728 22 1 0 0.678849 -1.175802 -1.394450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566270 0.000000 3 C 2.569541 1.537648 0.000000 4 H 3.518975 2.171044 1.097782 0.000000 5 H 2.801296 2.183268 1.093368 1.773968 0.000000 6 H 2.861371 2.185366 1.093158 1.769052 1.778616 7 C 2.569541 1.537648 2.509369 2.682157 2.819808 8 H 3.518975 2.171044 2.682157 2.386592 3.093911 9 H 2.861371 2.185366 3.469203 3.665996 3.846286 10 H 2.801296 2.183268 2.819808 3.093911 2.692257 11 O 2.378573 1.439524 2.434329 2.753979 3.384044 12 H 3.232894 1.957390 2.576623 2.485542 3.601099 13 C 1.537648 2.569541 3.030457 4.051710 3.343098 14 H 2.171044 3.518975 4.051710 5.103353 4.205360 15 H 2.183268 2.801296 3.343098 4.205360 3.940354 16 H 2.185366 2.861371 2.727929 3.763928 2.886185 17 C 1.537648 2.569541 3.934540 4.733412 4.234639 18 H 2.171044 3.518975 4.733412 5.633829 4.910231 19 H 2.185366 2.861371 4.275742 4.947437 4.467719 20 H 2.183268 2.801296 4.234639 4.910231 4.772278 21 O 1.439524 2.378573 2.884021 3.845627 2.537480 22 H 1.957390 3.232894 3.762671 4.769536 3.387593 6 7 8 9 10 6 H 0.000000 7 C 3.469203 0.000000 8 H 3.665996 1.097782 0.000000 9 H 4.319961 1.093158 1.769052 0.000000 10 H 3.846286 1.093368 1.773968 1.778616 0.000000 11 O 2.643299 2.434329 2.753979 2.643299 3.384044 12 H 2.857329 2.576623 2.485542 2.857329 3.601099 13 C 2.727929 3.934540 4.733412 4.275742 4.234639 14 H 3.763928 4.733412 5.633829 4.947437 4.910231 15 H 2.886185 4.234639 4.910231 4.467719 4.772278 16 H 2.193461 4.275742 4.947437 4.844928 4.467719 17 C 4.275742 3.030457 4.051710 2.727929 3.343098 18 H 4.947437 4.051710 5.103353 3.763928 4.205360 19 H 4.844928 2.727929 3.763928 2.193461 2.886185 20 H 4.467719 3.343098 4.205360 2.886185 3.940354 21 O 3.354530 2.884021 3.845627 3.354530 2.537480 22 H 4.077832 3.762671 4.769536 4.077832 3.387593 11 12 13 14 15 11 O 0.000000 12 H 0.969747 0.000000 13 C 2.884021 3.762671 0.000000 14 H 3.845627 4.769536 1.097782 0.000000 15 H 2.537480 3.387593 1.093368 1.773968 0.000000 16 H 3.354530 4.077832 1.093158 1.769052 1.778616 17 C 2.884021 3.762671 2.509369 2.682157 2.819808 18 H 3.845627 4.769536 2.682157 2.386592 3.093911 19 H 3.354530 4.077832 3.469203 3.665996 3.846286 20 H 2.537480 3.387593 2.819808 3.093911 2.692257 21 O 3.606449 4.314998 2.434329 2.753979 3.384044 22 H 4.314998 5.110064 2.576623 2.485542 3.601099 16 17 18 19 20 16 H 0.000000 17 C 3.469203 0.000000 18 H 3.665996 1.097782 0.000000 19 H 4.319961 1.093158 1.769052 0.000000 20 H 3.846286 1.093368 1.773968 1.778616 0.000000 21 O 2.643299 2.434329 2.753979 2.643299 3.384044 22 H 2.857329 2.576623 2.485542 2.857329 3.601099 21 22 21 O 0.000000 22 H 0.969747 0.000000 Stoichiometry C6H14O2 Framework group C2H[SGH(C2H2O2),X(C4H12)] Deg. of freedom 17 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214477 0.753193 0.000000 2 6 0 0.214477 -0.753193 0.000000 3 6 0 1.026679 -1.114382 1.254684 4 1 0 1.361628 -2.158013 1.193296 5 1 0 1.911244 -0.478273 1.346128 6 1 0 0.422556 -1.012059 2.159980 7 6 0 1.026679 -1.114382 -1.254684 8 1 0 1.361628 -2.158013 -1.193296 9 1 0 0.422556 -1.012059 -2.159980 10 1 0 1.911244 -0.478273 -1.346128 11 8 0 -1.026679 -1.482413 -0.000000 12 1 0 -0.802220 -2.425826 -0.000000 13 6 0 -1.026679 1.114382 1.254684 14 1 0 -1.361628 2.158013 1.193296 15 1 0 -1.911244 0.478273 1.346128 16 1 0 -0.422556 1.012059 2.159980 17 6 0 -1.026679 1.114382 -1.254684 18 1 0 -1.361628 2.158013 -1.193296 19 1 0 -0.422556 1.012059 -2.159980 20 1 0 -1.911244 0.478273 -1.346128 21 8 0 1.026679 1.482413 -0.000000 22 1 0 0.802220 2.425826 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4077982 1.7496527 1.7202286 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BG) Virtual (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (AU) (BG) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13764 -19.13764 -10.23664 -10.23646 -10.16597 Alpha occ. eigenvalues -- -10.16596 -10.16596 -10.16595 -1.01827 -1.00556 Alpha occ. eigenvalues -- -0.78404 -0.74023 -0.69345 -0.66748 -0.62009 Alpha occ. eigenvalues -- -0.55211 -0.48258 -0.47457 -0.44174 -0.43801 Alpha occ. eigenvalues -- -0.42012 -0.40880 -0.40610 -0.38555 -0.37782 Alpha occ. eigenvalues -- -0.36520 -0.36354 -0.34197 -0.33591 -0.32945 Alpha occ. eigenvalues -- -0.29674 -0.26535 -0.25582 Alpha virt. eigenvalues -- 0.06714 0.08306 0.11887 0.12283 0.14474 Alpha virt. eigenvalues -- 0.15068 0.16052 0.17321 0.17606 0.17630 Alpha virt. eigenvalues -- 0.18758 0.20612 0.21162 0.23314 0.23814 Alpha virt. eigenvalues -- 0.24005 0.24672 0.25628 0.27628 0.29355 Alpha virt. eigenvalues -- 0.29427 0.50094 0.51268 0.53538 0.56405 Alpha virt. eigenvalues -- 0.57286 0.59485 0.60999 0.61838 0.62364 Alpha virt. eigenvalues -- 0.66900 0.67211 0.70019 0.74696 0.74973 Alpha virt. eigenvalues -- 0.75937 0.81670 0.82389 0.83591 0.85804 Alpha virt. eigenvalues -- 0.87977 0.89078 0.91153 0.91281 0.92011 Alpha virt. eigenvalues -- 0.92329 0.93039 0.93097 0.95564 0.97448 Alpha virt. eigenvalues -- 0.98320 0.99642 1.01171 1.04927 1.05096 Alpha virt. eigenvalues -- 1.08055 1.08372 1.09414 1.12583 1.28076 Alpha virt. eigenvalues -- 1.34386 1.34578 1.36148 1.43816 1.50183 Alpha virt. eigenvalues -- 1.55681 1.57816 1.58085 1.59490 1.71931 Alpha virt. eigenvalues -- 1.72694 1.76129 1.80117 1.82884 1.84004 Alpha virt. eigenvalues -- 1.87235 1.89643 1.94013 1.94649 1.95253 Alpha virt. eigenvalues -- 1.95721 1.99352 2.05190 2.14638 2.15374 Alpha virt. eigenvalues -- 2.16875 2.18497 2.22240 2.22524 2.24088 Alpha virt. eigenvalues -- 2.26567 2.29496 2.31535 2.32140 2.32822 Alpha virt. eigenvalues -- 2.41603 2.45353 2.50651 2.50872 2.52528 Alpha virt. eigenvalues -- 2.61293 2.68608 2.76206 2.79404 2.81643 Alpha virt. eigenvalues -- 2.93479 3.06305 3.74239 4.01873 4.16822 Alpha virt. eigenvalues -- 4.29926 4.31176 4.33727 4.60344 4.72949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.687786 0.367042 -0.051258 0.005225 -0.004153 -0.007972 2 C 0.367042 4.687786 0.369831 -0.027722 -0.024120 -0.025124 3 C -0.051258 0.369831 5.226108 0.356547 0.351101 0.362890 4 H 0.005225 -0.027722 0.356547 0.601793 -0.027511 -0.031941 5 H -0.004153 -0.024120 0.351101 -0.027511 0.544475 -0.024697 6 H -0.007972 -0.025124 0.362890 -0.031941 -0.024697 0.562533 7 C -0.051258 0.369831 -0.078837 -0.008615 0.001186 0.006064 8 H 0.005225 -0.027722 -0.008615 0.005635 0.000017 -0.000022 9 H -0.007972 -0.025124 0.006064 -0.000022 -0.000102 -0.000204 10 H -0.004153 -0.024120 0.001186 0.000017 0.000102 -0.000102 11 O -0.053832 0.227024 -0.049721 -0.001582 0.003587 0.001385 12 H 0.008197 -0.021526 -0.004908 0.004430 -0.000160 -0.000383 13 C 0.369831 -0.051258 -0.014603 0.000095 0.000304 0.002677 14 H -0.027722 0.005225 0.000095 -0.000001 -0.000032 -0.000025 15 H -0.024120 -0.004153 0.000304 -0.000032 0.000037 0.000801 16 H -0.025124 -0.007972 0.002677 -0.000025 0.000801 0.002208 17 C 0.369831 -0.051258 0.006145 -0.000118 0.000169 -0.000058 18 H -0.027722 0.005225 -0.000118 0.000002 -0.000009 -0.000002 19 H -0.025124 -0.007972 -0.000058 -0.000002 -0.000002 0.000000 20 H -0.024120 -0.004153 0.000169 -0.000009 -0.000029 -0.000002 21 O 0.227024 -0.053832 -0.002815 0.000113 0.009296 0.000050 22 H -0.021526 0.008197 -0.000010 0.000009 -0.000302 -0.000054 7 8 9 10 11 12 1 C -0.051258 0.005225 -0.007972 -0.004153 -0.053832 0.008197 2 C 0.369831 -0.027722 -0.025124 -0.024120 0.227024 -0.021526 3 C -0.078837 -0.008615 0.006064 0.001186 -0.049721 -0.004908 4 H -0.008615 0.005635 -0.000022 0.000017 -0.001582 0.004430 5 H 0.001186 0.000017 -0.000102 0.000102 0.003587 -0.000160 6 H 0.006064 -0.000022 -0.000204 -0.000102 0.001385 -0.000383 7 C 5.226108 0.356547 0.362890 0.351101 -0.049721 -0.004908 8 H 0.356547 0.601793 -0.031941 -0.027511 -0.001582 0.004430 9 H 0.362890 -0.031941 0.562533 -0.024697 0.001385 -0.000383 10 H 0.351101 -0.027511 -0.024697 0.544475 0.003587 -0.000160 11 O -0.049721 -0.001582 0.001385 0.003587 8.327535 0.227982 12 H -0.004908 0.004430 -0.000383 -0.000160 0.227982 0.401071 13 C 0.006145 -0.000118 -0.000058 0.000169 -0.002815 -0.000010 14 H -0.000118 0.000002 -0.000002 -0.000009 0.000113 0.000009 15 H 0.000169 -0.000009 -0.000002 -0.000029 0.009296 -0.000302 16 H -0.000058 -0.000002 0.000000 -0.000002 0.000050 -0.000054 17 C -0.014603 0.000095 0.002677 0.000304 -0.002815 -0.000010 18 H 0.000095 -0.000001 -0.000025 -0.000032 0.000113 0.000009 19 H 0.002677 -0.000025 0.002208 0.000801 0.000050 -0.000054 20 H 0.000304 -0.000032 0.000801 0.000037 0.009296 -0.000302 21 O -0.002815 0.000113 0.000050 0.009296 0.000903 -0.000104 22 H -0.000010 0.000009 -0.000054 -0.000302 -0.000104 0.000008 13 14 15 16 17 18 1 C 0.369831 -0.027722 -0.024120 -0.025124 0.369831 -0.027722 2 C -0.051258 0.005225 -0.004153 -0.007972 -0.051258 0.005225 3 C -0.014603 0.000095 0.000304 0.002677 0.006145 -0.000118 4 H 0.000095 -0.000001 -0.000032 -0.000025 -0.000118 0.000002 5 H 0.000304 -0.000032 0.000037 0.000801 0.000169 -0.000009 6 H 0.002677 -0.000025 0.000801 0.002208 -0.000058 -0.000002 7 C 0.006145 -0.000118 0.000169 -0.000058 -0.014603 0.000095 8 H -0.000118 0.000002 -0.000009 -0.000002 0.000095 -0.000001 9 H -0.000058 -0.000002 -0.000002 0.000000 0.002677 -0.000025 10 H 0.000169 -0.000009 -0.000029 -0.000002 0.000304 -0.000032 11 O -0.002815 0.000113 0.009296 0.000050 -0.002815 0.000113 12 H -0.000010 0.000009 -0.000302 -0.000054 -0.000010 0.000009 13 C 5.226108 0.356547 0.351101 0.362890 -0.078837 -0.008615 14 H 0.356547 0.601793 -0.027511 -0.031941 -0.008615 0.005635 15 H 0.351101 -0.027511 0.544475 -0.024697 0.001186 0.000017 16 H 0.362890 -0.031941 -0.024697 0.562533 0.006064 -0.000022 17 C -0.078837 -0.008615 0.001186 0.006064 5.226108 0.356547 18 H -0.008615 0.005635 0.000017 -0.000022 0.356547 0.601793 19 H 0.006064 -0.000022 -0.000102 -0.000204 0.362890 -0.031941 20 H 0.001186 0.000017 0.000102 -0.000102 0.351101 -0.027511 21 O -0.049721 -0.001582 0.003587 0.001385 -0.049721 -0.001582 22 H -0.004908 0.004430 -0.000160 -0.000383 -0.004908 0.004430 19 20 21 22 1 C -0.025124 -0.024120 0.227024 -0.021526 2 C -0.007972 -0.004153 -0.053832 0.008197 3 C -0.000058 0.000169 -0.002815 -0.000010 4 H -0.000002 -0.000009 0.000113 0.000009 5 H -0.000002 -0.000029 0.009296 -0.000302 6 H 0.000000 -0.000002 0.000050 -0.000054 7 C 0.002677 0.000304 -0.002815 -0.000010 8 H -0.000025 -0.000032 0.000113 0.000009 9 H 0.002208 0.000801 