Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556340/Gau-7879.inp" -scrdir="/scratch/webmo-13362/556340/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7880. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; -------------------------- C8H17O(+1) tertiary cation -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 D12 0 H 2 B15 1 A14 3 D13 0 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 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 O 1 B24 2 A23 3 D22 0 H 25 B25 1 A24 2 D23 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.54 B17 1.09 B18 1.09 B19 1.09 B20 1.54 B21 1.09 B22 1.09 B23 1.09 B24 1.5 B25 1.05 A1 109.47122 A2 109.47122 A3 120. A4 109.47122 A5 109.47122 A6 109.47122 A7 120. 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 A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 D1 180. D2 0. D3 180. D4 -60. D5 60. D6 -180. D7 -180. D8 -60. D9 60. D10 -60. D11 60. D12 120. D13 -120. D14 180. D15 180. D16 -60. D17 60. D18 60. D19 -180. D20 -60. D21 60. D22 -60. D23 -175.60384 22 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,17) 1.54 estimate D2E/DX2 ! ! R3 R(1,21) 1.54 estimate D2E/DX2 ! ! R4 R(1,25) 1.5 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,15) 1.09 estimate D2E/DX2 ! ! R7 R(2,16) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,13) 1.09 estimate D2E/DX2 ! ! R10 R(3,14) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.54 estimate D2E/DX2 ! ! R13 R(5,6) 1.09 estimate D2E/DX2 ! ! R14 R(5,7) 1.09 estimate D2E/DX2 ! ! R15 R(5,8) 1.09 estimate D2E/DX2 ! ! R16 R(9,10) 1.09 estimate D2E/DX2 ! ! R17 R(9,11) 1.09 estimate D2E/DX2 ! ! R18 R(9,12) 1.09 estimate D2E/DX2 ! ! R19 R(17,18) 1.09 estimate D2E/DX2 ! ! R20 R(17,19) 1.09 estimate D2E/DX2 ! ! R21 R(17,20) 1.09 estimate D2E/DX2 ! ! R22 R(21,22) 1.09 estimate D2E/DX2 ! ! R23 R(21,23) 1.09 estimate D2E/DX2 ! ! R24 R(21,24) 1.09 estimate D2E/DX2 ! ! R25 R(25,26) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,21) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,25) 109.4712 estimate D2E/DX2 ! ! A6 A(21,1,25) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A12 A(15,2,16) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,3,14) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A23 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A24 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A25 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A26 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A27 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(4,9,10) 109.4712 estimate D2E/DX2 ! ! A29 A(4,9,11) 109.4712 estimate D2E/DX2 ! ! A30 A(4,9,12) 109.4712 estimate D2E/DX2 ! ! A31 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A32 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A33 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A34 A(1,17,18) 109.4712 estimate D2E/DX2 ! ! A35 A(1,17,19) 109.4712 estimate D2E/DX2 ! ! A36 A(1,17,20) 109.4712 estimate D2E/DX2 ! ! A37 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A38 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A39 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! A40 A(1,21,22) 109.4712 estimate D2E/DX2 ! ! A41 A(1,21,23) 109.4712 estimate D2E/DX2 ! ! A42 A(1,21,24) 109.4712 estimate D2E/DX2 ! ! A43 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! A44 A(22,21,24) 109.4712 estimate D2E/DX2 ! ! A45 A(23,21,24) 109.4712 estimate D2E/DX2 ! ! A46 A(1,25,26) 109.4712 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,15) -60.0 estimate D2E/DX2 ! ! D3 D(17,1,2,16) 60.0 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(21,1,2,15) 180.0 estimate D2E/DX2 ! ! D6 D(21,1,2,16) -60.0 estimate D2E/DX2 ! ! D7 D(25,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(25,1,2,15) 60.0 estimate D2E/DX2 ! ! D9 D(25,1,2,16) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,17,20) 60.0 estimate D2E/DX2 ! ! D13 D(21,1,17,18) -60.0 estimate D2E/DX2 ! ! D14 D(21,1,17,19) 60.0 estimate D2E/DX2 ! ! D15 D(21,1,17,20) 180.0 estimate D2E/DX2 ! ! D16 D(25,1,17,18) 60.0 estimate D2E/DX2 ! ! D17 D(25,1,17,19) 180.0 estimate D2E/DX2 ! ! D18 D(25,1,17,20) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,21,22) -180.0 estimate D2E/DX2 ! ! D20 D(2,1,21,23) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,21,24) 60.0 estimate D2E/DX2 ! ! D22 D(17,1,21,22) 60.0 estimate D2E/DX2 ! ! D23 D(17,1,21,23) -180.0 estimate D2E/DX2 ! ! D24 D(17,1,21,24) -60.0 estimate D2E/DX2 ! ! D25 D(25,1,21,22) -60.0 estimate D2E/DX2 ! ! D26 D(25,1,21,23) 60.0 estimate D2E/DX2 ! ! D27 D(25,1,21,24) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,25,26) -175.6038 estimate D2E/DX2 ! ! D29 D(17,1,25,26) -55.6038 estimate D2E/DX2 ! ! D30 D(21,1,25,26) 64.3962 estimate D2E/DX2 ! ! D31 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D32 D(1,2,3,13) -60.0 estimate D2E/DX2 ! ! D33 D(1,2,3,14) 60.0 estimate D2E/DX2 ! ! D34 D(15,2,3,4) 60.0 estimate D2E/DX2 ! ! D35 D(15,2,3,13) 180.0 estimate D2E/DX2 ! ! D36 D(15,2,3,14) -60.0 estimate D2E/DX2 ! ! D37 D(16,2,3,4) -60.0 estimate D2E/DX2 ! ! D38 D(16,2,3,13) 60.0 estimate D2E/DX2 ! ! D39 D(16,2,3,14) 180.0 estimate D2E/DX2 ! ! D40 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D41 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D42 D(13,3,4,5) -120.0 estimate D2E/DX2 ! ! D43 D(13,3,4,9) 60.0 estimate D2E/DX2 ! ! D44 D(14,3,4,5) 120.0 estimate D2E/DX2 ! ! D45 D(14,3,4,9) -60.0 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D47 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D48 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D49 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D50 D(9,4,5,7) 120.0 estimate D2E/DX2 ! ! D51 D(9,4,5,8) -120.0 estimate D2E/DX2 ! ! D52 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D53 D(3,4,9,11) -60.0 estimate D2E/DX2 ! ! D54 D(3,4,9,12) 60.0 estimate D2E/DX2 ! ! D55 D(5,4,9,10) 0.0 estimate D2E/DX2 ! ! D56 D(5,4,9,11) 120.0 estimate D2E/DX2 ! ! D57 D(5,4,9,12) -120.0 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= 138 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 6 0 0.118247 0.000000 4.363333 6 1 0 0.317422 -0.000000 5.434981 7 1 0 -0.453325 0.889981 4.100009 8 1 0 -0.453325 -0.889981 4.100009 9 6 0 2.785605 0.000000 4.363333 10 1 0 2.586430 -0.000000 5.434981 11 1 0 3.357176 -0.889981 4.100009 12 1 0 3.357176 0.889981 4.100009 13 1 0 1.965757 -0.889981 1.690000 14 1 0 1.965757 0.889981 1.690000 15 1 0 -0.513831 0.889981 1.903333 16 1 0 -0.513831 -0.889981 1.903333 17 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 6 0 0.725963 -1.257405 -0.513333 22 1 0 0.725963 -1.257405 -1.603333 23 1 0 1.753625 -1.257405 -0.150000 24 1 0 0.212132 -2.147386 -0.150000 25 8 0 0.707107 1.224745 -0.500000 26 1 0 0.641877 1.263527 -1.547254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 4.364935 2.825808 2.667358 1.540000 0.000000 6 H 5.444243 3.907894 3.566881 2.163046 1.090000 7 H 4.219911 2.747948 2.934438 2.163046 1.090000 8 H 4.219911 2.747948 2.934438 2.163046 1.090000 9 C 5.176705 3.966208 2.667358 1.540000 2.667358 10 H 6.019023 4.675521 3.566881 2.163046 2.690791 11 H 5.373339 4.314667 2.934438 2.163046 3.369283 12 H 5.373339 4.314667 2.934438 2.163046 3.369283 13 H 2.740870 2.163046 1.090000 2.163046 3.369283 14 H 2.740870 2.163046 1.090000 2.163046 3.369283 15 H 2.163046 1.090000 2.163046 2.740870 2.691317 16 H 2.163046 1.090000 2.163046 2.740870 2.691317 17 C 1.540000 2.514809 3.875582 5.029619 5.123214 18 H 2.163046 3.462461 4.669429 5.952957 6.169810 19 H 2.163046 2.740870 4.162607 5.146374 5.050279 20 H 2.163046 2.740870 4.162607 5.146374 5.050279 21 C 1.540000 2.514809 2.948875 4.355778 5.072698 22 H 2.163046 3.462461 3.934374 5.395687 6.127928 23 H 2.163046 2.740870 2.554754 3.960383 4.962429 24 H 2.163046 2.740870 3.317082 4.490089 4.999026 25 O 1.500000 2.482257 2.928185 4.337065 5.049630 26 H 2.098214 3.397005 3.900886 5.355214 6.066773 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 C 2.690791 3.369283 3.369283 0.000000 10 H 2.269008 3.437197 3.437197 1.090000 0.000000 11 H 3.437197 4.205732 3.810501 1.090000 1.779963 12 H 3.437197 3.810501 4.205732 1.090000 1.779963 13 H 4.187357 3.850762 3.414689 2.934438 3.898998 14 H 4.187357 3.414689 3.850762 2.934438 3.898998 15 H 3.735717 2.197509 2.827952 4.210694 4.782909 16 H 3.735717 2.827952 2.197509 4.210694 4.782909 17 C 6.205887 4.803353 4.803353 6.460538 7.189629 18 H 7.257304 5.858105 5.858105 7.318318 8.114567 19 H 6.098933 4.849567 4.511101 6.613447 7.259923 20 H 6.098933 4.511101 4.849567 6.613447 7.259923 21 C 6.093473 5.223497 4.775840 5.441054 6.358054 22 H 7.161414 6.207262 5.835567 6.436171 7.387847 23 H 5.902183 5.248283 4.802937 4.797523 5.785036 24 H 5.984511 5.266024 4.481794 5.621762 6.437435 25 O 6.072549 4.755918 5.194108 5.428827 6.344750 26 H 7.103054 5.764598 6.142365 6.413042 7.357268 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 2.782839 3.303401 0.000000 14 H 3.303401 2.782839 1.779963 0.000000 15 H 4.793574 4.450852 3.059760 2.488748 0.000000 16 H 4.450852 4.793574 2.488748 3.059760 1.779963 17 C 6.723278 6.723278 4.162607 4.162607 2.740870 18 H 7.513165 7.513165 4.828941 4.828941 3.737486 19 H 6.811475 7.040203 4.340783 4.691553 3.080996 20 H 7.040203 6.811475 4.691553 4.340783 2.514809 21 C 5.323647 5.728654 2.554754 3.317082 3.462461 22 H 6.291773 6.637972 3.538097 4.122426 4.294772 23 H 4.557297 5.024463 1.888280 2.835819 3.737486 24 H 5.434607 6.097498 2.835819 3.960606 3.737486 25 O 5.714457 5.319307 3.294293 2.548012 2.716389 26 H 6.625861 6.277258 4.107319 3.517387 3.658107 16 17 18 19 20 16 H 0.000000 17 C 2.740870 0.000000 18 H 3.737486 1.090000 0.000000 19 H 2.514809 1.090000 1.779963 0.000000 20 H 3.080995 1.090000 1.779963 1.779963 0.000000 21 C 2.740870 2.514809 2.740870 2.740870 3.462461 22 H 3.737486 2.740870 2.514809 3.080996 3.737486 23 H 3.080996 3.462461 3.737486 3.737486 4.294772 24 H 2.514809 2.740870 3.080995 2.514809 3.737486 25 O 3.426188 2.482257 2.716389 3.426188 2.716389 26 H 4.228452 2.655090 2.446151 3.659189 2.981880 21 22 23 24 25 21 C 0.000000 22 H 1.090000 0.000000 23 H 1.090000 1.779963 0.000000 24 H 1.090000 1.779963 1.779963 0.000000 25 O 2.482257 2.716389 2.716389 3.426188 0.000000 26 H 2.726015 2.522957 3.089239 3.710973 1.050000 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687827 -0.004323 -0.021226 2 6 0 -0.259412 0.570820 -0.000261 3 6 0 0.759317 -0.583699 -0.029890 4 6 0 2.187733 -0.008556 -0.008925 5 6 0 2.403539 1.515610 0.035193 6 1 0 3.471971 1.731162 0.044759 7 1 0 1.948548 1.972577 -0.843592 8 1 0 1.942845 1.921884 0.935639 9 6 0 3.400342 -0.957578 -0.032077 10 1 0 4.319908 -0.372674 -0.012465 11 1 0 3.366845 -1.611232 0.839538 12 1 0 3.372548 -1.560539 -0.939693 13 1 0 0.611480 -1.221166 0.841820 14 1 0 0.617182 -1.170473 -0.937411 15 1 0 -0.111574 1.208287 -0.871972 16 1 0 -0.117277 1.157594 0.907260 17 6 0 -2.706556 1.150195 0.008403 18 1 0 -3.717577 0.743113 -0.006436 19 1 0 -2.564421 1.736969 0.915924 20 1 0 -2.558718 1.787663 -0.863308 21 6 0 -1.896699 -0.904966 1.210365 22 1 0 -2.907720 -1.312047 1.195525 23 1 0 -1.175650 -1.722125 1.189393 24 1 0 -1.754564 -0.318192 2.117885 25 8 0 -1.883426 -0.811810 -1.270108 26 1 0 -2.879051 -1.141342 -1.321486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8430831 0.7583644 0.6985685 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.7808398770 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.66D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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. 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. Inv3: Mode=1 IEnd= 9271692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1317 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 1516 512. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00738 SCF Done: E(RB3LYP) = -390.082089468 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15345 -10.36464 -10.25504 -10.24061 -10.23925 Alpha occ. eigenvalues -- -10.23615 -10.20696 -10.17903 -10.17708 -0.99015 Alpha occ. eigenvalues -- -0.87791 -0.81153 -0.75888 -0.75448 -0.69628 Alpha occ. eigenvalues -- -0.67537 -0.58618 -0.57022 -0.51751 -0.50632 Alpha occ. eigenvalues -- -0.48503 -0.47605 -0.46157 -0.45147 -0.44646 Alpha occ. eigenvalues -- -0.43314 -0.42064 -0.41769 -0.40331 -0.39836 Alpha occ. eigenvalues -- -0.38600 -0.37929 -0.35424 -0.34757 -0.32127 Alpha occ. eigenvalues -- -0.27152 Alpha virt. eigenvalues -- -0.16395 0.04668 0.07452 0.08369 0.09649 Alpha virt. eigenvalues -- 0.10200 0.10912 0.12615 0.13459 0.13554 Alpha virt. eigenvalues -- 0.14007 0.14880 0.15224 0.15984 0.17690 Alpha virt. eigenvalues -- 0.18568 0.19424 0.21033 0.21058 0.22585 Alpha virt. eigenvalues -- 0.22939 0.24251 0.25310 0.25627 0.26395 Alpha virt. eigenvalues -- 0.27012 0.44380 0.47353 0.48031 0.49863 Alpha virt. eigenvalues -- 0.52165 0.52953 0.53258 0.55675 0.57621 Alpha virt. eigenvalues -- 0.58612 0.59297 0.59720 0.60362 0.64867 Alpha virt. eigenvalues -- 0.67677 0.69016 0.70026 0.71044 0.72669 Alpha virt. eigenvalues -- 0.74515 0.74998 0.78884 0.80526 0.83700 Alpha virt. eigenvalues -- 0.83974 0.85349 0.86606 0.87598 0.88353 Alpha virt. eigenvalues -- 0.88640 0.89598 0.91104 0.91146 0.91963 Alpha virt. eigenvalues -- 0.93151 0.93659 0.95716 0.96944 0.97784 Alpha virt. eigenvalues -- 0.99864 1.01836 1.04503 1.04938 1.08195 Alpha virt. eigenvalues -- 1.11280 1.20427 1.28732 1.32852 1.33734 Alpha virt. eigenvalues -- 1.34951 1.38138 1.40377 1.44846 1.52381 Alpha virt. eigenvalues -- 1.60198 1.62493 1.68222 1.70932 1.73224 Alpha virt. eigenvalues -- 1.74109 1.76888 1.77567 1.82192 1.83731 Alpha virt. eigenvalues -- 1.84490 1.85267 1.85978 1.89293 1.94189 Alpha virt. eigenvalues -- 1.96570 1.98339 2.01785 2.08244 2.11039 Alpha virt. eigenvalues -- 2.11666 2.13914 2.19289 2.20357 2.21499 Alpha virt. eigenvalues -- 2.22290 2.23464 2.24710 2.25819 2.26931 Alpha virt. eigenvalues -- 2.28402 2.30017 2.34307 2.35505 2.38139 Alpha virt. eigenvalues -- 2.46201 2.51799 2.56864 2.58080 2.63653 Alpha virt. eigenvalues -- 2.70242 2.74616 2.83791 2.91289 3.72915 Alpha virt. eigenvalues -- 3.97620 4.19303 4.23758 4.28619 4.30233 Alpha virt. eigenvalues -- 4.31484 4.49506 4.65409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611356 0.373511 -0.030906 0.004159 0.000299 -0.000007 2 C 0.373511 5.148843 0.341082 -0.041967 -0.011327 0.000489 3 C -0.030906 0.341082 5.181902 0.347553 -0.053141 0.003733 4 C 0.004159 -0.041967 0.347553 4.821464 0.381906 -0.026204 5 C 0.000299 -0.011327 -0.053141 0.381906 5.166223 0.368105 6 H -0.000007 0.000489 0.003733 -0.026204 0.368105 0.471437 7 H -0.000002 0.000413 -0.002943 -0.019855 0.357476 -0.020868 8 H 0.000005 0.000213 -0.002751 -0.019897 0.357361 -0.020943 9 C -0.000082 0.003156 -0.050779 0.370619 -0.048482 -0.005259 10 H 0.000001 -0.000118 0.003494 -0.025543 -0.005297 0.005476 11 H -0.000000 0.000016 -0.002351 -0.019132 0.002345 0.000068 12 H -0.000001 0.000010 -0.002123 -0.019143 0.002342 0.000069 13 H -0.005329 -0.035836 0.356360 -0.020793 0.002202 -0.000065 14 H -0.005404 -0.034724 0.354829 -0.021440 0.001972 -0.000064 15 H -0.025368 0.364853 -0.035956 -0.006820 0.000880 0.000089 16 H -0.026091 0.374793 -0.036120 -0.006863 0.001274 0.000065 17 C 0.389648 -0.064086 0.005097 -0.000077 -0.000015 -0.000000 18 H -0.026007 0.005436 -0.000168 0.000002 0.000000 -0.000000 19 H -0.025210 -0.002335 -0.000104 -0.000008 0.000001 0.000000 20 H -0.027099 -0.007251 -0.000021 -0.000006 -0.000002 0.000000 21 C 0.371730 -0.072119 -0.013036 0.000263 -0.000003 0.000000 22 H -0.025101 0.005752 0.000294 -0.000002 0.000000 -0.000000 23 H -0.030826 -0.009335 -0.000685 0.000161 -0.000006 0.000000 24 H -0.024537 -0.001494 0.000008 -0.000029 -0.000000 -0.000000 25 O 0.216870 -0.046738 -0.002692 0.000109 0.000001 0.000000 26 H -0.016197 0.005827 0.000095 0.000003 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000002 0.000005 -0.000082 0.000001 -0.000000 -0.000001 2 C 0.000413 0.000213 0.003156 -0.000118 0.000016 0.000010 3 C -0.002943 -0.002751 -0.050779 0.003494 -0.002351 -0.002123 4 C -0.019855 -0.019897 0.370619 -0.025543 -0.019132 -0.019143 5 C 0.357476 0.357361 -0.048482 -0.005297 0.002345 0.002342 6 H -0.020868 -0.020943 -0.005259 0.005476 0.000068 0.000069 7 H 0.432539 -0.013001 0.002212 0.000086 -0.000005 -0.000296 8 H -0.013001 0.433369 0.002214 0.000084 -0.000297 -0.000005 9 C 0.002212 0.002214 5.157773 0.368254 0.358005 0.357940 10 H 0.000086 0.000084 0.368254 0.475979 -0.021639 -0.021611 11 H -0.000005 -0.000297 0.358005 -0.021639 0.436828 -0.012161 12 H -0.000296 -0.000005 0.357940 -0.021611 -0.012161 0.436771 13 H 0.000165 -0.000420 -0.001530 -0.000049 0.000132 0.000518 14 H -0.000409 0.000142 -0.001434 -0.000046 0.000503 -0.000006 15 H 0.003873 -0.000971 -0.000011 0.000001 -0.000004 0.000013 16 H -0.001054 0.003835 0.000006 0.000001 0.000014 -0.000004 17 C 0.000004 -0.000000 0.000001 -0.000000 -0.000000 -0.000000 18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 19 H 0.000000 -0.000004 -0.000000 0.000000 0.000000 -0.000000 20 H -0.000006 0.000001 -0.000000 0.000000 -0.000000 0.000000 21 C -0.000001 -0.000002 -0.000001 0.000000 -0.000001 -0.000000 22 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000001 0.000002 0.000009 -0.000000 -0.000005 -0.000001 24 H 0.000000 -0.000007 0.000000 -0.000000 0.000000 0.000000 25 O -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.005329 -0.005404 -0.025368 -0.026091 0.389648 -0.026007 2 C -0.035836 -0.034724 0.364853 0.374793 -0.064086 0.005436 3 C 0.356360 0.354829 -0.035956 -0.036120 0.005097 -0.000168 4 C -0.020793 -0.021440 -0.006820 -0.006863 -0.000077 0.000002 5 C 0.002202 0.001972 0.000880 0.001274 -0.000015 0.000000 6 H -0.000065 -0.000064 0.000089 0.000065 -0.000000 -0.000000 7 H 0.000165 -0.000409 0.003873 -0.001054 0.000004 -0.000000 8 H -0.000420 0.000142 -0.000971 0.003835 -0.000000 -0.000000 9 C -0.001530 -0.001434 -0.000011 0.000006 0.000001 -0.000000 10 H -0.000049 -0.000046 0.000001 0.000001 -0.000000 0.000000 11 H 0.000132 0.000503 -0.000004 0.000014 -0.000000 0.000000 12 H 0.000518 -0.000006 0.000013 -0.000004 -0.000000 0.000000 13 H 0.457591 -0.015128 0.004145 -0.002858 0.000044 -0.000000 14 H -0.015128 0.446609 -0.002707 0.003916 0.000367 -0.000002 15 H 0.004145 -0.002707 0.544422 -0.028998 -0.006409 -0.000070 16 H -0.002858 0.003916 -0.028998 0.532999 -0.002428 -0.000002 17 C 0.000044 0.000367 -0.006409 -0.002428 5.177722 0.365064 18 H -0.000000 -0.000002 -0.000070 -0.000002 0.365064 0.555081 19 H 0.000009 -0.000024 0.000288 0.002245 0.351743 -0.025331 20 H -0.000000 0.000002 0.004942 0.000014 0.364188 -0.027917 21 C 0.005463 -0.000539 0.006189 -0.002750 -0.073874 -0.006372 22 H -0.000299 -0.000034 -0.000165 0.000004 -0.005745 0.004107 23 H 0.005699 0.000930 -0.000158 0.000235 0.005998 -0.000058 24 H 0.000199 0.000035 -0.000122 0.001908 -0.000778 0.000196 25 O -0.000459 0.013081 0.001484 0.002256 -0.043723 -0.001704 26 H -0.000028 -0.000473 -0.000124 -0.000154 -0.004208 0.004320 19 20 21 22 23 24 1 C -0.025210 -0.027099 0.371730 -0.025101 -0.030826 -0.024537 2 C -0.002335 -0.007251 -0.072119 0.005752 -0.009335 -0.001494 3 C -0.000104 -0.000021 -0.013036 0.000294 -0.000685 0.000008 4 C -0.000008 -0.000006 0.000263 -0.000002 0.000161 -0.000029 5 C 0.000001 -0.000002 -0.000003 0.000000 -0.000006 -0.000000 6 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 H 0.000000 -0.000006 -0.000001 0.000000 -0.000001 0.000000 8 H -0.000004 0.000001 -0.000002 -0.000000 0.000002 -0.000007 9 C -0.000000 -0.000000 -0.000001 -0.000000 0.000009 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000001 -0.000000 -0.000005 0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 13 H 0.000009 -0.000000 0.005463 -0.000299 0.005699 0.000199 14 H -0.000024 0.000002 -0.000539 -0.000034 0.000930 0.000035 15 H 0.000288 0.004942 0.006189 -0.000165 -0.000158 -0.000122 16 H 0.002245 0.000014 -0.002750 0.000004 0.000235 0.001908 17 C 0.351743 0.364188 -0.073874 -0.005745 0.005998 -0.000778 18 H -0.025331 -0.027917 -0.006372 0.004107 -0.000058 0.000196 19 H 0.564860 -0.025771 -0.000634 0.000112 -0.000109 0.000671 20 H -0.025771 0.555093 0.006294 -0.000066 -0.000217 -0.000124 21 C -0.000634 0.006294 5.222328 0.365136 0.363489 0.349861 22 H 0.000112 -0.000066 0.365136 0.544600 -0.024600 -0.024439 23 H -0.000109 -0.000217 0.363489 -0.024600 0.557843 -0.027843 24 H 0.000671 -0.000124 0.349861 -0.024439 -0.027843 0.562149 25 O 0.003316 0.001371 -0.048678 -0.001457 0.001236 0.003410 26 H -0.000022 -0.000372 -0.003825 0.003547 -0.000327 -0.000067 25 26 1 C 0.216870 -0.016197 2 C -0.046738 0.005827 3 C -0.002692 0.000095 4 C 0.000109 0.000003 5 C 0.000001 0.000000 6 H 0.000000 -0.000000 7 H -0.000003 0.000000 8 H -0.000000 0.000000 9 C 0.000000 -0.000000 10 H 0.000000 0.000000 11 H -0.000000 0.000000 12 H -0.000000 0.000000 13 H -0.000459 -0.000028 14 H 0.013081 -0.000473 15 H 0.001484 -0.000124 16 H 0.002256 -0.000154 17 C -0.043723 -0.004208 18 H -0.001704 0.004320 19 H 0.003316 -0.000022 20 H 0.001371 -0.000372 21 C -0.048678 -0.003825 22 H -0.001457 0.003547 23 H 0.001236 -0.000327 24 H 0.003410 -0.000067 25 O 8.362683 0.222124 26 H 0.222124 0.385908 Mulliken charges: 1 1 C 0.300588 2 C -0.297068 3 C -0.360670 4 C 0.301539 5 C -0.524115 6 H 0.223878 7 H 0.261677 8 H 0.261073 9 C -0.512612 10 H 0.220927 11 H 0.257683 12 H 0.257687 13 H 0.250267 14 H 0.260047 15 H 0.176703 16 H 0.183759 17 C -0.458532 18 H 0.153425 19 H 0.156309 20 H 0.156946 21 C -0.468920 22 H 0.158355 23 H 0.158565 24 H 0.161003 25 O -0.682487 26 H 0.403972 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.300588 2 C 0.063395 3 C 0.149644 4 C 0.301539 5 C 0.222513 9 C 0.223685 17 C 0.008147 21 C 0.009003 25 O -0.278514 Electronic spatial extent (au): = 1776.3054 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.0913 Y= 0.3454 Z= 1.3870 Tot= 8.2166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4679 YY= -48.0866 ZZ= -54.7468 XY= 1.0506 XZ= -0.4153 YZ= -0.0807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.2992 YY= -7.3195 ZZ= -13.9797 XY= 1.0506 XZ= -0.4153 YZ= -0.0807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.3766 YYY= -0.2243 ZZZ= -1.3524 XYY= 15.3368 XXY= -16.5796 XXZ= -8.4145 XZZ= 5.8824 YZZ= 0.0312 YYZ= -1.9077 XYZ= -2.1324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1283.6783 YYYY= -379.2260 ZZZZ= -223.2779 XXXY= 30.2631 XXXZ= 40.9943 YYYX= 14.9862 YYYZ= 