0.000050 -0.000054 10 H 0.000801 0.000037 0.009296 -0.000302 11 O 0.000050 0.009296 0.000903 -0.000104 12 H -0.000054 -0.000302 -0.000104 0.000008 13 C 0.006064 0.001186 -0.049721 -0.004908 14 H -0.000022 0.000017 -0.001582 0.004430 15 H -0.000102 0.000102 0.003587 -0.000160 16 H -0.000204 -0.000102 0.001385 -0.000383 17 C 0.362890 0.351101 -0.049721 -0.004908 18 H -0.031941 -0.027511 -0.001582 0.004430 19 H 0.562533 -0.024697 0.001385 -0.000383 20 H -0.024697 0.544475 0.003587 -0.000160 21 O 0.001385 0.003587 8.327535 0.227982 22 H -0.000383 -0.000160 0.227982 0.401071 Mulliken charges: 1 1 C 0.315896 2 C 0.315896 3 C -0.472175 4 H 0.123712 5 H 0.170041 6 H 0.151977 7 C -0.472175 8 H 0.123712 9 H 0.151977 10 H 0.170041 11 O -0.650134 12 H 0.387127 13 C -0.472175 14 H 0.123712 15 H 0.170041 16 H 0.151977 17 C -0.472175 18 H 0.123712 19 H 0.151977 20 H 0.170041 21 O -0.650134 22 H 0.387127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.315896 2 C 0.315896 3 C -0.026445 7 C -0.026445 11 O -0.263006 13 C -0.026445 17 C -0.026445 21 O -0.263006 Electronic spatial extent (au): = 979.6952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8495 YY= -42.5250 ZZ= -51.6646 XY= -1.6363 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1698 YY= 7.1547 ZZ= -1.9849 XY= -1.6363 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.3468 YYYY= -421.7124 ZZZZ= -388.4052 XXXY= 57.8798 XXXZ= -0.0000 YYYX= 78.9163 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -149.6896 XXZZ= -128.3547 YYZZ= -159.3236 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 22.9101 N-N= 4.427773889602D+02 E-N=-1.788745497911D+03 KE= 3.839225528238D+02 Symmetry AG KE= 1.475677223580D+02 Symmetry BG KE= 4.628276549154D+01 Symmetry AU KE= 4.555224920365D+01 Symmetry BU KE= 1.445198157707D+02 B after Tr= -0.002627 0.004551 0.000009 Rot= 0.999998 -0.001564 -0.000903 0.000000 Ang= -0.21 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 O,2,B10,1,A9,3,D8,0 H,11,B11,2,A10,1,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,13,B15,1,A14,2,D13,0 C,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,17,B19,1,A18,2,D17,0 O,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 Variables: B1=1.56627015 B2=1.53764815 B3=1.09778173 B4=1.09336763 B5=1.09315841 B6=1.53764815 B7=1.09778173 B8=1.09315841 B9=1.09336763 B10=1.43952434 B11=0.96974741 B12=1.53764815 B13=1.09778173 B14=1.09336763 B15=1.09315841 B16=1.53764815 B17=1.09778173 B18=1.09315841 B19=1.09336763 B20=1.43952434 B21=0.96974741 A1=111.75121896 A2=109.80654324 A3=111.03392904 A4=111.21392344 A5=111.75121896 A6=109.80654324 A7=111.21392344 A8=111.03392904 A9=104.54093894 A10=107.05250068 A11=111.75121896 A12=109.80654324 A13=111.03392904 A14=111.21392344 A15=111.75121896 A16=109.80654324 A17=111.21392344 A18=111.03392904 A19=104.54093894 A20=107.05250068 D1=-176.60097969 D2=-57.09215798 D3=64.30143544 D4=-122.93006901 D5=176.60097969 D6=-64.30143544 D7=57.09215798 D8=118.5349655 D9=180. D10=-57.06993099 D11=-176.60097969 D12=-57.09215798 D13=64.30143544 D14=180. D15=176.60097969 D16=-64.30143544 D17=57.09215798 D18=61.4650345 D19=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C6H14O2\BESSELMAN\01-Aug-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H14O2 pinacol st arting material\\0,1\C,-0.0143131013,0.0247910187,-0.0126117067\C,0.01 43131013,-0.0247910187,1.5526117067\C,1.4522028183,-0.0059205079,2.097 1104675\H,1.4372103181,-0.1027290833,3.1905125233\H,2.0367776933,-0.83 55456232,1.6903585015\H,1.9550733082,0.9336742029,1.8536389938\C,-0.72 09740989,-1.2606047861,2.0971104675\H,-0.6296391632,-1.2960251877,3.19 05125233\H,-1.7861222327,-1.2263060497,1.8536389938\H,-0.2947851109,-2 .1816740358,1.6903585015\O,-0.6753227685,1.1696933466,1.9647279344\H,- 0.6788494841,1.1758017971,2.9344496955\C,0.7209740989,1.2606047861,-0. 5571104675\H,0.6296391632,1.2960251877,-1.6505125233\H,0.2947851109,2. 1816740358,-0.1503585015\H,1.7861222327,1.2263060497,-0.3136389938\C,- 1.4522028183,0.0059205079,-0.5571104675\H,-1.4372103181,0.1027290833,- 1.6505125233\H,-1.9550733082,-0.9336742029,-0.3136389938\H,-2.03677769 33,0.8355456232,-0.1503585015\O,0.6753227685,-1.1696933466,-0.42472793 44\H,0.6788494841,-1.1758017971,-1.3944496955\\Version=ES64L-G16RevC.0 1\State=1-AG\HF=-387.5061508\RMSD=9.722e-09\RMSF=6.737e-05\Dipole=0.,0 .,0.\Quadrupole=-2.0782783,-3.2833646,5.3616429,1.0436353,-0.5222326,0 .9045335\PG=C02H [SGH(C2H2O2),X(C4H12)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 6 minutes 33.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 1 08:49:50 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513427/Gau-20684.chk" --------------------------------- C6H14O2 pinacol starting material --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0143131013,0.0247910187,-0.0126117067 C,0,0.0143131013,-0.0247910187,1.5526117067 C,0,1.4522028183,-0.0059205079,2.0971104675 H,0,1.4372103181,-0.1027290833,3.1905125233 H,0,2.0367776933,-0.8355456232,1.6903585015 H,0,1.9550733082,0.9336742029,1.8536389938 C,0,-0.7209740989,-1.2606047861,2.0971104675 H,0,-0.6296391632,-1.2960251877,3.1905125233 H,0,-1.7861222327,-1.2263060497,1.8536389938 H,0,-0.2947851109,-2.1816740358,1.6903585015 O,0,-0.6753227685,1.1696933466,1.9647279344 H,0,-0.6788494841,1.1758017971,2.9344496955 C,0,0.7209740989,1.2606047861,-0.5571104675 H,0,0.6296391632,1.2960251877,-1.6505125233 H,0,0.2947851109,2.1816740358,-0.1503585015 H,0,1.7861222327,1.2263060497,-0.3136389938 C,0,-1.4522028183,0.0059205079,-0.5571104675 H,0,-1.4372103181,0.1027290833,-1.6505125233 H,0,-1.9550733082,-0.9336742029,-0.3136389938 H,0,-2.0367776933,0.8355456232,-0.1503585015 O,0,0.6753227685,-1.1696933466,-0.4247279344 H,0,0.6788494841,-1.1758017971,-1.3944496955 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5663 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5376 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5376 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.4395 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5376 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5376 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4395 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0978 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0934 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0932 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0978 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0932 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0934 calculate D2E/DX2 analytically ! ! R14 R(11,12) 0.9697 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0932 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0978 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0932 calculate D2E/DX2 analytically ! ! R20 R(17,20) 1.0934 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9697 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.7512 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.7512 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 104.5409 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 109.368 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 109.6596 calculate D2E/DX2 analytically ! ! A6 A(17,1,21) 109.6596 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7512 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.7512 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 104.5409 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.368 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.6596 calculate D2E/DX2 analytically ! ! A12 A(7,2,11) 109.6596 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8065 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.0339 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.2139 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.1148 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.6929 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.8676 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.8065 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 111.2139 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 111.0339 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.6929 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 108.1148 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.8676 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 107.0525 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 109.8065 calculate D2E/DX2 analytically ! ! A27 A(1,13,15) 111.0339 calculate D2E/DX2 analytically ! ! A28 A(1,13,16) 111.2139 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 108.1148 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 107.6929 calculate D2E/DX2 analytically ! ! A31 A(15,13,16) 108.8676 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 109.8065 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 111.2139 calculate D2E/DX2 analytically ! ! A34 A(1,17,20) 111.0339 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 107.6929 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 108.1148 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.8676 calculate D2E/DX2 analytically ! ! A38 A(1,21,22) 107.0525 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -57.0699 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) 61.465 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,7) 57.0699 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,11) -61.465 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 61.465 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,7) -61.465 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,11) -180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,14) -176.601 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,15) -57.0922 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,16) 64.3014 calculate D2E/DX2 analytically ! ! D13 D(17,1,13,14) -52.3255 calculate D2E/DX2 analytically ! ! D14 D(17,1,13,15) 67.1833 calculate D2E/DX2 analytically ! ! D15 D(17,1,13,16) -171.4231 calculate D2E/DX2 analytically ! ! D16 D(21,1,13,14) 67.9575 calculate D2E/DX2 analytically ! ! D17 D(21,1,13,15) -172.5337 calculate D2E/DX2 analytically ! ! D18 D(21,1,13,16) -51.1401 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,18) 176.601 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,19) -64.3014 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,20) 57.0922 calculate