5.1666 ZZZX= 8.0121 ZZZY= 7.7279 XXYY= -289.7015 XXZZ= -301.2837 YYZZ= -91.0500 XXYZ= 15.4086 YYXZ= 8.2052 ZZXY= -0.7262 N-N= 4.797808398770D+02 E-N=-1.851469525259D+03 KE= 3.858622748074D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002792350 0.004066272 -0.022563980 2 6 0.019131897 0.011940325 -0.017764884 3 6 -0.033650067 0.001422702 0.045941190 4 6 0.010052549 -0.000175539 -0.001077321 5 6 0.046698551 0.000228919 -0.001508789 6 1 -0.001532629 -0.000088999 0.000276041 7 1 -0.003970430 0.002066738 -0.004678381 8 1 -0.004001526 -0.002143495 -0.004666738 9 6 -0.043265969 0.000034598 -0.004591668 10 1 0.002200072 0.000013575 0.000563826 11 1 0.003861158 -0.002424446 -0.005551003 12 1 0.003836375 0.002397655 -0.005548008 13 1 0.010283690 -0.000864655 0.005331305 14 1 0.009119214 0.002319825 0.000199360 15 1 -0.003274753 0.001243648 -0.000301487 16 1 -0.003582482 -0.000624346 -0.003302851 17 6 0.011540048 0.004254939 0.004950034 18 1 -0.002833768 -0.000443843 -0.003618506 19 1 -0.003921029 -0.001941945 -0.000758692 20 1 -0.003653028 0.002134879 -0.000411243 21 6 -0.002831001 0.011498597 0.001624828 22 1 0.001626367 -0.002493591 -0.003070307 23 1 0.003200057 -0.004060299 -0.005672472 24 1 0.000340836 -0.004519246 -0.000542120 25 8 -0.012963417 -0.015083359 -0.031174306 26 1 0.000381637 -0.008758908 0.057916171 ------------------------------------------------------------------- Cartesian Forces: Max 0.057916171 RMS 0.013639141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058113155 RMS 0.009897333 Search for a local minimum. Step number 1 out of a maximum of 138 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 --- 0.00237 0.00237 0.00237 0.00369 0.03840 Eigenvalues --- 0.04356 0.04739 0.04896 0.05410 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05848 0.05848 Eigenvalues --- 0.07243 0.07243 0.07243 0.07243 0.07655 Eigenvalues --- 0.08669 0.11701 0.12376 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 0.21948 0.21983 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.39877 RFO step: Lambda=-4.38015794D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.10267902 RMS(Int)= 0.00258673 Iteration 2 RMS(Cart)= 0.00556928 RMS(Int)= 0.00074917 Iteration 3 RMS(Cart)= 0.00000941 RMS(Int)= 0.00074915 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00332 0.00000 0.00827 0.00827 2.91845 R2 2.91018 -0.00112 0.00000 -0.00278 -0.00278 2.90740 R3 2.91018 0.00330 0.00000 0.00823 0.00823 2.91841 R4 2.83459 -0.03431 0.00000 -0.07660 -0.07660 2.75799 R5 2.91018 0.00789 0.00000 0.01969 0.01969 2.92987 R6 2.05980 0.00246 0.00000 0.00515 0.00515 2.06495 R7 2.05980 0.00110 0.00000 0.00230 0.00230 2.06210 R8 2.91018 -0.02679 0.00000 -0.06681 -0.06681 2.84337 R9 2.05980 0.00378 0.00000 0.00790 0.00790 2.06771 R10 2.05980 0.00613 0.00000 0.01283 0.01283 2.07263 R11 2.91018 -0.03750 0.00000 -0.09354 -0.09354 2.81664 R12 2.91018 -0.03646 0.00000 -0.09093 -0.09093 2.81925 R13 2.05980 -0.00001 0.00000 -0.00002 -0.00002 2.05979 R14 2.05980 0.00489 0.00000 0.01025 0.01025 2.07005 R15 2.05980 0.00498 0.00000 0.01042 0.01042 2.07022 R16 2.05980 0.00015 0.00000 0.00032 0.00032 2.06012 R17 2.05980 0.00534 0.00000 0.01119 0.01119 2.07099 R18 2.05980 0.00531 0.00000 0.01112 0.01112 2.07092 R19 2.05980 0.00362 0.00000 0.00757 0.00757 2.06737 R20 2.05980 0.00318 0.00000 0.00667 0.00667 2.06647 R21 2.05980 0.00333 0.00000 0.00697 0.00697 2.06677 R22 2.05980 0.00307 0.00000 0.00643 0.00643 2.06623 R23 2.05980 0.00113 0.00000 0.00236 0.00236 2.06216 R24 2.05980 0.00334 0.00000 0.00700 0.00700 2.06680 R25 1.98421 -0.05811 0.00000 -0.10774 -0.10774 1.87647 A1 1.91063 -0.00089 0.00000 -0.00156 -0.00251 1.90812 A2 1.91063 0.01195 0.00000 0.06044 0.06053 1.97116 A3 1.91063 -0.01071 0.00000 -0.06210 -0.06205 1.84858 A4 1.91063 -0.00477 0.00000 -0.00236 -0.00292 1.90771 A5 1.91063 0.00444 0.00000 0.00503 0.00446 1.91510 A6 1.91063 -0.00001 0.00000 0.00055 0.00149 1.91212 A7 1.91063 0.02055 0.00000 0.06867 0.06860 1.97923 A8 1.91063 -0.00721 0.00000 -0.03034 -0.03044 1.88020 A9 1.91063 -0.00830 0.00000 -0.02717 -0.02859 1.88204 A10 1.91063 -0.00624 0.00000 -0.01877 -0.01807 1.89256 A11 1.91063 -0.00155 0.00000 0.01392 0.01402 1.92465 A12 1.91063 0.00274 0.00000 -0.00630 -0.00700 1.90363 A13 1.91063 0.03591 0.00000 0.12155 0.12077 2.03140 A14 1.91063 -0.00156 0.00000 0.02112 0.02221 1.93285 A15 1.91063 -0.00585 0.00000 -0.00158 -0.00049 1.91015 A16 1.91063 -0.01637 0.00000 -0.06214 -0.06566 1.84498 A17 1.91063 -0.01344 0.00000 -0.04977 -0.05213 1.85850 A18 1.91063 0.00130 0.00000 -0.02918 -0.03179 1.87884 A19 2.09440 0.01291 0.00000 0.03606 0.03606 2.13045 A20 2.09440 -0.00767 0.00000 -0.02142 -0.02142 2.07297 A21 2.09440 -0.00524 0.00000 -0.01463 -0.01463 2.07976 A22 1.91063 0.00420 0.00000 0.02217 0.02214 1.93277 A23 1.91063 -0.00186 0.00000 -0.01005 -0.01020 1.90043 A24 1.91063 -0.00190 0.00000 -0.01034 -0.01049 1.90014 A25 1.91063 0.00104 0.00000 0.00956 0.00953 1.92016 A26 1.91063 0.00096 0.00000 0.00899 0.00897 1.91960 A27 1.91063 -0.00244 0.00000 -0.02034 -0.02062 1.89002 A28 1.91063 0.00587 0.00000 0.02988 0.02987 1.94050 A29 1.91063 -0.00308 0.00000 -0.01552 -0.01576 1.89487 A30 1.91063 -0.00311 0.00000 -0.01567 -0.01591 1.89472 A31 1.91063 0.00120 0.00000 0.01111 0.01109 1.92173 A32 1.91063 0.00119 0.00000 0.01103 0.01102 1.92165 A33 1.91063 -0.00207 0.00000 -0.02084 -0.02134 1.88929 A34 1.91063 0.00281 0.00000 0.01085 0.01078 1.92142 A35 1.91063 0.00331 0.00000 0.01339 0.01331 1.92394 A36 1.91063 0.00266 0.00000 0.01111 0.01103 1.92167 A37 1.91063 -0.00329 0.00000 -0.01402 -0.01409 1.89655 A38 1.91063 -0.00278 0.00000 -0.01133 -0.01139 1.89924 A39 1.91063 -0.00271 0.00000 -0.00999 -0.01008 1.90055 A40 1.91063 0.00155 0.00000 0.00336 0.00334 1.91397 A41 1.91063 0.00880 0.00000 0.03694 0.03665 1.94728 A42 1.91063 0.00281 0.00000 0.01271 0.01245 1.92309 A43 1.91063 -0.00603 0.00000 -0.02710 -0.02715 1.88348 A44 1.91063 -0.00309 0.00000 -0.01542 -0.01541 1.89523 A45 1.91063 -0.00404 0.00000 -0.01049 -0.01098 1.89965 A46 1.91063 -0.01453 0.00000 -0.05852 -0.05852 1.85212 D1 3.14159 0.00366 0.00000 0.05564 0.05549 -3.08611 D2 -1.04720 0.00419 0.00000 0.05612 0.05561 -0.99159 D3 1.04720 -0.00195 0.00000 0.01319 0.01357 1.06076 D4 1.04720 0.00274 0.00000 0.02248 0.02185 1.06905 D5 3.14159 0.00327 0.00000 0.02295 0.02197 -3.11962 D6 -1.04720 -0.00287 0.00000 -0.01998 -0.02007 -1.06726 D7 -1.04720 0.00199 0.00000 0.02281 0.02341 -1.02379 D8 1.04720 0.00253 0.00000 0.02329 0.02353 1.07073 D9 3.14159 -0.00361 0.00000 -0.01964 -0.01851 3.12308 D10 3.14159 -0.00722 0.00000 -0.04663 -0.04661 3.09498 D11 -1.04720 -0.00751 0.00000 -0.04896 -0.04896 -1.09615 D12 1.04720 -0.00717 0.00000 -0.04619 -0.04617 1.00103 D13 -1.04720 0.00394 0.00000 0.02499 0.02476 -1.02244 D14 1.04720 0.00366 0.00000 0.02266 0.02242 1.06961 D15 3.14159 0.00400 0.00000 0.02543 0.02520 -3.11639 D16 1.04720 0.00372 0.00000 0.02730 0.02752 1.07472 D17 3.14159 0.00343 0.00000 0.02497 0.02518 -3.11642 D18 -1.04720 0.00378 0.00000 0.02774 0.02796 -1.01924 D19 -3.14159 0.00234 0.00000 0.01198 0.01195 -3.12965 D20 -1.04720 0.00129 0.00000 0.00346 0.00333 -1.04387 D21 1.04720 0.00345 0.00000 0.02102 0.02114 1.06834 D22 1.04720 -0.00096 0.00000 -0.02167 -0.02192 1.02528 D23 -3.14159 -0.00201 0.00000 -0.03019 -0.03053 3.11106 D24 -1.04720 0.00015 0.00000 -0.01263 -0.01273 -1.05992 D25 -1.04720 -0.00347 0.00000 -0.02673 -0.02650 -1.07370 D26 1.04720 -0.00451 0.00000 -0.03524 -0.03512 1.01208 D27 3.14159 -0.00235 0.00000 -0.01769 -0.01731 3.12428 D28 -3.06487 0.00390 0.00000 0.01695 0.01700 -3.04786 D29 -0.97047 -0.00103 0.00000 -0.01992 -0.01972 -0.99019 D30 1.12392 -0.00416 0.00000 -0.01939 -0.01964 1.10428 D31 3.14159 -0.00083 0.00000 -0.01896 -0.01977 3.12182 D32 -1.04720 0.00016 0.00000 -0.00769 -0.00686 -1.05405 D33 1.04720 -0.00278 0.00000 -0.03146 -0.03262 1.01458 D34 1.04720 -0.00077 0.00000 -0.01235 -0.01285 1.03435 D35 3.14159 0.00022 0.00000 -0.00109 0.00007 -3.14152 D36 -1.04720 -0.00272 0.00000 -0.02486 -0.02569 -1.07289 D37 -1.04720 0.00064 0.00000 -0.00166 -0.00166 -1.04886 D38 1.04720 0.00163 0.00000 0.00960 0.01126 1.05845 D39 3.14159 -0.00131 0.00000 -0.01417 -0.01451 3.12708 D40 -0.00000 0.00115 0.00000 0.00672 0.00630 0.00630 D41 3.14159 0.00116 0.00000 0.00692 0.00650 -3.13509 D42 -2.09440 -0.00891 0.00000 -0.05553 -0.05283 -2.14723 D43 1.04720 -0.00889 0.00000 -0.05533 -0.05263 0.99457 D44 2.09440 0.00775 0.00000 0.04874 0.04645 2.14085 D45 -1.04720 0.00776 0.00000 0.04894 0.04666 -1.00054 D46 3.14159 -0.00005 0.00000 -0.00051 -0.00051 3.14109 D47 -1.04720 0.00266 0.00000 0.01863 0.01853 -1.02867 D48 1.04720 -0.00264 0.00000 -0.01877 -0.01866 1.02854 D49 -0.00000 -0.00006 0.00000 -0.00071 -0.00071 -0.00071 D50 2.09440 0.00265 0.00000 0.01843 0.01833 2.11272 D51 -2.09440 -0.00265 0.00000 -0.01897 -0.01886 -2.11326 D52 3.14159 -0.00002 0.00000 -0.00020 -0.00020 3.14139 D53 -1.04720 0.00316 0.00000 0.02221 0.02200 -1.02519 D54 1.04720 -0.00316 0.00000 -0.02241 -0.02221 1.02499 D55 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 D56 2.09440 0.00317 0.00000 0.02241 0.02220 2.11660 D57 -2.09440 -0.00315 0.00000 -0.02221 -0.02201 -2.11640 Item Value Threshold Converged? Maximum Force 0.058113 0.000450 NO RMS Force 0.009897 0.000300 NO Maximum Displacement 0.324669 0.001800 NO RMS Displacement 0.100837 0.001200 NO Predicted change in Energy=-2.399692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005901 -0.040143 -0.034066 2 6 0 -0.028254 -0.036252 1.509928 3 6 0 1.380552 -0.016709 2.156982 4 6 0 1.425527 0.014717 3.660629 5 6 0 0.186707 0.018607 4.489425 6 1 0 0.432615 0.042553 5.551045 7 1 0 -0.414746 0.894821 4.223991 8 1 0 -0.395770 -0.880467 4.260204 9 6 0 2.754020 0.043063 4.338874 10 1 0 2.642394 0.064365 5.423101 11 1 0 3.319629 -0.845331 4.035749 12 1 0 3.300333 0.930179 3.998971 13 1 0 1.954886 -0.900026 1.861808 14 1 0 1.929136 0.867637 1.810666 15 1 0 -0.567315 0.859257 1.828550 16 1 0 -0.581064 -0.919435 1.834190 17 6 0 -1.432966 0.020754 -0.575377 18 1 0 -1.421638 0.066470 -1.668370 19 1 0 -1.990598 -0.868297 -0.268068 20 1 0 -1.942168 0.908813 -0.190390 21 6 0 0.718715 -1.279838 -0.617240 22 1 0 0.722839 -1.222156 -1.709113 23 1 0 1.754819 -1.342306 -0.280475 24 1 0 0.194529 -2.192002 -0.318279 25 8 0 0.729451 1.166703 -0.421421 26 1 0 0.676880 1.213695 -1.411900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544377 0.000000 3 C 2.586679 1.550418 0.000000 4 C 3.958424 2.596457 1.504647 0.000000 5 C 4.527485 2.987745 2.620459 1.490501 0.000000 6 H 5.601999 4.068075 3.524451 2.135491 1.089991 7 H 4.379744 2.895240 2.885569 2.116262 1.095423 8 H 4.394114 2.900307 2.885297 2.116121 1.095516 9 C 5.165432 3.968661 2.578883 1.491882 2.571840 10 H 6.061575 4.738713 3.502335 2.142321 2.627593 11 H 5.309663 4.271147 2.824252 2.113769 3.281373 12 H 5.297188 4.267179 2.824018 2.113633 3.281186 13 H 2.851715 2.191521 1.094182 2.086320 3.297683 14 H 2.815303 2.176886 1.096789 2.098442 3.306458 15 H 2.146354 1.092723 2.160873 2.835697 2.890588 16 H 2.146640 1.091218 2.183357 2.869656 2.918847 17 C 1.538527 2.514948 3.922127 5.110261 5.317478 18 H 2.172598 3.471837 4.742627 6.042123 6.364550 19 H 2.174076 2.775673 4.239189 5.280557 5.306693 20 H 2.172539 2.728974 4.172196 5.193373 5.217782 21 C 1.544357 2.574745 3.119268 4.524999 5.295944 22 H 2.171851 3.511799 4.102729 5.554975 6.344194 23 H 2.194324 2.844410 2.799729 4.181178 5.202212 24 H 2.178728 2.835353 3.502209 4.713456 5.291585 25 O 1.459468 2.398193 2.910767 4.298224 5.072387 26 H 1.980088 3.255252 3.840048 5.265793 6.041039 6 7 8 9 10 6 H 0.000000 7 H 1.790377 0.000000 8 H 1.790100 1.775759 0.000000 9 C 2.618832 3.283255 3.283333 0.000000 10 H 2.213587 3.387273 3.387547 1.090167 0.000000 11 H 3.379247 4.124211 3.722338 1.095921 1.791910 12 H 3.379441 3.722055 4.124059 1.095886 1.791832 13 H 4.100760 3.796912 3.358313 2.768373 3.753069 14 H 4.112271 3.364322 3.802801 2.784276 3.768776 15 H 3.940029 2.400559 2.994830 4.242542 4.884146 16 H 3.970891 3.005052 2.433392 4.280494 4.923294 17 C 6.404211 4.983443 5.027009 6.456099 7.252048 18 H 7.453776 6.034892 6.090737 7.315985 8.173452 19 H 6.368962 5.076465 4.800924 6.675769 7.397559 20 H 6.273283 4.671186 5.039907 6.581636 7.296752 21 C 6.314928 5.426914 5.019067 5.518659 6.480212 22 H 7.375202 6.401361 6.082827 6.504200 7.497220 23 H 6.137808 5.477405 5.045403 4.925041 5.941153 24 H 6.284814 5.525569 4.799071 5.765031 6.636767 25 O 6.084585 4.791969 5.232078 5.293567 6.247635 26 H 7.064973 5.749487 6.140754 6.225455 7.204266 11 12 13 14 15 11 H 0.000000 12 H 1.775996 0.000000 13 H 2.567399 3.118870 0.000000 14 H 3.133485 2.583172 1.768590 0.000000 15 H 4.783898 4.435590 3.075334 2.496529 0.000000 16 H 4.479705 4.813792 2.536174 3.081442 1.778754 17 C 6.678305 6.644987 4.273786 4.208817 2.689109 18 H 7.473150 7.427097 4.979677 4.896248 3.686032 19 H 6.835340 7.031081 4.483773 4.764338 3.066918 20 H 6.973075 6.710814 4.761348 4.358086 2.443112 21 C 5.348257 5.732219 2.796078 3.459985 3.494494 22 H 6.315754 6.622556 3.791198 4.267461 4.302538 23 H 4.617944 5.085909 2.196592 3.047475 3.832384 24 H 5.526059 6.167064 3.085585 4.111284 3.807816 25 O 5.533866 5.119107 3.314543 2.551646 2.615052 26 H 6.395357 6.020002 4.101009 3.474598 3.489150 16 17 18 19 20 16 H 0.000000 17 C 2.723180 0.000000 18 H 3.734501 1.094007 0.000000 19 H 2.531578 1.093528 1.777175 0.000000 20 H 3.048610 1.093686 1.779021 1.779466 0.000000 21 C 2.798004 2.514563 2.738345 2.762547 3.471699 22 H 3.787717 2.734534 2.502199 3.092664 3.734944 23 H 3.179147 3.479493 3.741761 3.775313 4.329360 24 H 2.618032 2.758828 3.087951 2.555288 3.767875 25 O 3.340240 2.452132 2.718929 3.400502 2.693962 26 H 4.082863 2.564046 2.405344 3.571903 2.905934 21 22 23 24 25 21 C 0.000000 22 H 1.093403 0.000000 23 H 1.091249 1.766472 0.000000 24 H 1.093705 1.775988 1.777053 0.000000 25 O 2.454389 2.713824 2.714106 3.402599 0.000000 26 H 2.617431 2.454347 2.995866 3.609355 0.992985 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726194 -0.004768 -0.016560 2 6 0 -0.298767 0.581671 0.043779 3 6 0 0.813257 -0.496786 -0.020476 4 6 0 2.232153 0.003168 0.006767 5 6 0 2.558055 1.454688 0.098821 6 1 0 3.637141 1.608341 0.105516 7 1 0 2.110737 1.973442 -0.756018 8 1 0 2.116524 1.859483 1.016070 9 6 0 3.344455 -0.988754 -0.060966 10 1 0 4.315569 -0.494180 -0.032712 11 1 0 3.248459 -1.679026 0.784819 12 1 0 3.242033 -1.564958 -0.987499 13 1 0 0.727920 -1.192017 0.820123 14 1 0 0.705619 -1.077579 -0.944619 15 1 0 -0.178602 1.253223 -0.809814 16 1 0 -0.213196 1.158552 0.966082 17 6 0 -2.748888 1.144605 -0.026782 18 1 0 -3.763048 0.744416 -0.117218 19 1 0 -2.680978 1.719529 0.900933 20 1 0 -2.556214 1.811720 -0.871758 21 6 0 -2.037097 -0.954313 1.161041 22 1 0 -3.052578 -1.346654 1.059072 23 1 0 -1.350480 -1.802142 1.184833 24 1 0 -1.965358 -0.414957 2.109799 25 8 0 -1.802643 -0.743385 -1.273002 26 1 0 -2.744246 -1.047179 -1.357343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9208691 0.7398837 0.6847283 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.9073465275 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.62D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999834 -0.015888 0.006961 0.005657 Ang= -2.09 deg. 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. 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. Inv3: Mode=1 IEnd= 9020268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1714. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1717 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1714. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-13 for 1600 1571. Error on total polarization charges = 0.00742 SCF Done: E(RB3LYP) = -390.104408172 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0104 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003956788 0.002889309 -0.006782104 2 6 0.011702085 0.002004631 -0.002682407 3 6 -0.021733697 0.000843261 0.017367765 4 6 -0.000093726 0.000134357 -0.003899997 5 6 0.022633111 0.000206828 -0.001726491 6 1 -0.002710518 -0.000044446 0.000049770 7 1 -0.004245188 0.000012379 -0.003100304 8 1 -0.004257511 -0.000054608 -0.003236040 9 6 -0.018342455 -0.000250901 -0.000455260 10 1 0.002432658 0.000027923 -0.000463066 11 1 0.003548263 0.000447462 -0.002213896 12 1 0.003487870 -0.000370759 -0.002315357 13 1 0.006902067 -0.000320948 -0.001258158 14 1 0.005762198 -0.000764276 -0.002126123 15 1 -0.002834478 -0.000133176 0.000485109 16 1 -0.001665015 -0.000838888 0.001973913 17 6 0.004372878 0.001914293 0.004544528 18 1 -0.000889507 -0.000274697 -0.001278992 19 1 -0.001863583 -0.000474121 -0.000948059 20 1 -0.001303732 0.000631278 -0.000491038 21 6 -0.002904742 0.005279517 0.005131471 22 1 -0.000198865 -0.000816462 -0.001459178 23 1 0.002268188 -0.000430527 -0.000130692 24 1 0.000388925 -0.001898444 -0.000714844 25 8 -0.006604442 -0.007375959 -0.013219010 26 1 0.002192428 -0.000343025 0.018948461 ------------------------------------------------------------------- Cartesian Forces: Max 0.022633111 RMS 0.006026822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019036979 RMS 0.003451338 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.23D-02 DEPred=-2.40D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0884D+00 Trust test= 9.30D-01 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00240 0.00369 0.03470 Eigenvalues --- 0.03588 0.04447 0.04815 0.05082 0.05441 Eigenvalues --- 0.05585 0.05604 0.05634 0.05748 0.06377 Eigenvalues --- 0.07037 0.07077 0.07200 0.07437 0.08336 Eigenvalues --- 0.09868 0.12219 0.13146 0.15655 0.15839 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 0.16376 0.16928 0.21718 0.23516 Eigenvalues --- 0.24366 0.25238 0.26497 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.31158 0.33586 Eigenvalues --- 0.34613 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 0.34813 0.34813 Eigenvalues --- 0.35215 0.39247 RFO step: Lambda=-6.27612710D-03 EMin= 2.36806592D-03 Quartic linear search produced a step of 0.30926. Iteration 1 RMS(Cart)= 0.06446420 RMS(Int)= 0.00138217 Iteration 2 RMS(Cart)= 0.00215785 RMS(Int)= 0.00037995 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00037995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91845 -0.00362 0.00256 -0.01840 -0.01584 2.90261 R2 2.90740 -0.00086 -0.00086 -0.00308 -0.00394 2.90345 R3 2.91841 -0.00302 0.00255 -0.01570 -0.01315 2.90526 R4 2.75799 -0.01008 -0.02369 -0.01964 -0.04333 2.71467 R5 2.92987 -0.00739 0.00609 -0.03831 -0.03222 2.89764 R6 2.06495 0.00143 0.00159 0.00393 0.00552 2.07047 R7 2.06210 0.00211 0.00071 0.00715 0.00786 2.06996 R8 2.84337 -0.01728 -0.02066 -0.05923 -0.07990 2.76348 R9 2.06771 0.00422 0.00244 0.01347 0.01592 2.08362 R10 2.07263 0.00294 0.00397 0.00746 0.01143 2.08406 R11 2.81664 -0.01396 -0.02893 -0.03719 -0.06612 2.75052 R12 2.81925 -0.01037 -0.02812 -0.02185 -0.04997 2.76928 R13 2.05979 -0.00056 -0.00001 -0.00206 -0.00207 2.05772 R14 2.07005 0.00308 0.00317 0.00866 0.01183 2.08188 R15 2.07022 0.00299 0.00322 0.00828 0.01151 2.08173 R16 2.06012 -0.00071 0.00010 -0.00270 -0.00260 2.05751 R17 2.07099 0.00209 0.00346 0.00479 0.00825 2.07924 R18 2.07092 0.00215 0.00344 0.00501 0.00845 2.07938 R19 2.06737 0.00125 0.00234 0.00264 0.00498 2.07236 R20 2.06647 0.00106 0.00206 0.00218 0.00424 2.07071 R21 2.06677 0.00096 0.00215 0.00172 0.00387 2.07064 R22 2.06623 0.00142 0.00199 0.00354 0.00553 2.07176 R23 2.06216 0.00213 0.00073 0.00722 0.00795 2.07011 R24 2.06680 0.00120 0.00217 0.00258 0.00474 2.07155 R25 1.87647 -0.01904 -0.03332 -0.03385 -0.06717 1.80930 A1 1.90812 0.00022 -0.00078 0.00170 0.00064 1.90877 A2 1.97116 -0.00018 0.01872 -0.02416 -0.00553 1.96563 A3 1.84858 -0.00211 -0.01919 -0.01580 -0.03495 1.81363 A4 1.90771 0.00114 -0.00090 0.02412 0.02293 1.93064 A5 1.91510 0.00025 0.00138 0.00689 0.00780 1.92289 A6 1.91212 0.00061 0.00046 0.00663 0.00694 1.91906 A7 1.97923 -0.00310 0.02121 -0.03515 -0.01393 1.96530 A8 1.88020 0.00004 -0.00941 0.00394 -0.00546 1.87473 A9 1.88204 0.00214 -0.00884 0.02819 0.01895 1.90099 A10 1.89256 0.00177 -0.00559 0.01738 0.01196 1.90452 A11 1.92465 0.00059 0.00433 -0.00122 0.00319 1.92784 A12 1.90363 -0.00148 -0.00217 -0.01303 -0.01540 1.88823 A13 2.03140 0.00269 0.03735 -0.00781 0.02872 2.06012 A14 1.93285 0.00209 0.00687 0.02102 0.02809 1.96094 A15 1.91015 0.00106 -0.00015 0.01561 0.01581 1.92595 A16 1.84498 -0.00197 -0.02030 0.00831 -0.01389 1.83109 A17 1.85850 -0.00136 -0.01612 0.00675 -0.01060 1.84790 A18 1.87884 -0.00316 -0.00983 -0.04912 -0.05993 1.81891 A19 2.13045 -0.00367 0.01115 -0.02861 -0.01747 2.11298 A20 2.07297 -0.00204 -0.00662 -0.00445 -0.01108 2.06189 A21 2.07976 0.00571 -0.00453 0.03307 0.02854 2.10830 A22 1.93277 0.00514 0.00685 0.04653 0.05281 1.98558 A23 1.90043 -0.00032 -0.00316 -0.00586 -0.00965 1.89078 A24 1.90014 -0.00037 -0.00324 -0.00596 -0.00984 1.89030 A25 1.92016 -0.00034 0.00295 0.00724 0.00965 1.92981 A26 1.91960 -0.00027 0.00277 0.00828 0.01051 1.93011 A27 1.89002 -0.00403 -0.00638 -0.05272 -0.05987 1.83015 A28 1.94050 0.00400 0.00924 0.03118 0.03994 1.98044 A29 1.89487 0.00092 -0.00487 0.00777 0.00249 1.89736 A30 1.89472 0.00068 -0.00492 0.00578 0.00048 1.89520 A31 1.92173 -0.00093 0.00343 -0.00151 0.00145 1.92317 A32 1.92165 -0.00085 0.00341 -0.00121 0.00178 1.92343 A33 1.88929 -0.00399 -0.00660 -0.04383 -0.05074 1.83855 A34 1.92142 0.00050 0.00333 -0.00137 0.00195 1.92337 A35 1.92394 0.00222 0.00412 0.01415 0.01815 1.94209 A36 1.92167 0.00117 0.00341 0.00687 0.01017 1.93184 A37 1.89655 -0.00162 -0.00436 -0.01039 -0.01477 1.88178 A38 1.89924 -0.00103 -0.00352 -0.00629 -0.00983 1.88941 A39 1.90055 -0.00134 -0.00312 -0.00348 -0.00680 1.89376 A40 1.91397 0.00031 0.00103 0.00027 0.00129 1.91527 A41 1.94728 0.00056 0.01133 -0.00639 0.00481 1.95209 A42 1.92309 0.00214 0.00385 0.01352 0.01724 1.94032 A43 1.88348 -0.00065 -0.00840 0.00215 -0.00626 1.87722 A44 1.89523 -0.00143 -0.00476 -0.00742 -0.01219 1.88304 A45 1.89965 -0.00105 -0.00340 -0.00250 -0.00613 1.89352 A46 1.85212 0.00208 -0.01810 0.03448 0.01638 1.86850 D1 -3.08611 0.00106 0.01716 0.01320 0.03022 -3.05588 D2 -0.99159 0.00139 0.01720 0.01592 0.03293 -0.95866 D3 1.06076 0.00081 0.00420 0.01759 0.02185 1.08261 D4 1.06905 -0.00043 0.00676 -0.00252 0.00412 1.07317 D5 -3.11962 -0.00010 0.00680 0.00020 0.00683 -3.11279 D6 -1.06726 -0.00068 -0.00621 0.00187 -0.00425 -1.07152 D7 -1.02379 0.00030 0.00724 0.01348 0.02081 -1.00297 D8 1.07073 0.00063 0.00728 0.01620 0.02352 1.09425 D9 