D2E/DX2 analytically ! ! D22 D(13,1,17,18) 52.3255 calculate D2E/DX2 analytically ! ! D23 D(13,1,17,19) 171.4231 calculate D2E/DX2 analytically ! ! D24 D(13,1,17,20) -67.1833 calculate D2E/DX2 analytically ! ! D25 D(21,1,17,18) -67.9575 calculate D2E/DX2 analytically ! ! D26 D(21,1,17,19) 51.1401 calculate D2E/DX2 analytically ! ! D27 D(21,1,17,20) 172.5337 calculate D2E/DX2 analytically ! ! D28 D(2,1,21,22) 180.0 calculate D2E/DX2 analytically ! ! D29 D(13,1,21,22) -60.0527 calculate D2E/DX2 analytically ! ! D30 D(17,1,21,22) 60.0527 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,4) -176.601 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,5) -57.0922 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,6) 64.3014 calculate D2E/DX2 analytically ! ! D34 D(7,2,3,4) -52.3255 calculate D2E/DX2 analytically ! ! D35 D(7,2,3,5) 67.1833 calculate D2E/DX2 analytically ! ! D36 D(7,2,3,6) -171.4231 calculate D2E/DX2 analytically ! ! D37 D(11,2,3,4) 67.9575 calculate D2E/DX2 analytically ! ! D38 D(11,2,3,5) -172.5337 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,6) -51.1401 calculate D2E/DX2 analytically ! ! D40 D(1,2,7,8) 176.601 calculate D2E/DX2 analytically ! ! D41 D(1,2,7,9) -64.3014 calculate D2E/DX2 analytically ! ! D42 D(1,2,7,10) 57.0922 calculate D2E/DX2 analytically ! ! D43 D(3,2,7,8) 52.3255 calculate D2E/DX2 analytically ! ! D44 D(3,2,7,9) 171.4231 calculate D2E/DX2 analytically ! ! D45 D(3,2,7,10) -67.1833 calculate D2E/DX2 analytically ! ! D46 D(11,2,7,8) -67.9575 calculate D2E/DX2 analytically ! ! D47 D(11,2,7,9) 51.1401 calculate D2E/DX2 analytically ! ! D48 D(11,2,7,10) 172.5337 calculate D2E/DX2 analytically ! ! D49 D(1,2,11,12) -180.0 calculate D2E/DX2 analytically ! ! D50 D(3,2,11,12) -60.0527 calculate D2E/DX2 analytically ! ! D51 D(7,2,11,12) 60.0527 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 -0.014313 0.024791 -0.012612 2 6 0 0.014313 -0.024791 1.552612 3 6 0 1.452203 -0.005921 2.097110 4 1 0 1.437210 -0.102729 3.190513 5 1 0 2.036778 -0.835546 1.690359 6 1 0 1.955073 0.933674 1.853639 7 6 0 -0.720974 -1.260605 2.097110 8 1 0 -0.629639 -1.296025 3.190513 9 1 0 -1.786122 -1.226306 1.853639 10 1 0 -0.294785 -2.181674 1.690359 11 8 0 -0.675323 1.169693 1.964728 12 1 0 -0.678849 1.175802 2.934450 13 6 0 0.720974 1.260605 -0.557110 14 1 0 0.629639 1.296025 -1.650513 15 1 0 0.294785 2.181674 -0.150359 16 1 0 1.786122 1.226306 -0.313639 17 6 0 -1.452203 0.005921 -0.557110 18 1 0 -1.437210 0.102729 -1.650513 19 1 0 -1.955073 -0.933674 -0.313639 20 1 0 -2.036778 0.835546 -0.150359 21 8 0 0.675323 -1.169693 -0.424728 22 1 0 0.678849 -1.175802 -1.394450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566270 0.000000 3 C 2.569541 1.537648 0.000000 4 H 3.518975 2.171044 1.097782 0.000000 5 H 2.801296 2.183268 1.093368 1.773968 0.000000 6 H 2.861371 2.185366 1.093158 1.769052 1.778616 7 C 2.569541 1.537648 2.509369 2.682157 2.819808 8 H 3.518975 2.171044 2.682157 2.386592 3.093911 9 H 2.861371 2.185366 3.469203 3.665996 3.846286 10 H 2.801296 2.183268 2.819808 3.093911 2.692257 11 O 2.378573 1.439524 2.434329 2.753979 3.384044 12 H 3.232894 1.957390 2.576623 2.485542 3.601099 13 C 1.537648 2.569541 3.030457 4.051710 3.343098 14 H 2.171044 3.518975 4.051710 5.103353 4.205360 15 H 2.183268 2.801296 3.343098 4.205360 3.940354 16 H 2.185366 2.861371 2.727929 3.763928 2.886185 17 C 1.537648 2.569541 3.934540 4.733412 4.234639 18 H 2.171044 3.518975 4.733412 5.633829 4.910231 19 H 2.185366 2.861371 4.275742 4.947437 4.467719 20 H 2.183268 2.801296 4.234639 4.910231 4.772278 21 O 1.439524 2.378573 2.884021 3.845627 2.537480 22 H 1.957390 3.232894 3.762671 4.769536 3.387593 6 7 8 9 10 6 H 0.000000 7 C 3.469203 0.000000 8 H 3.665996 1.097782 0.000000 9 H 4.319961 1.093158 1.769052 0.000000 10 H 3.846286 1.093368 1.773968 1.778616 0.000000 11 O 2.643299 2.434329 2.753979 2.643299 3.384044 12 H 2.857329 2.576623 2.485542 2.857329 3.601099 13 C 2.727929 3.934540 4.733412 4.275742 4.234639 14 H 3.763928 4.733412 5.633829 4.947437 4.910231 15 H 2.886185 4.234639 4.910231 4.467719 4.772278 16 H 2.193461 4.275742 4.947437 4.844928 4.467719 17 C 4.275742 3.030457 4.051710 2.727929 3.343098 18 H 4.947437 4.051710 5.103353 3.763928 4.205360 19 H 4.844928 2.727929 3.763928 2.193461 2.886185 20 H 4.467719 3.343098 4.205360 2.886185 3.940354 21 O 3.354530 2.884021 3.845627 3.354530 2.537480 22 H 4.077832 3.762671 4.769536 4.077832 3.387593 11 12 13 14 15 11 O 0.000000 12 H 0.969747 0.000000 13 C 2.884021 3.762671 0.000000 14 H 3.845627 4.769536 1.097782 0.000000 15 H 2.537480 3.387593 1.093368 1.773968 0.000000 16 H 3.354530 4.077832 1.093158 1.769052 1.778616 17 C 2.884021 3.762671 2.509369 2.682157 2.819808 18 H 3.845627 4.769536 2.682157 2.386592 3.093911 19 H 3.354530 4.077832 3.469203 3.665996 3.846286 20 H 2.537480 3.387593 2.819808 3.093911 2.692257 21 O 3.606449 4.314998 2.434329 2.753979 3.384044 22 H 4.314998 5.110064 2.576623 2.485542 3.601099 16 17 18 19 20 16 H 0.000000 17 C 3.469203 0.000000 18 H 3.665996 1.097782 0.000000 19 H 4.319961 1.093158 1.769052 0.000000 20 H 3.846286 1.093368 1.773968 1.778616 0.000000 21 O 2.643299 2.434329 2.753979 2.643299 3.384044 22 H 2.857329 2.576623 2.485542 2.857329 3.601099 21 22 21 O 0.000000 22 H 0.969747 0.000000 Stoichiometry C6H14O2 Framework group C2H[SGH(C2H2O2),X(C4H12)] Deg. of freedom 17 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214477 0.753193 0.000000 2 6 0 0.214477 -0.753193 0.000000 3 6 0 1.026679 -1.114382 1.254684 4 1 0 1.361628 -2.158013 1.193296 5 1 0 1.911244 -0.478273 1.346128 6 1 0 0.422556 -1.012059 2.159980 7 6 0 1.026679 -1.114382 -1.254684 8 1 0 1.361628 -2.158013 -1.193296 9 1 0 0.422556 -1.012059 -2.159980 10 1 0 1.911244 -0.478273 -1.346128 11 8 0 -1.026679 -1.482413 0.000000 12 1 0 -0.802220 -2.425826 0.000000 13 6 0 -1.026679 1.114382 1.254684 14 1 0 -1.361628 2.158013 1.193296 15 1 0 -1.911244 0.478273 1.346128 16 1 0 -0.422556 1.012059 2.159980 17 6 0 -1.026679 1.114382 -1.254684 18 1 0 -1.361628 2.158013 -1.193296 19 1 0 -0.422556 1.012059 -2.159980 20 1 0 -1.911244 0.478273 -1.346128 21 8 0 1.026679 1.482413 0.000000 22 1 0 0.802220 2.425826 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4077982 1.7496527 1.7202286 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 45 symmetry adapted cartesian basis functions of BU symmetry. There are 45 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 45 symmetry adapted basis functions of BU symmetry. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 442.7773889602 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 148 RedAO= T EigKep= 2.58D-03 NBF= 45 29 29 45 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 45 29 29 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513427/Gau-20684.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 (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BG) Virtual (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (AU) (BG) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=76065397. 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) = -387.506150770 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 148 NOA= 33 NOB= 33 NVA= 115 NVB= 115 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=76074474. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 4.50D+01 2.32D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 5.58D+00 3.99D-01. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 9.97D-02 4.59D-02. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 1.18D-03 5.56D-03. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 7.24D-06 3.87D-04. 24 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 2.23D-08 2.13D-05. 9 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 3.99D-11 8.45D-07. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 7.09D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 156 with 24 vectors. Isotropic polarizability for W= 0.000000 70.54 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 (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BG) Virtual (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BG) (BU) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (AU) (BG) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13764 -19.13764 -10.23664 -10.23646 -10.16596 Alpha occ. eigenvalues -- -10.16596 -10.16596 -10.16595 -1.01827 -1.00556 Alpha occ. eigenvalues -- -0.78404 -0.74023 -0.69345 -0.66748 -0.62009 Alpha occ. eigenvalues -- -0.55211 -0.48258 -0.47457 -0.44174 -0.43801 Alpha occ. eigenvalues -- -0.42012 -0.40880 -0.40610 -0.38555 -0.37782 Alpha occ. eigenvalues -- -0.36520 -0.36354 -0.34197 -0.33591 -0.32945 Alpha occ. eigenvalues -- -0.29674 -0.26535 -0.25582 Alpha virt. eigenvalues -- 0.06714 0.08306 0.11887 0.12283 0.14474 Alpha virt. eigenvalues -- 0.15068 0.16052 0.17321 0.17606 0.17630 Alpha virt. eigenvalues -- 0.18758 0.20612 0.21162 0.23314 0.23814 Alpha virt. eigenvalues -- 0.24005 0.24672 0.25628 0.27628 0.29355 Alpha virt. eigenvalues -- 0.29427 0.50094 0.51268 0.53538 0.56405 Alpha virt. eigenvalues -- 0.57286 0.59485 0.60999 0.61838 0.62364 Alpha virt. eigenvalues -- 0.66900 0.67211 0.70019 0.74696 0.74973 Alpha virt. eigenvalues -- 0.75937 0.81670 0.82389 0.83591 0.85804 Alpha virt. eigenvalues -- 0.87977 0.89078 0.91153 0.91281 0.92011 Alpha virt. eigenvalues -- 0.92329 0.93039 0.93097 0.95564 0.97448 Alpha virt. eigenvalues -- 0.98320 0.99642 1.01171 1.04927 1.05096 Alpha virt. eigenvalues -- 1.08055 1.08372 1.09414 1.12583 1.28076 Alpha virt. eigenvalues -- 1.34386 1.34578 1.36148 1.43816 1.50183 Alpha virt. eigenvalues -- 1.55681 1.57816 1.58085 1.59490 1.71931 Alpha virt. eigenvalues -- 1.72694 1.76129 1.80117 1.82884 1.84004 Alpha virt. eigenvalues -- 1.87235 1.89643 1.94013 1.94648 1.95253 Alpha virt. eigenvalues -- 1.95721 1.99352 2.05190 2.14638 2.15374 Alpha virt. eigenvalues -- 2.16875 2.18497 2.22240 2.22524 2.24088 Alpha virt. eigenvalues -- 2.26567 2.29496 2.31535 2.32140 2.32822 Alpha virt. eigenvalues -- 2.41603 2.45353 2.50651 2.50872 2.52528 Alpha virt. eigenvalues -- 2.61293 2.68608 2.76206 2.79404 2.81642 Alpha virt. eigenvalues -- 2.93479 3.06305 3.74239 4.01873 4.16822 Alpha virt. eigenvalues -- 4.29926 4.31176 4.33727 4.60344 4.72949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.687786 0.367042 -0.051258 0.005225 -0.004153 -0.007972 2 C 0.367042 4.687786 0.369831 -0.027722 -0.024120 -0.025124 3 C -0.051258 0.369831 5.226107 0.356547 0.351101 0.362890 4 H 0.005225 -0.027722 0.356547 0.601794 -0.027511 -0.031941 5 H -0.004153 -0.024120 0.351101 -0.027511 0.544475 -0.024697 6 H -0.007972 -0.025124 0.362890 -0.031941 -0.024697 0.562533 7 C -0.051258 0.369831 -0.078837 -0.008615 0.001186 0.006064 8 H 0.005225 -0.027722 -0.008615 0.005635 0.000017 -0.000022 9 H -0.007972 -0.025124 0.006064 -0.000022 -0.000102 -0.000204 10 H -0.004153 -0.024120 0.001186 0.000017 0.000102 -0.000102 11 O -0.053832 0.227024 -0.049721 -0.001582 0.003587 0.001385 12 H 0.008197 -0.021526 -0.004908 0.004430 -0.000160 -0.000383 13 C 0.369831 -0.051258 -0.014603 0.000095 0.000304 0.002677 14 H -0.027722 0.005225 0.000095 -0.000001 -0.000032 -0.000025 15 H -0.024120 -0.004153 0.000304 -0.000032 0.000037 0.000801 16 H -0.025124 -0.007972 0.002677 -0.000025 0.000801 0.002208 17 C 0.369831 -0.051258 0.006145 -0.000118 0.000169 -0.000058 18 H -0.027722 0.005225 -0.000118 0.000002 -0.000009 -0.000002 19 H -0.025124 -0.007972 -0.000058 -0.000002 -0.000002 0.000000 20 H -0.024120 -0.004153 0.000169 -0.000009 -0.000029 -0.000002 21 O 0.227024 -0.053832 -0.002815 0.000113 0.009296 0.000050 22 H -0.021526 0.008197 -0.000010 0.000009 -0.000302 -0.000054 7 8 9 10 11 12 1 C -0.051258 0.005225 -0.007972 -0.004153 -0.053832 0.008197 2 C 0.369831 -0.027722 -0.025124 -0.024120 0.227024 -0.021526 3 C -0.078837 -0.008615 0.006064 0.001186 -0.049721 -0.004908 4 H -0.008615 0.005635 -0.000022 0.000017 -0.001582 0.004430 5 H 0.001186 0.000017 -0.000102 0.000102 0.003587 -0.000160 6 H 0.006064 -0.000022 -0.000204 -0.000102 0.001385 -0.000383 7 C 5.226107 0.356547 0.362890 0.351101 -0.049721 -0.004908 8 H 0.356547 0.601794 -0.031941 -0.027511 -0.001582 0.004430 9 H 0.362890 -0.031941 0.562533 -0.024697 0.001385 -0.000383 10 H 0.351101 -0.027511 -0.024697 0.544475 0.003587 -0.000160 11 O -0.049721 -0.001582 0.001385 0.003587 8.327535 0.227982 12 H -0.004908 0.004430 -0.000383 -0.000160 0.227982 0.401071 13 C 0.006145 -0.000118 -0.000058 0.000169 -0.002815 -0.000010 14 H -0.000118 0.000002 -0.000002 -0.000009 0.000113 0.000009 15 H 0.000169 -0.000009 -0.000002 -0.000029 0.009296 -0.000302 16 H -0.000058 -0.000002 0.000000 -0.000002 0.000050 -0.000054 17 C -0.014603 0.000095 0.002677 0.000304 -0.002815 -0.000010 18 H 0.000095 -0.000001 -0.000025 -0.000032 0.000113 0.000009 19 H 0.002677 -0.000025 0.002208 0.000801 0.000050 -0.000054 20 H 0.000304 -0.000032 0.000801 0.000037 0.009296 -0.000302 21 O -0.002815 0.000113 0.000050 0.009296 0.000903 -0.000104 22 H -0.000010 0.000009 -0.000054 -0.000302 -0.000104 0.000008 13 14 15 16 17 18 1 C 0.369831 -0.027722 -0.024120 -0.025124 0.369831 -0.027722 2 C -0.051258 0.005225 -0.004153 -0.007972 -0.051258 0.005225 3 C -0.014603 0.000095 0.000304 0.002677 0.006145 -0.000118 4 H 0.000095 -0.000001 -0.000032 -0.000025 -0.000118 0.000002 5 H 0.000304 -0.000032 0.000037 0.000801 0.000169 -0.000009 6 H 0.002677 -0.000025 0.000801 0.002208 -0.000058 -0.000002 7 C 0.006145 -0.000118 0.000169 -0.000058 -0.014603 0.000095 8 H -0.000118 0.000002 -0.000009 -0.000002 0.000095 -0.000001 9 H -0.000058 -0.000002 -0.000002 0.000000 0.002677 -0.000025 10 H 0.000169 -0.000009 -0.000029 -0.000002 0.000304 -0.000032 11 O -0.002815 0.000113 0.009296 0.000050 -0.002815 0.000113 12 H -0.000010 0.000009 -0.000302 -0.000054 -0.000010 0.000009 13 C 5.226107 0.356547 0.351101 0.362890 -0.078837 -0.008615 14 H 0.356547 0.601794 -0.027511 -0.031941 -0.008615 0.005635 15 H 0.351101 -0.027511 0.544475 -0.024697 0.001186 0.000017 16 H 0.362890 -0.031941 -0.024697 0.562533 0.006064 -0.000022 17 C -0.078837 -0.008615 0.001186 0.006064 5.226107 0.356547 18 H -0.008615 0.005635 0.000017 -0.000022 0.356547 0.601794 19 H 0.006064 -0.000022 -0.000102 -0.000204 0.362890 -0.031941 20 H 0.001186 0.000017 0.000102 -0.000102 0.351101 -0.027511 21 O -0.049721 -0.001582 0.003587 0.001385 -0.049721 -0.001582 22 H -0.004908 0.004430 -0.000160 -0.000383 -0.004908 0.004430 19 20 21 22 1 C -0.025124 -0.024120 0.227024 -0.021526 2 C -0.007972 -0.004153 -0.053832 0.008197 3 C -0.000058 0.000169 -0.002815 -0.000010 4 H -0.000002 -0.000009 0.000113 0.000009 5 H -0.000002 -0.000029 0.009296 -0.000302 6 H 0.000000 -0.000002 0.000050 -0.000054 7 C 0.002677 0.000304 -0.002815 -0.000010 8 H -0.000025 -0.000032 0.000113 0.000009 9 H 0.002208 0.000801 0.000050 -0.000054 10 H 0.000801 0.000037 0.009296 -0.000302 11 O 0.000050 0.009296 0.000903 -0.000104 12 H -0.000054 -0.000302 -0.000104 0.000008 13 C 0.006064 0.001186 -0.049721 -0.004908 14 H -0.000022 0.000017 -0.001582 0.004430 15 H -0.000102 0.000102 0.003587 -0.000160 16 H -0.000204 -0.000102 0.001385 -0.000383 17 C 0.362890 0.351101 -0.049721 -0.004908 18 H -0.031941 -0.027511 -0.001582 0.004430 19 H 0.562533 -0.024697 0.001385 -0.000383 20 H -0.024697 0.544475 0.003587 -0.000160 21 O 0.001385 0.003587 8.327535 0.227982 22 H -0.000383 -0.000160 0.227982 0.401071 Mulliken charges: 1 1 C 0.315896 2 C 0.315896 3 C -0.472174 4 H 0.123712 5 H 0.170041 6 H 0.151977 7 C -0.472174 8 H 0.123712 9 H 0.151977 10 H 0.170041 11 O -0.650134 12 H 0.387127 13 C -0.472174 14 H 0.123712 15 H 0.170041 16 H 0.151977 17 C -0.472174 18 H 0.123712 19 H 0.151977 20 H 0.170041 21 O -0.650134 22 H 0.387127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.315896 2 C 0.315896 3 C -0.026445 7 C -0.026445 11 O -0.263006 13 C -0.026445 17 C -0.026445 21 O -0.263006 APT charges: 1 1 C 0.468623 2 C 0.468623 3 C -0.011365 4 H -0.040047 5 H 0.018693 6 H -0.014175 7 C -0.011365 8 H -0.040047 9 H -0.014175 10 H 0.018693 11 O -0.599235 12 H 0.224400 13 C -0.011365 14 H -0.040047 15 H 0.018693 16 H -0.014175 17 C -0.011365 18 H -0.040047 19 H -0.014175 20 H 0.018693 21 O -0.599235 22 H 0.224400 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.468623 2 C 0.468623 3 C -0.046894 7 C -0.046894 11 O -0.374835 13 C -0.046894 17 C -0.046894 21 O -0.374835 Electronic spatial extent (au): = 979.6952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8495 YY= -42.5250 ZZ= -51.6646 XY= -1.6363 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1698 YY= 7.1547 ZZ= -1.9849 XY= -1.6363 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.3468 YYYY= -421.7124 ZZZZ= -388.4053 XXXY= 57.8798 XXXZ= 0.0000 YYYX= 78.9163 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -149.6896 XXZZ= -128.3547 YYZZ= -159.3237 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 22.9101 N-N= 4.427773889602D+02 E-N=-1.788745495922D+03 KE= 3.839225516748D+02 Symmetry AG KE= 1.475677222513D+02 Symmetry BG KE= 4.628276505926D+01 Symmetry AU KE= 4.555224875979D+01 Symmetry BU KE= 1.445198156045D+02 Exact polarizability: 67.531 -4.122 76.261 -0.000 -0.000 67.824 Approx polarizability: 97.086 0.467 102.656 -0.000 0.000 88.657 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 --- -7.9106 -7.4827 -5.3956 -0.0012 -0.0008 -0.0006 Low frequencies --- 69.6891 194.0368 220.5221 Diagonal vibrational polarizability: 6.5970041 8.1615227 110.4602431 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 AU BG AU Frequencies -- 69.6891 194.0359 220.5221 Red. masses -- 2.9464 1.0175 1.3746 Frc consts -- 0.0084 0.0226 0.0394 IR Inten -- 4.4459 0.0000 0.5056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 3 6 0.14 0.04 -0.08 0.01 0.01 0.00 0.02 0.09 0.00 4 1 0.04 0.01 -0.04 0.26 0.10 -0.11 0.27 0.17 -0.04 5 1 0.20 -0.02 -0.25 -0.15 0.21 0.15 -0.14 0.30 0.09 6 1 0.27 0.16 -0.01 -0.08 -0.25 -0.03 -0.07 -0.10 -0.03 7 6 -0.14 -0.04 -0.08 -0.01 -0.01 0.00 -0.02 -0.09 0.00 8 1 -0.04 -0.01 -0.04 -0.26 -0.10 -0.11 -0.27 -0.17 -0.04 9 1 -0.27 -0.16 -0.01 0.08 0.25 -0.03 0.07 0.10 -0.03 10 1 -0.20 0.02 -0.25 0.15 -0.21 0.15 0.14 -0.30 0.09 11 8 0.00 -0.00 0.16 -0.00 0.00 0.01 -0.00 0.00 0.01 12 1 0.00 -0.00 0.07 -0.00 0.00 0.05 -0.00 0.00 0.07 13 6 -0.14 -0.04 -0.08 0.01 0.01 -0.00 -0.02 -0.09 0.00 14 1 -0.04 -0.01 -0.04 0.26 0.10 0.11 -0.27 -0.17 -0.04 15 1 -0.20 0.02 -0.25 -0.15 0.21 -0.15 0.14 -0.30 0.09 16 1 -0.27 -0.16 -0.01 -0.08 -0.25 0.03 0.07 0.10 -0.03 17 6 0.14 0.04 -0.08 -0.01 -0.01 -0.00 0.02 0.09 0.00 18 1 0.04 0.01 -0.04 -0.26 -0.10 0.11 0.27 0.17 -0.04 19 1 0.27 0.16 -0.01 0.08 0.25 0.03 -0.07 -0.10 -0.03 20 1 0.20 -0.02 -0.25 0.15 -0.21 -0.15 -0.14 0.30 0.09 21 8 -0.00 0.00 0.16 -0.00 0.00 -0.01 0.00 -0.00 0.01 22 1 -0.00 0.00 0.07 -0.00 0.00 -0.05 0.00 -0.00 0.07 4 5 6 BU BG AG Frequencies -- 228.7025 247.3777 251.2263 Red. masses -- 1.2718 1.0675 1.1872 Frc consts -- 0.0392 0.0385 0.0441 IR Inten -- 2.6323 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 2 6 0.02 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 3 6 0.01 -0.04 -0.01 -0.01 -0.01 -0.01 -0.05 0.02 0.03 4 1 -0.25 -0.13 0.06 -0.02 -0.01 -0.01 0.19 0.11 -0.04 5 1 0.17 -0.25 -0.14 0.00 -0.03 -0.01 -0.20 0.21 0.19 6 1 0.10 0.19 0.02 -0.00 0.01 -0.01 -0.18 -0.20 -0.03 7 6 0.01 -0.04 0.01 0.01 0.01 -0.01 -0.05 0.02 -0.03 8 1 -0.25 -0.13 -0.06 0.02 0.01 -0.01 0.19 0.11 0.04 9 1 0.10 0.19 -0.02 0.00 -0.01 -0.01 -0.18 -0.20 0.03 10 1 0.17 -0.25 0.14 -0.00 0.03 -0.01 -0.20 0.21 -0.19 11 8 -0.02 0.07 -0.00 0.00 0.00 -0.04 -0.02 -0.00 -0.00 12 1 -0.07 0.06 0.00 -0.00 0.00 0.70 -0.01 -0.00 0.00 13 6 0.01 -0.04 0.01 -0.01 -0.01 0.01 0.05 -0.02 0.03 14 1 -0.25 -0.13 -0.06 -0.02 -0.01 0.01 -0.19 -0.11 -0.04 15 1 0.17 -0.25 0.14 0.00 -0.03 0.01 0.20 -0.21 0.19 16 1 0.10 0.19 -0.02 -0.00 0.01 0.01 0.18 0.20 -0.03 17 6 0.01 -0.04 -0.01 0.01 0.01 0.01 0.05 -0.02 -0.03 18 1 -0.25 -0.13 0.06 0.02 0.01 0.01 -0.19 -0.11 0.04 19 1 0.10 0.19 0.02 0.00 -0.01 0.01 0.18 0.20 0.03 20 1 0.17 -0.25 -0.14 -0.00 0.03 0.01 0.20 -0.21 -0.19 21 8 -0.02 0.07 0.00 0.00 0.00 0.04 0.02 0.00 -0.00 22 1 -0.07 0.06 -0.00 -0.00 0.00 -0.70 0.01 0.00 0.00 7 8 9 AU BU AU Frequencies -- 258.9500 281.8904 310.5164 Red. masses -- 1.0321 2.2592 1.7003 Frc consts -- 0.0408 0.1058 0.0966 IR Inten -- 202.3184 8.3674 0.3280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.05 0.01 -0.00 -0.00 -0.00 -0.02 2 6 0.00 0.00 -0.01 0.05 0.01 0.00 0.00 0.00 -0.02 3 6 -0.01 0.00 -0.01 0.01 -0.09 -0.01 -0.03 0.11 0.03 4 1 -0.03 -0.01 0.00 0.17 -0.03 -0.16 -0.18 0.05 0.22 5 1 0.01 -0.02 -0.03 -0.08 0.02 0.16 0.06 0.00 -0.12 6 1 0.00 0.03 -0.00 -0.06 -0.33 -0.03 0.03 0.36 0.04 7 6 0.01 -0.00 -0.01 0.01 -0.09 0.01 0.03 -0.11 0.03 8 1 0.03 0.01 0.00 0.17 -0.03 0.16 0.18 -0.05 0.22 9 1 -0.00 -0.03 -0.00 -0.06 -0.33 0.03 -0.03 -0.36 0.04 10 1 -0.01 0.02 -0.03 -0.08 0.02 -0.16 -0.06 -0.00 -0.12 11 8 0.00 0.00 -0.02 -0.05 0.16 0.00 0.00 -0.00 -0.04 12 1 0.00 0.00 0.70 -0.18 0.13 -0.00 0.00 -0.00 -0.09 13 6 0.01 -0.00 -0.01 0.01 -0.09 0.01 0.03 -0.11 0.03 14 1 0.03 0.01 0.00 0.17 -0.03 0.16 0.18 -0.05 0.22 15 1 -0.01 0.02 -0.03 -0.08 0.02 -0.16 -0.06 -0.00 -0.12 16 1 -0.00 -0.03 -0.00 -0.06 -0.33 0.03 -0.03 -0.36 0.04 17 6 -0.01 0.00 -0.01 0.01 -0.09 -0.01 -0.03 0.11 0.03 18 1 -0.03 -0.01 0.00 0.17 -0.03 -0.16 -0.18 0.05 0.22 19 1 0.00 0.03 -0.00 -0.06 -0.33 -0.03 0.03 0.36 0.04 20 1 0.01 -0.02 -0.03 -0.08 0.02 0.16 0.06 0.00 -0.12 21 8 -0.00 -0.00 -0.02 -0.05 0.16 -0.00 -0.00 0.00 -0.04 22 1 -0.00 -0.00 0.70 -0.18 0.13 0.00 -0.00 0.00 -0.09 10 11 12 BG AG BU Frequencies -- 336.4291 350.4210 378.2465 Red. masses -- 3.1858 3.4051 2.2367 Frc consts -- 0.2124 0.2464 0.1885 IR Inten -- 0.0000 0.0000 0.4270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.02 -0.03 0.00 0.09 0.03 -0.00 2 6 0.00 0.00 0.05 -0.02 0.03 0.00 0.09 0.03 0.00 3 6 -0.03 -0.14 0.05 0.07 0.11 -0.03 -0.08 -0.02 0.10 4 1 -0.12 -0.16 -0.09 0.16 0.14 -0.00 -0.17 -0.05 0.16 5 1 0.03 -0.24 0.18 0.01 0.21 -0.16 -0.04 -0.10 0.28 6 1 -0.06 -0.24 0.04 0.15 0.12 0.02 -0.26 0.02 -0.03 7 6 0.03 0.14 0.05 0.07 0.11 0.03 -0.08 -0.02 -0.10 8 1 0.12 0.16 -0.09 0.16 0.14 0.00 -0.17 -0.05 -0.16 9 1 0.06 0.24 0.04 0.15 0.12 -0.02 -0.26 0.02 0.03 10 1 -0.03 0.24 0.18 0.01 0.21 0.16 -0.04 -0.10 -0.28 11 8 -0.00 0.00 0.19 -0.11 0.20 -0.00 0.10 0.02 0.00 12 1 -0.00 0.00 0.12 -0.29 0.16 -0.00 0.13 0.02 -0.00 13 6 -0.03 -0.14 -0.05 -0.07 -0.11 -0.03 -0.08 -0.02 -0.10 14 1 -0.12 -0.16 0.09 -0.16 -0.14 -0.00 -0.17 -0.05 -0.16 15 1 0.03 -0.24 -0.18 -0.01 -0.21 -0.16 -0.04 -0.10 -0.28 16 1 -0.06 -0.24 -0.04 -0.15 -0.12 0.02 -0.26 0.02 0.03 17 6 0.03 0.14 -0.05 -0.07 -0.11 0.03 -0.08 -0.02 0.10 18 1 0.12 0.16 0.09 -0.16 -0.14 0.00 -0.17 -0.05 0.16 19 1 0.06 0.24 -0.04 -0.15 -0.12 -0.02 -0.26 0.02 -0.03 20 1 -0.03 0.24 -0.18 -0.01 -0.21 0.16 -0.04 -0.10 0.28 21 8 -0.00 0.00 -0.19 0.11 -0.20 -0.00 0.10 0.02 -0.00 22 1 -0.00 0.00 -0.12 0.29 -0.16 -0.00 0.13 0.02 0.00 13 14 15 AG AU AG Frequencies -- 401.6926 443.7143 505.6798 Red. masses -- 1.9202 3.7737 3.9888 Frc consts -- 0.1826 0.4377 0.6010 IR Inten -- 0.0000 21.7366 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 0.00 0.00 -0.12 -0.14 -0.07 -0.00 2 6 -0.01 0.02 -0.00 -0.00 -0.00 -0.12 0.14 0.07 -0.00 3 6 -0.08 0.10 0.06 -0.13 0.02 -0.07 0.03 -0.04 0.10 4 1 -0.23 0.04 0.25 -0.21 -0.01 -0.03 -0.09 -0.07 0.06 5 1 -0.00 -0.00 -0.00 -0.10 -0.05 0.11 0.08 -0.15 0.33 6 1 -0.10 0.32 0.02 -0.30 0.03 -0.19 -0.14 -0.07 -0.01 7 6 -0.08 0.10 -0.06 0.13 -0.02 -0.07 0.03 -0.04 -0.10 8 1 -0.23 0.04 -0.25 0.21 0.01 -0.03 -0.09 -0.07 -0.06 9 1 -0.10 0.32 -0.02 0.30 -0.03 -0.19 -0.14 -0.07 0.01 10 1 -0.00 -0.00 0.00 0.10 0.05 0.11 0.08 -0.15 -0.33 11 8 0.01 -0.02 0.00 -0.00 -0.00 0.22 0.15 0.20 0.00 12 1 0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.17 0.00 13 6 0.08 -0.10 0.06 0.13 -0.02 -0.07 -0.03 0.04 0.10 14 1 0.23 -0.04 0.25 0.21 0.01 -0.03 0.09 0.07 0.06 15 1 0.00 0.00 -0.00 0.10 0.05 0.11 -0.08 0.15 0.33 16 1 0.10 -0.32 0.02 0.30 -0.03 -0.19 0.14 0.07 -0.01 17 6 0.08 -0.10 -0.06 -0.13 0.02 -0.07 -0.03 0.04 -0.10 18 1 0.23 -0.04 -0.25 -0.21 -0.01 -0.03 0.09 0.07 -0.06 19 1 0.10 -0.32 -0.02 -0.30 0.03 -0.19 0.14 0.07 0.01 20 1 0.00 0.00 0.00 -0.10 -0.05 0.11 -0.08 0.15 -0.33 21 8 -0.01 0.02 0.00 0.00 0.00 0.22 -0.15 -0.20 0.00 22 1 -0.05 0.01 0.00 0.00 0.00 -0.00 0.01 -0.17 0.00 16 17 18 BG BU AG Frequencies -- 516.8228 517.1673 671.5533 Red. masses -- 3.2866 2.2039 3.0791 Frc consts -- 0.5172 0.3473 0.8182 IR Inten -- 0.0000 11.6932 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.12 -0.05 0.15 0.00 -0.02 0.12 0.00 2 6 0.00 -0.00 -0.12 -0.05 0.15 -0.00 0.02 -0.12 0.00 3 6 -0.12 0.05 -0.13 -0.04 -0.02 -0.09 0.09 -0.05 0.15 4 1 -0.13 0.04 -0.00 -0.13 -0.04 -0.33 0.17 -0.03 0.33 5 1 -0.14 0.05 -0.01 0.03 -0.13 0.01 0.03 0.04 0.06 6 1 -0.29 0.11 -0.25 0.01 -0.19 -0.04 0.08 0.07 0.13 7 6 0.12 -0.05 -0.13 -0.04 -0.02 0.09 0.09 -0.05 -0.15 8 1 0.13 -0.04 -0.00 -0.13 -0.04 0.33 0.17 -0.03 -0.33 9 1 0.29 -0.11 -0.25 0.01 -0.19 0.04 0.08 0.07 -0.13 10 1 0.14 -0.05 -0.01 0.03 -0.13 -0.01 0.03 0.04 -0.06 11 8 -0.00 0.00 0.12 0.08 -0.04 0.00 -0.10 -0.05 -0.00 12 1 -0.00 -0.00 -0.02 0.29 0.01 -0.00 -0.23 -0.08 -0.00 13 6 -0.12 0.05 0.13 -0.04 -0.02 0.09 -0.09 0.05 0.15 14 1 -0.13 0.04 0.00 -0.13 -0.04 0.33 -0.17 0.03 0.33 15 1 -0.14 0.05 0.01 0.03 -0.13 -0.01 -0.03 -0.04 0.06 16 1 -0.29 0.11 0.25 0.01 -0.19 0.04 -0.08 -0.07 0.13 17 6 0.12 -0.05 0.13 -0.04 -0.02 -0.09 -0.09 0.05 -0.15 18 1 0.13 -0.04 0.00 -0.13 -0.04 -0.33 -0.17 0.03 -0.33 19 1 0.29 -0.11 0.25 0.01 -0.19 -0.04 -0.08 -0.07 -0.13 20 1 0.14 -0.05 0.01 0.03 -0.13 0.01 -0.03 -0.04 -0.06 21 8 -0.00 0.00 -0.12 0.08 -0.04 -0.00 0.10 0.05 -0.00 22 1 -0.00 -0.00 0.02 0.29 0.01 0.00 0.23 0.08 -0.00 19 20 21 BU AG BG Frequencies -- 831.1326 906.2527 934.3939 Red. masses -- 3.0225 2.2433 1.4714 Frc consts -- 1.2302 1.0855 0.7569 IR Inten -- 17.8295 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.00 -0.00 0.15 -0.00 -0.00 -0.00 0.08 2 6 -0.06 0.13 -0.00 0.00 -0.15 -0.00 -0.00 -0.00 -0.08 3 6 0.07 0.00 0.14 -0.04 -0.05 -0.05 0.08 -0.02 0.01 4 1 -0.04 -0.02 -0.09 0.15 -0.00 0.24 0.00 -0.06 0.24 5 1 0.17 -0.14 0.21 -0.17 0.16 -0.23 0.07 -0.03 0.29 6 1 0.17 -0.15 0.22 -0.05 0.15 -0.08 -0.21 0.09 -0.20 7 6 0.07 0.00 -0.14 -0.04 -0.05 0.05 -0.08 0.02 0.01 8 1 -0.04 -0.02 0.09 0.15 -0.00 -0.24 -0.00 0.06 0.24 9 1 0.17 -0.15 -0.22 -0.05 0.15 0.08 0.21 -0.09 -0.20 10 1 0.17 -0.14 -0.21 -0.17 0.16 0.23 -0.07 0.03 0.29 11 8 -0.11 -0.06 -0.00 0.11 0.05 -0.00 0.00 0.00 -0.01 12 1 0.09 -0.02 0.00 -0.13 -0.00 0.00 0.00 0.00 0.01 13 6 0.07 0.00 -0.14 0.04 0.05 -0.05 0.08 -0.02 -0.01 14 1 -0.04 -0.02 0.09 -0.15 0.00 0.24 0.00 -0.06 -0.24 15 1 0.17 -0.14 -0.21 0.17 -0.16 -0.23 0.07 -0.03 -0.29 16 1 0.17 -0.15 -0.22 0.05 -0.15 -0.08 -0.21 0.09 0.20 17 6 0.07 0.00 0.14 0.04 0.05 0.05 -0.08 0.02 -0.01 18 1 -0.04 -0.02 -0.09 -0.15 0.00 -0.24 -0.00 0.06 -0.24 19 1 0.17 -0.15 0.22 0.05 -0.15 0.08 0.21 -0.09 0.20 20 1 0.17 -0.14 0.21 0.17 -0.16 0.23 -0.07 0.03 -0.29 21 8 -0.11 -0.06 0.00 -0.11 -0.05 -0.00 0.00 0.00 0.01 22 1 0.09 -0.02 -0.00 0.13 0.00 0.00 0.00 0.00 -0.01 22 23 24 AU BU AG Frequencies -- 936.3296 969.3646 987.1263 Red. masses -- 1.5975 2.3822 1.8457 Frc consts -- 0.8252 1.3189 1.0596 IR Inten -- 0.5861 36.8407 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 0.14 0.04 0.00 0.13 -0.02 0.00 2 6 -0.00 0.00 -0.09 0.14 0.04 -0.00 -0.13 0.02 0.00 3 6 0.09 -0.00 0.03 0.04 0.03 -0.07 -0.03 -0.01 0.08 4 1 -0.05 -0.06 0.16 -0.11 -0.02 -0.01 0.08 0.03 -0.08 5 1 0.12 -0.09 0.34 0.08 -0.07 0.24 -0.03 0.02 -0.18 6 1 -0.19 0.04 -0.17 -0.24 0.05 -0.26 0.25 -0.08 0.28 7 6 -0.09 0.00 0.03 0.04 0.03 0.07 -0.03 -0.01 -0.08 8 1 0.05 0.06 0.16 -0.11 -0.02 0.01 0.08 0.03 0.08 9 1 0.19 -0.04 -0.17 -0.24 0.05 0.26 0.25 -0.08 -0.28 10 1 -0.12 0.09 0.34 0.08 -0.07 -0.24 -0.03 0.02 0.18 11 8 0.00 0.00 -0.01 -0.12 -0.07 -0.00 0.06 0.03 0.00 12 1 0.00 0.00 0.03 -0.13 -0.08 0.00 0.26 0.08 -0.00 13 6 -0.09 0.00 0.03 0.04 0.03 0.07 0.03 0.01 0.08 14 1 0.05 0.06 0.16 -0.11 -0.02 0.01 -0.08 -0.03 -0.08 15 1 -0.12 0.09 0.34 0.08 -0.07 -0.24 0.03 -0.02 -0.18 16 1 0.19 -0.04 -0.17 -0.24 0.05 0.26 -0.25 0.08 0.28 17 6 0.09 -0.00 0.03 0.04 0.03 -0.07 0.03 0.01 -0.08 18 1 -0.05 -0.06 0.16 -0.11 -0.02 -0.01 -0.08 -0.03 0.08 19 1 -0.19 0.04 -0.17 -0.24 0.05 -0.26 -0.25 0.08 -0.28 20 1 0.12 -0.09 0.34 0.08 -0.07 0.24 0.03 -0.02 0.18 21 8 -0.00 -0.00 -0.01 -0.12 -0.07 0.00 -0.06 -0.03 0.00 22 1 -0.00 -0.00 0.03 -0.13 -0.08 -0.00 -0.26 -0.08 -0.00 25 26 27 AU BG BU Frequencies -- 1015.1160 1033.8407 1114.6901 Red. masses -- 1.2388 1.3120 1.4608 Frc consts -- 0.7521 0.8262 1.0694 IR Inten -- 0.2698 0.0000 186.9088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.03 0.09 0.00 2 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 0.09 -0.00 3 6 0.00 -0.07 -0.02 -0.02 -0.08 0.00 -0.00 -0.06 -0.01 4 1 0.18 -0.03 0.33 0.22 -0.02 0.28 0.17 -0.02 0.22 5 1 -0.14 0.15 -0.13 -0.16 0.16 -0.21 -0.11 0.11 -0.11 6 1 -0.07 0.17 -0.09 0.03 0.14 0.01 -0.00 0.13 -0.03 7 6 -0.00 0.07 -0.02 0.02 0.08 0.00 -0.00 -0.06 0.01 8 1 -0.18 0.03 0.33 -0.22 0.02 0.28 0.17 -0.02 -0.22 9 1 0.07 -0.17 -0.09 -0.03 -0.14 0.01 -0.00 0.13 0.03 10 1 0.14 -0.15 -0.13 0.16 -0.16 -0.21 -0.11 0.11 0.11 11 8 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.05 -0.01 -0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.46 0.11 0.00 13 6 -0.00 0.07 -0.02 -0.02 -0.08 -0.00 -0.00 -0.06 0.01 14 1 -0.18 0.03 0.33 0.22 -0.02 -0.28 0.17 -0.02 -0.22 15 1 0.14 -0.15 -0.13 -0.16 0.16 0.21 -0.11 0.11 0.11 16 1 0.07 -0.17 -0.09 0.03 0.14 -0.01 -0.00 0.13 0.03 17 6 0.00 -0.07 -0.02 0.02 0.08 -0.00 -0.00 -0.06 -0.01 18 1 0.18 -0.03 0.33 -0.22 0.02 -0.28 0.17 -0.02 0.22 19 1 -0.07 0.17 -0.09 -0.03 -0.14 -0.01 -0.00 0.13 -0.03 20 1 -0.14 0.15 -0.13 0.16 -0.16 0.21 -0.11 0.11 -0.11 21 8 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.05 -0.01 0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.46 0.11 -0.00 28 29 30 AG AU BU Frequencies -- 1170.7275 1177.9156 1213.0794 Red. masses -- 1.3491 3.1333 2.3387 Frc consts -- 1.0894 2.5614 2.0277 IR Inten -- 0.0000 41.0305 56.