3.12308 0.00005 -0.00572 0.01786 0.01244 3.13553 D10 3.09498 -0.00092 -0.01442 0.00308 -0.01137 3.08360 D11 -1.09615 -0.00120 -0.01514 -0.00170 -0.01692 -1.11308 D12 1.00103 -0.00070 -0.01428 0.00739 -0.00688 0.99415 D13 -1.02244 -0.00025 0.00766 -0.01003 -0.00246 -1.02490 D14 1.06961 -0.00053 0.00693 -0.01482 -0.00801 1.06160 D15 -3.11639 -0.00004 0.00779 -0.00573 0.00203 -3.11436 D16 1.07472 0.00136 0.00851 0.01723 0.02586 1.10058 D17 -3.11642 0.00107 0.00779 0.01245 0.02031 -3.09610 D18 -1.01924 0.00157 0.00865 0.02154 0.03036 -0.98888 D19 -3.12965 0.00092 0.00369 0.00743 0.01116 -3.11849 D20 -1.04387 0.00067 0.00103 0.00623 0.00724 -1.03663 D21 1.06834 0.00117 0.00654 0.00804 0.01468 1.08301 D22 1.02528 -0.00005 -0.00678 0.00431 -0.00249 1.02279 D23 3.11106 -0.00031 -0.00944 0.00312 -0.00641 3.10465 D24 -1.05992 0.00020 -0.00394 0.00493 0.00103 -1.05890 D25 -1.07370 -0.00143 -0.00820 -0.02304 -0.03125 -1.10495 D26 1.01208 -0.00169 -0.01086 -0.02424 -0.03517 0.97691 D27 3.12428 -0.00118 -0.00535 -0.02243 -0.02773 3.09655 D28 -3.04786 -0.00054 0.00526 -0.05190 -0.04662 -3.09449 D29 -0.99019 -0.00133 -0.00610 -0.05516 -0.06120 -1.05139 D30 1.10428 0.00060 -0.00607 -0.01718 -0.02333 1.08095 D31 3.12182 -0.00091 -0.00612 -0.02868 -0.03516 3.08666 D32 -1.05405 0.00012 -0.00212 -0.00645 -0.00805 -1.06210 D33 1.01458 -0.00184 -0.01009 -0.04437 -0.05504 0.95954 D34 1.03435 -0.00023 -0.00397 -0.02346 -0.02765 1.00670 D35 -3.14152 0.00080 0.00002 -0.00123 -0.00054 3.14112 D36 -1.07289 -0.00115 -0.00795 -0.03915 -0.04753 -1.12043 D37 -1.04886 0.00015 -0.00051 -0.01749 -0.01809 -1.06695 D38 1.05845 0.00117 0.00348 0.00474 0.00902 1.06748 D39 3.12708 -0.00078 -0.00449 -0.03317 -0.03797 3.08911 D40 0.00630 0.00022 0.00195 -0.00756 -0.00575 0.00055 D41 -3.13509 0.00025 0.00201 -0.00283 -0.00104 -3.13613 D42 -2.14723 -0.00275 -0.01634 -0.03615 -0.05127 -2.19850 D43 0.99457 -0.00272 -0.01628 -0.03142 -0.04656 0.94801 D44 2.14085 0.00232 0.01437 0.01275 0.02616 2.16700 D45 -1.00054 0.00236 0.01443 0.01748 0.03086 -0.96968 D46 3.14109 -0.00004 -0.00016 -0.00765 -0.00779 3.13330 D47 -1.02867 0.00255 0.00573 0.02674 0.03236 -0.99630 D48 1.02854 -0.00268 -0.00577 -0.04321 -0.04885 0.97969 D49 -0.00071 -0.00007 -0.00022 -0.01239 -0.01262 -0.01334 D50 2.11272 0.00252 0.00567 0.02199 0.02752 2.14025 D51 -2.11326 -0.00271 -0.00583 -0.04796 -0.05369 -2.16694 D52 3.14139 -0.00004 -0.00006 -0.00343 -0.00353 3.13786 D53 -1.02519 0.00192 0.00680 0.01940 0.02624 -0.99895 D54 1.02499 -0.00194 -0.00687 -0.02531 -0.03224 0.99275 D55 -0.00000 -0.00001 -0.00000 0.00116 0.00117 0.00116 D56 2.11660 0.00195 0.00687 0.02400 0.03094 2.14754 D57 -2.11640 -0.00191 -0.00681 -0.02072 -0.02754 -2.14394 Item Value Threshold Converged? Maximum Force 0.019037 0.000450 NO RMS Force 0.003451 0.000300 NO Maximum Displacement 0.300633 0.001800 NO RMS Displacement 0.064725 0.001200 NO Predicted change in Energy=-4.704001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002545 -0.054271 0.001156 2 6 0 -0.059674 -0.074557 1.535755 3 6 0 1.330276 -0.041833 2.182425 4 6 0 1.408340 0.013777 3.641649 5 6 0 0.203470 0.036751 4.457908 6 1 0 0.399313 0.070182 5.528528 7 1 0 -0.407903 0.899637 4.149109 8 1 0 -0.404267 -0.845883 4.202667 9 6 0 2.735553 0.052190 4.261764 10 1 0 2.704988 0.096350 5.349227 11 1 0 3.304250 -0.830641 3.933392 12 1 0 3.284750 0.917646 3.861566 13 1 0 1.945568 -0.911551 1.898268 14 1 0 1.903222 0.826471 1.816328 15 1 0 -0.623905 0.809514 1.852768 16 1 0 -0.610570 -0.965113 1.857124 17 6 0 -1.422838 0.035151 -0.565361 18 1 0 -1.391659 0.110102 -1.658995 19 1 0 -2.009897 -0.853219 -0.306759 20 1 0 -1.939621 0.919143 -0.175326 21 6 0 0.739382 -1.273458 -0.576984 22 1 0 0.776646 -1.199402 -1.670175 23 1 0 1.771299 -1.335664 -0.214633 24 1 0 0.223860 -2.206140 -0.320022 25 8 0 0.731264 1.146741 -0.299153 26 1 0 0.760021 1.226750 -1.252812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535994 0.000000 3 C 2.553617 1.533367 0.000000 4 C 3.903086 2.568590 1.462369 0.000000 5 C 4.462208 2.936088 2.540411 1.455512 0.000000 6 H 5.542992 4.021673 3.475003 2.140474 1.088898 7 H 4.275971 2.810682 2.788455 2.083507 1.101684 8 H 4.294746 2.797517 2.781459 2.083098 1.101605 9 C 5.062949 3.906467 2.511433 1.465440 2.539715 10 H 5.993976 4.713293 3.455078 2.145679 2.656236 11 H 5.192927 4.199561 2.754030 2.095861 3.262257 12 H 5.159482 4.192736 2.749560 2.094339 3.259736 13 H 2.847684 2.202946 1.102606 2.045537 3.238199 14 H 2.771846 2.177966 1.102835 2.058441 3.238944 15 H 2.137062 1.095644 2.156916 2.821934 2.840505 16 H 2.156423 1.095378 2.173741 2.866836 2.903527 17 C 1.536442 2.506978 3.890487 5.070991 5.279973 18 H 2.174149 3.466225 4.710469 5.995507 6.321893 19 H 2.187019 2.793661 4.243953 5.293954 5.328517 20 H 2.179608 2.729366 4.144236 5.157308 5.180571 21 C 1.537397 2.557249 3.079025 4.461092 5.230104 22 H 2.168849 3.498957 4.060665 5.485100 6.277739 23 H 2.194771 2.829613 2.759418 4.101663 5.116078 24 H 2.186932 2.840413 3.488641 4.693171 5.278218 25 O 1.436540 2.341803 2.815982 4.155955 4.913276 26 H 1.946078 3.184558 3.706122 5.084031 5.859878 6 7 8 9 10 6 H 0.000000 7 H 1.800664 0.000000 8 H 1.800784 1.746344 0.000000 9 C 2.657637 3.257634 3.266266 0.000000 10 H 2.312784 3.431566 3.445267 1.088788 0.000000 11 H 3.434327 4.101278 3.718312 1.100289 1.795276 12 H 3.438416 3.703875 4.103075 1.100359 1.795491 13 H 4.066139 3.726327 3.291852 2.671888 3.674466 14 H 4.076046 3.284589 3.716973 2.696747 3.695576 15 H 3.886489 2.308238 2.882812 4.202709 4.880098 16 H 3.945999 2.961682 2.357614 4.244259 4.930964 17 C 6.360577 4.899352 4.954573 6.371314 7.212838 18 H 7.407406 5.943502 6.020626 7.217522 8.117751 19 H 6.380246 5.049124 4.786755 6.649095 7.424419 20 H 6.222965 4.587731 4.963814 6.503586 7.264301 21 C 6.260855 5.326778 4.933135 5.399586 6.392180 22 H 7.319533 6.298666 6.000817 6.371162 7.393881 23 H 6.069815 5.365421 4.948284 4.784773 5.820565 24 H 6.278373 5.478878 4.764405 5.692224 6.602866 25 O 5.935574 4.598457 5.052362 5.100704 6.074793 26 H 6.888711 5.536407 5.950935 5.974351 6.974785 11 12 13 14 15 11 H 0.000000 12 H 1.749871 0.000000 13 H 2.448325 2.998984 0.000000 14 H 3.031643 2.469803 1.740467 0.000000 15 H 4.738092 4.395969 3.092948 2.527447 0.000000 16 H 4.433372 4.768236 2.557029 3.087165 1.774682 17 C 6.582837 6.522105 4.279237 4.166690 2.661818 18 H 7.362837 7.279939 4.983471 4.842241 3.662117 19 H 6.798497 6.967365 4.528935 4.758294 3.057648 20 H 6.887779 6.602314 4.769269 4.329286 2.419977 21 C 5.207507 5.566018 2.777181 3.390010 3.478652 22 H 6.158306 6.432156 3.766036 4.186769 4.290503 23 H 4.450967 4.897278 2.162081 2.969349 3.822687 24 H 5.428843 6.050847 3.092095 4.071974 3.812333 25 O 5.333361 4.887162 3.246500 2.439533 2.565340 26 H 6.132102 5.711975 3.988378 3.299508 3.425488 16 17 18 19 20 16 H 0.000000 17 C 2.743856 0.000000 18 H 3.758895 1.096643 0.000000 19 H 2.579347 1.095771 1.771651 0.000000 20 H 3.073704 1.095734 1.776538 1.778617 0.000000 21 C 2.800416 2.527407 2.761580 2.794308 3.485095 22 H 3.797513 2.753628 2.533076 3.121469 3.755119 23 H 3.178488 3.493516 3.765730 3.812962 4.342422 24 H 2.641284 2.791987 3.125337 2.611559 3.803811 25 O 3.303026 2.438576 2.725911 3.393208 2.683424 26 H 4.044068 2.580188 2.457969 3.590784 2.922956 21 22 23 24 25 21 C 0.000000 22 H 1.096330 0.000000 23 H 1.095454 1.768192 0.000000 24 H 1.096216 1.772572 1.778596 0.000000 25 O 2.436107 2.717747 2.692796 3.391121 0.000000 26 H 2.590021 2.461845 2.943885 3.597540 0.957441 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704453 -0.010233 -0.014275 2 6 0 -0.301135 0.605190 0.091700 3 6 0 0.811779 -0.445428 -0.002325 4 6 0 2.198420 0.018758 0.014376 5 6 0 2.514933 1.435667 0.117836 6 1 0 3.583058 1.647108 0.127883 7 1 0 2.023935 1.962215 -0.716056 8 1 0 2.032948 1.832501 1.025441 9 6 0 3.263722 -0.982881 -0.082403 10 1 0 4.264540 -0.554425 -0.066552 11 1 0 3.146190 -1.703786 0.740468 12 1 0 3.114428 -1.565787 -1.003664 13 1 0 0.752796 -1.192333 0.806621 14 1 0 0.702987 -1.037692 -0.926247 15 1 0 -0.192491 1.317916 -0.733317 16 1 0 -0.226356 1.158838 1.033897 17 6 0 -2.752928 1.112671 -0.035238 18 1 0 -3.756383 0.691351 -0.170119 19 1 0 -2.749743 1.677161 0.903940 20 1 0 -2.558957 1.808006 -0.859567 21 6 0 -2.000498 -1.006234 1.118832 22 1 0 -3.001326 -1.433111 0.984446 23 1 0 -1.285808 -1.836376 1.128948 24 1 0 -1.973610 -0.512390 2.097138 25 8 0 -1.686796 -0.695181 -1.276884 26 1 0 -2.560887 -1.062807 -1.409205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9625425 0.7678443 0.7088278 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.6215597900 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.37D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999922 -0.011728 0.002732 -0.003179 Ang= -1.43 deg. 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. 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. Inv3: Mode=1 IEnd= 8875200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1697. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1690 981. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1697. Iteration 1 A^-1*A deviation from orthogonality is 4.90D-15 for 1586 1559. Error on total polarization charges = 0.00742 SCF Done: E(RB3LYP) = -390.108021248 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000729912 -0.001023026 0.000802507 2 6 0.002693666 -0.001974422 0.000938349 3 6 -0.006386173 -0.000414147 -0.001394179 4 6 0.001193487 0.000982984 0.001642983 5 6 -0.000547819 -0.000325833 0.004405459 6 1 -0.000525242 0.000111815 -0.000125906 7 1 -0.001365710 -0.000774642 -0.000036223 8 1 -0.001521226 0.000984365 -0.000172692 9 6 0.002887993 -0.000041660 0.002615001 10 1 0.000244095 -0.000033995 0.000109656 11 1 0.001010300 0.000910498 0.000418176 12 1 0.000957425 -0.000794527 0.000366546 13 1 0.000898859 0.001472146 -0.001984666 14 1 0.001137357 -0.001442905 -0.002623808 15 1 -0.000831003 -0.000912736 0.000258323 16 1 -0.000255457 0.000422918 0.000349797 17 6 0.000623341 0.000318084 -0.000583590 18 1 -0.000285673 -0.000084449 -0.000058867 19 1 0.000236352 0.000098179 -0.000079715 20 1 0.000576239 -0.000215463 -0.000049659 21 6 -0.000913116 -0.000180846 -0.000164092 22 1 -0.000029562 -0.000468484 -0.000047000 23 1 -0.000589615 0.000362262 -0.000734236 24 1 0.000280761 0.000298654 -0.000198751 25 8 -0.000663730 0.000407072 0.010241159 26 1 0.001904364 0.002318158 -0.013894571 ------------------------------------------------------------------- Cartesian Forces: Max 0.013894571 RMS 0.002368326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014087531 RMS 0.001935903 Search for a local minimum. Step number 3 out of a maximum of 138 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= -3.61D-03 DEPred=-4.70D-03 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 8.4853D-01 8.8571D-01 Trust test= 7.68D-01 RLast= 2.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00238 0.00368 0.03295 Eigenvalues --- 0.03485 0.04317 0.04460 0.04810 0.05329 Eigenvalues --- 0.05429 0.05548 0.05574 0.05809 0.06589 Eigenvalues --- 0.06632 0.06648 0.07136 0.07498 0.08239 Eigenvalues --- 0.10344 0.12151 0.13370 0.15292 0.15889 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.16385 0.16976 0.21649 0.23433 Eigenvalues --- 0.25056 0.26269 0.27886 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.30715 0.32150 0.33021 Eigenvalues --- 0.34609 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 0.34813 0.34845 Eigenvalues --- 0.35199 0.46179 RFO step: Lambda=-1.78688221D-03 EMin= 2.35502020D-03 Quartic linear search produced a step of -0.17261. Iteration 1 RMS(Cart)= 0.06166950 RMS(Int)= 0.00105555 Iteration 2 RMS(Cart)= 0.00313519 RMS(Int)= 0.00006071 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00006069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90261 0.00480 0.00273 0.00953 0.01227 2.91488 R2 2.90345 -0.00077 0.00068 -0.00309 -0.00241 2.90105 R3 2.90526 -0.00020 0.00227 -0.00387 -0.00160 2.90366 R4 2.71467 0.00368 0.00748 -0.00026 0.00721 2.72188 R5 2.89764 -0.00044 0.00556 -0.00931 -0.00375 2.89389 R6 2.07047 -0.00023 -0.00095 0.00072 -0.00023 2.07024 R7 2.06996 -0.00011 -0.00136 0.00160 0.00024 2.07021 R8 2.76348 0.00936 0.01379 0.00777 0.02156 2.78503 R9 2.08362 -0.00014 -0.00275 0.00339 0.00064 2.08427 R10 2.08406 0.00032 -0.00197 0.00331 0.00134 2.08540 R11 2.75052 0.00555 0.01141 0.00076 0.01218 2.76270 R12 2.76928 0.00611 0.00862 0.00622 0.01484 2.78412 R13 2.05772 -0.00021 0.00036 -0.00099 -0.00063 2.05708 R14 2.08188 0.00015 -0.00204 0.00306 0.00102 2.08290 R15 2.08173 0.00009 -0.00199 0.00284 0.00085 2.08259 R16 2.05751 0.00010 0.00045 -0.00040 0.00004 2.05756 R17 2.07924 -0.00032 -0.00142 0.00109 -0.00034 2.07891 R18 2.07938 -0.00029 -0.00146 0.00121 -0.00025 2.07913 R19 2.07236 0.00004 -0.00086 0.00119 0.00033 2.07268 R20 2.07071 -0.00023 -0.00073 0.00039 -0.00035 2.07036 R21 2.07064 -0.00045 -0.00067 -0.00021 -0.00088 2.06976 R22 2.07176 0.00002 -0.00095 0.00128 0.00033 2.07209 R23 2.07011 -0.00083 -0.00137 -0.00002 -0.00139 2.06872 R24 2.07155 -0.00044 -0.00082 0.00003 -0.00078 2.07076 R25 1.80930 0.01409 0.01159 0.01393 0.02552 1.83482 A1 1.90877 -0.00014 -0.00011 -0.00000 -0.00009 1.90867 A2 1.96563 0.00035 0.00096 0.00359 0.00455 1.97018 A3 1.81363 0.00098 0.00603 0.00183 0.00785 1.82148 A4 1.93064 -0.00046 -0.00396 -0.00046 -0.00441 1.92623 A5 1.92289 -0.00051 -0.00135 -0.00546 -0.00677 1.91613 A6 1.91906 -0.00015 -0.00120 0.00040 -0.00078 1.91828 A7 1.96530 0.00173 0.00241 0.00501 0.00736 1.97266 A8 1.87473 -0.00073 0.00094 -0.00688 -0.00593 1.86880 A9 1.90099 -0.00012 -0.00327 0.01040 0.00705 1.90805 A10 1.90452 -0.00034 -0.00207 -0.00004 -0.00208 1.90245 A11 1.92784 -0.00039 -0.00055 0.00433 0.00369 1.93153 A12 1.88823 -0.00022 0.00266 -0.01399 -0.01132 1.87692 A13 2.06012 0.00361 -0.00496 0.02637 0.02135 2.08147 A14 1.96094 -0.00137 -0.00485 0.00073 -0.00443 1.95651 A15 1.92595 -0.00159 -0.00273 -0.00599 -0.00896 1.91699 A16 1.83109 -0.00015 0.00240 0.00759 0.01003 1.84112 A17 1.84790 -0.00003 0.00183 0.00654 0.00848 1.85638 A18 1.81891 -0.00086 0.01034 -0.04322 -0.03300 1.78592 A19 2.11298 0.00083 0.00301 -0.00201 0.00099 2.11397 A20 2.06189 0.00181 0.00191 0.00336 0.00526 2.06715 A21 2.10830 -0.00264 -0.00493 -0.00131 -0.00625 2.10205 A22 1.98558 0.00045 -0.00911 0.01767 0.00859 1.99417 A23 1.89078 0.00110 0.00167 0.00166 0.00340 1.89418 A24 1.89030 0.00137 0.00170 0.00375 0.00552 1.89582 A25 1.92981 -0.00057 -0.00167 0.00096 -0.00066 1.92915 A26 1.93011 -0.00048 -0.00181 0.00300 0.00121 1.93132 A27 1.83015 -0.00201 0.01033 -0.03095 -0.02050 1.80965 A28 1.98044 -0.00019 -0.00689 0.00978 0.00295 1.98339 A29 1.89736 0.00159 -0.00043 0.00816 0.00778 1.90513 A30 1.89520 0.00139 -0.00008 0.00670 0.00665 1.90185 A31 1.92317 -0.00072 -0.00025 -0.00251 -0.00270 1.92047 A32 1.92343 -0.00060 -0.00031 -0.00180 -0.00206 1.92137 A33 1.83855 -0.00152 0.00876 -0.02252 -0.01374 1.82481 A34 1.92337 0.00053 -0.00034 0.00315 0.00282 1.92618 A35 1.94209 -0.00012 -0.00313 0.00392 0.00080 1.94289 A36 1.93184 -0.00062 -0.00176 -0.00076 -0.00250 1.92934 A37 1.88178 -0.00016 0.00255 -0.00415 -0.00160 1.88018 A38 1.88941 0.00004 0.00170 -0.00230 -0.00060 1.88881 A39 1.89376 0.00034 0.00117 -0.00016 0.00104 1.89480 A40 1.91527 0.00045 -0.00022 0.00163 0.00141 1.91668 A41 1.95209 -0.00007 -0.00083 0.00103 0.00020 1.95229 A42 1.94032 0.00015 -0.00298 0.00553 0.00256 1.94289 A43 1.87722 -0.00030 0.00108 -0.00395 -0.00287 1.87435 A44 1.88304 -0.00036 0.00210 -0.00543 -0.00332 1.87972 A45 1.89352 0.00010 0.00106 0.00062 0.00169 1.89521 A46 1.86850 0.00319 -0.00283 0.02023 0.01740 1.88590 D1 -3.05588 0.00031 -0.00522 0.08591 0.08073 -2.97515 D2 -0.95866 0.00045 -0.00568 0.08432 0.07864 -0.88002 D3 1.08261 -0.00028 -0.00377 0.06953 0.06574 1.14836 D4 1.07317 0.00076 -0.00071 0.08400 0.08331 1.15648 D5 -3.11279 0.00089 -0.00118 0.08241 0.08122 -3.03157 D6 -1.07152 0.00017 0.00073 0.06762 0.06832 -1.00320 D7 -1.00297 0.00017 -0.00359 0.08056 0.07700 -0.92598 D8 1.09425 0.00030 -0.00406 0.07897 0.07490 1.16916 D9 3.13553 -0.00043 -0.00215 0.06418 0.06201 -3.08565 D10 3.08360 0.00026 0.00196 0.00669 0.00866 3.09226 D11 -1.11308 0.00033 0.00292 0.00609 0.00903 -1.10405 D12 0.99415 0.00026 0.00119 0.00800 0.00919 1.00334 D13 -1.02490 0.00029 0.00043 0.01093 0.01135 -1.01355 D14 1.06160 0.00036 0.00138 0.01034 0.01172 1.07332 D15 -3.11436 0.00029 -0.00035 0.01224 0.01188 -3.10248 D16 1.10058 -0.00055 -0.00446 0.00747 0.00301 1.10359 D17 -3.09610 -0.00047 -0.00351 0.00688 0.00338 -3.09273 D18 -0.98888 -0.00055 -0.00524 0.00879 0.00354 -0.98534 D19 -3.11849 -0.00068 -0.00193 -0.04876 -0.05069 3.11400 D20 -1.03663 -0.00081 -0.00125 -0.05197 -0.05322 -1.08985 D21 1.08301 -0.00062 -0.00253 -0.04654 -0.04909 1.03393 D22 1.02279 -0.00041 0.00043 -0.05099 -0.05057 0.97222 D23 3.10465 -0.00053 0.00111 -0.05420 -0.05309 3.05155 D24 -1.05890 -0.00035 -0.00018 -0.04877 -0.04896 -1.10786 D25 -1.10495 0.00064 0.00539 -0.04409 -0.03869 -1.14364 D26 0.97691 0.00052 0.00607 -0.04730 -0.04122 0.93569 D27 3.09655 0.00070 0.00479 -0.04188 -0.03708 3.05947 D28 -3.09449 -0.00012 0.00805 -0.08601 -0.07796 3.11074 D29 -1.05139 -0.00000 0.01056 -0.08757 -0.07702 -1.12841 D30 1.08095 -0.00102 0.00403 -0.09148 -0.08745 0.99350 D31 3.08666 -0.00059 0.00607 -0.08770 -0.08164 3.00502 D32 -1.06210 0.00096 0.00139 -0.05472 -0.05346 -1.11556 D33 0.95954 -0.00196 0.00950 -0.11177 -0.10215 0.85739 D34 1.00670 -0.00053 0.00477 -0.08220 -0.07744 0.92926 D35 3.14112 0.00102 0.00009 -0.04922 -0.04926 3.09187 D36 -1.12043 -0.00190 0.00820 -0.10627 -0.09795 -1.21837 D37 -1.06695 0.00019 0.00312 -0.06765 -0.06452 -1.13147 D38 1.06748 0.00174 -0.00156 -0.03467 -0.03634 1.03114 D39 3.08911 -0.00118 0.00655 -0.09171 -0.08503 3.00409 D40 0.00055 0.00003 0.00099 -0.01213 -0.01109 -0.01054 D41 -3.13613 -0.00003 0.00018 -0.02136 -0.02116 3.12589 D42 -2.19850 -0.00059 0.00885 -0.03845 -0.02977 -2.22827 D43 0.94801 -0.00065 0.00804 -0.04768 -0.03984 0.90816 D44 2.16700 0.00043 -0.00451 0.00393 -0.00042 2.16658 D45 -0.96968 0.00037 -0.00533 -0.00530 -0.01049 -0.98016 D46 3.13330 0.00002 0.00134 -0.02126 -0.01990 3.11340 D47 -0.99630 0.00041 -0.00559 -0.00665 -0.01220 -1.00850 D48 0.97969 -0.00070 0.00843 -0.04006 -0.03166 0.94803 D49 -0.01334 0.00010 0.00218 -0.01177 -0.00960 -0.02293 D50 2.14025 0.00049 -0.00475 0.00284 -0.00190 2.13835 D51 -2.16694 -0.00062 0.00927 -0.03057 -0.02136 -2.18830 D52 3.13786 0.00004 0.00061 0.00451 0.00512 -3.14020 D53 -0.99895 0.00015 -0.00453 0.01400 0.00946 -0.98950 D54 0.99275 -0.00008 0.00556 -0.00476 0.00082 0.99357 D55 0.00116 -0.00003 -0.00020 -0.00469 -0.00489 -0.00373 D56 2.14754 0.00009 -0.00534 0.00480 -0.00056 2.14698 D57 -2.14394 -0.00015 0.00475 -0.01396 -0.00920 -2.15314 Item Value Threshold Converged? Maximum Force 0.014088 0.000450 NO RMS Force 0.001936 0.000300 NO Maximum Displacement 0.253723 0.001800 NO RMS Displacement 0.061468 0.001200 NO Predicted change in Energy=-1.121743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004723 -0.075444 -0.004674 2 6 0 -0.059178 -0.162941 1.534002 3 6 0 1.318617 -0.075250 2.196663 4 6 0 1.406782 0.030607 3.663985 5 6 0 0.202922 0.066255 4.492697 6 1 0 0.397731 0.117893 5.562440 7 1 0 -0.418427 0.918046 4.171342 8 1 0 -0.416001 -0.813321 4.252258 9 6 0 2.741809 0.093623 4.283929 10 1 0 2.715811 0.169286 5.369798 11 1 0 3.322352 -0.790552 3.981528 12 1 0 3.293629 0.945302 3.858918 13 1 0 1.965424 -0.925790 1.923325 14 1 0 1.876199 0.785317 1.788819 15 1 0 -0.674713 0.675249 1.878562 16 1 0 -0.569353 -1.088139 1.823598 17 6 0 -1.416977 0.068792 -0.565661 18 1 0 -1.387216 0.182955 -1.656115 19 1 0 -2.025976 -0.813312 -0.339109 20 1 0 -1.909569 0.950686 -0.142305 21 6 0 0.711603 -1.281276 -0.642855 22 1 0 0.703860 -1.181611 -1.734791 23 1 0 1.757642 -1.353896 -0.328309 24 1 0 0.204992 -2.219555 -0.390351 25 8 0 0.755214 1.126422 -0.263351 26 1 0 0.852514 1.219325 -1.224932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542486 0.000000 3 C 2.563631 1.531381 0.000000 4 C 3.928878 2.592938 1.473776 0.000000 5 C 4.503966 2.979111 2.556672 1.461955 0.000000 6 H 5.584317 4.063982 3.494824 2.151728 1.088562 7 H 4.313373 2.872830 2.811284 2.091972 1.102221 8 H 4.340846 2.817665 2.789108 2.093041 1.102057 9 C 5.090417 3.933631 2.531931 1.473295 2.547604 10 H 6.024520 4.745974 3.475735 2.154666 2.663557 11 H 5.235251 4.221259 2.777113 2.108209 3.275096 12 H 5.175536 4.227854 2.775841 2.105910 3.275191 13 H 2.878301 2.198300 1.102947 2.063171 3.269899 14 H 2.731291 2.170209 1.103544 2.075135 3.260040 15 H 2.138165 1.095521 2.153555 2.817077 2.823972 16 H 2.167416 1.095507 2.174753 2.922966 3.008841 17 C 1.535168 2.511156 3.890329 5.085763 5.311409 18 H 2.175206 3.472777 4.715093 6.011082 6.352168 19 H 2.186329 2.792816 4.261593 5.340486 5.393327 20 H 2.176327 2.733884 4.116370 5.131528 5.169921 21 C 1.536549 2.565829 3.144173 4.555566 5.333712 22 H 2.169263 3.507838 4.130168 5.577666 6.371005 23 H 2.193605 2.861365 2.864115 4.240090 5.260805 24 H 2.187708 2.828884 3.539893 4.790112 5.391576 25 O 1.440358 2.357152 2.795194 4.129082 4.903975 26 H 1.970839 3.217695 3.687884 5.061796 5.868801 6 7 8 9 10 6 H 0.000000 7 H 1.800421 0.000000 8 H 1.801637 1.733259 0.000000 9 C 2.670184 3.267942 3.285623 0.000000 10 H 2.326639 3.438079 3.467371 1.088812 0.000000 11 H 3.446442 4.116888 3.748213 1.100110 1.793453 12 H 3.460176 3.725280 4.124177 1.100226 1.794111 13 H 4.097572 3.759795 3.332832 2.685969 3.693298 14 H 4.107498 3.310489 3.725367 2.730072 3.729323 15 H 3.877079 2.319800 2.813754 4.218614 4.892891 16 H 4.045826 3.091838 2.448966 4.291106 4.994893 17 C 6.391338 4.915031 4.999242 6.388634 7.233237 18 H 7.436250 5.952996 6.069984 7.234705 8.136244 19 H 6.447463 5.091757 4.865457 6.702745 7.486098 20 H 6.209775 4.564222 4.965346 6.477765 7.237956 21 C 6.368820 5.412067 5.045057 5.503207 6.501767 22 H 7.418356 6.367927 6.102007 6.481084 7.506534 23 H 6.222254 5.490341 5.098876 4.933217 5.975499 24 H 6.398167 5.571556 4.890496 5.799580 6.722357 25 O 5.923240 4.592097 5.052235 5.068628 6.040896 26 H 6.891183 5.552102 5.978327 5.931627 6.932887 11 12 13 14 15 11 H 0.000000 12 H 1.740416 0.000000 13 H 2.468956 3.001939 0.000000 14 H 3.063118 2.513964 1.718703 0.000000 15 H 4.748428 4.443251 3.087985 2.554862 0.000000 16 H 4.459886 4.816642 2.541927 3.080872 1.767388 17 C 6.623945 6.521885 4.315656 4.111204 2.625447 18 H 7.410180 7.273725 5.028111 4.783335 3.639224 19 H 6.875539 7.001025 4.589393 4.723416 2.993291 20 H 6.885558 6.563771 4.775308 4.253073 2.384248 21 C 5.333080 5.647165 2.878144 3.397076 3.479569 22 H 6.299661 6.520755 3.877989 4.202263 4.290071 23 H 4.619564 5.017812 2.301369 3.012062 3.860577 24 H 5.556376 6.132886 3.182145 4.070746 3.781764 25 O 5.318269 4.844529 3.233842 2.363126 2.614582 26 H 6.103027 5.646208 3.968830 3.212319 3.501445 16 17 18 19 20 16 H 0.000000 17 C 2.786668 0.000000 18 H 3.793809 1.096818 0.000000 19 H 2.621943 1.095588 1.770612 0.000000 20 H 3.133331 1.095269 1.775918 1.778756 0.000000 21 C 2.785953 2.521804 2.752400 2.793848 3.478900 22 H 3.780468 2.725496 2.498166 3.087973 3.729975 23 H 3.180602 3.486916 3.743676 3.822055 4.335220 24 H 2.604089 2.810347 3.147910 2.637681 3.818812 25 O 3.318752 2.434828 2.723954 3.391655 2.673313 26 H 4.079171 2.628489 2.505269 3.633456 2.978817 21 22 23 24 25 21 C 0.000000 22 H 1.096502 0.000000 23 H 1.094719 1.765879 0.000000 24 H 1.095801 1.770230 1.778745 0.000000 25 O 2.437813 2.737661 2.676015 3.393292 0.000000 26 H 2.571318 2.458973 2.871351 3.597458 0.970946 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714127 -0.006310 -0.014002 2 6 0 -0.307109 0.598003 0.171386 3 6 0 0.812335 -0.438281 0.036897 4 6 0 2.214582 0.014781 0.015641 5 6 0 2.551459 1.434427 0.107474 6 1 0 3.620188 1.641271 0.109106 7 1 0 2.056021 1.966295 -0.721109 8 1 0 2.073276 1.852033 1.008294 9 6 0 3.277901 -0.999070 -0.094162 10 1 0 4.282459 -0.579162 -0.101420 11 1 0 3.176471 -1.719413 0.731102 12 1 0 3.111006 -1.595290 -1.003648 13 1 0 0.763132 -1.207075 0.826218 14 1 0 0.663821 -1.032977 -0.880758 15 1 0 -0.180657 1.362263 -0.603265 16 1 0 -0.253758 1.100928 1.143166 17 6 0 -2.746877 1.126171 -0.101517 18 1 0 -3.747874 0.716581 -0.283864 19 1 0 -2.786586 1.701881 0.829769 20 1 0 -2.500996 1.807939 -0.922704 21 6 0 -2.093491 -0.990796 1.103071 22 1 0 -3.109952 -1.367226 0.937463 23 1 0 -1.423961 -1.856542 1.128078 24 1 0 -2.073843 -0.505559 2.085384 25 8 0 -1.642175 -0.699067 -1.274773 26 1 0 -2.499389 -1.126955 -1.432355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9546861 0.7585126 0.7000647 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.7701280593 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.42D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 0.002061 0.004197 0.002677 Ang= 0.62 deg. 