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.00 0.00 -0.00 0.27 0.20 0.01 -0.00 2 6 -0.02 0.08 -0.00 -0.00 0.00 0.27 0.20 0.01 0.00 3 6 0.02 -0.04 -0.02 0.02 0.04 -0.10 -0.09 0.02 0.03 4 1 0.09 -0.03 0.21 -0.18 -0.02 -0.01 0.05 0.08 -0.24 5 1 -0.06 0.07 0.02 0.00 0.02 0.14 -0.03 -0.01 -0.26 6 1 -0.08 0.12 -0.10 -0.26 0.05 -0.28 0.19 -0.05 0.21 7 6 0.02 -0.04 0.02 -0.02 -0.04 -0.10 -0.09 0.02 -0.03 8 1 0.09 -0.03 -0.21 0.18 0.02 -0.01 0.05 0.08 0.24 9 1 -0.08 0.12 0.10 0.26 -0.05 -0.28 0.19 -0.05 -0.21 10 1 -0.06 0.07 -0.02 -0.00 -0.02 0.14 -0.03 -0.01 0.26 11 8 -0.04 0.01 0.00 -0.00 0.00 -0.03 -0.04 -0.03 -0.00 12 1 0.52 0.14 0.00 0.00 0.00 0.01 -0.07 -0.04 -0.00 13 6 -0.02 0.04 -0.02 -0.02 -0.04 -0.10 -0.09 0.02 -0.03 14 1 -0.09 0.03 0.21 0.18 0.02 -0.01 0.05 0.08 0.24 15 1 0.06 -0.07 0.02 -0.00 -0.02 0.14 -0.03 -0.01 0.26 16 1 0.08 -0.12 -0.10 0.26 -0.05 -0.28 0.19 -0.05 -0.21 17 6 -0.02 0.04 0.02 0.02 0.04 -0.10 -0.09 0.02 0.03 18 1 -0.09 0.03 -0.21 -0.18 -0.02 -0.01 0.05 0.08 -0.24 19 1 0.08 -0.12 0.10 -0.26 0.05 -0.28 0.19 -0.05 0.21 20 1 0.06 -0.07 -0.02 0.00 0.02 0.14 -0.03 -0.01 -0.26 21 8 0.04 -0.01 0.00 0.00 -0.00 -0.03 -0.04 -0.03 0.00 22 1 -0.52 -0.14 0.00 -0.00 -0.00 0.01 -0.07 -0.04 0.00 31 32 33 AG BG BU Frequencies -- 1243.9298 1259.5888 1343.7778 Red. masses -- 3.0972 3.5433 1.4970 Frc consts -- 2.8237 3.3122 1.5926 IR Inten -- 0.0000 0.0000 80.2264 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.10 -0.00 0.00 -0.00 0.32 0.01 -0.12 -0.00 2 6 -0.26 -0.10 -0.00 0.00 -0.00 -0.32 0.01 -0.12 0.00 3 6 0.08 0.04 -0.02 -0.03 0.02 0.08 0.01 0.04 0.01 4 1 -0.13 -0.04 0.10 0.11 0.06 -0.04 -0.10 0.01 -0.11 5 1 0.12 -0.09 0.32 0.09 -0.11 -0.01 0.07 -0.06 -0.01 6 1 -0.15 -0.06 -0.15 0.25 -0.12 0.28 -0.06 -0.11 -0.02 7 6 0.08 0.04 0.02 0.03 -0.02 0.08 0.01 0.04 -0.01 8 1 -0.13 -0.04 -0.10 -0.11 -0.06 -0.04 -0.10 0.01 0.11 9 1 -0.15 -0.06 0.15 -0.25 0.12 0.28 -0.06 -0.11 0.02 10 1 0.12 -0.09 -0.32 -0.09 0.11 -0.01 0.07 -0.06 0.01 11 8 0.05 0.02 0.00 -0.00 0.00 0.03 -0.04 0.04 -0.00 12 1 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.60 0.18 0.00 13 6 -0.08 -0.04 -0.02 -0.03 0.02 -0.08 0.01 0.04 -0.01 14 1 0.13 0.04 0.10 0.11 0.06 0.04 -0.10 0.01 0.11 15 1 -0.12 0.09 0.32 0.09 -0.11 0.01 0.07 -0.06 0.01 16 1 0.15 0.06 -0.15 0.25 -0.12 -0.28 -0.06 -0.11 0.02 17 6 -0.08 -0.04 0.02 0.03 -0.02 -0.08 0.01 0.04 0.01 18 1 0.13 0.04 -0.10 -0.11 -0.06 0.04 -0.10 0.01 -0.11 19 1 0.15 0.06 0.15 -0.25 0.12 -0.28 -0.06 -0.11 -0.02 20 1 -0.12 0.09 -0.32 -0.09 0.11 0.01 0.07 -0.06 -0.01 21 8 -0.05 -0.02 0.00 -0.00 0.00 -0.03 -0.04 0.04 0.00 22 1 0.01 -0.01 -0.00 0.00 0.00 0.01 0.60 0.18 -0.00 34 35 36 AG BG AU Frequencies -- 1414.8477 1419.4419 1421.1846 Red. masses -- 1.9248 1.3030 1.2465 Frc consts -- 2.2701 1.5468 1.4834 IR Inten -- 0.0000 0.0000 17.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.16 0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.02 2 6 0.07 -0.16 0.00 -0.00 -0.00 0.04 -0.00 0.00 0.02 3 6 -0.03 0.05 -0.01 -0.04 0.01 -0.07 -0.04 0.01 -0.06 4 1 0.04 0.06 -0.01 0.13 0.04 0.26 0.15 0.05 0.21 5 1 0.14 -0.18 -0.00 0.05 -0.14 0.26 0.05 -0.15 0.27 6 1 0.01 -0.16 0.04 0.22 -0.06 0.12 0.23 -0.03 0.14 7 6 -0.03 0.05 0.01 0.04 -0.01 -0.07 0.04 -0.01 -0.06 8 1 0.04 0.06 0.01 -0.13 -0.04 0.26 -0.15 -0.05 0.21 9 1 0.01 -0.16 -0.04 -0.22 0.06 0.12 -0.23 0.03 0.14 10 1 0.14 -0.18 0.00 -0.05 0.14 0.26 -0.05 0.15 0.27 11 8 -0.04 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 0.52 0.15 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 13 6 0.03 -0.05 -0.01 -0.04 0.01 0.07 0.04 -0.01 -0.06 14 1 -0.04 -0.06 -0.01 0.13 0.04 -0.26 -0.15 -0.05 0.21 15 1 -0.14 0.18 -0.00 0.05 -0.14 -0.26 -0.05 0.15 0.27 16 1 -0.01 0.16 0.04 0.22 -0.06 -0.12 -0.23 0.03 0.14 17 6 0.03 -0.05 0.01 0.04 -0.01 0.07 -0.04 0.01 -0.06 18 1 -0.04 -0.06 0.01 -0.13 -0.04 -0.26 0.15 0.05 0.21 19 1 -0.01 0.16 -0.04 -0.22 0.06 -0.12 0.23 -0.03 0.14 20 1 -0.14 0.18 0.00 -0.05 0.14 -0.26 0.05 -0.15 0.27 21 8 0.04 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.52 -0.15 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 37 38 39 BU AG BG Frequencies -- 1435.7343 1441.8623 1506.6063 Red. masses -- 1.2455 1.2219 1.0473 Frc consts -- 1.5127 1.4968 1.4007 IR Inten -- 29.8363 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.00 -0.03 0.00 0.00 0.00 -0.01 2 6 0.01 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.01 3 6 -0.04 0.02 -0.06 -0.04 0.00 -0.05 -0.02 -0.02 0.01 4 1 0.15 0.06 0.23 0.17 0.05 0.20 0.26 0.09 -0.22 5 1 0.08 -0.18 0.24 0.04 -0.14 0.27 0.07 -0.14 0.10 6 1 0.22 -0.08 0.14 0.24 0.02 0.14 -0.02 0.30 -0.04 7 6 -0.04 0.02 0.06 -0.04 0.00 0.05 0.02 0.02 0.01 8 1 0.15 0.06 -0.23 0.17 0.05 -0.20 -0.26 -0.09 -0.22 9 1 0.22 -0.08 -0.14 0.24 0.02 -0.14 0.02 -0.30 -0.04 10 1 0.08 -0.18 -0.24 0.04 -0.14 -0.27 -0.07 0.14 0.10 11 8 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 12 1 0.04 0.01 -0.00 -0.11 -0.03 -0.00 -0.00 -0.00 -0.01 13 6 -0.04 0.02 0.06 0.04 -0.00 -0.05 -0.02 -0.02 -0.01 14 1 0.15 0.06 -0.23 -0.17 -0.05 0.20 0.26 0.09 0.22 15 1 0.08 -0.18 -0.24 -0.04 0.14 0.27 0.07 -0.14 -0.10 16 1 0.22 -0.08 -0.14 -0.24 -0.02 0.14 -0.02 0.30 0.04 17 6 -0.04 0.02 -0.06 0.04 -0.00 0.05 0.02 0.02 -0.01 18 1 0.15 0.06 0.23 -0.17 -0.05 -0.20 -0.26 -0.09 0.22 19 1 0.22 -0.08 0.14 -0.24 -0.02 -0.14 0.02 -0.30 0.04 20 1 0.08 -0.18 0.24 -0.04 0.14 -0.27 -0.07 0.14 -0.10 21 8 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 22 1 0.04 0.01 0.00 0.11 0.03 -0.00 -0.00 -0.00 0.01 40 41 42 AU BG BU Frequencies -- 1512.3806 1522.9019 1528.2039 Red. masses -- 1.0495 1.0488 1.0526 Frc consts -- 1.4144 1.4332 1.4484 IR Inten -- 1.6587 0.0000 4.7795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.02 -0.01 -0.00 2 6 0.00 0.00 0.01 -0.00 0.00 -0.02 -0.02 -0.01 0.00 3 6 -0.02 0.02 0.01 0.01 -0.02 -0.01 -0.02 -0.01 0.02 4 1 0.25 0.09 0.03 -0.18 -0.07 -0.12 0.28 0.10 -0.19 5 1 0.19 -0.25 -0.17 -0.18 0.22 0.22 0.12 -0.19 0.03 6 1 -0.18 -0.06 -0.09 0.18 0.18 0.09 -0.10 0.24 -0.08 7 6 0.02 -0.02 0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 8 1 -0.25 -0.09 0.03 0.18 0.07 -0.12 0.28 0.10 0.19 9 1 0.18 0.06 -0.09 -0.18 -0.18 0.09 -0.10 0.24 0.08 10 1 -0.19 0.25 -0.17 0.18 -0.22 0.22 0.12 -0.19 -0.03 11 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 13 6 0.02 -0.02 0.01 0.01 -0.02 0.01 -0.02 -0.01 -0.02 14 1 -0.25 -0.09 0.03 -0.18 -0.07 0.12 0.28 0.10 0.19 15 1 -0.19 0.25 -0.17 -0.18 0.22 -0.22 0.12 -0.19 -0.03 16 1 0.18 0.06 -0.09 0.18 0.18 -0.09 -0.10 0.24 0.08 17 6 -0.02 0.02 0.01 -0.01 0.02 0.01 -0.02 -0.01 0.02 18 1 0.25 0.09 0.03 0.18 0.07 0.12 0.28 0.10 -0.19 19 1 -0.18 -0.06 -0.09 -0.18 -0.18 -0.09 -0.10 0.24 -0.08 20 1 0.19 -0.25 -0.17 0.18 -0.22 -0.22 0.12 -0.19 0.03 21 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 43 44 45 AU AG BU Frequencies -- 1529.5526 1533.3490 1540.5543 Red. masses -- 1.0471 1.0798 1.0509 Frc consts -- 1.4433 1.4958 1.4694 IR Inten -- 0.4991 0.0000 20.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.03 -0.03 -0.00 0.00 -0.03 0.00 2 6 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.03 -0.00 3 6 -0.01 -0.03 0.01 -0.02 -0.00 0.02 0.00 -0.02 -0.01 4 1 0.16 0.06 -0.26 0.29 0.10 -0.04 -0.10 -0.03 -0.18 5 1 -0.01 -0.04 0.15 0.17 -0.23 -0.13 -0.14 0.15 0.26 6 1 0.01 0.36 -0.03 -0.18 0.07 -0.11 0.17 0.25 0.07 7 6 0.01 0.03 0.01 -0.02 -0.00 -0.02 0.00 -0.02 0.01 8 1 -0.16 -0.06 -0.26 0.29 0.10 0.04 -0.10 -0.03 0.18 9 1 -0.01 -0.36 -0.03 -0.18 0.07 0.11 0.17 0.25 -0.07 10 1 0.01 0.04 0.15 0.17 -0.23 0.13 -0.14 0.15 -0.26 11 8 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 12 1 0.00 0.00 -0.01 -0.09 -0.02 -0.00 0.06 0.02 -0.00 13 6 0.01 0.03 0.01 0.02 0.00 0.02 0.00 -0.02 0.01 14 1 -0.16 -0.06 -0.26 -0.29 -0.10 -0.04 -0.10 -0.03 0.18 15 1 0.01 0.04 0.15 -0.17 0.23 -0.13 -0.14 0.15 -0.26 16 1 -0.01 -0.36 -0.03 0.18 -0.07 -0.11 0.17 0.25 -0.07 17 6 -0.01 -0.03 0.01 0.02 0.00 -0.02 0.00 -0.02 -0.01 18 1 0.16 0.06 -0.26 -0.29 -0.10 0.04 -0.10 -0.03 -0.18 19 1 0.01 0.36 -0.03 0.18 -0.07 0.11 0.17 0.25 0.07 20 1 -0.01 -0.04 0.15 -0.17 0.23 0.13 -0.14 0.15 0.26 21 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.01 0.09 0.02 -0.00 0.06 0.02 0.00 46 47 48 AG BG AU Frequencies -- 1558.4564 3044.4083 3045.8710 Red. masses -- 1.0809 1.0443 1.0459 Frc consts -- 1.5467 5.7027 5.7172 IR Inten -- 0.0000 0.0000 18.6344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 4 1 0.06 0.03 -0.29 -0.13 0.40 0.03 -0.13 0.41 0.03 5 1 -0.05 0.03 0.19 -0.15 -0.11 -0.01 -0.15 -0.11 -0.01 6 1 0.05 0.34 -0.00 0.11 -0.03 -0.15 0.10 -0.03 -0.14 7 6 -0.00 -0.02 -0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 8 1 0.06 0.03 0.29 0.13 -0.40 0.03 0.13 -0.41 0.03 9 1 0.05 0.34 0.00 -0.11 0.03 -0.15 -0.10 0.03 -0.14 10 1 -0.05 0.03 -0.19 0.15 0.11 -0.01 0.15 0.11 -0.01 11 8 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.08 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 14 1 -0.06 -0.03 -0.29 -0.13 0.40 -0.03 0.13 -0.41 0.03 15 1 0.05 -0.03 0.19 -0.15 -0.11 0.01 0.15 0.11 -0.01 16 1 -0.05 -0.34 -0.00 0.11 -0.03 0.15 -0.10 0.03 -0.14 17 6 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 18 1 -0.06 -0.03 0.29 0.13 -0.40 -0.03 -0.13 0.41 0.03 19 1 -0.05 -0.34 0.00 -0.11 0.03 0.15 0.10 -0.03 -0.14 20 1 0.05 -0.03 -0.19 0.15 0.11 0.01 -0.15 -0.11 -0.01 21 8 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.08 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 49 50 51 BU AG BG Frequencies -- 3051.2772 3054.8569 3113.5266 Red. masses -- 1.0427 1.0449 1.0922 Frc consts -- 5.7197 5.7451 6.2384 IR Inten -- 88.5308 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.03 -0.03 4 1 -0.12 0.39 0.03 -0.13 0.40 0.03 -0.08 0.24 0.01 5 1 -0.15 -0.12 -0.01 -0.15 -0.12 -0.01 0.20 0.14 0.01 6 1 0.12 -0.03 -0.17 0.11 -0.03 -0.15 -0.20 0.03 0.29 7 6 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.03 -0.03 8 1 -0.12 0.39 -0.03 -0.13 0.40 -0.03 0.08 -0.24 0.01 9 1 0.12 -0.03 0.17 0.11 -0.03 0.15 0.20 -0.03 0.29 10 1 -0.15 -0.12 0.01 -0.15 -0.12 0.01 -0.20 -0.14 0.01 11 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.03 0.03 14 1 -0.12 0.39 -0.03 0.13 -0.40 0.03 -0.08 0.24 -0.01 15 1 -0.15 -0.12 0.01 0.15 0.12 -0.01 0.20 0.14 -0.01 16 1 0.12 -0.03 0.17 -0.11 0.03 -0.15 -0.20 0.03 -0.29 17 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.03 0.03 18 1 -0.12 0.39 0.03 0.13 -0.40 -0.03 0.08 -0.24 -0.01 19 1 0.12 -0.03 -0.17 -0.11 0.03 0.15 0.20 -0.03 -0.29 20 1 -0.15 -0.12 -0.01 0.15 0.12 0.01 -0.20 -0.14 -0.01 21 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 52 53 54 BU AU AG Frequencies -- 3119.9574 3120.5199 3125.0980 Red. masses -- 1.0936 1.0894 1.0904 Frc consts -- 6.2717 6.2499 6.2742 IR Inten -- 72.5476 30.1045 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.01 -0.03 -0.03 -0.00 -0.04 -0.02 0.00 -0.04 -0.02 4 1 -0.08 0.26 0.01 -0.08 0.23 0.01 -0.08 0.24 0.01 5 1 0.18 0.12 0.01 0.26 0.18 0.02 0.24 0.17 0.02 6 1 -0.20 0.03 0.29 -0.17 0.02 0.24 -0.18 0.03 0.26 7 6 0.01 -0.03 0.03 0.00 0.04 -0.02 0.00 -0.04 0.02 8 1 -0.08 0.26 -0.01 0.08 -0.23 0.01 -0.08 0.24 -0.01 9 1 -0.20 0.03 -0.29 0.17 -0.02 0.24 -0.18 0.03 -0.26 10 1 0.18 0.12 -0.01 -0.26 -0.18 0.02 0.24 0.17 -0.02 11 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.01 -0.03 0.03 0.00 0.04 -0.02 -0.00 0.04 -0.02 14 1 -0.08 0.26 -0.01 0.08 -0.23 0.01 0.08 -0.24 0.01 15 1 0.18 0.12 -0.01 -0.26 -0.18 0.02 -0.24 -0.17 0.02 16 1 -0.20 0.03 -0.29 0.17 -0.02 0.24 0.18 -0.03 0.26 17 6 0.01 -0.03 -0.03 -0.00 -0.04 -0.02 -0.00 0.04 0.02 18 1 -0.08 0.26 0.01 -0.08 0.23 0.01 0.08 -0.24 -0.01 19 1 -0.20 0.03 0.29 -0.17 0.02 0.24 0.18 -0.03 -0.26 20 1 0.18 0.12 0.01 0.26 0.18 0.02 -0.24 -0.17 -0.02 21 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 56 57 BG BU AU Frequencies -- 3150.4635 3154.1144 3156.3350 Red. masses -- 1.1033 1.1022 1.1031 Frc consts -- 6.4518 6.4606 6.4749 IR Inten -- 0.0000 42.7881 25.