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. 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. Inv3: Mode=1 IEnd= 8989083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1725. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1698 989. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1725. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1729 987. Error on total polarization charges = 0.00747 SCF Done: E(RB3LYP) = -390.108889220 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715196 -0.000371779 -0.000983470 2 6 0.000286128 0.001024342 0.001485787 3 6 -0.000916828 -0.001308778 0.001294163 4 6 0.000505237 -0.001016527 -0.001313581 5 6 -0.000085601 -0.000466706 0.000088119 6 1 0.000366682 0.000309674 -0.000254584 7 1 -0.000289240 0.000091618 -0.000071774 8 1 -0.000281572 0.000296598 -0.000182811 9 6 0.000458477 0.000256811 -0.000367075 10 1 -0.000584393 0.000038369 0.000008257 11 1 -0.000141117 0.000069391 0.000133811 12 1 0.000012884 -0.000006509 0.000112592 13 1 0.000385178 0.000181778 -0.000466160 14 1 0.000247227 0.000392270 -0.000648057 15 1 -0.000510525 -0.000199792 0.000510375 16 1 0.000055820 0.000164985 -0.000306804 17 6 -0.000297330 0.000168145 -0.000329088 18 1 0.000192953 -0.000043311 0.000238658 19 1 -0.000000565 -0.000099688 0.000173136 20 1 0.000188175 -0.000123564 -0.000012817 21 6 -0.000042006 -0.000303868 0.000085997 22 1 -0.000028132 -0.000057452 -0.000072494 23 1 -0.000043401 0.000199072 0.000749974 24 1 0.000044121 0.000243453 0.000013735 25 8 -0.000169297 0.001179048 0.000400427 26 1 -0.000068070 -0.000617581 -0.000286313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485787 RMS 0.000490785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213334 RMS 0.000466819 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.68D-04 DEPred=-1.12D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 1.4270D+00 1.1716D+00 Trust test= 7.74D-01 RLast= 3.91D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00331 0.00366 0.03072 Eigenvalues --- 0.03505 0.03928 0.04337 0.04791 0.05335 Eigenvalues --- 0.05430 0.05539 0.05566 0.05883 0.06455 Eigenvalues --- 0.06556 0.06636 0.07062 0.07451 0.08329 Eigenvalues --- 0.10591 0.12238 0.13516 0.15364 0.15937 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.16311 0.16513 0.16902 0.21490 0.23696 Eigenvalues --- 0.25047 0.26308 0.27813 0.28519 0.28519 Eigenvalues --- 0.28519 0.28546 0.30644 0.32746 0.33609 Eigenvalues --- 0.34574 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 0.34824 0.34866 Eigenvalues --- 0.35476 0.45322 RFO step: Lambda=-2.77992431D-04 EMin= 2.24146152D-03 Quartic linear search produced a step of -0.10775. Iteration 1 RMS(Cart)= 0.04512654 RMS(Int)= 0.00070288 Iteration 2 RMS(Cart)= 0.00112919 RMS(Int)= 0.00009095 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00009095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91488 0.00004 -0.00132 0.00409 0.00277 2.91765 R2 2.90105 -0.00010 0.00026 -0.00113 -0.00087 2.90018 R3 2.90366 -0.00043 0.00017 -0.00156 -0.00139 2.90227 R4 2.72188 0.00032 -0.00078 0.00070 -0.00008 2.72181 R5 2.89389 -0.00105 0.00040 -0.00376 -0.00335 2.89054 R6 2.07024 0.00030 0.00002 0.00083 0.00086 2.07109 R7 2.07021 -0.00025 -0.00003 -0.00047 -0.00050 2.06971 R8 2.78503 -0.00188 -0.00232 -0.00134 -0.00367 2.78137 R9 2.08427 0.00020 -0.00007 0.00095 0.00089 2.08515 R10 2.08540 0.00067 -0.00014 0.00249 0.00234 2.08774 R11 2.76270 -0.00001 -0.00131 0.00075 -0.00057 2.76213 R12 2.78412 -0.00025 -0.00160 0.00089 -0.00071 2.78342 R13 2.05708 -0.00017 0.00007 -0.00062 -0.00055 2.05654 R14 2.08290 0.00025 -0.00011 0.00126 0.00115 2.08404 R15 2.08259 -0.00004 -0.00009 0.00048 0.00039 2.08298 R16 2.05756 0.00002 -0.00000 0.00007 0.00007 2.05763 R17 2.07891 -0.00016 0.00004 -0.00016 -0.00013 2.07878 R18 2.07913 -0.00004 0.00003 0.00016 0.00019 2.07932 R19 2.07268 -0.00024 -0.00004 -0.00027 -0.00031 2.07238 R20 2.07036 0.00012 0.00004 0.00039 0.00043 2.07079 R21 2.06976 -0.00018 0.00009 -0.00051 -0.00042 2.06934 R22 2.07209 0.00007 -0.00004 0.00047 0.00043 2.07252 R23 2.06872 0.00016 0.00015 0.00005 0.00020 2.06892 R24 2.07076 -0.00023 0.00008 -0.00059 -0.00050 2.07026 R25 1.83482 0.00022 -0.00275 0.00493 0.00218 1.83701 A1 1.90867 0.00050 0.00001 0.00246 0.00247 1.91114 A2 1.97018 -0.00124 -0.00049 -0.00526 -0.00574 1.96444 A3 1.82148 0.00040 -0.00085 0.00242 0.00158 1.82306 A4 1.92623 0.00052 0.00047 0.00126 0.00174 1.92798 A5 1.91613 -0.00048 0.00073 -0.00228 -0.00155 1.91458 A6 1.91828 0.00028 0.00008 0.00140 0.00149 1.91977 A7 1.97266 -0.00221 -0.00079 -0.00484 -0.00565 1.96700 A8 1.86880 0.00103 0.00064 0.00734 0.00798 1.87679 A9 1.90805 0.00037 -0.00076 -0.00383 -0.00462 1.90343 A10 1.90245 0.00088 0.00022 0.00827 0.00849 1.91094 A11 1.93153 0.00051 -0.00040 -0.00195 -0.00238 1.92915 A12 1.87692 -0.00050 0.00122 -0.00464 -0.00341 1.87351 A13 2.08147 -0.00084 -0.00230 0.00754 0.00523 2.08670 A14 1.95651 0.00026 0.00048 0.00136 0.00183 1.95834 A15 1.91699 -0.00009 0.00097 -0.00559 -0.00460 1.91239 A16 1.84112 0.00048 -0.00108 0.00522 0.00412 1.84525 A17 1.85638 0.00056 -0.00091 0.00297 0.00207 1.85845 A18 1.78592 -0.00028 0.00356 -0.01466 -0.01109 1.77483 A19 2.11397 -0.00075 -0.00011 -0.00111 -0.00179 2.11218 A20 2.06715 0.00106 -0.00057 0.00473 0.00358 2.07073 A21 2.10205 -0.00031 0.00067 -0.00334 -0.00324 2.09881 A22 1.99417 -0.00062 -0.00093 0.00014 -0.00078 1.99339 A23 1.89418 0.00016 -0.00037 0.00070 0.00034 1.89452 A24 1.89582 0.00039 -0.00059 0.00409 0.00350 1.89931 A25 1.92915 0.00007 0.00007 -0.00062 -0.00054 1.92861 A26 1.93132 0.00035 -0.00013 0.00401 0.00388 1.93521 A27 1.80965 -0.00032 0.00221 -0.00919 -0.00698 1.80266 A28 1.98339 -0.00093 -0.00032 -0.00380 -0.00411 1.97928 A29 1.90513 0.00015 -0.00084 0.00286 0.00202 1.90716 A30 1.90185 0.00031 -0.00072 0.00352 0.00280 1.90465 A31 1.92047 0.00027 0.00029 0.00036 0.00066 1.92113 A32 1.92137 0.00021 0.00022 0.00042 0.00064 1.92201 A33 1.82481 0.00006 0.00148 -0.00325 -0.00177 1.82304 A34 1.92618 -0.00022 -0.00030 0.00011 -0.00019 1.92599 A35 1.94289 -0.00010 -0.00009 0.00018 0.00009 1.94299 A36 1.92934 -0.00012 0.00027 -0.00119 -0.00092 1.92842 A37 1.88018 0.00019 0.00017 0.00034 0.00052 1.88070 A38 1.88881 0.00016 0.00006 0.00026 0.00032 1.88914 A39 1.89480 0.00010 -0.00011 0.00034 0.00023 1.89502 A40 1.91668 0.00030 -0.00015 0.00330 0.00315 1.91983 A41 1.95229 -0.00086 -0.00002 -0.00395 -0.00397 1.94832 A42 1.94289 -0.00008 -0.00028 0.00012 -0.00016 1.94273 A43 1.87435 0.00043 0.00031 0.00175 0.00206 1.87641 A44 1.87972 0.00000 0.00036 -0.00057 -0.00022 1.87950 A45 1.89521 0.00026 -0.00018 -0.00051 -0.00069 1.89451 A46 1.88590 -0.00109 -0.00187 -0.00266 -0.00454 1.88136 D1 -2.97515 -0.00045 -0.00870 -0.04263 -0.05132 -3.02647 D2 -0.88002 0.00000 -0.00847 -0.03037 -0.03884 -0.91886 D3 1.14836 0.00017 -0.00708 -0.03383 -0.04093 1.10743 D4 1.15648 -0.00063 -0.00898 -0.04241 -0.05138 1.10511 D5 -3.03157 -0.00017 -0.00875 -0.03014 -0.03889 -3.07046 D6 -1.00320 -0.00001 -0.00736 -0.03361 -0.04098 -1.04417 D7 -0.92598 -0.00056 -0.00830 -0.04283 -0.05112 -0.97710 D8 1.16916 -0.00011 -0.00807 -0.03057 -0.03864 1.13052 D9 -3.08565 0.00006 -0.00668 -0.03404 -0.04073 -3.12638 D10 3.09226 0.00046 -0.00093 0.01288 0.01194 3.10421 D11 -1.10405 0.00050 -0.00097 0.01350 0.01253 -1.09152 D12 1.00334 0.00047 -0.00099 0.01325 0.01225 1.01559 D13 -1.01355 -0.00040 -0.00122 0.00879 0.00757 -1.00598 D14 1.07332 -0.00037 -0.00126 0.00942 0.00815 1.08148 D15 -3.10248 -0.00039 -0.00128 0.00916 0.00788 -3.09460 D16 1.10359 -0.00003 -0.00032 0.00987 0.00955 1.11313 D17 -3.09273 0.00001 -0.00036 0.01049 0.01013 -3.08260 D18 -0.98534 -0.00002 -0.00038 0.01024 0.00986 -0.97548 D19 3.11400 0.00015 0.00546 0.01145 0.01691 3.13091 D20 -1.08985 0.00033 0.00573 0.01330 0.01904 -1.07081 D21 1.03393 0.00000 0.00529 0.00995 0.01524 1.04916 D22 0.97222 -0.00000 0.00545 0.01106 0.01651 0.98873 D23 3.05155 0.00018 0.00572 0.01292 0.01864 3.07019 D24 -1.10786 -0.00015 0.00528 0.00956 0.01484 -1.09302 D25 -1.14364 0.00008 0.00417 0.01217 0.01634 -1.12730 D26 0.93569 0.00026 0.00444 0.01403 0.01846 0.95416 D27 3.05947 -0.00007 0.00400 0.01067 0.01466 3.07413 D28 3.11074 -0.00070 0.00840 -0.05754 -0.04914 3.06160 D29 -1.12841 -0.00013 0.00830 -0.05446 -0.04616 -1.17457 D30 0.99350 0.00039 0.00942 -0.05345 -0.04403 0.94947 D31 3.00502 0.00036 0.00880 -0.01451 -0.00572 2.99930 D32 -1.11556 0.00058 0.00576 0.00081 0.00657 -1.10899 D33 0.85739 0.00033 0.01101 -0.01960 -0.00860 0.84879 D34 0.92926 -0.00014 0.00834 -0.02627 -0.01793 0.91133 D35 3.09187 0.00008 0.00531 -0.01095 -0.00564 3.08623 D36 -1.21837 -0.00017 0.01055 -0.03136 -0.02081 -1.23918 D37 -1.13147 -0.00037 0.00695 -0.02449 -0.01754 -1.14901 D38 1.03114 -0.00016 0.00392 -0.00918 -0.00525 1.02589 D39 3.00409 -0.00040 0.00916 -0.02959 -0.02042 2.98366 D40 -0.01054 -0.00001 0.00120 -0.04818 -0.04703 -0.05757 D41 3.12589 0.00018 0.00228 0.01382 0.01615 -3.14114 D42 -2.22827 -0.00017 0.00321 -0.06062 -0.05746 -2.28573 D43 0.90816 0.00003 0.00429 0.00137 0.00572 0.91388 D44 2.16658 -0.00027 0.00005 -0.04757 -0.04757 2.11901 D45 -0.98016 -0.00007 0.00113 0.01443 0.01560 -0.96456 D46 3.11340 0.00029 0.00214 0.03204 0.03411 -3.13568 D47 -1.00850 0.00006 0.00131 0.03187 0.03311 -0.97539 D48 0.94803 -0.00004 0.00341 0.02353 0.02687 0.97490 D49 -0.02293 0.00009 0.00103 -0.03121 -0.03010 -0.05303 D50 2.13835 -0.00014 0.00020 -0.03138 -0.03110 2.10725 D51 -2.18830 -0.00024 0.00230 -0.03972 -0.03734 -2.22564 D52 -3.14020 -0.00011 -0.00055 -0.04040 -0.04097 3.10201 D53 -0.98950 -0.00029 -0.00102 -0.04045 -0.04149 -1.03099 D54 0.99357 0.00002 -0.00009 -0.04093 -0.04103 0.95254 D55 -0.00373 0.00008 0.00053 0.02116 0.02171 0.01798 D56 2.14698 -0.00010 0.00006 0.02111 0.02119 2.16817 D57 -2.15314 0.00022 0.00099 0.02064 0.02165 -2.13149 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.130142 0.001800 NO RMS Displacement 0.045226 0.001200 NO Predicted change in Energy=-1.560583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007377 -0.062928 -0.000216 2 6 0 -0.075743 -0.164328 1.538885 3 6 0 1.304044 -0.103880 2.196325 4 6 0 1.406639 -0.005639 3.661290 5 6 0 0.210839 0.107072 4.494234 6 1 0 0.414944 0.178621 5.560797 7 1 0 -0.373223 0.978263 4.153459 8 1 0 -0.454812 -0.744453 4.277901 9 6 0 2.745264 0.051866 4.273068 10 1 0 2.721479 0.162854 5.355985 11 1 0 3.309086 -0.851900 3.998464 12 1 0 3.313462 0.878186 3.820230 13 1 0 1.940854 -0.957800 1.908545 14 1 0 1.873249 0.748683 1.784389 15 1 0 -0.688683 0.670311 1.897835 16 1 0 -0.591971 -1.090362 1.813708 17 6 0 -1.428692 0.035074 -0.570816 18 1 0 -1.395058 0.146087 -1.661320 19 1 0 -2.011945 -0.864552 -0.344317 20 1 0 -1.950131 0.903048 -0.153864 21 6 0 0.746160 -1.240898 -0.635272 22 1 0 0.760164 -1.132621 -1.726557 23 1 0 1.785907 -1.285248 -0.295276 24 1 0 0.262119 -2.195538 -0.401691 25 8 0 0.701192 1.166240 -0.248391 26 1 0 0.836645 1.242514 -1.207982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543952 0.000000 3 C 2.558573 1.529606 0.000000 4 C 3.925475 2.593693 1.471835 0.000000 5 C 4.502955 2.981589 2.553426 1.461656 0.000000 6 H 5.582255 4.066223 3.491415 2.150707 1.088272 7 H 4.297783 2.868799 2.795466 2.092415 1.102828 8 H 4.355108 2.825323 2.799440 2.095484 1.102263 9 C 5.084405 3.934537 2.532634 1.472921 2.544656 10 H 6.015524 4.743602 3.473287 2.151554 2.655004 11 H 5.254603 4.240207 2.797755 2.109300 3.280937 12 H 5.148736 4.216407 2.763926 2.107697 3.267288 13 H 2.870500 2.198389 1.103415 2.064973 3.288266 14 H 2.716668 2.166202 1.104785 2.075930 3.243229 15 H 2.145790 1.095975 2.158571 2.820826 2.804936 16 H 2.165107 1.095244 2.171270 2.929953 3.043612 17 C 1.534707 2.514174 3.891558 5.094260 5.324282 18 H 2.174537 3.475379 4.714770 6.016868 6.361703 19 H 2.186161 2.790276 4.246088 5.335666 5.412614 20 H 2.175089 2.741901 4.138472 5.162269 5.187310 21 C 1.535815 2.561540 3.101933 4.519131 5.330612 22 H 2.171086 3.507056 4.091835 5.542284 6.366854 23 H 2.190205 2.843651 2.799268 4.175603 5.230564 24 H 2.186740 2.829452 3.494328 4.755355 5.410612 25 O 1.440318 2.359744 2.820154 4.142048 4.884135 26 H 1.968566 3.218219 3.690603 5.058912 5.847746 6 7 8 9 10 6 H 0.000000 7 H 1.800343 0.000000 8 H 1.803985 1.729131 0.000000 9 C 2.665465 3.255377 3.297670 0.000000 10 H 2.315665 3.418792 3.474809 1.088849 0.000000 11 H 3.446580 4.114962 3.775785 1.100043 1.793842 12 H 3.452590 3.703067 4.128233 1.100326 1.794627 13 H 4.118107 3.760709 3.376178 2.693969 3.708111 14 H 4.088140 3.272895 3.723832 2.727543 3.717390 15 H 3.857078 2.298302 2.778663 4.220925 4.883188 16 H 4.082264 3.130735 2.492131 4.300032 5.009714 17 C 6.404396 4.931774 5.006612 6.394170 7.236520 18 H 7.445545 5.962241 6.078772 7.236581 8.135645 19 H 6.469032 5.129461 4.878933 6.692616 7.480262 20 H 6.227016 4.587519 4.958910 6.509146 7.261561 21 C 6.365219 5.395335 5.082132 5.455223 6.462783 22 H 7.412426 6.349408 6.138433 6.429552 7.462400 23 H 6.189996 5.438435 5.121253 4.855720 5.908388 24 H 6.419599 5.588029 4.951588 5.750670 6.690389 25 O 5.899491 4.534974 5.047218 5.085632 6.041305 26 H 6.864844 5.502605 5.975853 5.924727 6.914039 11 12 13 14 15 11 H 0.000000 12 H 1.739249 0.000000 13 H 2.500207 2.984869 0.000000 14 H 3.086361 2.497126 1.712328 0.000000 15 H 4.765703 4.444771 3.092786 2.565640 0.000000 16 H 4.477529 4.811832 2.538064 3.075753 1.765333 17 C 6.641655 6.517681 4.299636 4.118136 2.654313 18 H 7.426850 7.263162 5.009073 4.787260 3.666246 19 H 6.868280 6.981444 4.550682 4.714727 3.022262 20 H 6.926835 6.595412 4.780801 4.289393 2.419687 21 C 5.309559 5.561750 2.824614 3.329192 3.482546 22 H 6.273091 6.428804 3.826037 4.135819 4.299527 23 H 4.576469 4.894003 2.233396 2.910242 3.841555 24 H 5.518219 6.048397 3.112449 4.005386 3.795383 25 O 5.376781 4.843615 3.271189 2.383331 2.604608 26 H 6.132424 5.616964 3.971574 3.205106 3.507156 16 17 18 19 20 16 H 0.000000 17 C 2.766345 0.000000 18 H 3.774861 1.096656 0.000000 19 H 2.593142 1.095816 1.770999 0.000000 20 H 3.112816 1.095047 1.775815 1.778905 0.000000 21 C 2.794773 2.522348 2.749784 2.798828 3.478253 22 H 3.789924 2.736848 2.506857 3.109186 3.736711 23 H 3.184352 3.486090 3.746109 3.821396 4.332046 24 H 2.618945 2.804117 3.133066 2.635561 3.815325 25 O 3.319153 2.433085 2.726049 3.390344 2.666030 26 H 4.076011 2.644928 2.527482 3.646931 2.998753 21 22 23 24 25 21 C 0.000000 22 H 1.096732 0.000000 23 H 1.094823 1.767486 0.000000 24 H 1.095534 1.770060 1.778168 0.000000 25 O 2.438445 2.733718 2.681157 3.393794 0.000000 26 H 2.550199 2.432289 2.850212 3.577762 0.972102 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713242 -0.004469 -0.017085 2 6 0 -0.309291 0.602923 0.192159 3 6 0 0.808518 -0.431579 0.050726 4 6 0 2.211764 0.012391 0.041172 5 6 0 2.552768 1.432770 0.092920 6 1 0 3.621708 1.636122 0.074210 7 1 0 2.047370 1.945548 -0.742460 8 1 0 2.083567 1.878884 0.985006 9 6 0 3.271959 -1.000768 -0.096641 10 1 0 4.273939 -0.576127 -0.132798 11 1 0 3.196511 -1.720271 0.732044 12 1 0 3.082256 -1.600681 -0.999323 13 1 0 0.748935 -1.218033 0.822389 14 1 0 0.657993 -1.014823 -0.875404 15 1 0 -0.175327 1.390837 -0.557778 16 1 0 -0.269081 1.079660 1.177382 17 6 0 -2.760867 1.117032 -0.023561 18 1 0 -3.759895 0.704644 -0.209396 19 1 0 -2.789355 1.641299 0.938283 20 1 0 -2.538528 1.844723 -0.811062 21 6 0 -2.062592 -1.059498 1.042914 22 1 0 -3.069600 -1.454280 0.861526 23 1 0 -1.367450 -1.904871 1.015338 24 1 0 -2.049809 -0.630557 2.050903 25 8 0 -1.649590 -0.616846 -1.319183 26 1 0 -2.490606 -1.080114 -1.471026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9558906 0.7601371 0.7011563 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.9841809229 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.44D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999860 -0.016629 -0.001218 -0.000993 Ang= -1.91 deg. 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. 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. Inv3: Mode=1 IEnd= 9061932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1571 351. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1636 335. Error on total polarization charges = 0.00746 SCF Done: E(RB3LYP) = -390.108871003 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115849 -0.000242540 0.000054631 2 6 -0.000417568 -0.000372535 0.000531334 3 6 0.000765732 -0.003158516 0.000384678 4 6 0.000089350 0.007926290 -0.001932055 5 6 -0.001094572 -0.002846539 -0.000026016 6 1 0.000143983 -0.000079431 -0.000060600 7 1 0.000584487 0.000161176 -0.000133584 8 1 -0.000160724 0.000179778 0.000422792 9 6 0.000837811 -0.001912158 -0.000065700 10 1 -0.000209691 -0.000238167 0.000005968 11 1 0.000044859 -0.000243304 0.000277340 12 1 -0.000501237 -0.000121882 0.000006999 13 1 -0.000252193 0.000019745 -0.000185837 14 1 -0.000114213 0.000765208 0.000550873 15 1 0.000069327 -0.000009874 -0.000251186 16 1 -0.000068476 -0.000110050 -0.000106351 17 6 -0.000449543 -0.000076161 -0.000155238 18 1 0.000163888 0.000024456 0.000226218 19 1 0.000066206 0.000017075 0.000076468 20 1 0.000076702 -0.000031463 0.000081993 21 6 0.000316272 -0.000240107 -0.000005771 22 1 -0.000100171 0.000053870 0.000089394 23 1 -0.000085055 -0.000055539 -0.000098512 24 1 -0.000030682 0.000111118 0.000064287 25 8 0.000482866 0.000707459 -0.000531988 26 1 -0.000041510 -0.000227908 0.000779862 ------------------------------------------------------------------- Cartesian Forces: Max 0.007926290 RMS 0.001109957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331127 RMS 0.000353888 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= 1.82D-05 DEPred=-1.56D-04 R=-1.17D-01 Trust test=-1.17D-01 RLast= 2.25D-01 DXMaxT set to 5.86D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00134 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00293 0.00345 0.01192 0.02839 Eigenvalues --- 0.03672 0.04068 0.04348 0.04783 0.05349 Eigenvalues --- 0.05432 0.05544 0.05552 0.05898 0.06419 Eigenvalues --- 0.06575 0.06617 0.07090 0.07389 0.08284 Eigenvalues --- 0.10556 0.12190 0.13728 0.14814 0.15512 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16093 Eigenvalues --- 0.16376 0.16662 0.17030 0.21092 0.23180 Eigenvalues --- 0.24499 0.26279 0.27865 0.28250 0.28519 Eigenvalues --- 0.28519 0.28542 0.30445 0.32345 0.33572 Eigenvalues --- 0.34428 0.34698 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34849 0.34891 Eigenvalues --- 0.35294 0.44079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.45327995D-04. DidBck=T Rises=T En-DIIS coefs: 0.48596 0.51404 Iteration 1 RMS(Cart)= 0.05654611 RMS(Int)= 0.00129208 Iteration 2 RMS(Cart)= 0.00198921 RMS(Int)= 0.00015100 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00015099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91765 -0.00057 -0.00142 0.00719 0.00576 2.92341 R2 2.90018 0.00005 0.00045 -0.00196 -0.00152 2.89866 R3 2.90227 0.00012 0.00071 -0.00252 -0.00181 2.90046 R4 2.72181 0.00059 0.00004 0.00323 0.00327 2.72507 R5 2.89054 -0.00018 0.00172 -0.00669 -0.00497 2.88557 R6 2.07109 -0.00013 -0.00044 0.00128 0.00084 2.07194 R7 2.06971 0.00010 0.00026 -0.00095 -0.00069 2.06902 R8 2.78137 -0.00133 0.00188 -0.00240 -0.00052 2.78085 R9 2.08515 -0.00011 -0.00045 0.00130 0.00085 2.08600 R10 2.08774 0.00033 -0.00121 0.00474 0.00353 2.09127 R11 2.76213 0.00034 0.00029 0.00361 0.00390 2.76603 R12 2.78342 0.00015 0.00036 0.00329 0.00365 2.78707 R13 2.05654 -0.00004 0.00028 -0.00116 -0.00087 2.05566 R14 2.08404 -0.00014 -0.00059 0.00190 0.00132 2.08536 R15 2.08298 -0.00012 -0.00020 0.00048 0.00028 2.08326 R16 2.05763 -0.00002 -0.00004 0.00018 0.00014 2.05777 R17 2.07878 0.00016 0.00006 -0.00035 -0.00028 2.07850 R18 2.07932 -0.00035 -0.00010 -0.00031 -0.00041 2.07891 R19 2.07238 -0.00022 0.00016 -0.00089 -0.00073 2.07165 R20 2.07079 -0.00004 -0.00022 0.00058 0.00036 2.07115 R21 2.06934 -0.00003 0.00022 -0.00110 -0.00089 2.06845 R22 2.07252 -0.00008 -0.00022 0.00065 0.00042 2.07295 R23 2.06892 -0.00011 -0.00010 -0.00021 -0.00031 2.06861 R24 2.07026 -0.00007 0.00026 -0.00131 -0.00105 2.06921 R25 1.83701 -0.00079 -0.00112 0.01031 0.00919 1.84619 A1 1.91114 -0.00015 -0.00127 0.00400 0.00273 1.91387 