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.04 -0.02 0.02 -0.04 -0.02 0.02 0.04 0.01 -0.02 4 1 -0.02 0.03 0.01 -0.02 0.04 0.01 0.01 0.01 -0.00 5 1 0.32 0.23 0.03 0.33 0.24 0.04 -0.27 -0.20 -0.03 6 1 0.17 -0.04 -0.25 0.15 -0.03 -0.23 -0.20 0.04 0.30 7 6 0.04 0.02 0.02 -0.04 -0.02 -0.02 -0.04 -0.01 -0.02 8 1 0.02 -0.03 0.01 -0.02 0.04 -0.01 -0.01 -0.01 -0.00 9 1 -0.17 0.04 -0.25 0.15 -0.03 0.23 0.20 -0.04 0.30 10 1 -0.32 -0.23 0.03 0.33 0.24 -0.04 0.27 0.20 -0.03 11 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.04 -0.02 -0.02 -0.04 -0.02 -0.02 -0.04 -0.01 -0.02 14 1 -0.02 0.03 -0.01 -0.02 0.04 -0.01 -0.01 -0.01 -0.00 15 1 0.32 0.23 -0.03 0.33 0.24 -0.04 0.27 0.20 -0.03 16 1 0.17 -0.04 0.25 0.15 -0.03 0.23 0.20 -0.04 0.30 17 6 0.04 0.02 -0.02 -0.04 -0.02 0.02 0.04 0.01 -0.02 18 1 0.02 -0.03 -0.01 -0.02 0.04 0.01 0.01 0.01 -0.00 19 1 -0.17 0.04 0.25 0.15 -0.03 -0.23 -0.20 0.04 0.30 20 1 -0.32 -0.23 -0.03 0.33 0.24 0.04 -0.27 -0.20 -0.03 21 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 58 59 60 AG AG BU Frequencies -- 3158.0030 3742.6490 3744.2572 Red. masses -- 1.1028 1.0661 1.0662 Frc consts -- 6.4801 8.7989 8.8066 IR Inten -- 0.0000 0.0000 18.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.04 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.29 0.21 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.19 -0.04 -0.28 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.19 -0.04 0.28 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 0.29 0.21 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 11 8 0.00 0.00 -0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 12 1 -0.00 -0.00 0.00 -0.15 0.69 0.00 -0.15 0.69 0.00 13 6 0.04 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.29 -0.21 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.19 0.04 -0.28 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.04 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.19 0.04 0.28 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.29 -0.21 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 8 -0.00 -0.00 -0.00 -0.01 0.04 0.00 0.01 -0.04 -0.00 22 1 0.00 0.00 0.00 0.15 -0.69 0.00 -0.15 0.69 -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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 118.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 749.540072 1031.485386 1049.128696 X -0.292137 0.000000 0.956377 Y 0.956377 0.000000 0.292137 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11556 0.08397 0.08256 Rotational constants (GHZ): 2.40780 1.74965 1.72023 Zero-point vibrational energy 517195.4 (Joules/Mol) 123.61266 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.27 279.17 317.28 329.05 355.92 (Kelvin) 361.46 372.57 405.58 446.76 484.05 504.18 544.21 577.95 638.41 727.56 743.59 744.09 966.22 1195.81 1303.90 1344.38 1347.17 1394.70 1420.25 1460.53 1487.47 1603.79 1684.42 1694.76 1745.35 1789.74 1812.27 1933.40 2035.65 2042.26 2044.77 2065.70 2074.52 2167.67 2175.98 2191.12 2198.74 2200.69 2206.15 2216.51 2242.27 4380.22 4382.33 4390.11 4395.26 4479.67 4488.92 4489.73 4496.32 4532.81 4538.07 4541.26 4543.66 5384.84 5387.15 Zero-point correction= 0.196989 (Hartree/Particle) Thermal correction to Energy= 0.207491 Thermal correction to Enthalpy= 0.208436 Thermal correction to Gibbs Free Energy= 0.163750 Sum of electronic and zero-point Energies= -387.309161 Sum of electronic and thermal Energies= -387.298659 Sum of electronic and thermal Enthalpies= -387.297715 Sum of electronic and thermal Free Energies= -387.342401 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.203 40.019 94.049 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.214 Rotational 0.889 2.981 26.808 Vibrational 128.425 34.058 27.027 Vibration 1 0.598 1.969 4.162 Vibration 2 0.635 1.848 2.189 Vibration 3 0.647 1.810 1.955 Vibration 4 0.651 1.797 1.889 Vibration 5 0.661 1.767 1.749 Vibration 6 0.663 1.761 1.722 Vibration 7 0.668 1.748 1.669 Vibration 8 0.681 1.707 1.522 Vibration 9 0.699 1.654 1.360 Vibration 10 0.717 1.603 1.229 Vibration 11 0.727 1.574 1.164 Vibration 12 0.749 1.517 1.046 Vibration 13 0.767 1.466 0.956 Vibration 14 0.803 1.375 0.815 Vibration 15 0.861 1.237 0.644 Vibration 16 0.872 1.213 0.617 Vibration 17 0.872 1.212 0.617 Q Log10(Q) Ln(Q) Total Bot 0.478888D-75 -75.319766 -173.430169 Total V=0 0.194514D+16 15.288951 35.204110 Vib (Bot) 0.588912D-88 -88.229950 -203.156967 Vib (Bot) 1 0.295959D+01 0.471232 1.085052 Vib (Bot) 2 0.102993D+01 0.012808 0.029492 Vib (Bot) 3 0.896782D+00 -0.047313 -0.108943 Vib (Bot) 4 0.861686D+00 -0.064651 -0.148865 Vib (Bot) 5 0.789937D+00 -0.102407 -0.235802 Vib (Bot) 6 0.776423D+00 -0.109902 -0.253058 Vib (Bot) 7 0.750460D+00 -0.124672 -0.287069 Vib (Bot) 8 0.681362D+00 -0.166622 -0.383662 Vib (Bot) 9 0.608779D+00 -0.215540 -0.496300 Vib (Bot) 10 0.553169D+00 -0.257142 -0.592091 Vib (Bot) 11 0.526364D+00 -0.278714 -0.641763 Vib (Bot) 12 0.478595D+00 -0.320032 -0.736902 Vib (Bot) 13 0.443162D+00 -0.353437 -0.813819 Vib (Bot) 14 0.388445D+00 -0.410670 -0.945603 Vib (Bot) 15 0.323372D+00 -0.490298 -1.128953 Vib (Bot) 16 0.313228D+00 -0.504140 -1.160824 Vib (Bot) 17 0.312921D+00 -0.504566 -1.161805 Vib (V=0) 0.239203D+03 2.378766 5.477312 Vib (V=0) 1 0.350153D+01 0.544258 1.253200 Vib (V=0) 2 0.164488D+01 0.216135 0.497669 Vib (V=0) 3 0.152675D+01 0.183768 0.423142 Vib (V=0) 4 0.149624D+01 0.175002 0.402958 Vib (V=0) 5 0.143488D+01 0.156816 0.361081 Vib (V=0) 6 0.142349D+01 0.153354 0.353111 Vib (V=0) 7 0.140177D+01 0.146677 0.337736 Vib (V=0) 8 0.134514D+01 0.128766 0.296495 Vib (V=0) 9 0.128779D+01 0.109845 0.252927 Vib (V=0) 10 0.124565D+01 0.095397 0.219659 Vib (V=0) 11 0.122599D+01 0.088486 0.203747 Vib (V=0) 12 0.119214D+01 0.076326 0.175747 Vib (V=0) 13 0.116813D+01 0.067490 0.155401 Vib (V=0) 14 0.113316D+01 0.054291 0.125009 Vib (V=0) 15 0.109546D+01 0.039595 0.091172 Vib (V=0) 16 0.109001D+01 0.037430 0.086187 Vib (V=0) 17 0.108985D+01 0.037366 0.086037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504458D+08 7.702825 17.736411 Rotational 0.161198D+06 5.207359 11.990387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049436 0.000085626 -0.000139620 2 6 0.000049436 -0.000085626 0.000139620 3 6 0.000053983 0.000066384 -0.000026520 4 1 -0.000007338 -0.000001541 -0.000003930 5 1 -0.000024388 0.000004611 -0.000004519 6 1 0.000013189 -0.000010951 0.000019836 7 6 -0.000084481 -0.000013559 -0.000026520 8 1 0.000005004 0.000005584 -0.000003930 9 1 0.000002889 -0.000016898 0.000019836 10 1 0.000008201 0.000023426 -0.000004519 11 8 0.000018939 -0.000032804 -0.000254715 12 1 -0.000003180 0.000005507 0.000188068 13 6 0.000084481 0.000013559 0.000026520 14 1 -0.000005004 -0.000005584 0.000003930 15 1 -0.000008201 -0.000023426 0.000004519 16 1 -0.000002889 0.000016898 -0.000019836 17 6 -0.000053983 -0.000066384 0.000026520 18 1 0.000007338 0.000001541 0.000003930 19 1 -0.000013189 0.000010951 -0.000019836 20 1 0.000024388 -0.000004611 0.000004519 21 8 -0.000018939 0.000032804 0.000254715 22 1 0.000003180 -0.000005507 -0.000188068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254715 RMS 0.000067383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188702 RMS 0.000031718 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 --- 0.00152 0.00176 0.00231 0.00256 0.00284 Eigenvalues --- 0.00346 0.00689 0.04015 0.04607 0.04608 Eigenvalues --- 0.04626 0.04690 0.04758 0.04802 0.04811 Eigenvalues --- 0.04914 0.04942 0.06390 0.06820 0.07393 Eigenvalues --- 0.08052 0.12240 0.12433 0.12609 0.12746 Eigenvalues --- 0.12864 0.13424 0.13964 0.14426 0.14437 Eigenvalues --- 0.14969 0.15149 0.15293 0.16728 0.16938 Eigenvalues --- 0.18574 0.19332 0.20424 0.21465 0.26598 Eigenvalues --- 0.26752 0.28049 0.28060 0.29557 0.33278 Eigenvalues --- 0.33341 0.33438 0.33578 0.34339 0.34411 Eigenvalues --- 0.34546 0.34585 0.34785 0.35023 0.35231 Eigenvalues --- 0.35338 0.35406 0.36875 0.50458 0.50467 Angle between quadratic step and forces= 68.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039667 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.86D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95982 0.00004 0.00000 0.00041 0.00041 2.96023 R2 2.90573 0.00003 0.00000 0.00004 0.00004 2.90577 R3 2.90573 0.00003 0.00000 0.00004 0.00004 2.90577 R4 2.72031 -0.00005 0.00000 -0.00010 -0.00010 2.72021 R5 2.90573 0.00003 0.00000 0.00004 0.00004 2.90577 R6 2.90573 0.00003 0.00000 0.00004 0.00004 2.90577 R7 2.72031 -0.00005 0.00000 -0.00010 -0.00010 2.72021 R8 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 R9 2.06617 -0.00001 0.00000 -0.00004 -0.00004 2.06613 R10 2.06577 -0.00001 0.00000 -0.00004 -0.00004 2.06573 R11 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 R12 2.06577 -0.00001 0.00000 -0.00004 -0.00004 2.06573 R13 2.06617 -0.00001 0.00000 -0.00004 -0.00004 2.06613 R14 1.83256 0.00019 0.00000 0.00038 0.00038 1.83294 R15 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 R16 2.06617 -0.00001 0.00000 -0.00004 -0.00004 2.06613 R17 2.06577 -0.00001 0.00000 -0.00004 -0.00004 2.06573 R18 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 R19 2.06577 -0.00001 0.00000 -0.00004 -0.00004 2.06573 R20 2.06617 -0.00001 0.00000 -0.00004 -0.00004 2.06613 R21 1.83256 0.00019 0.00000 0.00038 0.00038 1.83294 A1 1.95043 -0.00001 0.00000 -0.00009 -0.00009 1.95033 A2 1.95043 -0.00001 0.00000 -0.00009 -0.00009 1.95033 A3 1.82458 -0.00002 0.00000 -0.00037 -0.00037 1.82421 A4 1.90883 0.00003 0.00000 0.00036 0.00036 1.90919 A5 1.91392 0.00000 0.00000 0.00009 0.00009 1.91401 A6 1.91392 0.00000 0.00000 0.00009 0.00009 1.91401 A7 1.95043 -0.00001 0.00000 -0.00009 -0.00009 1.95033 A8 1.95043 -0.00001 0.00000 -0.00009 -0.00009 1.95033 A9 1.82458 -0.00002 0.00000 -0.00037 -0.00037 1.82421 A10 1.90883 0.00003 0.00000 0.00036 0.00036 1.90919 A11 1.91392 0.00000 0.00000 0.00009 0.00009 1.91401 A12 1.91392 0.00000 0.00000 0.00009 0.00009 1.91401 A13 1.91649 -0.00001 0.00000 -0.00006 -0.00006 1.91643 A14 1.93791 -0.00004 0.00000 -0.00027 -0.00027 1.93764 A15 1.94105 0.00004 0.00000 0.00023 0.00023 1.94128 A16 1.88696 0.00001 0.00000 0.00001 0.00001 1.88697 A17 1.87960 -0.00001 0.00000 0.00001 0.00001 1.87960 A18 1.90010 0.00000 0.00000 0.00009 0.00009 1.90019 A19 1.91649 -0.00001 0.00000 -0.00006 -0.00006 1.91643 A20 1.94105 0.00004 0.00000 0.00023 0.00023 1.94128 A21 1.93791 -0.00004 0.00000 -0.00027 -0.00027 1.93764 A22 1.87960 -0.00001 0.00000 0.00001 0.00001 1.87960 A23 1.88696 0.00001 0.00000 0.00001 0.00001 1.88697 A24 1.90010 0.00000 0.00000 0.00009 0.00009 1.90019 A25 1.86842 0.00001 0.00000 0.00011 0.00011 1.86853 A26 1.91649 -0.00001 0.00000 -0.00006 -0.00006 1.91643 A27 1.93791 -0.00004 0.00000 -0.00027 -0.00027 1.93764 A28 1.94105 0.00004 0.00000 0.00023 0.00023 1.94128 A29 1.88696 0.00001 0.00000 0.00001 0.00001 1.88697 A30 1.87960 -0.00001 0.00000 0.00001 0.00001 1.87960 A31 1.90010 0.00000 0.00000 0.00009 0.00009 1.90019 A32 1.91649 -0.00001 0.00000 -0.00006 -0.00006 1.91643 A33 1.94105 0.00004 0.00000 0.00023 0.00023 1.94128 A34 1.93791 -0.00004 0.00000 -0.00027 -0.00027 1.93764 A35 1.87960 -0.00001 0.00000 0.00001 0.00001 1.87960 A36 1.88696 0.00001 0.00000 0.00001 0.00001 1.88697 A37 1.90010 0.00000 0.00000 0.00009 0.00009 1.90019 A38 1.86842 0.00001 0.00000 0.00011 0.00011 1.86853 D1 -0.99606 0.00002 0.00000 0.00033 0.00033 -0.99573 D2 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D3 1.07277 0.00001 0.00000 0.00017 0.00017 1.07293 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.99606 -0.00002 0.00000 -0.00033 -0.00033 0.99573 D6 -1.07277 -0.00001 0.00000 -0.00017 -0.00017 -1.07293 D7 1.07277 0.00001 0.00000 0.00017 0.00017 1.07293 D8 -1.07277 -0.00001 0.00000 -0.00017 -0.00017 -1.07293 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08227 -0.00000 0.00000 0.00053 0.00053 -3.08174 D11 -0.99645 -0.00002 0.00000 0.00033 0.00033 -0.99612 D12 1.12227 -0.00001 0.00000 0.00041 0.00041 1.12268 D13 -0.91325 0.00000 0.00000 0.00060 0.00060 -0.91265 D14 1.17257 -0.00001 0.00000 0.00040 0.00040 1.17297 D15 -2.99190 -0.00000 0.00000 0.00049 0.00049 -2.99141 D16 1.18608 0.00003 0.00000 0.00098 0.00098 1.18706 D17 -3.01128 0.00001 0.00000 0.00078 0.00078 -3.01050 D18 -0.89256 0.00002 0.00000 0.00087 0.00087 -0.89170 D19 3.08227 0.00000 0.00000 -0.00053 -0.00053 3.08174 D20 -1.12227 0.00001 0.00000 -0.00041 -0.00041 -1.12268 D21 0.99645 0.00002 0.00000 -0.00033 -0.00033 0.99612 D22 0.91325 -0.00000 0.00000 -0.00060 -0.00060 0.91265 D23 2.99190 0.00000 0.00000 -0.00049 -0.00049 2.99141 D24 -1.17257 0.00001 0.00000 -0.00040 -0.00040 -1.17297 D25 -1.18608 -0.00003 0.00000 -0.00098 -0.00098 -1.18706 D26 0.89256 -0.00002 0.00000 -0.00087 -0.00087 0.89170 D27 3.01128 -0.00001 0.00000 -0.00078 -0.00078 3.01050 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04812 -0.00002 0.00000 -0.00027 -0.00027 -1.04839 D30 1.04812 0.00002 0.00000 0.00027 0.00027 1.04839 D31 -3.08227 -0.00000 0.00000 0.00053 0.00053 -3.08174 D32 -0.99645 -0.00002 0.00000 0.00033 0.00033 -0.99612 D33 1.12227 -0.00001 0.00000 0.00041 0.00041 1.12268 D34 -0.91325 0.00000 0.00000 0.00060 0.00060 -0.91265 D35 1.17257 -0.00001 0.00000 0.00040 0.00040 1.17297 D36 -2.99190 -0.00000 0.00000 0.00049 0.00049 -2.99141 D37 1.18608 0.00003 0.00000 0.00098 0.00098 1.18706 D38 -3.01128 0.00001 0.00000 0.00078 0.00078 -3.01050 D39 -0.89256 0.00002 0.00000 0.00087 0.00087 -0.89170 D40 3.08227 0.00000 0.00000 -0.00053 -0.00053 3.08174 D41 -1.12227 0.00001 0.00000 -0.00041 -0.00041 -1.12268 D42 0.99645 0.00002 0.00000 -0.00033 -0.00033 0.99612 D43 0.91325 -0.00000 0.00000 -0.00060 -0.00060 0.91265 D44 2.99190 0.00000 0.00000 -0.00049 -0.00049 2.99141 D45 -1.17257 0.00001 0.00000 -0.00040 -0.00040 -1.17297 D46 -1.18608 -0.00003 0.00000 -0.00098 -0.00098 -1.18706 D47 0.89256 -0.00002 0.00000 -0.00087 -0.00087 0.89170 D48 3.01128 -0.00001 0.00000 -0.00078 -0.00078 3.01050 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -1.04812 -0.00002 0.00000 -0.00027 -0.00027 -1.04839 D51 1.04812 0.00002 0.00000 0.00027 0.00027 1.04839 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-2.514644D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5663 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5376 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5376 -DE/DX = 0.0 ! ! R4 R(1,21) 1.4395 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5376 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4395 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0978 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0934 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0932 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0978 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0932 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0934 -DE/DX = 0.0 ! ! R14 R(11,12) 0.9697 -DE/DX = 0.0002 ! ! R15 R(13,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0934 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0932 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0978 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0932 -DE/DX = 0.0 ! ! R20 R(17,20) 1.0934 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9697 -DE/DX = 0.0002 ! ! A1 A(2,1,13) 111.7512 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.7512 -DE/DX = 0.0 ! ! A3 A(2,1,21) 104.5409 -DE/DX = 0.0 ! ! A4 A(13,1,17) 109.368 -DE/DX = 0.0 ! ! A5 A(13,1,21) 109.6596 -DE/DX = 0.0 ! ! A6 A(17,1,21) 109.6596 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7512 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.7512 -DE/DX = 0.0 ! ! A9 A(1,2,11) 104.5409 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.368 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.6596 -DE/DX = 0.0 ! ! A12 A(7,2,11) 109.6596 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8065 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.0339 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2139 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.1148 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.6929 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.8676 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.8065 -DE/DX = 0.0 ! ! A20 A(2,7,9) 111.2139 -DE/DX = 0.0 ! ! A21 A(2,7,10) 111.0339 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.6929 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.1148 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.8676 -DE/DX = 0.0 ! ! A25 A(2,11,12) 107.0525 -DE/DX = 0.0 ! ! A26 A(1,13,14) 109.8065 -DE/DX = 0.0 ! ! A27 A(1,13,15) 111.0339 -DE/DX = 0.0 ! ! A28 A(1,13,16) 111.2139 -DE/DX = 0.0 ! ! A29 A(14,13,15) 108.1148 -DE/DX = 0.0 ! ! A30 A(14,13,16) 107.6929 -DE/DX = 0.0 ! ! A31 A(15,13,16) 108.8676 -DE/DX = 0.0 ! ! A32 A(1,17,18) 109.8065 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.2139 -DE/DX = 0.0 ! ! A34 A(1,17,20) 111.0339 -DE/DX = 0.0 ! ! A35 A(18,17,19) 107.6929 -DE/DX = 0.0 ! ! A36 A(18,17,20) 108.1148 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.8676 -DE/DX = 0.0 ! ! A38 A(1,21,22) 107.0525 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -57.0699 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 61.465 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 57.0699 -DE/DX = 0.0 ! ! D6 D(17,1,2,11) -61.465 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 61.465 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) -61.465 -DE/DX = 0.0 ! ! D9 D(21,1,2,11) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,13,14) -176.601 -DE/DX = 0.0 ! ! D11 D(2,1,13,15) -57.0922 -DE/DX = 0.0 ! ! D12 D(2,1,13,16) 64.3014 -DE/DX = 0.0 ! ! D13 D(17,1,13,14) -52.3255 -DE/DX = 0.0 ! ! D14 D(17,1,13,15) 67.1833 -DE/DX = 0.0 ! ! D15 D(17,1,13,16) -171.4231 -DE/DX = 0.0 ! ! D16 D(21,1,13,14) 67.9575 -DE/DX = 0.0 ! ! D17 D(21,1,13,15) -172.5337 -DE/DX = 0.0 ! ! D18 D(21,1,13,16) -51.1401 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 176.601 -DE/DX = 0.0 ! ! D20 D(2,1,17,19) -64.3014 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) 57.0922 -DE/DX = 0.0 ! ! D22 D(13,1,17,18) 52.3255 -DE/DX = 0.0 ! ! D23 D(13,1,17,19) 171.4231 -DE/DX = 0.0 ! ! D24 D(13,1,17,20) -67.1833 -DE/DX = 0.0 ! ! D25 D(21,1,17,18) -67.9575 -DE/DX = 0.0 ! ! D26 D(21,1,17,19) 51.1401 -DE/DX = 0.0 ! ! D27 D(21,1,17,20) 172.5337 -DE/DX = 0.0 ! ! D28 D(2,1,21,22) 180.0 -DE/DX = 0.0 ! ! D29 D(13,1,21,22) -60.0527 -DE/DX = 0.0 ! ! D30 D(17,1,21,22) 60.0527 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) -176.601 -DE/DX = 0.0 ! ! D32 D(1,2,3,5) -57.0922 -DE/DX = 0.0 ! ! D33 D(1,2,3,6) 64.3014 -DE/DX = 0.0 ! ! D34 D(7,2,3,4) -52.3255 -DE/DX = 0.0 ! ! D35 D(7,2,3,5) 67.1833 -DE/DX = 0.0 ! ! D36 D(7,2,3,6) -171.4231 -DE/DX = 0.0 ! ! D37 D(11,2,3,4) 67.9575 -DE/DX = 0.0 ! ! D38 D(11,2,3,5) -172.5337 -DE/DX = 0.0 ! ! D39 D(11,2,3,6) -51.1401 -DE/DX = 0.0 ! ! D40 D(1,2,7,8) 176.601 -DE/DX = 0.0 ! ! D41 D(1,2,7,9) -64.3014 -DE/DX = 0.0 ! ! D42 D(1,2,7,10) 57.0922 -DE/DX = 0.0 ! ! D43 D(3,2,7,8) 52.3255 -DE/DX = 0.0 ! ! D44 D(3,2,7,9) 171.4231 -DE/DX = 0.0 ! ! D45 D(3,2,7,10) -67.1833 -DE/DX = 0.0 ! ! D46 D(11,2,7,8) -67.9575 -DE/DX = 0.0 ! ! D47 D(11,2,7,9) 51.1401 -DE/DX = 0.0 ! ! D48 D(11,2,7,10) 172.5337 -DE/DX = 0.0 ! ! D49 D(1,2,11,12) 180.0 -DE/DX = 0.0 ! ! D50 D(3,2,11,12) -60.0527 -DE/DX = 0.0 ! ! D51 D(7,2,11,12) 60.0527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.705387D+02 0.104528D+02 0.116303D+02 aniso 0.111669D+02 0.165477D+01 0.184118D+01 xx 0.673979D+02 0.998733D+01 0.111124D+02 yx 0.738861D+00 0.109488D+00 0.121822D+00 yy 0.665447D+02 0.986091D+01 0.109717D+02 zx 0.815261D+00 0.120809D+00 0.134418D+00 zy -0.141207D+01 -0.209248D+00 -0.232819D+00 zz 0.776736D+02 0.115100D+02 0.128067D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C6H14O2\BESSELMAN\01-Aug-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H14O2 pinacol starting material\\0,1\C,-0.0143131013,0.0247910 187,-0.0126117067\C,0.0143131013,-0.0247910187,1.5526117067\C,1.452202 8183,-0.0059205079,2.0971104675\H,1.4372103181,-0.1027290833,3.1905125 233\H,2.0367776933,-0.8355456232,1.6903585015\H,1.9550733082,0.9336742 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A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 9 minutes 11.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 46.5 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 1 08:50:37 2020.