A2 1.96444 0.00012 0.00295 -0.00989 -0.00694 1.95749 A3 1.82306 -0.00013 -0.00081 0.00482 0.00402 1.82708 A4 1.92798 -0.00000 -0.00090 0.00215 0.00126 1.92923 A5 1.91458 0.00017 0.00080 -0.00377 -0.00297 1.91160 A6 1.91977 -0.00000 -0.00077 0.00277 0.00201 1.92179 A7 1.96700 -0.00058 0.00291 -0.01028 -0.00739 1.95962 A8 1.87679 0.00001 -0.00410 0.01283 0.00873 1.88552 A9 1.90343 0.00014 0.00237 -0.00692 -0.00456 1.89887 A10 1.91094 0.00017 -0.00436 0.01498 0.01062 1.92156 A11 1.92915 0.00032 0.00122 -0.00237 -0.00117 1.92798 A12 1.87351 -0.00004 0.00175 -0.00781 -0.00605 1.86746 A13 2.08670 -0.00063 -0.00269 0.01139 0.00865 2.09535 A14 1.95834 -0.00018 -0.00094 0.00197 0.00090 1.95925 A15 1.91239 0.00049 0.00237 -0.01042 -0.00807 1.90432 A16 1.84525 0.00064 -0.00212 0.01234 0.01016 1.85540 A17 1.85845 -0.00038 -0.00106 0.00330 0.00227 1.86072 A18 1.77483 0.00016 0.00570 -0.02402 -0.01835 1.75648 A19 2.11218 -0.00022 0.00092 -0.00142 -0.00139 2.11079 A20 2.07073 0.00021 -0.00184 0.01027 0.00752 2.07826 A21 2.09881 0.00006 0.00166 -0.00591 -0.00513 2.09368 A22 1.99339 -0.00029 0.00040 -0.00185 -0.00147 1.99193 A23 1.89452 -0.00083 -0.00017 -0.00069 -0.00086 1.89366 A24 1.89931 0.00089 -0.00180 0.01053 0.00872 1.90804 A25 1.92861 0.00030 0.00028 -0.00152 -0.00124 1.92737 A26 1.93521 -0.00023 -0.00200 0.00711 0.00509 1.94029 A27 1.80266 0.00021 0.00359 -0.01481 -0.01121 1.79145 A28 1.97928 -0.00031 0.00211 -0.00900 -0.00688 1.97239 A29 1.90716 0.00026 -0.00104 0.00604 0.00500 1.91215 A30 1.90465 -0.00042 -0.00144 0.00581 0.00437 1.90903 A31 1.92113 -0.00013 -0.00034 -0.00001 -0.00034 1.92079 A32 1.92201 0.00035 -0.00033 0.00148 0.00115 1.92316 A33 1.82304 0.00029 0.00091 -0.00376 -0.00286 1.82018 A34 1.92599 -0.00019 0.00010 -0.00031 -0.00021 1.92578 A35 1.94299 -0.00005 -0.00005 -0.00018 -0.00023 1.94275 A36 1.92842 -0.00010 0.00047 -0.00278 -0.00231 1.92611 A37 1.88070 0.00016 -0.00027 0.00150 0.00124 1.88194 A38 1.88914 0.00014 -0.00017 0.00102 0.00086 1.88999 A39 1.89502 0.00006 -0.00012 0.00091 0.00079 1.89581 A40 1.91983 -0.00016 -0.00162 0.00569 0.00408 1.92390 A41 1.94832 0.00020 0.00204 -0.00705 -0.00501 1.94331 A42 1.94273 -0.00017 0.00008 -0.00065 -0.00057 1.94216 A43 1.87641 0.00002 -0.00106 0.00367 0.00261 1.87902 A44 1.87950 0.00011 0.00011 -0.00072 -0.00061 1.87889 A45 1.89451 0.00001 0.00036 -0.00065 -0.00030 1.89421 A46 1.88136 -0.00020 0.00233 -0.00559 -0.00326 1.87810 D1 -3.02647 0.00012 0.02638 -0.05831 -0.03192 -3.05840 D2 -0.91886 -0.00003 0.01996 -0.03731 -0.01734 -0.93620 D3 1.10743 0.00000 0.02104 -0.04321 -0.02218 1.08525 D4 1.10511 0.00015 0.02641 -0.05711 -0.03070 1.07441 D5 -3.07046 0.00001 0.01999 -0.03611 -0.01612 -3.08658 D6 -1.04417 0.00004 0.02107 -0.04201 -0.02095 -1.06513 D7 -0.97710 0.00018 0.02628 -0.05822 -0.03193 -1.00902 D8 1.13052 0.00003 0.01986 -0.03722 -0.01735 1.11317 D9 -3.12638 0.00006 0.02093 -0.04311 -0.02218 3.13462 D10 3.10421 -0.00009 -0.00614 0.01980 0.01366 3.11787 D11 -1.09152 -0.00005 -0.00644 0.02136 0.01492 -1.07660 D12 1.01559 -0.00008 -0.00630 0.02050 0.01421 1.02980 D13 -1.00598 -0.00005 -0.00389 0.01151 0.00762 -0.99836 D14 1.08148 -0.00001 -0.00419 0.01307 0.00888 1.09035 D15 -3.09460 -0.00004 -0.00405 0.01221 0.00816 -3.08644 D16 1.11313 0.00005 -0.00491 0.01390 0.00899 1.12212 D17 -3.08260 0.00009 -0.00521 0.01546 0.01025 -3.07234 D18 -0.97548 0.00007 -0.00507 0.01460 0.00953 -0.96595 D19 3.13091 -0.00007 -0.00869 0.01312 0.00443 3.13534 D20 -1.07081 -0.00002 -0.00978 0.01695 0.00716 -1.06365 D21 1.04916 0.00001 -0.00783 0.01072 0.00289 1.05205 D22 0.98873 0.00005 -0.00849 0.01339 0.00490 0.99363 D23 3.07019 0.00009 -0.00958 0.01722 0.00763 3.07782 D24 -1.09302 0.00012 -0.00763 0.01099 0.00336 -1.08966 D25 -1.12730 -0.00016 -0.00840 0.01487 0.00647 -1.12083 D26 0.95416 -0.00012 -0.00949 0.01870 0.00921 0.96336 D27 3.07413 -0.00009 -0.00754 0.01247 0.00494 3.07907 D28 3.06160 -0.00001 0.02526 -0.10521 -0.07995 2.98166 D29 -1.17457 -0.00017 0.02373 -0.09976 -0.07604 -1.25060 D30 0.94947 -0.00007 0.02263 -0.09773 -0.07510 0.87437 D31 2.99930 -0.00036 0.00294 -0.02943 -0.02650 2.97280 D32 -1.10899 -0.00017 -0.00338 0.00052 -0.00287 -1.11186 D33 0.84879 0.00022 0.00442 -0.03362 -0.02918 0.81961 D34 0.91133 -0.00011 0.00922 -0.04920 -0.03999 0.87134 D35 3.08623 0.00008 0.00290 -0.01925 -0.01637 3.06986 D36 -1.23918 0.00047 0.01070 -0.05339 -0.04267 -1.28185 D37 -1.14901 -0.00035 0.00902 -0.04739 -0.03838 -1.18739 D38 1.02589 -0.00016 0.00270 -0.01745 -0.01476 1.01113 D39 2.98366 0.00022 0.01050 -0.05158 -0.04106 2.94260 D40 -0.05757 0.00039 0.02417 -0.02303 0.00134 -0.05623 D41 -3.14114 -0.00080 -0.00830 -0.08094 -0.08937 3.05267 D42 -2.28573 0.00054 0.02954 -0.04634 -0.01668 -2.30242 D43 0.91388 -0.00065 -0.00294 -0.10425 -0.10740 0.80648 D44 2.11901 0.00025 0.02445 -0.02582 -0.00119 2.11782 D45 -0.96456 -0.00094 -0.00802 -0.08373 -0.09190 -1.05646 D46 -3.13568 -0.00047 -0.01753 -0.03754 -0.05484 3.09266 D47 -0.97539 -0.00093 -0.01702 -0.04135 -0.05814 -1.03353 D48 0.97490 -0.00065 -0.01381 -0.05375 -0.06735 0.90755 D49 -0.05303 0.00074 0.01547 0.02183 0.03708 -0.01595 D50 2.10725 0.00029 0.01599 0.01802 0.03379 2.14104 D51 -2.22564 0.00056 0.01919 0.00562 0.02458 -2.20106 D52 3.10201 0.00063 0.02106 0.01431 0.03542 3.13743 D53 -1.03099 0.00044 0.02133 0.01249 0.03386 -0.99713 D54 0.95254 0.00070 0.02109 0.01435 0.03550 0.98804 D55 0.01798 -0.00054 -0.01116 -0.04329 -0.05451 -0.03653 D56 2.16817 -0.00073 -0.01089 -0.04511 -0.05607 2.11210 D57 -2.13149 -0.00047 -0.01113 -0.04325 -0.05443 -2.18592 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.199151 0.001800 NO RMS Displacement 0.056318 0.001200 NO Predicted change in Energy=-2.978375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022951 -0.053299 0.001367 2 6 0 -0.093074 -0.162888 1.542889 3 6 0 1.287297 -0.090633 2.191746 4 6 0 1.409158 0.036523 3.652730 5 6 0 0.221565 0.165983 4.498509 6 1 0 0.436600 0.204330 5.564163 7 1 0 -0.334997 1.065902 4.185220 8 1 0 -0.483936 -0.647938 4.263749 9 6 0 2.749268 -0.009586 4.266869 10 1 0 2.724935 0.097766 5.350214 11 1 0 3.247971 -0.950672 3.992242 12 1 0 3.381832 0.772800 3.821924 13 1 0 1.931489 -0.938083 1.899584 14 1 0 1.850267 0.754852 1.752541 15 1 0 -0.726307 0.652245 1.912637 16 1 0 -0.591852 -1.100931 1.807560 17 6 0 -1.442593 -0.012783 -0.578151 18 1 0 -1.406066 0.089210 -1.669055 19 1 0 -1.994251 -0.930751 -0.345261 20 1 0 -1.995578 0.839954 -0.171767 21 6 0 0.781580 -1.200813 -0.624518 22 1 0 0.805730 -1.095852 -1.716173 23 1 0 1.816583 -1.202469 -0.268085 24 1 0 0.332673 -2.172629 -0.394229 25 8 0 0.634770 1.205946 -0.246026 26 1 0 0.834296 1.252486 -1.201265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547002 0.000000 3 C 2.552627 1.526977 0.000000 4 C 3.923194 2.597671 1.471561 0.000000 5 C 4.509119 2.990459 2.553976 1.463721 0.000000 6 H 5.587689 4.072598 3.490543 2.151188 1.087810 7 H 4.342190 2.924101 2.818395 2.094097 1.103524 8 H 4.328280 2.791259 2.782275 2.103719 1.102412 9 C 5.087398 3.939857 2.539698 1.474852 2.544360 10 H 6.015303 4.743927 3.475373 2.148598 2.645169 11 H 5.237490 4.216932 2.797445 2.114487 3.265327 12 H 5.183787 4.259634 2.791071 2.112386 3.288356 13 H 2.864596 2.197046 1.103863 2.072729 3.301093 14 H 2.688617 2.159345 1.106653 2.078772 3.246502 15 H 2.155331 1.096421 2.164340 2.822631 2.796720 16 H 2.164143 1.094877 2.167833 2.949998 3.083492 17 C 1.533905 2.518440 3.889818 5.102476 5.345451 18 H 2.173390 3.479092 4.710873 6.020768 6.379178 19 H 2.185428 2.787329 4.232111 5.338796 5.438270 20 H 2.172356 2.750501 4.150838 5.183098 5.213582 21 C 1.534859 2.557334 3.069135 4.496632 5.331712 22 H 2.173378 3.507100 4.063767 5.520101 6.368339 23 H 2.185654 2.829690 2.750835 4.132056 5.209335 24 H 2.185068 2.823605 3.454458 4.734664 5.424051 25 O 1.442047 2.367209 2.837189 4.143371 4.874718 26 H 1.971362 3.223922 3.677186 5.036893 5.834668 6 7 8 9 10 6 H 0.000000 7 H 1.799765 0.000000 8 H 1.806883 1.722092 0.000000 9 C 2.660295 3.267420 3.295620 0.000000 10 H 2.300784 3.414335 3.468909 1.088923 0.000000 11 H 3.421808 4.116002 3.753996 1.099894 1.793565 12 H 3.468854 3.746026 4.142206 1.100110 1.795232 13 H 4.119338 3.791708 3.392305 2.671125 3.689090 14 H 4.102438 3.284823 3.704388 2.777484 3.760327 15 H 3.858319 2.342834 2.697582 4.249712 4.902597 16 H 4.107735 3.227136 2.499942 4.289792 4.998834 17 C 6.427015 5.007996 4.976589 6.406709 7.247483 18 H 7.465127 6.031057 6.049121 7.246499 8.144653 19 H 6.489896 5.221591 4.858396 6.679915 7.467731 20 H 6.262620 4.668182 4.916573 6.552616 7.302490 21 C 6.355565 5.433077 5.079601 5.405227 6.415634 22 H 7.404730 6.387557 6.133786 6.383894 7.419023 23 H 6.156181 5.441207 5.112476 4.781075 5.837894 24 H 6.415853 5.648470 4.968731 5.678426 6.623914 25 O 5.899221 4.538282 5.002645 5.129799 6.075752 26 H 6.857683 5.515095 5.934284 5.929623 6.915907 11 12 13 14 15 11 H 0.000000 12 H 1.737032 0.000000 13 H 2.472348 2.953982 0.000000 14 H 3.143032 2.574561 1.701249 0.000000 15 H 4.763295 4.531745 3.097287 2.583581 0.000000 16 H 4.420368 4.833083 2.530264 3.067719 1.761461 17 C 6.615853 6.576692 4.287164 4.106618 2.675696 18 H 7.402141 7.317247 4.992973 4.770125 3.688847 19 H 6.804060 7.012118 4.522258 4.692798 3.035072 20 H 6.931098 6.698554 4.782652 4.301247 2.447657 21 C 5.240241 5.516095 2.786110 3.258393 3.484924 22 H 6.210606 6.387385 3.790240 4.067940 4.309436 23 H 4.501407 4.804151 2.186754 2.813392 3.829073 24 H 5.406780 5.979036 3.056451 3.934699 3.797759 25 O 5.426116 4.927695 3.298785 2.382265 2.611310 26 H 6.136143 5.652651 3.951922 3.163037 3.534424 16 17 18 19 20 16 H 0.000000 17 C 2.756708 0.000000 18 H 3.763805 1.096270 0.000000 19 H 2.574942 1.096006 1.771641 0.000000 20 H 3.107284 1.094577 1.775672 1.779184 0.000000 21 C 2.794869 2.522005 2.746090 2.802884 3.475963 22 H 3.790772 2.742825 2.509708 3.121947 3.738965 23 H 3.181065 3.483349 3.743877 3.821289 4.325892 24 H 2.617471 2.801844 3.124789 2.638036 3.813908 25 O 3.323176 2.431264 2.727109 3.389259 2.656727 26 H 4.077437 2.678320 2.567345 3.674227 3.039446 21 22 23 24 25 21 C 0.000000 22 H 1.096955 0.000000 23 H 1.094659 1.769223 0.000000 24 H 1.094978 1.769398 1.777389 0.000000 25 O 2.440758 2.736574 2.682841 3.395290 0.000000 26 H 2.520733 2.404296 2.804018 3.554482 0.976963 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714660 -0.002024 -0.015592 2 6 0 -0.311404 0.605407 0.219177 3 6 0 0.802800 -0.421675 0.031261 4 6 0 2.208465 0.012798 0.002455 5 6 0 2.559372 1.431617 0.081811 6 1 0 3.629771 1.624655 0.099475 7 1 0 2.087135 1.957043 -0.765942 8 1 0 2.058983 1.882889 0.954322 9 6 0 3.272370 -1.006316 -0.066118 10 1 0 4.272716 -0.576617 -0.086614 11 1 0 3.175966 -1.697050 0.784388 12 1 0 3.113540 -1.640887 -0.950614 13 1 0 0.746323 -1.239734 0.770249 14 1 0 0.625315 -0.981201 -0.906882 15 1 0 -0.179673 1.436936 -0.483209 16 1 0 -0.274862 1.029627 1.227867 17 6 0 -2.775904 1.102138 0.070728 18 1 0 -3.773136 0.687761 -0.118028 19 1 0 -2.787865 1.566394 1.063478 20 1 0 -2.579509 1.878239 -0.675728 21 6 0 -2.030068 -1.130675 0.975597 22 1 0 -3.032486 -1.533501 0.785334 23 1 0 -1.316987 -1.955695 0.880015 24 1 0 -2.007971 -0.769590 2.009089 25 8 0 -1.667840 -0.521517 -1.360001 26 1 0 -2.480371 -1.044750 -1.503100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9562352 0.7599529 0.7004765 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.8542571879 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.45D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999824 -0.018695 -0.001253 -0.000907 Ang= -2.15 deg. 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. 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. Inv3: Mode=1 IEnd= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1737 996. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-14 for 1731 1715. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00746 SCF Done: E(RB3LYP) = -390.108758750 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000626306 0.000316981 0.000907420 2 6 -0.001820979 -0.000247812 -0.000861738 3 6 0.004115648 0.000489570 0.000057301 4 6 -0.000962857 -0.005507750 -0.000920978 5 6 -0.001333034 0.001369046 -0.001858694 6 1 -0.000036202 0.000083151 0.000192967 7 1 0.000704204 0.000598921 0.000429946 8 1 0.001313890 -0.000358026 0.000368677 9 6 0.000032690 0.002342091 -0.000822970 10 1 0.000308255 0.000089003 -0.000075506 11 1 -0.001099930 -0.000448596 0.000017102 12 1 -0.000152095 0.000193159 0.000004060 13 1 -0.001160709 0.000075130 0.001465934 14 1 -0.000641541 0.001893763 0.001172004 15 1 0.000824977 0.000437443 -0.000919003 16 1 -0.000063403 -0.000594706 0.000115796 17 6 -0.000557376 -0.000342157 0.000176748 18 1 0.000141913 0.000140828 0.000104230 19 1 0.000049466 0.000126359 -0.000020540 20 1 -0.000245445 0.000136217 0.000142414 21 6 0.000789528 0.000055603 -0.000121780 22 1 -0.000101848 0.000216090 0.000256839 23 1 0.000146268 -0.000417978 -0.000867885 24 1 -0.000167136 -0.000154657 0.000162098 25 8 0.001760417 -0.000404763 -0.004278878 26 1 -0.001218391 -0.000086909 0.005174437 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507750 RMS 0.001319833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005310201 RMS 0.000809813 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= 1.12D-04 DEPred=-2.98D-04 R=-3.77D-01 Trust test=-3.77D-01 RLast= 3.00D-01 DXMaxT set to 2.93D-01 ITU= -1 -1 1 1 1 0 Eigenvalues --- 0.00155 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00252 0.00308 0.00380 0.01964 0.02699 Eigenvalues --- 0.03718 0.04360 0.04607 0.04778 0.05417 Eigenvalues --- 0.05442 0.05539 0.05557 0.05846 0.06364 Eigenvalues --- 0.06589 0.06671 0.07081 0.07394 0.08223 Eigenvalues --- 0.10681 0.12153 0.13800 0.15416 0.15482 Eigenvalues --- 0.15961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16030 0.16321 Eigenvalues --- 0.16534 0.16713 0.17402 0.21534 0.23373 Eigenvalues --- 0.24379 0.26286 0.27944 0.27979 0.28519 Eigenvalues --- 0.28519 0.28573 0.30392 0.31728 0.32788 Eigenvalues --- 0.34382 0.34671 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34831 0.34870 0.35010 Eigenvalues --- 0.35238 0.43062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.01490573D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37553 0.30575 0.31873 Iteration 1 RMS(Cart)= 0.04750663 RMS(Int)= 0.00076474 Iteration 2 RMS(Cart)= 0.00111878 RMS(Int)= 0.00003370 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92341 -0.00167 -0.00448 0.00000 -0.00448 2.91893 R2 2.89866 0.00042 0.00122 0.00000 0.00122 2.89988 R3 2.90046 0.00081 0.00157 0.00000 0.00157 2.90203 R4 2.72507 -0.00034 -0.00202 0.00000 -0.00202 2.72306 R5 2.88557 0.00105 0.00417 0.00000 0.00417 2.88974 R6 2.07194 -0.00046 -0.00080 0.00000 -0.00080 2.07114 R7 2.06902 0.00057 0.00059 0.00000 0.00059 2.06961 R8 2.78085 -0.00289 0.00149 0.00000 0.00149 2.78234 R9 2.08600 -0.00112 -0.00081 0.00000 -0.00081 2.08519 R10 2.09127 0.00065 -0.00295 0.00000 -0.00295 2.08832 R11 2.76603 -0.00088 -0.00226 0.00000 -0.00226 2.76378 R12 2.78707 -0.00126 -0.00205 0.00000 -0.00205 2.78501 R13 2.05566 0.00019 0.00072 0.00000 0.00072 2.05638 R14 2.08536 0.00001 -0.00119 0.00000 -0.00119 2.08417 R15 2.08326 -0.00066 -0.00030 0.00000 -0.00030 2.08296 R16 2.05777 -0.00007 -0.00011 0.00000 -0.00011 2.05766 R17 2.07850 -0.00012 0.00022 0.00000 0.00022 2.07871 R18 2.07891 0.00005 0.00020 0.00000 0.00020 2.07910 R19 2.07165 -0.00009 0.00055 0.00000 0.00055 2.07220 R20 2.07115 -0.00014 -0.00036 0.00000 -0.00036 2.07079 R21 2.06845 0.00028 0.00069 0.00000 0.00069 2.06914 R22 2.07295 -0.00024 -0.00040 0.00000 -0.00040 2.07254 R23 2.06861 -0.00015 0.00013 0.00000 0.00013 2.06874 R24 2.06921 0.00024 0.00082 0.00000 0.00082 2.07003 R25 1.84619 -0.00531 -0.00643 0.00000 -0.00643 1.83976 A1 1.91387 -0.00078 -0.00249 0.00000 -0.00249 1.91138 A2 1.95749 0.00140 0.00617 0.00000 0.00616 1.96366 A3 1.82708 -0.00073 -0.00301 0.00000 -0.00301 1.82406 A4 1.92923 -0.00039 -0.00134 0.00000 -0.00134 1.92789 A5 1.91160 0.00077 0.00235 0.00000 0.00235 1.91396 A6 1.92179 -0.00028 -0.00173 0.00000 -0.00174 1.92005 A7 1.95962 0.00136 0.00642 0.00000 0.00644 1.96605 A8 1.88552 -0.00101 -0.00800 0.00000 -0.00800 1.87751 A9 1.89887 -0.00018 0.00432 0.00000 0.00434 1.90321 A10 1.92156 -0.00072 -0.00934 0.00000 -0.00934 1.91222 A11 1.92798 -0.00008 0.00149 0.00000 0.00152 1.92950 A12 1.86746 0.00058 0.00486 0.00000 0.00485 1.87231 A13 2.09535 -0.00121 -0.00707 0.00000 -0.00704 2.08831 A14 1.95925 0.00068 -0.00115 0.00000 -0.00109 1.95816 A15 1.90432 0.00045 0.00650 0.00000 0.00651 1.91083 A16 1.85540 0.00003 -0.00766 0.00000 -0.00762 1.84778 A17 1.86072 -0.00045 -0.00208 0.00000 -0.00210 1.85863 A18 1.75648 0.00080 0.01499 0.00000 0.01500 1.77148 A19 2.11079 0.00003 0.00144 0.00000 0.00165 2.11244 A20 2.07826 -0.00100 -0.00584 0.00000 -0.00563 2.07262 A21 2.09368 0.00100 0.00423 0.00000 0.00444 2.09812 A22 1.99193 0.00010 0.00116 0.00000 0.00117 1.99310 A23 1.89366 -0.00020 0.00043 0.00000 0.00043 1.89409 A24 1.90804 -0.00090 -0.00656 0.00000 -0.00656 1.90148 A25 1.92737 -0.00020 0.00095 0.00000 0.00095 1.92832 A26 1.94029 0.00008 -0.00441 0.00000 -0.00440 1.93589 A27 1.79145 0.00122 0.00923 0.00000 0.00922 1.80068 A28 1.97239 0.00067 0.00561 0.00000 0.00561 1.97800 A29 1.91215 -0.00156 -0.00376 0.00000 -0.00376 1.90839 A30 1.90903 -0.00004 -0.00362 0.00000 -0.00362 1.90540 A31 1.92079 0.00023 0.00000 0.00000 0.00000 1.92079 A32 1.92316 -0.00013 -0.00092 0.00000 -0.00093 1.92224 A33 1.82018 0.00083 0.00235 0.00000 0.00235 1.82253 A34 1.92578 -0.00023 0.00019 0.00000 0.00019 1.92597 A35 1.94275 0.00005 0.00012 0.00000 0.00012 1.94287 A36 1.92611 0.00013 0.00174 0.00000 0.00174 1.92784 A37 1.88194 0.00012 -0.00094 0.00000 -0.00094 1.88100 A38 1.88999 0.00002 -0.00064 0.00000 -0.00064 1.88936 A39 1.89581 -0.00009 -0.00057 0.00000 -0.00057 1.89525 A40 1.92390 -0.00062 -0.00355 0.00000 -0.00355 1.92035 A41 1.94331 0.00138 0.00439 0.00000 0.00439 1.94771 A42 1.94216 -0.00031 0.00041 0.00000 0.00041 1.94257 A43 1.87902 -0.00045 -0.00229 0.00000 -0.00229 1.87673 A44 1.87889 0.00026 0.00045 0.00000 0.00045 1.87934 A45 1.89421 -0.00030 0.00041 0.00000 0.00042 1.89463 A46 1.87810 0.00016 0.00348 0.00000 0.00348 1.88158 D1 -3.05840 0.00064 0.03629 0.00000 0.03629 -3.02211 D2 -0.93620 -0.00008 0.02321 0.00000 0.02321 -0.91299 D3 1.08525 -0.00004 0.02690 0.00000 0.02691 1.11216 D4 1.07441 0.00073 0.03554 0.00000 0.03554 1.10995 D5 -3.08658 0.00001 0.02246 0.00000 0.02246 -3.06412 D6 -1.06513 0.00005 0.02615 0.00000 0.02616 -1.03897 D7 -1.00902 0.00077 0.03623 0.00000 0.03622 -0.97280 D8 1.11317 0.00005 0.02315 0.00000 0.02314 1.13632 D9 3.13462 0.00009 0.02683 0.00000 0.02684 -3.12172 D10 3.11787 -0.00068 -0.01234 0.00000 -0.01234 3.10553 D11 -1.07660 -0.00065 -0.01331 0.00000 -0.01331 -1.08991 D12 1.02980 -0.00065 -0.01278 0.00000 -0.01278 1.01702 D13 -0.99836 0.00028 -0.00717 0.00000 -0.00717 -1.00553 D14 1.09035 0.00031 -0.00814 0.00000 -0.00814 1.08221 D15 -3.08644 0.00031 -0.00761 0.00000 -0.00761 -3.09404 D16 1.12212 0.00019 -0.00866 0.00000 -0.00866 1.11347 D17 -3.07234 0.00022 -0.00963 0.00000 -0.00963 -3.08197 D18 -0.96595 0.00022 -0.00910 0.00000 -0.00910 -0.97505 D19 3.13534 -0.00018 -0.00815 0.00000 -0.00816 3.12719 D20 -1.06365 -0.00027 -0.01054 0.00000 -0.01054 -1.07419 D21 1.05205 0.00009 -0.00666 0.00000 -0.00666 1.04539 D22 0.99363 0.00012 -0.00832 0.00000 -0.00832 0.98531 D23 3.07782 0.00003 -0.01071 0.00000 -0.01070 3.06712 D24 -1.08966 0.00039 -0.00683 0.00000 -0.00683 -1.09649 D25 -1.12083 -0.00041 -0.00925 0.00000 -0.00925 -1.13008 D26 0.96336 -0.00049 -0.01163 0.00000 -0.01163 0.95173 D27 3.07907 -0.00014 -0.00776 0.00000 -0.00776 3.07131 D28 2.98166 0.00078 0.06559 0.00000 0.06559 3.04724 D29 -1.25060 -0.00014 0.06219 0.00000 0.06219 -1.18841 D30 0.87437 -0.00031 0.06093 0.00000 0.06093 0.93530 D31 2.97280 -0.00078 0.01837 0.00000 0.01838 2.99118 D32 -1.11186 -0.00117 -0.00030 0.00000 -0.00029 -1.11216 D33 0.81961 0.00040 0.02096 0.00000 0.02095 0.84056 D34 0.87134 0.00009 0.03069 0.00000 0.03070 0.90204 D35 3.06986 -0.00030 0.01202 0.00000 0.01202 3.08188 D36 -1.28185 0.00127 0.03328 0.00000 0.03327 -1.24858 D37 -1.18739 -0.00013 0.02956 0.00000 0.02956 -1.15783 D38 1.01113 -0.00052 0.01089 0.00000 0.01089 1.02202 D39 2.94260 0.00105 0.03215 0.00000 0.03214 2.97474 D40 -0.05623 -0.00028 0.01415 0.00000 0.01412 -0.04211 D41 3.05267 0.00066 0.05066 0.00000 0.05067 3.10334 D42 -2.30242 -0.00027 0.02873 0.00000 0.02873 -2.27368 D43 0.80648 0.00068 0.06524 0.00000 0.06528 0.87177 D44 2.11782 -0.00099 0.01590 0.00000 0.01588 2.13370 D45 -1.05646 -0.00005 0.05242 0.00000 0.05243 -1.00403 D46 3.09266 0.00042 0.02338 0.00000 0.02335 3.11601 D47 -1.03353 0.00008 0.02575 0.00000 0.02573 -1.00781 D48 0.90755 0.00097 0.03349 0.00000 0.03348 0.94103 D49 -0.01595 -0.00049 -0.01356 0.00000 -0.01354 -0.02949 D50 2.14104 -0.00083 -0.01119 0.00000 -0.01116 2.12987 D51 -2.20106 0.00006 -0.00345 0.00000 -0.00342 -2.20448 D52 3.13743 -0.00043 -0.00906 0.00000 -0.00907 3.12836 D53 -0.99713 -0.00082 -0.00792 0.00000 -0.00792 -1.00505 D54 0.98804 -0.00069 -0.00909 0.00000 -0.00910 0.97894 D55 -0.03653 0.00048 0.02712 0.00000 0.02713 -0.00940 D56 2.11210 0.00009 0.02826 0.00000 0.02827 2.14037 D57 -2.18592 0.00022 0.02709 0.00000 0.02709 -2.15883 Item Value Threshold Converged? Maximum Force 0.005310 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.166511 0.001800 NO RMS Displacement 0.047584 0.001200 NO Predicted change in Energy=-2.673084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009263 -0.063069 -0.001154 2 6 0 -0.076990 -0.163191 1.538739 3 6 0 1.302353 -0.089674 2.194797 4 6 0 1.407441 0.021843 3.659153 5 6 0 0.211638 0.116270 4.495887 6 1 0 0.417134 0.168928 5.563200 7 1 0 -0.374353 0.992664 4.171959 8 1 0 -0.454714 -0.730787 4.264732 9 6 0 2.746530 0.042030 4.274310 10 1 0 2.721612 0.139978 5.358474 11 1 0 3.291672 -0.870251 3.990441 12 1 0 3.334356 0.860914 3.833449 13 1 0 1.945225 -0.940080 1.910032 14 1 0 1.865656 0.762893 1.774029 15 1 0 -0.698483 0.665336 1.897209 16 1 0 -0.584763 -1.093576 1.814404 17 6 0 -1.430801 0.028017 -0.571931 18 1 0 -1.397570 0.136655 -1.662593 19 1 0 -2.010500 -0.873303 -0.343064 20 1 0 -1.955064 0.895008 -0.156755 21 6 0 0.748966 -1.239058 -0.633991 22 1 0 0.759815 -1.135061 -1.725738 23 1 0 1.789538 -1.276197 -0.295966 24 1 0 0.270718 -2.195303 -0.395664 25 8 0 0.693919 1.169367 -0.252268 26 1 0 0.840341 1.238319 -1.212280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544630 0.000000 3 C 2.557977 1.529185 0.000000 4 C 3.925826 2.594981 1.472351 0.000000 5 C 4.506034 2.984314 2.554816 1.462527 0.000000 6 H 5.585488 4.068262 3.492367 2.151218 1.088191 7 H 4.320039 2.891068 2.809265 2.092905 1.102896 8 H 4.340744 2.809961 2.789792 2.097808 1.102253 9 C 5.087733 3.936715 2.535224 1.473766 2.545641 10 H 6.018681 4.744941 3.475038 2.151440 2.654165 11 H 5.242189 4.225950 2.791241 2.110903 3.273425 12 H 5.170852 4.236952 2.778098 2.108891 3.277909 13 H 2.870854 2.197901 1.103434 2.067349 3.287529 14 H 2.710869 2.164917 1.105091 2.076730 3.249986 15 H 2.146947 1.095998 2.159154 2.820185 2.807654 16 H 2.165501 1.095190 2.171112 2.935326 3.047677 17 C 1.534553 2.514814 3.890857 5.094872 5.328055 18 H 2.174319 3.475969 4.713838 6.016830 6.365284 19 H 2.185939 2.789964 4.246152 5.338665 5.415957 20 H 2.174458 2.742562 4.136443 5.160427 5.191156 21 C 1.535690 2.561337 3.103122 4.522670 5.333037 22 H 2.171367 3.507361 4.093627 5.545710 6.369847 23 H 2.189583 2.844090 2.801622 4.180176 5.233602 24 H 2.186423 2.827065 3.494057 4.759140 5.410557 25 O 1.440980 2.361719 2.818422 4.138253 4.887390 26 H 1.970346 3.220844 3.685810 5.052947 5.851276 6 7 8 9 10 6 H 0.000000 7 H 1.800151 0.000000 8 H 1.804335 1.727815 0.000000 9 C 2.665225 3.264061 3.293220 0.000000 10 H 2.313735 3.423433 3.470382 1.088865 0.000000 11 H 3.437504 4.116205 3.759001 1.100008 1.793613 12 H 3.461368 3.726456 4.132380 1.100213 1.794688 13 H 4.112250 3.772567 3.368698 2.682618 3.696087 14 H 4.099857 3.289454 3.717364 2.747178 3.737503 15 H 3.864003 2.320925 2.759302 4.231694 4.894222 16 H 4.080587 3.155113 2.480452 4.293978 5.001421 17 C 6.408943 4.954908 4.992178 6.398150 7.240495 18 H 7.450254 5.985125 6.064208 7.240810 8.140212 19 H 6.470209 5.152110 4.865446 6.692331 7.478446 20 H 6.234774 4.609333 4.944068 6.516662 7.270428 21 C 6.363782 5.416603 5.069978 5.451868 6.457764 22 H 7.412587 6.371529 6.125704 6.429086 7.460592 23 H 6.188837 5.458251 5.112152 4.851904 5.903135 24 H 6.412417 5.607355 4.938659 5.739682 6.676116 25 O 5.907382 4.554801 5.033213 5.096470 6.054057 26 H 6.872397 5.525021 5.962567 5.930205 6.922452 11 12 13 14 15 11 H 0.000000 12 H 1.738793 0.000000 13 H 2.479091 2.978724 0.000000 14 H 3.100510 2.531382 1.710247 0.000000 15 H 4.760355 4.477842 3.093011 2.568949 0.000000 16 H 4.451040 4.822454 2.536443 3.074518 1.764529 17 C 6.627508 6.542767 4.300570 4.112201 2.653133 18 H 7.413477 7.288494 5.009719 4.780291 3.666117 19 H 6.847795 7.001303 4.552874 4.709968 3.017883 20 H 6.916907 6.625771 4.780315 4.282906 2.418783 21 C 5.290250 5.572445 2.827097 3.324660 3.482643 22 H 6.257405 6.443348 3.829104 4.132007 4.300443 23 H 4.560096 4.899568 2.236882 2.906640 3.843151 24 H 5.488154 6.050763 3.113807 4.000289 3.792080 25 O 5.376703 4.874436 3.269721 2.375725 2.610188 26 H 6.125634 5.641092 3.964218 3.193015 3.516420 16 17 18 19 20 16 H 0.000000 17 C 2.769177 0.000000 18 H 3.776722 1.096563 0.000000 19 H 2.595363 1.095815 1.771117 0.000000 20 H 3.117316 1.094941 1.775794 1.778963 0.000000 21 C 2.791887 2.522045 2.749223 2.798762 3.477610 22 H 3.787112 2.735474 2.505107 3.107242 3.735433 23 H 3.181872 3.485356 3.744526 3.821626 4.330768 24 H 2.613436 2.805243 3.134696 2.637121 3.815915 25 O 3.320704 2.432961 2.725773 3.390373 2.664865 26 H 4.077925 2.651973 2.534698 3.652640 3.007704 21 22 23 24 25 21 C 0.000000 22 H 1.096743 0.000000 23 H 1.094728 1.767625 0.000000 24 H 1.095410 1.769866 1.778063 0.000000 25 O 2.439110 2.736028 2.680126 3.394211 0.000000 26 H 2.545617 2.429621 2.839612 3.575065 0.973559 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714136 -0.004173 -0.015611 2 6 0 -0.309467 0.602566 0.195709 3 6 0 0.807585 -0.429875 0.038661 4 6 0 2.211503 0.013321 0.018431 5 6 0 2.555198 1.432890 0.093816 6 1 0 3.624765 1.633351 0.095446 7 1 0 2.065577 1.956914 -0.744068 8 1 0 2.071215 1.871642 0.981632 9 6 0 3.274196 -1.002570 -0.084685 10 1 0 4.276494 -0.577600 -0.105337 11 1 0 3.182429 -1.711946 0.751008 12 1 0 3.103500 -1.614079 -0.983234 13 1 0 0.752576 -1.223136 0.803695 14 1 0 0.647610 -1.007657 -0.889673 15 1 0 -0.178727 1.400154 -0.544542 16 1 0 -0.266470 1.067886 1.186198 17 6 0 -2.762398 1.116536 -0.012266 18 1 0 -3.761555 0.704676 -0.198029 19 1 0 -2.788380 1.634842 0.952874 20 1 0 -2.542197 1.848849 -0.795927 21 6 0 -2.060409 -1.066241 1.038167 22 1 0 -3.068900 -1.458288 0.859031 23 1 0 -1.366415 -1.912063 1.000912 24 1 0 -2.042111 -0.644621 2.049021 25 8 0 -1.653827 -0.607736 -1.322706 26 1 0 -2.491224 -1.081747 -1.470682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9555859 0.7594839 0.7004578 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.8523954429 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.44D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999858 0.016813 0.001148 0.000908 Ang= 1.93 deg. 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. 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. Inv3: Mode=1 IEnd= 9114147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1720. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1739 951. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1720. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1735 893. Error on total polarization charges = 0.00747 SCF Done: E(RB3LYP) = -390.109018460 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048972 -0.000077158 0.000051487 2 6 -0.000688695 0.000127478 0.000309475 3 6 0.001456813 -0.001167060 0.000567970 4 6 -0.000074531 -0.000015600 -0.001343968 5 6 -0.000855996 -0.000516077 -0.000709021 6 1 0.000151523 0.000101319 -0.000031758 7 1 0.000341167 0.000311734 0.000097043 8 1 0.000364698 0.000053073 0.000209878 9 6 0.000340114 0.000372998 -0.000478018 10 1 -0.000142907 -0.000011115 -0.000026797 11 1 -0.000440930 -0.000222425 0.000132115 12 1 -0.000201527 0.000046056 0.000039742 13 1 -0.000371664 0.000105448 0.000324934 14 1 -0.000200917 0.001045737 0.000390794 15 1 0.000161620 0.000077997 -0.000254626 16 1 -0.000027254 -0.000189622 -0.000105371 17 6 -0.000443906 -0.000096659 -0.000077654 18 1 0.000162620 0.000023619 0.000196868 19 1 0.000040716 0.000018391 0.000071994 20 1 -0.000001867 0.000003911 0.000078699 21 6 0.000390414 -0.000158404 0.000004186 22 1 -0.000078489 0.000089587 0.000095711 23 1 -0.000000570 -0.000113552 -0.000094591 24 1 -0.000065603 0.000053725 0.000076429 25 8 0.000584294 0.000488420 -0.001654750 26 1 -0.000350150 -0.000351820 0.002129229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129229 RMS 0.000497135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002177119 RMS 0.000352148 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.60D-04 DEPred=-2.67D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 4.9259D-01 6.2388D-01 Trust test= 9.72D-01 RLast= 2.08D-01 DXMaxT set to 4.93D-01 ITU= 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00249 0.00342 0.00394 0.02020 0.02824 Eigenvalues --- 0.03773 0.04335 0.04499 0.04782 0.05387 Eigenvalues --- 0.05433 0.05546 0.05553 0.05905 0.06355 Eigenvalues --- 0.06576 0.06678 0.07028 0.07416 0.08260 Eigenvalues --- 0.10636 0.12194 0.13721 0.15332 0.15565 Eigenvalues --- 0.15951 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16037 0.16349 Eigenvalues --- 0.16526 0.16776 0.17287 0.21566 0.23388 Eigenvalues --- 0.24538 0.26314 0.27907 0.28247 0.28519 Eigenvalues --- 0.28520 0.28602 0.30683 0.32288 0.32928 Eigenvalues --- 0.34395 0.34697 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34840 0.34867 0.34966 Eigenvalues --- 0.35534 0.46766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.13265815D-04. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.20060 0.85482 0.94457 Iteration 1 RMS(Cart)= 0.02405508 RMS(Int)= 0.00030176 Iteration 2 RMS(Cart)= 0.00032995 RMS(Int)= 0.00009996 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91893 -0.00087 0.00046 -0.00146 -0.00100 2.91793 R2 2.89988 0.00012 -0.00012 0.00052 0.00040 2.90028 R3 2.90203 0.00018 -0.00015 0.00072 0.00057 2.90261 R4 2.72306 0.00015 0.00024 0.00151 0.00175 2.72480 R5 2.88974 -0.00001 -0.00041 0.00007 -0.00033 2.88941 R6 2.07114 -0.00011 0.00007 -0.00028 -0.00021 2.07093 R7 2.06961 0.00015 -0.00006 0.00024 0.00019 2.06979 R8 2.78234 -0.00213 -0.00008 -0.00517 -0.00525 2.77709 R9 2.08519 -0.00038 0.00007 -0.00117 -0.00110 2.08409 R10 2.08832 0.00055 0.00029 0.00137 0.00166 2.08998 R11 2.76378 -0.00026 0.00028 0.00091 0.00119 2.76497 R12 2.78501 -0.00054 0.00026 -0.00025 0.00002 2.78503 R13 2.05638 0.00000 -0.00007 -0.00001 -0.00009 2.05630 R14 2.08417 0.00004 0.00011 -0.00002 0.00009 2.08427 R15 2.08296 -0.00031 0.00003 -0.00089 -0.00087 2.08209 R16 2.05766 -0.00003 0.00001 -0.00001 -0.00000 2.05766 R17 2.07871 -0.00006 -0.00002 -0.00026 -0.00028 2.07843 R18 2.07910 -0.00009 -0.00003 -0.00049 -0.00052 2.07858 R19 2.07220 -0.00019 -0.00006 -0.00055 -0.00061 2.07160 R20 2.07079 -0.00003 0.00003 -0.00009 -0.00006 2.07073 R21 2.06914 0.00004 -0.00007 -0.00006 -0.00013 2.06901 R22 2.07254 -0.00009 0.00004 -0.00034 -0.00030 2.07224 R23 2.06874 -0.00003 -0.00002 -0.00022 -0.00024 2.06850 R24 2.07003 -0.00000 -0.00008 -0.00020 -0.00028 2.06974 R25 1.83976 -0.00218 0.00071 -0.00291 -0.00221 1.83755 A1 1.91138 -0.00016 0.00023 -0.00120 -0.00097 1.91041 A2 1.96366 0.00014 -0.00058 -0.00060 -0.00118 1.96248 A3 1.82406 -0.00020 0.00032 -0.00022 0.00009 1.82415 A4 1.92789 0.00002 0.00012 0.00052 0.00063 1.92852 A5 1.91396 0.00019 -0.00025 0.00094 0.00070 1.91466 A6 1.92005 -0.00000 0.00017 0.00056 0.00073 1.92078 A7 1.96605 -0.00047 -0.00067 -0.00255 -0.00317 1.96288 A8 1.87751 -0.00001 0.00076 -0.00061 0.00013 1.87764 A9 1.90321 0.00011 -0.00046 -0.00012 -0.00051 1.90270 A10 1.91222 0.00010 0.00089 0.00011 0.00100 1.91321 A11 1.92950 0.00026 -0.00021 0.00128 0.00117 1.93067 A12 1.87231 0.00003 -0.00045 0.00207 0.00158 1.87389 A13 2.08831 -0.00094 0.00062 -0.00617 -0.00549 2.08282 A14 1.95816 0.00029 -0.00010 0.00278 0.00288 1.96104 A15 1.91083 0.00029 -0.00067 -0.00125 -0.00194 1.90890 A16 1.84778 0.00038 0.00068 0.00316 0.00397 1.85176 A17 1.85863 -0.00009 0.00025 -0.00442 -0.00427 1.85436 A18 1.77148 0.00024 -0.00152 0.00797 0.00649 1.77797 A19 2.11244 -0.00032 -0.00074 -0.00111 -0.00125 2.11119 A20 2.07262 0.00002 -0.00002 0.00083 0.00142 2.07404 A21 2.09812 0.00030 -0.00104 0.00024 -0.00019 2.09793 A22 1.99310 -0.00025 -0.00014 -0.00357 -0.00369 1.98941 A23 1.89409 -0.00028 -0.00006 -0.00126 -0.00132 1.89277 A24 1.90148 0.00006 0.00067 0.00174 0.00243 1.90391 A25 1.92832 0.00004 -0.00010 -0.00144 -0.00155 1.92677 A26 1.93589 0.00007 0.00039 0.00052 0.00095 1.93684 A27 1.80068 0.00042 -0.00090 0.00485 0.00393 1.80461 A28 1.97800 -0.00015 -0.00055 -0.00274 -0.00330 1.97470 A29 1.90839 -0.00046 0.00039 -0.00221 -0.00182 1.90657 A30 1.90540 -0.00003 0.00035 0.00052 0.00088 1.90628 A31 1.92079 0.00014 -0.00001 -0.00032 -0.00034 1.92045 A32 1.92224 0.00013 0.00010 0.00087 0.00096 1.92320 A33 1.82253 0.00042 -0.00025 0.00444 0.00421 1.82675 A34 1.92597 -0.00021 -0.00002 -0.00130 -0.00132 1.92465 A35 1.94287 -0.00003 -0.00002 -0.00050 -0.00051 1.94235 A36 1.92784 -0.00003 -0.00018 -0.00052 -0.00070 1.92714 A37 1.88100 0.00015 0.00010 0.00169 0.00178 1.88278 A38 1.88936 0.00011 0.00007 0.00059 0.00066 1.89001 A39 1.89525 0.00002 0.00006 0.00015 0.00021 1.89546 A40 1.92035 -0.00020 0.00034 -0.00048 -0.00014 1.92021 A41 1.94771 0.00029 -0.00042 0.00090 0.00049 1.94819 A42 1.94257 -0.00019 -0.00005 -0.00170 -0.00174 1.94082 A43 1.87673 -0.00001 0.00023 0.00067 0.00089 1.87761 A44 1.87934 0.00013 -0.00005 0.00065 0.00060 1.87995 A45 1.89463 -0.00002 -0.00005 0.00004 0.00001 1.89463 A46 1.88158 -0.00034 -0.00029 -0.00294 -0.00324 1.87835 D1 -3.02211 0.00013 -0.00294 0.01100 0.00805 -3.01406 D2 -0.91299 -0.00005 -0.00173 0.00916 0.00742 -0.90557 D3 1.11216 0.00004 -0.00215 0.01120 0.00908 1.12124 D4 1.10995 0.00012 -0.00285 0.01163 0.00876 1.11871 D5 -3.06412 -0.00006 -0.00164 0.00978 0.00814 -3.05599 D6 -1.03897 0.00002 -0.00206 0.01182 0.00980 -1.02917 D7 -0.97280 0.00017 -0.00293 0.01141 0.00845 -0.96435 D8 1.13632 -0.00001 -0.00172 0.00956 0.00783 1.14415 D9 -3.12172 0.00008 -0.00214 0.01161 0.00949 -3.11223 D10 3.10553 -0.00013 0.00115 -0.00672 -0.00557 3.09997 D11 -1.08991 -0.00010 0.00125 -0.00578 -0.00453 -1.09444 D12 1.01702 -0.00011 0.00119 -0.00628 -0.00509 1.01193 D13 -1.00553 -0.00004 0.00065 -0.00796 -0.00731 -1.01284 D14 1.08221 -0.00001 0.00075 -0.00703 -0.00627 1.07594 D15 -3.09404 -0.00003 0.00070 -0.00752 -0.00683 -3.10087 D16 1.11347 0.00010 0.00078 -0.00631 -0.00553 1.10794 D17 -3.08197 0.00012 0.00088 -0.00537 -0.00450 -3.08647 D18 -0.97505 0.00011 0.00082 -0.00587 -0.00505 -0.98010 D19 3.12719 -0.00003 0.00053 -0.00782 -0.00730 3.11989 D20 -1.07419 0.00002 0.00075 -0.00673 -0.00598 -1.08017 D21 1.04539 0.00006 0.00040 -0.00724 -0.00685 1.03854 D22 0.98531 0.00007 0.00056 -0.00623 -0.00567 0.97964 D23 3.06712 0.00011 0.00077 -0.00513 -0.00435 3.06277 D24 -1.09649 0.00015 0.00042 -0.00564 -0.00522 -1.10171 D25 -1.13008 -0.00019 0.00067 -0.00811 -0.00744 -1.13752 D26 0.95173 -0.00015 0.00089 -0.00701 -0.00612 0.94562 D27 3.07131 -0.00011 0.00054 -0.00753 -0.00699 3.06432 D28 3.04724 0.00004 -0.00648 -0.00432 -0.01081 3.03643 D29 -1.18841 -0.00016 -0.00617 -0.00539 -0.01156 -1.19996 D30 0.93530 -0.00001 -0.00607 -0.00377 -0.00984 0.92546 D31 2.99118 -0.00030 -0.00206 -0.00426 -0.00628 2.98491 D32 -1.11216 -0.00030 -0.00015 -0.00245 -0.00259 -1.11475 D33 0.84056 0.00032 -0.00224 0.00798 0.00571 0.84628 D34 0.90204 -0.00004 -0.00319 -0.00191 -0.00507 0.89696 D35 3.08188 -0.00005 -0.00129 -0.00011 -0.00139 3.08050 D36 -1.24858 0.00057 -0.00337 0.01032 0.00692 -1.24166 D37 -1.15783 -0.00030 -0.00306 -0.00529 -0.00833 -1.16615 D38 1.02202 -0.00030 -0.00115 -0.00348 -0.00464 1.01738 D39 2.97474 0.00032 -0.00323 0.00695 0.00367 2.97840 D40 -0.04211 0.00001 -0.00035 -0.03372 -0.03418 -0.07629 D41 3.10334 0.00007 -0.00645 -0.02423 -0.03066 3.07268 D42 -2.27368 0.00000 -0.00191 -0.03564 -0.03754 -2.31123 D43 0.87177 0.00006 -0.00800 -0.02614 -0.03403 0.83774 D44 2.13370 -0.00038 -0.00056 -0.04405 -0.04468 2.08902 D45 -1.00403 -0.00032 -0.00666 -0.03456 -0.04116 -1.04520 D46 3.11601 0.00012 -0.00358 0.00504 0.00136 3.11738 D47 -1.00781 -0.00022 -0.00384 -0.00031 -0.00423 -1.01203 D48 0.94103 0.00016 -0.00462 0.00559 0.00091 0.94193 D49 -0.02949 0.00006 0.00233 -0.00459 -0.00220 -0.03169 D50 2.12987 -0.00028 0.00207 -0.00994 -0.00779 2.12208 D51 -2.20448 0.00010 0.00130 -0.00405 -0.00265 -2.20714 D52 3.12836 -0.00000 0.00216 -0.03287 -0.03073 3.09763 D53 -1.00505 -0.00027 0.00203 -0.03685 -0.03482 -1.03987 D54 0.97894 -0.00004 0.00218 -0.03248 -0.03033 0.94861 D55 -0.00940 0.00005 -0.00380 -0.02346 -0.02724 -0.03664 D56 2.14037 -0.00022 -0.00393 -0.02743 -0.03133 2.10904 D57 -2.15883 0.00002 -0.00379 -0.02306 -0.02684 -2.18566 Item Value Threshold Converged? Maximum Force 0.002177 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.092937 0.001800 NO RMS Displacement 0.024054 0.001200 NO Predicted change in Energy=-5.403102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010344 -0.065131 0.002602 2 6 0 -0.074097 -0.178763 1.541196 3 6 0 1.306616 -0.086526 2.191574 4 6 0 1.407979 0.023024 3.653549 5 6 0 0.209419 0.140307 4.484528 6 1 0 0.414450 0.190390 5.552009 7 1 0 -0.354997 1.030356 4.159358 8 1 0 -0.472707 -0.693297 4.252666 9 6 0 2.744137 0.022554 4.275395 10 1 0 2.713212 0.151555 5.356148 11 1 0 3.261251 -0.914624 4.022450 12 1 0 3.357525 0.811733 3.816253 13 1 0 1.963840 -0.923242 1.901317 14 1 0 1.849702 0.783491 1.777691 15 1 0 -0.708492 0.636386 1.907315 16 1 0 -0.564691 -1.120568 1.809480 17 6 0 -1.434520 0.017822 -0.563384 18 1 0 -1.403970 0.141581 -1.652188 19 1 0 -2.003399 -0.892713 -0.344194 20 1 0 -1.966483 0.873585 -0.135096 21 6 0 0.756794 -1.230327 -0.640120 22 1 0 0.758784 -1.121979 -1.731336 23 1 0 1.799663 -1.258226 -0.308763 24 1 0 0.289470 -2.191729 -0.401561 25 8 0 0.682119 1.176179 -0.239744 26 1 0 0.833152 1.246832 -1.197731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544101 0.000000 3 C 2.554690 1.529009 0.000000 4 C 3.917758 2.588301 1.469573 0.000000 5 C 4.492011 2.974120 2.552045 1.463157 0.000000 6 H 5.571504 4.057286 3.487860 2.149247 1.088146 7 H 4.312482 2.897524 2.807233 2.092521 1.102946 8 H 4.321043 2.788495 2.789671 2.099771 1.101794 9 C 5.084448 3.931770 2.533905 1.473774 2.546055 10 H 6.010422 4.736250 3.471272 2.149186 2.651194 11 H 5.252062 4.221689 2.803293 2.109476 3.261913 12 H 5.162884 4.234737 2.766347 2.109328 3.287549 13 H 2.870344 2.199346 1.102853 2.067539 3.298804 14 H 2.707559 2.163993 1.105970 2.071780 3.229734 15 H 2.146501 1.095887 2.159645 2.811582 2.780411 16 H 2.164730 1.095288 2.171873 2.932545 3.056949 17 C 1.534762 2.513693 3.887738 5.085503 5.310268 18 H 2.173304 3.474030 4.708908 6.005993 6.345259 19 H 2.185733 2.790453 4.246911 5.334606 5.411123 20 H 2.174081 2.738342 4.128969 5.144344 5.158796 21 C 1.535993 2.560138 3.103075 4.520013 5.332942 22 H 2.171411 3.506111 4.094082 5.543416 6.366485 23 H 2.190103 2.845798 2.804935 4.182694 5.240268 24 H 2.185328 2.821084 3.491535 4.753957 5.414671 25 O 1.441904 2.362092 2.809933 4.124847 4.859549 26 H 1.968129 3.218252 3.672792 5.036174 5.822501 6 7 8 9 10 6 H 0.000000 7 H 1.799185 0.000000 8 H 1.804506 1.730186 0.000000 9 C 2.661833 3.260944 3.295610 0.000000 10 H 2.307417 3.408592 3.475850 1.088865 0.000000 11 H 3.415389 4.108399 3.747590 1.099859 1.793276 12 H 3.472838 3.734747 4.138387 1.099937 1.795064 13 H 4.119264 3.780515 3.393888 2.672010 3.694944 14 H 4.081322 3.254839 3.701349 2.759993 3.735016 15 H 3.839753 2.313411 2.706348 4.231458 4.882374 16 H 4.084587 3.192550 2.481971 4.282033 4.994177 17 C 6.391126 4.949231 4.962369 6.393353 7.229275 18 H 7.430309 5.971962 6.035857 7.235827 8.128226 19 H 6.464079 5.166953 4.849113 6.687107 7.472002 20 H 6.203125 4.589532 4.892743 6.508965 7.250837 21 C 6.362240 5.420494 5.073404 5.448075 6.456965 22 H 7.408643 6.369720 6.124428 6.429027 7.461509 23 H 6.194025 5.462991 5.127323 4.852517 5.908745 24 H 6.413665 5.621312 4.948539 5.727333 6.672085 25 O 5.881141 4.522053 5.001030 5.096002 6.040629 26 H 6.844733 5.491535 5.930952 5.925017 6.905620 11 12 13 14 15 11 H 0.000000 12 H 1.741291 0.000000 13 H 2.486474 2.935895 0.000000 14 H 3.148810 2.535756 1.715007 0.000000 15 H 4.757971 4.495252 3.094161 2.565697 0.000000 16 H 4.424645 4.810895 2.537881 3.075020 1.765542 17 C 6.629448 6.540275 4.302231 4.105240 2.648412 18 H 7.421682 7.281812 5.010328 4.771007 3.660407 19 H 6.839926 6.996711 4.558753 4.707276 3.014004 20 H 6.914628 6.630388 4.777342 4.269677 2.410445 21 C 5.302030 5.549150 2.830223 3.331024 3.481538 22 H 6.277849 6.424051 3.832469 4.139346 4.299364 23 H 4.584070 4.871080 2.241343 2.919658 3.845959 24 H 5.480360 6.018612 3.117021 4.004422 3.784847 25 O 5.402746 4.872548 3.261060 2.363789 2.614391 26 H 6.149621 5.630435 3.948642 3.178238 3.520032 16 17 18 19 20 16 H 0.000000 17 C 2.771825 0.000000 18 H 3.778962 1.096241 0.000000 19 H 2.600021 1.095784 1.771984 0.000000 20 H 3.118179 1.094872 1.775900 1.779015 0.000000 21 C 2.785482 2.523018 2.752329 2.796466 3.478180 22 H 3.780075 2.733833 2.506063 3.099416 3.735952 23 H 3.177432 3.486126 3.745333 3.820751 4.331124 24 H 2.601091 2.807213 3.142633 2.635902 3.815295 25 O 3.320979 2.434481 2.723447 3.391642 2.667885 26 H 4.074539 2.656163 2.536302 3.654067 3.017692 21 22 23 24 25 21 C 0.000000 22 H 1.096584 0.000000 23 H 1.094602 1.767967 0.000000 24 H 1.095260 1.770006 1.777842 0.000000 25 O 2.440727 2.740850 2.679552 3.394579 0.000000 26 H 2.540291 2.429306 2.828378 3.571159 0.972390 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711273 -0.004499 -0.014648 2 6 0 -0.307559 0.595119 0.218365 3 6 0 0.806487 -0.435027 0.029769 4 6 0 2.206309 0.012202 0.018432 5 6 0 2.542780 1.434372 0.089488 6 1 0 3.612039 1.636085 0.097095 7 1 0 2.060386 1.949911 -0.757863 8 1 0 2.051654 1.877187 0.970772 9 6 0 3.274668 -0.998624 -0.075648 10 1 0 4.272098 -0.564174 -0.120519 11 1 0 3.200761 -1.684816 0.780722 12 1 0 3.096748 -1.632652 -0.956678 13 1 0 0.752338 -1.251639 0.769024 14 1 0 0.647309 -0.977661 -0.920695 15 1 0 -0.175155 1.415296 -0.496300 16 1 0 -0.266677 1.027762 1.223753 17 6 0 -2.757482 1.118125 0.011012 18 1 0 -3.754865 0.712672 -0.195337 19 1 0 -2.790017 1.609327 0.989993 20 1 0 -2.528463 1.871114 -0.750108 21 6 0 -2.062779 -1.090826 1.012783 22 1 0 -3.073350 -1.472674 0.824541 23 1 0 -1.372941 -1.938747 0.955286 24 1 0 -2.041591 -0.692858 2.032963 25 8 0 -1.644891 -0.576990 -1.336364 26 1 0 -2.478053 -1.053259 -1.493053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9553926 0.7619978 0.7024484 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.1762123400 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.42D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999976 -0.006935 0.000392 -0.000328 Ang= -0.80 deg. 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. 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. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1731. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1731 928. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1731. Iteration 1 A^-1*A deviation from orthogonality is 5.28D-15 for 1728 1712. Error on total polarization charges = 0.00747 SCF Done: E(RB3LYP) = -390.109115027 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085235 -0.000022016 0.000277946 2 6 -0.000364353 0.000318887 -0.000515935 3 6 0.000801750 -0.001850186 0.000394072 4 6 -0.000100585 0.000194883 -0.000145904 5 6 -0.000191628 -0.000458204 -0.000255070 6 1 -0.000084360 0.000069082 0.000105733 7 1 0.000256845 0.000186109 0.000113997 8 1 0.000280430 0.000082338 0.000198534 9 6 -0.000214198 0.001302870 -0.000214560 10 1 0.000141025 -0.000203834 0.000040466 11 1 -0.000359799 -0.000423006 0.000110067 12 1 0.000120050 -0.000341078 -0.000083773 13 1 -0.000138573 0.000510294 -0.000144821 14 1 -0.000222013 0.000743720 0.000282171 15 1 0.000192912 0.000048275 -0.000238744 16 1 0.000037000 -0.000054948 0.000049287 17 6 0.000012757 0.000025920 -0.000042366 18 1 -0.000044915 -0.000052799 -0.000000821 19 1 0.000029548 0.000026929 -0.000001193 20 1 -0.000069127 0.000046445 0.000004619 21 6 0.000148588 0.000163218 0.000017934 22 1 0.000010649 0.000034066 -0.000039027 23 1 0.000043762 -0.000076535 -0.000057248 24 1 -0.000079359 -0.000057003 -0.000018065 25 8 -0.000055942 -0.000277385 -0.000901867 26 1 -0.000065229 0.000063960 0.001064571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850186 RMS 0.000375023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052593 RMS 0.000214578 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -9.66D-05 DEPred=-5.40D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.2844D-01 3.8161D-01 Trust test= 1.79D+00 RLast= 1.27D-01 DXMaxT set to 4.93D-01 ITU= 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00013 0.00227 0.00237 0.00237 0.00239 Eigenvalues --- 0.00245 0.00342 0.00486 0.02068 0.02583 Eigenvalues --- 0.03802 0.04254 0.04619 0.04805 0.05387 Eigenvalues --- 0.05444 0.05551 0.05573 0.05896 0.06302 Eigenvalues --- 0.06649 0.06698 0.07227 0.07630 0.08356 Eigenvalues --- 0.10588 0.12211 0.13604 0.15455 0.15661 Eigenvalues --- 0.15956 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.16132 0.16486 Eigenvalues --- 0.16637 0.16843 0.18143 0.21687 0.23464 Eigenvalues --- 0.25203 0.26367 0.27934 0.28464 0.28516 Eigenvalues --- 0.28521 0.29043 0.30534 0.32675 0.34288 Eigenvalues --- 0.34429 0.34708 0.34796 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34844 0.34881 0.35003 Eigenvalues --- 0.39950 0.82135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-6.36366929D-04. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.79629 0.00000 -1.66928 -0.12701 0.00000 Iteration 1 RMS(Cart)= 0.03838119 RMS(Int)= 0.00070132 Iteration 2 RMS(Cart)= 0.00085365 RMS(Int)= 0.00008788 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00008788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91793 -0.00032 -0.00911 0.00528 -0.00384 2.91409 R2 2.90028 0.00008 0.00272 -0.00212 0.00060 2.90088 R3 2.90261 0.00006 0.00362 -0.00268 0.00094 2.90354 R4 2.72480 -0.00027 -0.00007 0.00407 0.00401 2.72881 R5 2.88941 0.00041 0.00627 -0.00718 -0.00091 2.88850 R6 2.07093 -0.00015 -0.00171 0.00129 -0.00042 2.07051 R7 2.06979 0.00004 0.00131 -0.00118 0.00013 2.06992 R8 2.77709 -0.00011 -0.00681 -0.00502 -0.01183 2.76526 R9 2.08409 -0.00043 -0.00332 0.00120 -0.00211 2.08198 R10 2.08998 0.00037 -0.00187 0.00506 0.00319 2.09317 R11 2.76497 -0.00013 -0.00142 0.00373 0.00231 2.76728 R12 2.78503 -0.00035 -0.00320 0.00292 -0.00028 2.78475 R13 2.05630 0.00009 0.00103 -0.00125 -0.00022 2.05608 R14 2.08427 -0.00001 -0.00180 0.00181 0.00002 2.08428 R15 2.08209 -0.00028 -0.00206 0.00013 -0.00193 2.08016 R16 2.05766 0.00001 -0.00018 0.00018 -0.00000 2.05766 R17 2.07843 0.00017 -0.00015 -0.00075 -0.00090 2.07753 R18 2.07858 -0.00014 -0.00064 -0.00035 -0.00098 2.07760 R19 2.07160 -0.00001 -0.00019 -0.00134 -0.00153 2.07007 R20 2.07073 -0.00004 -0.00071 0.00053 -0.00018 2.07055 R21 2.06901 0.00007 0.00089 -0.00120 -0.00031 2.06870 R22 2.07224 0.00004 -0.00121 0.00058 -0.00063 2.07161 R23 2.06850 0.00003 -0.00023 -0.00021 -0.00044 2.06805 R24 2.06974 0.00008 0.00083 -0.00145 -0.00062 2.06912 R25 1.83755 -0.00105 -0.01436 0.00969 -0.00467 1.83288 A1 1.91041 0.00003 -0.00587 0.00390 -0.00197 1.90845 A2 1.96248 0.00017 0.00807 -0.01163 -0.00356 1.95892 A3 1.82415 -0.00022 -0.00474 0.00370 -0.00103 1.82313 A4 1.92852 -0.00011 -0.00112 0.00304 0.00191 1.93043 A5 1.91466 0.00009 0.00512 -0.00239 0.00271 1.91738 A6 1.92078 0.00003 -0.00156 0.00344 0.00188 1.92266 A7 1.96288 0.00004 0.00493 -0.01378 -0.00890 1.95399 A8 1.87764 -0.00016 -0.01303 0.01345 0.00040 1.87804 A9 1.90270 0.00007 0.00630 -0.00736 -0.00109 1.90161 A10 1.91321 0.00001 -0.01364 0.01595 0.00227 1.91548 A11 1.93067 -0.00004 0.00468 -0.00067 0.00396 1.93462 A12 1.87389 0.00008 0.01078 -0.00702 0.00378 1.87766 A13 2.08282 0.00050 -0.02140 0.00828 -0.01331 2.06951 A14 1.96104 -0.00017 0.00334 0.00304 0.00626 1.96730 A15 1.90890 -0.00016 0.00719 -0.01036 -0.00351 1.90539 A16 1.85176 0.00012 -0.00526 0.01365 0.00839 1.86014 A17 1.85436 -0.00052 -0.01114 0.00294 -0.00838 1.84599 A18 1.77797 0.00019 0.03628 -0.02235 0.01389 1.79186 A19 2.11119 0.00056 0.00055 -0.00347 -0.00339 2.10780 A20 2.07404 -0.00047 -0.00662 0.01035 0.00328 2.07732 A21 2.09793 -0.00010 0.00699 -0.00658 -0.00006 2.09787 A22 1.98941 0.00012 -0.00471 -0.00339 -0.00815 1.98125 A23 1.89277 -0.00022 -0.00172 -0.00128 -0.00304 1.88973 A24 1.90391 0.00003 -0.00631 0.01150 0.00517 1.90908 A25 1.92677 -0.00010 -0.00124 -0.00168 -0.00298 1.92378 A26 1.93684 -0.00009 -0.00556 0.00765 0.00205 1.93889 A27 1.80461 0.00027 0.02221 -0.01380 0.00841 1.81302 A28 1.97470 0.00028 0.00327 -0.01112 -0.00787 1.96683 A29 1.90657 -0.00073 -0.00940 0.00634 -0.00309 1.90348 A30 1.90628 0.00035 -0.00437 0.00574 0.00136 1.90764 A31 1.92045 -0.00009 -0.00065 0.00032 -0.00037 1.92008 A32 1.92320 0.00003 0.00021 0.00149 0.00170 1.92489 A33 1.82675 0.00013 0.01143 -0.00192 0.00951 1.83625 A34 1.92465 0.00006 -0.00205 -0.00084 -0.00290 1.92176 A35 1.94235 -0.00005 -0.00075 -0.00042 -0.00116 1.94119 A36 1.92714 0.00006 0.00156 -0.00331 -0.00175 1.92538 A37 1.88278 -0.00003 0.00168 0.00188 0.00356 1.88634 A38 1.89001 -0.00003 0.00014 0.00177 0.00191 1.89193 A39 1.89546 -0.00001 -0.00054 0.00112 0.00058 1.89603 A40 1.92021 -0.00006 -0.00612 0.00512 -0.00100 1.91921 A41 1.94819 0.00017 0.00813 -0.00731 0.00083 1.94902 A42 1.94082 -0.00005 -0.00247 -0.00114 -0.00362 1.93721 A43 1.87761 -0.00005 -0.00219 0.00463 0.00245 1.88006 A44 1.87995 0.00001 0.00181 -0.00047 0.00133 1.88127 A45 1.89463 -0.00003 0.00072 -0.00048 0.00023 1.89487 A46 1.87835 0.00031 0.00003 -0.00700 -0.00697 1.87137 D1 -3.01406 0.00003 0.07558 -0.04565 0.02993 -2.98413 D2 -0.90557 -0.00004 0.05282 -0.02526 0.02757 -0.87800 D3 1.12124 0.00001 0.06183 -0.03013 0.03167 1.15292 D4 1.11871 0.00002 0.07567 -0.04432 0.03136 1.15006 D5 -3.05599 -0.00005 0.05291 -0.02393 0.02899 -3.02699 D6 -1.02917 0.00000 0.06192 -0.02880 0.03310 -0.99608 D7 -0.96435 0.00003 0.07619 -0.04460 0.03161 -0.93274 D8 1.14415 -0.00004 0.05343 -0.02421 0.02924 1.17339 D9 -3.11223 0.00001 0.06245 -0.02908 0.03335 -3.07888 D10 3.09997 -0.00008 -0.03042 0.02154 -0.00889 3.09108 D11 -1.09444 -0.00011 -0.03016 0.02308 -0.00709 -1.10153 D12 1.01193 -0.00012 -0.03029 0.02198 -0.00831 1.00362 D13 -1.01284 0.00008 -0.02504 0.01158 -0.01346 -1.02630 D14 1.07594 0.00005 -0.02477 0.01311 -0.01166 1.06428 D15 -3.10087 0.00005 -0.02490 0.01202 -0.01288 -3.11376 D16 1.10794 0.00011 -0.02434 0.01627 -0.00806 1.09988 D17 -3.08647 0.00008 -0.02408 0.01781 -0.00626 -3.09273 D18 -0.98010 0.00007 -0.02420 0.01672 -0.00748 -0.98758 D19 3.11989 0.00007 -0.02720 0.01709 -0.01010 3.10978 D20 -1.08017 0.00008 -0.02875 0.02159 -0.00716 -1.08733 D21 1.03854 0.00012 -0.02391 0.01509 -0.00882 1.02972 D22 0.97964 -0.00001 -0.02451 0.01808 -0.00643 0.97320 D23 3.06277 -0.00001 -0.02606 0.02257 -0.00350 3.05928 D24 -1.10171 0.00004 -0.02122 0.01607 -0.00515 -1.10686 D25 -1.13752 -0.00007 -0.02916 0.01681 -0.01235 -1.14986 D26 0.94562 -0.00006 -0.03071 0.02131 -0.00941 0.93621 D27 3.06432 -0.00002 -0.02587 0.01480 -0.01106 3.05326 D28 3.03643 0.00003 0.08823 -0.11214 -0.02390 3.01253 D29 -1.19996 -0.00001 0.08131 -0.10675 -0.02545 -1.22541 D30 0.92546 -0.00007 0.08223 -0.10230 -0.02006 0.90539 D31 2.98491 -0.00039 0.01838 -0.03317 -0.01477 2.97013 D32 -1.11475 0.00006 -0.00555 -0.00289 -0.00847 -1.12322 D33 0.84628 0.00009 0.04420 -0.03443 0.00979 0.85607 D34 0.89696 -0.00022 0.04095 -0.05205 -0.01108 0.88588 D35 3.08050 0.00023 0.01703 -0.02176 -0.00478 3.07572 D36 -1.24166 0.00026 0.06677 -0.05330 0.01348 -1.22818 D37 -1.16615 -0.00030 0.03328 -0.05287 -0.01958 -1.18573 D38 1.01738 0.00015 0.00935 -0.02259 -0.01328 1.00410 D39 2.97840 0.00018 0.05910 -0.05413 0.00499 2.98340 D40 -0.07629 0.00004 -0.03587 -0.02351 -0.05936 -0.13565 D41 3.07268 0.00006 0.02459 -0.07021 -0.04577 3.02691 D42 -2.31123 -0.00023 -0.01794 -0.04728 -0.06520 -2.37643 D43 0.83774 -0.00022 0.04251 -0.09397 -0.05161 0.78613 D44 2.08902 -0.00028 -0.05190 -0.02898 -0.08067 2.00835 D45 -1.04520 -0.00026 0.00856 -0.07568 -0.06707 -1.11227 D46 3.11738 0.00006 0.03743 -0.03270 0.00479 3.12217 D47 -1.01203 -0.00014 0.03123 -0.03819 -0.00687 -1.01890 D48 0.94193 0.00007 0.05321 -0.04925 0.00402 0.94596 D49 -0.03169 0.00004 -0.02357 0.01471 -0.00895 -0.04064 D50 2.12208 -0.00016 -0.02976 0.00921 -0.02061 2.10148 D51 -2.20714 0.00005 -0.00779 -0.00185 -0.00972 -2.21685 D52 3.09763 0.00013 -0.06699 0.01726 -0.04975 3.04788 D53 -1.03987 -0.00032 -0.07249 0.01463 -0.05784 -1.09772 D54 0.94861 -0.00037 -0.06632 0.01884 -0.04748 0.90113 D55 -0.03664 0.00015 -0.00713 -0.02908 -0.03622 -0.07286 D56 2.10904 -0.00031 -0.01262 -0.03171 -0.04432 2.06472 D57 -2.18566 -0.00035 -0.00645 -0.02751 -0.03395 -2.21961 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.123075 0.001800 NO RMS Displacement 0.038430 0.001200 NO Predicted change in Energy=-2.927244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009995 -0.072095 0.011910 2 6 0 -0.066181 -0.215165 1.546301 3 6 0 1.316877 -0.083250 2.183595 4 6 0 1.409111 0.022871 3.640136 5 6 0 0.203834 0.173348 4.458106 6 1 0 0.407060 0.221858 5.525887 7 1 0 -0.326061 1.083007 4.129106 8 1 0 -0.499598 -0.640727 4.225359 9 6 0 2.738524 0.003144 4.275627 10 1 0 2.693751 0.181508 5.348850 11 1 0 3.218082 -0.965555 4.074909 12 1 0 3.383770 0.750209 3.791615 13 1 0 2.002605 -0.891574 1.883250 14 1 0 1.816934 0.820592 1.783694 15 1 0 -0.726458 0.571257 1.928477 16 1 0 -0.520625 -1.179680 1.797294 17 6 0 -1.438534 0.012674 -0.543570 18 1 0 -1.412492 0.166271 -1.627869 19 1 0 -1.997017 -0.908623 -0.343969 20 1 0 -1.974132 0.851960 -0.088462 21 6 0 0.760752 -1.223808 -0.651647 22 1 0 0.749989 -1.102614 -1.741125 23 1 0 1.806362 -1.248744 -0.329597 24 1 0 0.300823 -2.189584 -0.417941 25 8 0 0.677073 1.178708 -0.208624 26 1 0 0.839958 1.252684 -1.161902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542071 0.000000 3 C 2.544981 1.528527 0.000000 4 C 3.897038 2.572410 1.463311 0.000000 5 C 4.458096 2.949992 2.545212 1.464381 0.000000 6 H 5.537534 4.031383 3.477322 2.144705 1.088031 7 H 4.287827 2.902356 2.800788 2.091364 1.102955 8 H 4.279743 2.747053 2.789114 2.103810 1.100775 9 C 5.073391 3.919598 2.530838 1.473627 2.546943 10 H 5.988112 4.715289 3.461895 2.143634 2.644462 11 H 5.265616 4.212283 2.823138 2.106749 3.244939 12 H 5.145872 4.227948 2.748168 2.109797 3.299844 13 H 2.867755 2.202485 1.101734 2.067631 3.316553 14 H 2.696995 2.162238 1.107660 2.061323 3.189591 15 H 2.144866 1.095666 2.160714 2.791265 2.724481 16 H 2.162194 1.095356 2.174350 2.926786 3.071716 17 C 1.535079 2.510543 3.878005 5.060888 5.266873 18 H 2.170873 3.468919 4.694568 5.977782 6.296955 19 H 2.185105 2.789647 4.248731 5.323766 5.392061 20 H 2.172967 2.729740 4.107019 5.102565 5.086780 21 C 1.536489 2.555808 3.106243 4.515970 5.326516 22 H 2.170870 3.501552 4.094373 5.537069 6.352702 23 H 2.190954 2.844942 2.813202 4.187314 5.245240 24 H 2.182919 2.809140 3.498142 4.753025 5.419288 25 O 1.444024 2.361158 2.779316 4.084702 4.797194 26 H 1.963491 3.210925 3.633803 4.989584 5.757961 6 7 8 9 10 6 H 0.000000 7 H 1.797232 0.000000 8 H 1.804842 1.735120 0.000000 9 C 2.654564 3.252576 3.301898 0.000000 10 H 2.293888 3.379310 3.483644 1.088864 0.000000 11 H 3.378924 4.093958 3.734875 1.099382 1.792652 12 H 3.485349 3.739987 4.147696 1.099416 1.795697 13 H 4.129685 3.790188 3.436483 2.658113 3.693179 14 H 4.043542 3.187827 3.669264 2.779798 3.726603 15 H 3.787915 2.294553 2.606921 4.223502 4.852699 16 H 4.089903 3.254989 2.487249 4.261837 4.979819 17 C 6.347306 4.921089 4.904204 6.377505 7.198951 18 H 7.381739 5.929881 5.978703 7.218643 8.095435 19 H 6.443041 5.173692 4.815889 6.678123 7.456532 20 H 6.130907 4.534027 4.797022 6.478803 7.197430 21 C 6.354288 5.418317 5.070863 5.449314 6.458898 22 H 7.394679 6.355661 6.113406 6.432595 7.462903 23 H 6.197371 5.464826 5.141474 4.862534 5.922655 24 H 6.415250 5.637240 4.959825 5.725384 6.678627 25 O 5.820058 4.453239 4.935088 5.073464 5.995574 26 H 6.780599 5.420623 5.865322 5.893440 6.853748 11 12 13 14 15 11 H 0.000000 12 H 1.746869 0.000000 13 H 2.507235 2.871398 0.000000 14 H 3.225400 2.547877 1.725080 0.000000 15 H 4.746405 4.516336 3.096726 2.559682 0.000000 16 H 4.383071 4.790208 2.541080 3.076598 1.767868 17 C 6.631090 6.526286 4.306804 4.082519 2.632505 18 H 7.432693 7.260573 5.010976 4.743004 3.644482 19 H 6.835714 6.986247 4.577966 4.697165 2.994724 20 H 6.898993 6.616077 4.768857 4.228254 2.388206 21 C 5.333432 5.524450 2.842232 3.350519 3.477224 22 H 6.319535 6.401638 3.840531 4.154690 4.295080 23 H 4.633878 4.844422 2.250061 2.957747 3.850517 24 H 5.494939 5.988932 3.142669 4.025786 3.766062 25 O 5.422476 4.848890 3.227854 2.323115 2.627945 26 H 6.164435 5.591136 3.901608 3.133325 3.531069 16 17 18 19 20 16 H 0.000000 17 C 2.782789 0.000000 18 H 3.786654 1.095433 0.000000 19 H 2.614997 1.095689 1.773547 0.000000 20 H 3.129907 1.094709 1.776339 1.779174 0.000000 21 C 2.764270 2.525356 2.758317 2.792722 3.479306 22 H 3.760427 2.732697 2.509824 3.087996 3.737978 23 H 3.153301 3.488023 3.748172 3.818583 4.331654 24 H 2.569426 2.809107 3.154271 2.631806 3.812474 25 O 3.319665 2.438773 2.721316 3.395000 2.673965 26 H 4.065025 2.666736 2.543806 3.659056 3.038413 21 22 23 24 25 21 C 0.000000 22 H 1.096251 0.000000 23 H 1.094366 1.769092 0.000000 24 H 1.094932 1.770329 1.777535 0.000000 25 O 2.444453 2.749237 2.680009 3.395698 0.000000 26 H 2.529752 2.427143 2.807812 3.562773 0.969920 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703842 -0.005364 -0.013498 2 6 0 -0.303943 0.580335 0.260766 3 6 0 0.802485 -0.446082 0.018521 4 6 0 2.193004 0.009685 0.022201 5 6 0 2.513258 1.437305 0.083448 6 1 0 3.581690 1.642292 0.099041 7 1 0 2.042131 1.934816 -0.780862 8 1 0 2.010841 1.887407 0.953328 9 6 0 3.272983 -0.989229 -0.063773 10 1 0 4.259275 -0.535404 -0.146811 11 1 0 3.231537 -1.639886 0.821421 12 1 0 3.085923 -1.653892 -0.919312 13 1 0 0.749806 -1.300250 0.712380 14 1 0 0.645167 -0.924502 -0.968026 15 1 0 -0.166584 1.437508 -0.407719 16 1 0 -0.270121 0.954417 1.289709 17 6 0 -2.743918 1.122960 0.026444 18 1 0 -3.736488 0.729038 -0.217693 19 1 0 -2.794784 1.580473 1.020742 20 1 0 -2.491088 1.898949 -0.703149 21 6 0 -2.073854 -1.117288 0.980240 22 1 0 -3.085876 -1.483702 0.772108 23 1 0 -1.389879 -1.968465 0.907340 24 1 0 -2.058155 -0.744569 2.009662 25 8 0 -1.614157 -0.542689 -1.350825 26 1 0 -2.437170 -1.026647 -1.521646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9551758 0.7686753 0.7080672 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0771170168 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.37D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 -0.008109 0.001435 -0.000632 Ang= -0.95 deg. 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. 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. Inv3: Mode=1 IEnd= 9124608. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 521. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1602 333. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 521. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-10 for 1530 1479. Iteration 2 A*A^-1 deviation from unit magnitude is 3.33D-15 for 260. Iteration 2 A*A^-1 deviation from orthogonality is 5.07D-15 for 1327 252. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 257. Iteration 2 A^-1*A deviation from orthogonality is 7.99D-16 for 1309 262. Error on total polarization charges = 0.00747 SCF Done: E(RB3LYP) = -390.109126924 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129480 0.000043141 0.000761747 2 6 0.000319150 0.000755741 -0.002227405 3 6 -0.000696612 -0.003393619 0.000279135 4 6 -0.000014185 0.001453580 0.002280960 5 6 0.001175274 -0.000575111 0.000894376 6 1 -0.000638215 0.000024984 0.000432848 7 1 0.000085926 0.000013093 0.000106305 8 1 0.000054060 0.000175275 0.000169767 9 6 -0.001352712 0.002574973 0.000470898 10 1 0.000820879 -0.000527290 0.000239681 11 1 -0.000035419 -0.000748425 -0.000031825 12 1 0.000611234 -0.001050865 -0.000285875 13 1 0.000272894 0.001235811 -0.001016205 14 1 -0.000178862 0.000036936 -0.000028653 15 1 0.000340885 -0.000137732 -0.000108336 16 1 0.000176729 0.000165256 0.000628180 17 6 0.001090758 0.000359696 -0.000094260 18 1 -0.000512305 -0.000118716 -0.000530270 19 1 0.000010772 0.000030586 -0.000120403 20 1 -0.000224734 0.000136293 -0.000181914 21 6 -0.000372426 0.000931230 -0.000094327 22 1 0.000249602 -0.000128067 -0.000310811 23 1 0.000138088 -0.000033935 -0.000029746 24 1 -0.000073828 -0.000271639 -0.000202949 25 8 -0.001682233 -0.001927946 0.000229812 26 1 0.000564760 0.000976750 -0.001230732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393619 RMS 0.000852011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004406672 RMS 0.000807767 Search for a local minimum. Step number 9 out of a maximum of 138 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 4 5 6 7 8 9 DE= -1.19D-05 DEPred=-2.93D-05 R= 4.06D-01 Trust test= 4.06D-01 RLast= 2.26D-01 DXMaxT set to 4.93D-01 ITU= 0 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00016 0.00218 0.00237 0.00237 0.00239 Eigenvalues --- 0.00246 0.00352 0.00446 0.02126 0.02699 Eigenvalues --- 0.03852 0.04210 0.04477 0.04813 0.05408 Eigenvalues --- 0.05458 0.05566 0.05589 0.05980 0.06354 Eigenvalues --- 0.06666 0.06704 0.07092 0.07522 0.08266 Eigenvalues --- 0.10456 0.12172 0.13536 0.15399 0.15670 Eigenvalues --- 0.15957 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16025 0.16176 0.16480 Eigenvalues --- 0.16588 0.17162 0.18068 0.21579 0.23671 Eigenvalues --- 0.25369 0.26452 0.28032 0.28375 0.28521 Eigenvalues --- 0.28528 0.28797 0.30556 0.32682 0.34154 Eigenvalues --- 0.34398 0.34708 0.34794 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34825 0.34856 0.34915 0.34960 Eigenvalues --- 0.41682 0.51977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-7.07496202D-04. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.76831 -2.00000 0.00000 0.81686 0.67206 RFO-DIIS coefs: 0.74276 Iteration 1 RMS(Cart)= 0.05750776 RMS(Int)= 0.00108873 Iteration 2 RMS(Cart)= 0.00152833 RMS(Int)= 0.00010626 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00010626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91409 0.00177 0.00291 0.00150 0.00441 2.91850 R2 2.90088 0.00001 -0.00096 0.00117 0.00021 2.90109 R3 2.90354 -0.00011 -0.00142 0.00165 0.00024 2.90378 R4 2.72881 -0.00121 -0.00489 0.00519 0.00030 2.72911 R5 2.88850 0.00147 0.00116 -0.00112 0.00004 2.88854 R6 2.07051 -0.00034 0.00052 -0.00103 -0.00051 2.07000 R7 2.06992 -0.00007 -0.00041 0.00098 0.00056 2.07049 R8 2.76526 0.00441 0.01458 -0.01672 -0.00214 2.76312 R9 2.08198 -0.00046 0.00289 -0.00418 -0.00129 2.08069 R10 2.09317 -0.00004 -0.00460 0.00776 0.00317 2.09634 R11 2.76728 0.00031 -0.00326 0.00475 0.00149 2.76877 R12 2.78475 0.00020 -0.00003 0.00035 0.00032 2.78508 R13 2.05608 0.00031 0.00028 -0.00024 0.00004 2.05612 R14 2.08428 -0.00006 -0.00028 0.00115 0.00087 2.08515 R15 2.08016 -0.00020 0.00236 -0.00324 -0.00088 2.07929 R16 2.05766 0.00012 -0.00000 0.00012 0.00011 2.05777 R17 2.07753 0.00064 0.00085 -0.00041 0.00044 2.07797 R18 2.07760 -0.00023 0.00140 -0.00202 -0.00063 2.07697 R19 2.07007 0.00050 0.00173 -0.00169 0.00005 2.07011 R20 2.07055 -0.00005 0.00015 -0.00006 0.00009 2.07064 R21 2.06870 0.00013 0.00039 -0.00048 -0.00009 2.06861 R22 2.07161 0.00029 0.00079 -0.00071 0.00009 2.07170 R23 2.06805 0.00013 0.00064 -0.00078 -0.00014 2.06792 R24 2.06912 0.00023 0.00081 -0.00105 -0.00024 2.06888 R25 1.83288 0.00138 0.00575 -0.00685 -0.00110 1.83178 A1 1.90845 0.00046 0.00248 -0.00121 0.00127 1.90972 A2 1.95892 0.00020 0.00379 -0.00359 0.00020 1.95911 A3 1.82313 0.00002 -0.00010 0.00329 0.00318 1.82631 A4 1.93043 -0.00033 -0.00193 0.00156 -0.00035 1.93008 A5 1.91738 -0.00037 -0.00210 -0.00203 -0.00411 1.91327 A6 1.92266 0.00004 -0.00214 0.00199 -0.00015 1.92251 A7 1.95399 0.00173 0.00942 -0.00861 0.00086 1.95485 A8 1.87804 -0.00060 -0.00080 0.00203 0.00120 1.87924 A9 1.90161 -0.00003 0.00159 -0.00112 0.00051 1.90212 A10 1.91548 -0.00031 -0.00323 0.00578 0.00256 1.91804 A11 1.93462 -0.00108 -0.00349 -0.00033 -0.00370 1.93092 A12 1.87766 0.00026 -0.00413 0.00274 -0.00139 1.87628 A13 2.06951 0.00387 0.01492 -0.01048 0.00470 2.07421 A14 1.96730 -0.00131 -0.00809 0.00993 0.00182 1.96912 A15 1.90539 -0.00109 0.00543 -0.01210 -0.00615 1.89924 A16 1.86014 -0.00066 -0.01124 0.01751 0.00618 1.86633 A17 1.84599 -0.00144 0.01139 -0.01833 -0.00654 1.83944 A18 1.79186 0.00014 -0.01699 0.01554 -0.00148 1.79038 A19 2.10780 0.00253 0.00319 -0.00204 0.00165 2.10945 A20 2.07732 -0.00161 -0.00466 0.00452 0.00036 2.07768 A21 2.09787 -0.00092 0.00019 -0.00264 -0.00196 2.09592 A22 1.98125 0.00100 0.01017 -0.01071 -0.00048 1.98077 A23 1.88973 -0.00021 0.00366 -0.00592 -0.00217 1.88756 A24 1.90908 0.00001 -0.00692 0.01071 0.00380 1.91287 A25 1.92378 -0.00038 0.00420 -0.00722 -0.00289 1.92089 A26 1.93889 -0.00047 -0.00284 0.00423 0.00138 1.94027 A27 1.81302 -0.00003 -0.01026 0.01059 0.00034 1.81336 A28 1.96683 0.00138 0.00947 -0.00897 0.00055 1.96737 A29 1.90348 -0.00107 0.00461 -0.00867 -0.00400 1.89948 A30 1.90764 0.00080 -0.00246 0.00543 0.00298 1.91063 A31 1.92008 -0.00056 0.00084 -0.00269 -0.00175 1.91832 A32 1.92489 -0.00021 -0.00258 0.00454 0.00195 1.92684 A33 1.83625 -0.00047 -0.01150 0.01167 0.00019 1.83644 A34 1.92176 0.00068 0.00363 -0.00349 0.00014 1.92190 A35 1.94119 -0.00013 0.00142 -0.00207 -0.00064 1.94055 A36 1.92538 0.00028 0.00206 -0.00230 -0.00024 1.92515 A37 1.88634 -0.00038 -0.00485 0.00605 0.00120 1.88754 A38 1.89193 -0.00039 -0.00194 0.00155 -0.00038 1.89155 A39 1.89603 -0.00008 -0.00062 0.00056 -0.00005 1.89598 A40 1.91921 0.00032 0.00037 0.00134 0.00171 1.92092 A41 1.94902 -0.00002 -0.00105 0.00134 0.00029 1.94931 A42 1.93721 0.00022 0.00474 -0.00600 -0.00125 1.93596 A43 1.88006 -0.00022 -0.00266 0.00264 -0.00003 1.88004 A44 1.88127 -0.00026 -0.00164 0.00134 -0.00029 1.88099 A45 1.89487 -0.00007 -0.00005 -0.00041 -0.00045 1.89442 A46 1.87137 0.00171 0.00905 -0.00884 0.00021 1.87158 D1 -2.98413 -0.00026 -0.02259 -0.01194 -0.03455 -3.01868 D2 -0.87800 0.00002 -0.02136 -0.00869 -0.03007 -0.90806 D3 1.15292 -0.00002 -0.02588 -0.00494 -0.03079 1.12213 D4 1.15006 -0.00030 -0.02453 -0.01060 -0.03515 1.11491 D5 -3.02699 -0.00002 -0.02330 -0.00735 -0.03066 -3.05765 D6 -0.99608 -0.00006 -0.02782 -0.00361 -0.03138 -1.02746 D7 -0.93274 -0.00046 -0.02388 -0.01312 -0.03703 -0.96977 D8 1.17339 -0.00019 -0.02265 -0.00987 -0.03254 1.14085 D9 -3.07888 -0.00023 -0.02717 -0.00613 -0.03327 -3.11215 D10 3.09108 0.00004 0.01382 -0.01185 0.00197 3.09304 D11 -1.10153 -0.00008 0.01105 -0.00790 0.00314 -1.09838 D12 1.00362 -0.00008 0.01259 -0.01010 0.00249 1.00612 D13 -1.02630 0.00039 0.01903 -0.01617 0.00286 -1.02344 D14 1.06428 0.00027 0.01626 -0.01223 0.00403 1.06831 D15 -3.11376 0.00027 0.01780 -0.01442 0.00338 -3.11037 D16 1.09988 -0.00003 0.01372 -0.01400 -0.00029 1.09959 D17 -3.09273 -0.00015 0.01095 -0.01006 0.00089 -3.09184 D18 -0.98758 -0.00015 0.01250 -0.01226 0.00024 -0.98734 D19 3.10978 0.00020 0.01801 -0.01730 0.00071 3.11049 D20 -1.08733 0.00013 0.01424 -0.01225 0.00200 -1.08533 D21 1.02972 0.00017 0.01680 -0.01604 0.00076 1.03048 D22 0.97320 -0.00029 0.01353 -0.01433 -0.00081 0.97239 D23 3.05928 -0.00037 0.00975 -0.00928 0.00048 3.05975 D24 -1.10686 -0.00032 0.01231 -0.01307 -0.00076 -1.10763 D25 -1.14986 0.00037 0.01882 -0.01414 0.00468 -1.14518 D26 0.93621 0.00029 0.01505 -0.00909 0.00597 0.94218 D27 3.05326 0.00034 0.01760 -0.01288 0.00473 3.05798 D28 3.01253 0.00002 0.03291 -0.04557 -0.01265 2.99987 D29 -1.22541 0.00039 0.03475 -0.04617 -0.01143 -1.23684 D30 0.90539 -0.00025 0.02959 -0.04426 -0.01466 0.89073 D31 2.97013 -0.00049 0.01815 -0.02661 -0.00852 2.96161 D32 -1.12322 0.00077 0.00759 -0.00102 0.00661 -1.11661 D33 0.85607 -0.00045 -0.01412 0.01617 0.00210 0.85817 D34 0.88588 -0.00063 0.01528 -0.02749 -0.01229 0.87360 D35 3.07572 0.00063 0.00472 -0.00189 0.00284 3.07856 D36 -1.22818 -0.00060 -0.01698 0.01529 -0.00167 -1.22985 D37 -1.18573 -0.00009 0.02447 -0.03431 -0.00990 -1.19563 D38 1.00410 0.00117 0.01391 -0.00872 0.00523 1.00933 D39 2.98340 -0.00005 -0.00779 0.00847 0.00072 2.98412 D40 -0.13565 0.00002 0.09156 -0.14073 -0.04907 -0.18473 D41 3.02691 -0.00015 0.08041 -0.13227 -0.05170 2.97521 D42 -2.37643 -0.00067 0.10105 -0.16241 -0.06136 -2.43779 D43 0.78613 -0.00084 0.08990 -0.15395 -0.06398 0.72215 D44 2.00835 0.00003 0.11999 -0.17925 -0.05946 1.94889 D45 -1.11227 -0.00014 0.10884 -0.17079 -0.06208 -1.17436 D46 3.12217 -0.00010 -0.00400 -0.00326 -0.00723 3.11494 D47 -1.01890 -0.00007 0.01128 -0.02403 -0.01283 -1.03173 D48 0.94596 -0.00021 -0.00234 -0.00927 -0.01164 0.93432 D49 -0.04064 0.00007 0.00710 -0.01173 -0.00455 -0.04519 D50 2.10148 0.00010 0.02238 -0.03250 -0.01015 2.09133 D51 -2.21685 -0.00004 0.00876 -0.01774 -0.00896 -2.22582 D52 3.04788 0.00042 0.08066 -0.11177 -0.03106 3.01683 D53 -1.09772 -0.00014 0.09171 -0.12747 -0.03578 -1.13350 D54 0.90113 -0.00085 0.07925 -0.11537 -0.03612 0.86501 D55 -0.07286 0.00021 0.06964 -0.10337 -0.03370 -0.10656 D56 2.06472 -0.00035 0.08069 -0.11907 -0.03842 2.02630 D57 -2.21961 -0.00106 0.06822 -0.10697 -0.03876 -2.25838 Item Value Threshold Converged? Maximum Force 0.004407 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.239510 0.001800 NO RMS Displacement 0.057616 0.001200 NO Predicted change in Energy=-2.215474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019678 -0.067590 0.012367 2 6 0 -0.073079 -0.220297 1.548275 3 6 0 1.309671 -0.085340 2.185652 4 6 0 1.408213 0.023632 3.640433 5 6 0 0.213007 0.235733 4.460929 6 1 0 0.420663 0.272513 5.528345 7 1 0 -0.264785 1.175668 4.135717 8 1 0 -0.536129 -0.535840 4.228217 9 6 0 2.735389 -0.059537 4.275861 10 1 0 2.705273 0.156848 5.342644 11 1 0 3.146242 -1.065822 4.109302 12 1 0 3.429204 0.623465 3.765845 13 1 0 2.002302 -0.883347 1.876199 14 1 0 1.799384 0.827250 1.788178 15 1 0 -0.740080 0.556945 1.936736 16 1 0 -0.518805 -1.190377 1.794710 17 6 0 -1.448818 -0.036376 -0.547444 18 1 0 -1.425561 0.121306 -1.631243 19 1 0 -1.971778 -0.978976 -0.350842 20 1 0 -2.017412 0.780633 -0.091939 21 6 0 0.797824 -1.184342 -0.655274 22 1 0 0.785831 -1.059442 -1.744365 23 1 0 1.842551 -1.170479 -0.329954 24 1 0 0.375143 -2.168140 -0.427056 25 8 0 0.614540 1.211468 -0.205435 26 1 0 0.785302 1.289117 -1.156447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544405 0.000000 3 C 2.547676 1.528548 0.000000 4 C 3.900008 2.575044 1.462181 0.000000 5 C 4.464958 2.961986 2.546104 1.465168 0.000000 6 H 5.543969 4.040743 3.477354 2.145090 1.088050 7 H 4.313674 2.946239 2.805674 2.090793 1.103415 8 H 4.273100 2.737896 2.789624 2.106886 1.100311 9 C 5.076203 3.918298 2.530279 1.473799 2.546340 10 H 5.990625 4.717914 3.460197 2.144210 2.644813 11 H 5.272987 4.199738 2.834567 2.104160 3.228243 12 H 5.144020 4.230312 2.737122 2.111856 3.313217 13 H 2.868403 2.203265 1.101051 2.070766 3.336876 14 H 2.695037 2.158941 1.109336 2.056615 3.163872 15 H 2.147608 1.095398 2.162399 2.793236 2.717186 16 H 2.164840 1.095654 2.171927 2.931537 3.110958 17 C 1.535189 2.513667 3.883487 5.069964 5.283890 18 H 2.171093 3.472065 4.700307 5.985849 6.309719 19 H 2.184775 2.790573 4.242675 5.325396 5.422356 20 H 2.172856 2.733604 4.123931 5.122359 5.099048 21 C 1.536616 2.558023 3.088795 4.503873 5.341737 22 H 2.172262 3.504764 4.082685 5.527790 6.364847 23 H 2.191219 2.846089 2.791014 4.168755 5.252181 24 H 2.182037 2.810147 3.469530 4.734507 5.449521 25 O 1.444181 2.366066 2.807528 4.102630 4.784165 26 H 1.963357 3.214136 3.651536 4.999953 5.743870 6 7 8 9 10 6 H 0.000000 7 H 1.795812 0.000000 8 H 1.805330 1.735351 0.000000 9 C 2.652722 3.247525 3.306353 0.000000 10 H 2.295061 3.363913 3.496921 1.088925 0.000000 11 H 3.351657 4.081676 3.722214 1.099614 1.791789 12 H 3.504411 3.753304 4.157120 1.099085 1.796692 13 H 4.144365 3.805870 3.477986 2.640919 3.686789 14 H 4.024607 3.145335 3.642311 2.801975 3.728848 15 H 3.785219 2.333290 2.546892 4.234435 4.861146 16 H 4.118577 3.338114 2.520055 4.245549 4.979712 17 C 6.364400 4.980259 4.887679 6.385327 7.210197 18 H 7.395344 5.976363 5.962903 7.227731 8.105564 19 H 6.469532 5.261704 4.819258 6.664021 7.455246 20 H 6.147356 4.593564 4.753005 6.509430 7.226863 21 C 6.364104 5.445400 5.103771 5.416220 6.435229 22 H 7.402687 6.377686 6.139502 6.406537 7.442401 23 H 6.198682 5.466945 5.180522 4.821295 5.889351 24 H 6.436276 5.692930 5.016611 5.668720 6.642628 25 O 5.813386 4.429458 4.902489 5.118151 6.022007 26 H 6.771476 5.396532 5.837059 5.927198 6.870699 11 12 13 14 15 11 H 0.000000 12 H 1.746917 0.000000 13 H 2.515679 2.806652 0.000000 14 H 3.284108 2.570800 1.724838 0.000000 15 H 4.738872 4.553350 3.098187 2.558127 0.000000 16 H 4.336522 4.770972 2.541041 3.073250 1.766994 17 C 6.622659 6.544842 4.301353 4.092895 2.650564 18 H 7.434011 7.276639 5.006169 4.753006 3.659255 19 H 6.789297 6.977503 4.556553 4.696756 3.018136 20 H 6.908194 6.676288 4.774987 4.254990 2.407724 21 C 5.313219 5.453313 2.819525 3.319651 3.480768 22 H 6.311656 6.338929 3.823519 4.131072 4.300188 23 H 4.627911 4.744605 2.230488 2.911917 3.846018 24 H 5.428870 5.890735 3.098922 3.988493 3.775887 25 O 5.496591 4.902973 3.263025 2.350738 2.617689 26 H 6.232807 5.626923 3.923982 3.148411 3.525713 16 17 18 19 20 16 H 0.000000 17 C 2.771701 0.000000 18 H 3.778873 1.095457 0.000000 19 H 2.599849 1.095734 1.774374 0.000000 20 H 3.112900 1.094663 1.776079 1.779139 0.000000 21 C 2.781362 2.525244 2.756932 2.793842 3.479084 22 H 3.774159 2.733668 2.509425 3.090759 3.738256 23 H 3.176570 3.488065 3.747348 3.819190 4.331604 24 H 2.586776 2.808157 3.151851 2.632102 3.812070 25 O 3.324743 2.435474 2.717240 3.392378 2.669396 26 H 4.069142 2.668167 2.545021 3.659882 3.040878 21 22 23 24 25 21 C 0.000000 22 H 1.096296 0.000000 23 H 1.094294 1.769052 0.000000 24 H 1.094806 1.770079 1.777088 0.000000 25 O 2.444556 2.748577 2.682756 3.395316 0.000000 26 H 2.523754 2.421029 2.801870 3.557087 0.969336 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705243 -0.004034 -0.011174 2 6 0 -0.303688 0.570371 0.290299 3 6 0 0.804215 -0.443358 0.005054 4 6 0 2.194632 0.008904 0.018253 5 6 0 2.520172 1.436544 0.069121 6 1 0 3.589183 1.636745 0.100546 7 1 0 2.069714 1.923421 -0.812674 8 1 0 2.003369 1.902820 0.921286 9 6 0 3.273551 -0.993159 -0.044068 10 1 0 4.259348 -0.543603 -0.152971 11 1 0 3.240651 -1.607324 0.867452 12 1 0 3.077637 -1.691564 -0.869802 13 1 0 0.749300 -1.330273 0.655192 14 1 0 0.644140 -0.873713 -1.004796 15 1 0 -0.166556 1.458554 -0.335979 16 1 0 -0.269286 0.895937 1.335899 17 6 0 -2.753290 1.109465 0.124925 18 1 0 -3.746118 0.726180 -0.134713 19 1 0 -2.792926 1.492722 1.150682 20 1 0 -2.516269 1.938632 -0.549307 21 6 0 -2.056095 -1.190525 0.900052 22 1 0 -3.067881 -1.549211 0.677573 23 1 0 -1.366749 -2.028212 0.756659 24 1 0 -2.030486 -0.895049 1.953920 25 8 0 -1.633917 -0.437388 -1.386956 26 1 0 -2.451257 -0.922193 -1.578088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9551663 0.7671818 0.7063375 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8005382008 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.39D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999778 -0.021058 -0.001108 -0.000321 Ang= -2.42 deg. 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. 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. Inv3: Mode=1 IEnd= 9093243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1731 995. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1046. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-14 for 1336 1309. Error on total polarization charges = 0.00745 SCF Done: E(RB3LYP) = -390.109420718 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335839 0.000273721 0.000775736 2 6 -0.000103918 0.000559586 -0.002933220 3 6 0.000378185 -0.002893563 -0.000996703 4 6 -0.000316610 0.000992412 0.003194590 5 6 0.000941347 -0.000412389 0.000411224 6 1 -0.000575440 0.000024969 0.000429479 7 1 0.000243441 0.000049932 0.000131907 8 1 0.000123268 0.000079713 0.000227726 9 6 -0.001240430 0.003586975 -0.000052118 10 1 0.000704747 -0.000623536 0.000260944 11 1 -0.000277994 -0.000950069 0.000072194 12 1 0.000682801 -0.001262995 -0.000283578 13 1 0.000055549 0.001183159 -0.000929821 14 1 -0.000309257 0.000149600 0.000361666 15 1 0.000283520 -0.000057989 -0.000396330 16 1 0.000295318 0.000148243 0.000389059 17 6 0.000898969 0.000081320 0.000433094 18 1 -0.000429204 -0.000156197 -0.000427160 19 1 -0.000102170 0.000053975 -0.000263018 20 1 -0.000246359 0.000123694 -0.000106524 21 6 -0.000495533 0.000793285 0.000146969 22 1 0.000124169 0.000022164 -0.000180381 23 1 0.000141176 0.000015984 -0.000201353 24 1 -0.000007808 -0.000408549 -0.000193757 25 8 -0.001061078 -0.002262117 0.001921295 26 1 0.000629150 0.000888671 -0.001791920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003586975 RMS 0.000954217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004505993 RMS 0.000755710 Search for a local minimum. Step number 10 out of a maximum of 138 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 5 6 7 8 9 10 DE= -2.94D-04 DEPred=-2.22D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 8.2844D-01 5.9749D-01 Trust test= 1.33D+00 RLast= 1.99D-01 DXMaxT set to 5.97D-01 ITU= 1 0 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00226 0.00235 0.00238 0.00240 Eigenvalues --- 0.00262 0.00350 0.00683 0.02260 0.02545 Eigenvalues --- 0.03927 0.04194 0.04449 0.04814 0.05457 Eigenvalues --- 0.05466 0.05550 0.05592 0.06147 0.06519 Eigenvalues --- 0.06653 0.06942 0.07343 0.07500 0.08322 Eigenvalues --- 0.10502 0.11961 0.13591 0.15394 0.15636 Eigenvalues --- 0.15866 0.15989 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16021 0.16257 0.16469 Eigenvalues --- 0.16723 0.17330 0.19699 0.22460 0.23648 Eigenvalues --- 0.25047 0.26297 0.28089 0.28472 0.28492 Eigenvalues --- 0.28523 0.30556 0.32116 0.33134 0.34178 Eigenvalues --- 0.34589 0.34643 0.34775 0.34806 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34844 0.34864 0.34924 0.35450 Eigenvalues --- 0.39394 0.59766 Eigenvalue 1 is 2.86D-06 Eigenvector: D44 D42 D45 D43 D40 1 -0.34830 -0.33823 -0.32986 -0.31979 -0.28065 D41 D53 D54 D56 D52 1 -0.26221 -0.22167 -0.21062 -0.20349 -0.19299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.31497679D-03. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.84851 -0.33116 0.57766 0.28779 RFO-DIIS coefs: 0.18447 0.43272 Iteration 1 RMS(Cart)= 0.16665345 RMS(Int)= 0.01702472 Iteration 2 RMS(Cart)= 0.03560953 RMS(Int)= 0.00040590 Iteration 3 RMS(Cart)= 0.00064980 RMS(Int)= 0.00003592 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91850 -0.00019 -0.00803 0.00432 -0.00371 2.91479 R2 2.90109 0.00002 -0.00169 0.00062 -0.00108 2.90001 R3 2.90378 -0.00025 -0.00235 0.00153 -0.00083 2.90296 R4 2.72911 -0.00142 -0.00825 0.00322 -0.00503 2.72408 R5 2.88854 0.00152 0.00216 -0.00063 0.00154 2.89008 R6 2.07000 -0.00035 0.00214 -0.00066 0.00148 2.07148 R7 2.07049 -0.00016 -0.00200 0.00090 -0.00110 2.06938 R8 2.76312 0.00451 0.02837 -0.01185 0.01653 2.77965 R9 2.08069 -0.00056 0.00776 -0.00239 0.00538 2.08606 R10 2.09634 -0.00014 -0.01616 0.00488 -0.01128 2.08506 R11 2.76877 0.00004 -0.00901 0.00245 -0.00657 2.76220 R12 2.78508 -0.00017 -0.00077 0.00020 -0.00057 2.78451 R13 2.05612 0.00031 0.00040 -0.00014 0.00025 2.05637 R14 2.08515 -0.00010 -0.00300 0.00075 -0.00225 2.08290 R15 2.07929 -0.00018 0.00606 -0.00205 0.00401 2.08330 R16 2.05777 0.00011 -0.00036 0.00002 -0.00034 2.05743 R17 2.07797 0.00076 0.00018 -0.00060 -0.00042 2.07754 R18 2.07697 -0.00023 0.00378 -0.00101 0.00277 2.07974 R19 2.07011 0.00039 0.00260 -0.00087 0.00173 2.07184 R20 2.07064 -0.00005 -0.00005 -0.00010 -0.00015 2.07049 R21 2.06861 0.00018 0.00092 -0.00024 0.00068 2.06930 R22 2.07170 0.00018 0.00083 -0.00019 0.00064 2.07234 R23 2.06792 0.00008 0.00127 -0.00037 0.00089 2.06881 R24 2.06888 0.00033 0.00198 -0.00068 0.00130 2.07018 R25 1.83178 0.00194 0.01117 -0.00707 0.00410 1.83587 A1 1.90972 0.00012 -0.00060 0.00042 -0.00019 1.90953 A2 1.95911 0.00078 0.00645 -0.00246 0.00399 1.96310 A3 1.82631 -0.00063 -0.00894 0.00564 -0.00330 1.82301 A4 1.93008 -0.00051 -0.00239 -0.00025 -0.00263 1.92745 A5 1.91327 0.00030 0.00853 -0.00438 0.00415 1.91742 A6 1.92251 -0.00006 -0.00311 0.00119 -0.00191 1.92060 A7 1.95485 0.00144 0.01354 -0.00370 0.00986 1.96471 A8 1.87924 -0.00078 -0.00584 0.00236 -0.00349 1.87575 A9 1.90212 0.00003 0.00137 -0.00109 0.00029 1.90241 A10 1.91804 -0.00029 -0.01355 0.00331 -0.01022 1.90782 A11 1.93092 -0.00073 0.00519 -0.00159 0.00366 1.93459 A12 1.87628 0.00030 -0.00171 0.00098 -0.00072 1.87556 A13 2.07421 0.00288 0.00813 -0.00294 0.00518 2.07939 A14 1.96912 -0.00117 -0.01732 0.00573 -0.01168 1.95745 A15 1.89924 -0.00064 0.02644 -0.00783 0.01875 1.91799 A16 1.86633 -0.00016 -0.03526 0.00732 -0.02803 1.83830 A17 1.83944 -0.00145 0.03520 -0.00943 0.02587 1.86531 A18 1.79038 0.00015 -0.01864 0.00760 -0.01094 1.77944 A19 2.10945 0.00219 0.00096 -0.00043 0.00069 2.11014 A20 2.07768 -0.00160 -0.00804 0.00224 -0.00564 2.07204 A21 2.09592 -0.00059 0.00677 -0.00183 0.00510 2.10101 A22 1.98077 0.00090 0.01648 -0.00523 0.01126 1.99203 A23 1.88756 -0.00031 0.01197 -0.00310 0.00889 1.89645 A24 1.91287 0.00000 -0.02190 0.00546 -0.01644 1.89643 A25 1.92089 -0.00032 0.01455 -0.00419 0.01038 1.93127 A26 1.94027 -0.00047 -0.00876 0.00229 -0.00647 1.93381 A27 1.81336 0.00013 -0.01495 0.00555 -0.00938 1.80398 A28 1.96737 0.00128 0.01327 -0.00428 0.00898 1.97636 A29 1.89948 -0.00140 0.01770 -0.00367 0.01404 1.91352 A30 1.91063 0.00112 -0.01245 0.00108 -0.01135 1.89927 A31 1.91832 -0.00053 0.00612 -0.00072 0.00538 1.92370 A32 1.92684 -0.00016 -0.00938 0.00138 -0.00800 1.91884 A33 1.83644 -0.00044 -0.01736 0.00690 -0.01044 1.82601 A34 1.92190 0.00052 0.00490 -0.00125 0.00365 1.92555 A35 1.94055 0.00015 0.00403 -0.00243 0.00161 1.94215 A36 1.92515 0.00022 0.00403 -0.00109 0.00294 1.92808 A37 1.88754 -0.00045 -0.01048 0.00363 -0.00685 1.88069 A38 1.89155 -0.00031 -0.00214 0.00099 -0.00115 1.89040 A39 1.89598 -0.00016 -0.00089 0.00035 -0.00054 1.89545 A40 1.92092 -0.00005 -0.00443 0.00178 -0.00265 1.91827 A41 1.94931 0.00011 -0.00171 0.00169 -0.00002 1.94929 A42 1.93596 0.00041 0.01055 -0.00467 0.00588 1.94184 A43 1.88004 -0.00018 -0.00448 0.00148 -0.00300 1.87704 A44 1.88099 -0.00019 -0.00150 0.00032 -0.00117 1.87982 A45 1.89442 -0.00013 0.00117 -0.00049 0.00068 1.89510 A46 1.87158 0.00146 0.01302 -0.00327 0.00975 1.88134 D1 -3.01868 0.00000 0.06633 -0.02679 0.03952 -2.97916 D2 -0.90806 0.00000 0.05395 -0.02340 0.03054 -0.87752 D3 1.12213 -0.00005 0.04947 -0.02153 0.02796 1.15009 D4 1.11491 0.00003 0.06537 -0.02508 0.04028 1.15519 D5 -3.05765 0.00004 0.05299 -0.02169 0.03130 -3.02636 D6 -1.02746 -0.00002 0.04851 -0.01982 0.02871 -0.99875 D7 -0.96977 0.00008 0.07121 -0.02869 0.04250 -0.92727 D8 1.14085 0.00008 0.05883 -0.02530 0.03352 1.17437 D9 -3.11215 0.00002 0.05435 -0.02343 0.03094 -3.08120 D10 3.09304 -0.00032 0.01015 0.00218 0.01233 3.10538 D11 -1.09838 -0.00045 0.00286 0.00434 0.00720 -1.09118 D12 1.00612 -0.00040 0.00712 0.00244 0.00956 1.01568 D13 -1.02344 0.00040 0.01627 -0.00081 0.01547 -1.00798 D14 1.06831 0.00027 0.00899 0.00134 0.01033 1.07864 D15 -3.11037 0.00032 0.01324 -0.00055 0.01269 -3.09768 D16 1.09959 0.00020 0.01650 -0.00239 0.01411 1.11370 D17 -3.09184 0.00007 0.00921 -0.00023 0.00898 -3.08287 D18 -0.98734 0.00012 0.01347 -0.00213 0.01134 -0.97600 D19 3.11049 0.00030 0.01766 -0.00384 0.01382 3.12431 D20 -1.08533 0.00011 0.00799 0.00030 0.00829 -1.07704 D21 1.03048 0.00030 0.01570 -0.00243 0.01327 1.04374 D22 0.97239 -0.00004 0.01561 -0.00246 0.01315 0.98554 D23 3.05975 -0.00022 0.00595 0.00167 0.00762 3.06737 D24 -1.10763 -0.00004 0.01365 -0.00105 0.01260 -1.09502 D25 -1.14518 -0.00004 0.00851 0.00242 0.01093 -1.13425 D26 0.94218 -0.00023 -0.00115 0.00655 0.00540 0.94758 D27 3.05798 -0.00004 0.00655 0.00383 0.01038 3.06837 D28 2.99987 0.00021 0.09277 -0.01897 0.07380 3.07367 D29 -1.23684 0.00016 0.09134 -0.01755 0.07379 -1.16305 D30 0.89073 -0.00031 0.09195 -0.01996 0.07199 0.96272 D31 2.96161 -0.00085 0.05408 -0.00213 0.05192 3.01353 D32 -1.11661 0.00041 -0.00702 0.01161 0.00461 -1.11201 D33 0.85817 -0.00043 -0.02327 0.01929 -0.00399 0.85417 D34 0.87360 -0.00061 0.06180 -0.00492 0.05685 0.93045 D35 3.07856 0.00066 0.00070 0.00882 0.00954 3.08810 D36 -1.22985 -0.00018 -0.01555 0.01650 0.00094 -1.22891 D37 -1.19563 -0.00034 0.06910 -0.00722 0.06187 -1.13375 D38 1.00933 0.00093 0.00800 0.00652 0.01456 1.02390 D39 2.98412 0.00009 -0.00825 0.01420 0.00596 2.99008 D40 -0.18473 -0.00008 0.27300 -0.04681 0.22623 0.04151 D41 2.97521 -0.00012 0.25557 -0.04603 0.20962 -3.09835 D42 -2.43779 -0.00068 0.32397 -0.05947 0.26442 -2.17336 D43 0.72215 -0.00073 0.30654 -0.05870 0.24781 0.96997 D44 1.94889 -0.00019 0.34447 -0.06694 0.27749 2.22638 D45 -1.17436 -0.00023 0.32704 -0.06616 0.26088 -0.91347 D46 3.11494 -0.00004 0.01211 0.00092 0.01303 3.12797 D47 -1.03173 -0.00008 0.05093 -0.01015 0.04078 -0.99095 D48 0.93432 -0.00009 0.02859 -0.00249 0.02609 0.96040 D49 -0.04519 -0.00001 0.02961 0.00018 0.02980 -0.01539 D50 2.09133 -0.00005 0.06843 -0.01089 0.05755 2.14888 D51 -2.22582 -0.00006 0.04609 -0.00323 0.04286 -2.18295 D52 3.01683 0.00041 0.20009 -0.02971 0.17039 -3.09597 D53 -1.13350 -0.00041 0.22979 -0.03608 0.19375 -0.93974 D54 0.86501 -0.00109 0.21208 -0.02930 0.18278 1.04779 D55 -0.10656 0.00034 0.18289 -0.02895 0.15391 0.04735 D56 2.02630 -0.00048 0.21260 -0.03532 0.17728 2.20358 D57 -2.25838 -0.00117 0.19488 -0.02855 0.16631 -2.09207 Item Value Threshold Converged? Maximum Force 0.004506 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.788714 0.001800 NO RMS Displacement 0.195801 0.001200 NO Predicted change in Energy=-1.449526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005508 -0.068018 -0.002172 2 6 0 -0.065400 -0.143370 1.536796 3 6 0 1.315326 -0.082793 2.191683 4 6 0 1.409661 0.020745 3.655924 5 6 0 0.207886 0.014020 4.487932 6 1 0 0.405623 0.082688 5.555793 7 1 0 -0.451823 0.834330 4.161171 8 1 0 -0.376916 -0.891160 4.255515 9 6 0 2.742776 0.134190 4.273284 10 1 0 2.711527 0.159858 5.361279 11 1 0 3.380138 -0.693569 3.930881 12 1 0 3.235348 1.040835 3.890425 13 1 0 1.943580 -0.948643 1.919309 14 1 0 1.892714 0.759180 1.773207 15 1 0 -0.667200 0.705926 1.880522 16 1 0 -0.593539 -1.058354 1.824986 17 6 0 -1.410159 0.099949 -0.570267 18 1 0 -1.373886 0.192227 -1.662146 19 1 0 -2.040514 -0.763028 -0.328633 20 1 0 -1.881290 1.001221 -0.164284 21 6 0 0.688776 -1.297594 -0.619530 22 1 0 0.700656 -1.208765 -1.712495 23 1 0 1.726672 -1.394241 -0.284949 24 1 0 0.153030 -2.218883 -0.365945 25 8 0 0.783851 1.115631 -0.268890 26 1 0 0.912068 1.176288 -1.229983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542442 0.000000 3 C 2.555159 1.529362 0.000000 4 C 3.919336 2.587169 1.470926 0.000000 5 C 4.495411 2.967939 2.551187 1.461693 0.000000 6 H 5.574386 4.052814 3.488866 2.149751 1.088183 7 H 4.284484 2.827112 2.800502 2.093399 1.102224 8 H 4.353356 2.836840 2.788646 2.093547 1.102435 9 C 5.080654 3.930808 2.533330 1.473498 2.546798 10 H 6.011744 4.736025 3.471973 2.149986 2.655602 11 H 5.219995 4.231559 2.767907 2.113913 3.297601 12 H 5.178197 4.223369 2.799062 2.104449 3.252213 13 H 2.867701 2.197903 1.103896 2.059275 3.246102 14 H 2.719884 2.169031 1.103366 2.079243 3.280799 15 H 2.143842 1.096182 2.156225 2.816892 2.836036 16 H 2.162898 1.095071 2.174845 2.920549 2.980529 17 C 1.534620 2.511433 3.884588 5.081176 5.311387 18 H 2.173930 3.472462 4.707387 6.004949 6.352734 19 H 2.185366 2.786554 4.251632 5.328669 5.372002 20 H 2.174755 2.738835 4.116311 5.136700 5.194453 21 C 1.536178 2.559445 3.125896 4.531799 5.295069 22 H 2.170194 3.504255 4.109530 5.552865 6.339032 23 H 2.191172 2.845164 2.832456 4.199186 5.202913 24 H 2.186393 2.824162 3.529203 4.771843 5.343126 25 O 1.441520 2.359410 2.788029 4.122449 4.916568 26 H 1.969180 3.217454 3.668201 5.045292 5.877184 6 7 8 9 10 6 H 0.000000 7 H 1.801430 0.000000 8 H 1.803184 1.729690 0.000000 9 C 2.666414 3.272343 3.283921 0.000000 10 H 2.315380 3.449922 3.444682 1.088746 0.000000 11 H 3.477162 4.131760 3.776227 1.099389 1.794830 12 H 3.420357 3.702860 4.112706 1.100551 1.792741 13 H 4.080805 3.734018 3.293306 2.711538 3.696711 14 H 4.120320 3.347368 3.746558 2.713596 3.728794 15 H 3.879046 2.294392 2.876724 4.204775 4.881564 16 H 4.027310 3.009999 2.445884 4.306660 4.991280 17 C 6.389521 4.883055 5.033692 6.380284 7.223235 18 H 7.434870 5.930726 6.098064 7.223545 8.125278 19 H 6.428475 5.023328 4.878359 6.697948 7.470523 20 H 6.228399 4.558595 5.037744 6.467282 7.234204 21 C 6.334033 5.357347 5.006690 5.496231 6.479642 22 H 7.388025 6.324745 6.072823 6.465550 7.480308 23 H 6.167719 5.429581 5.029313 4.913864 5.938439 24 H 6.358303 5.493882 4.837518 5.810868 6.708607 25 O 5.927644 4.607761 5.083781 5.043011 6.027292 26 H 6.891967 5.571505 6.002209 5.892657 6.907671 11 12 13 14 15 11 H 0.000000 12 H 1.740907 0.000000 13 H 2.484993 3.084151 0.000000 14 H 2.996409 2.522817 1.714815 0.000000 15 H 4.748001 4.402472 3.091161 2.562716 0.000000 16 H 4.511982 4.830425 2.541241 3.080189 1.766690 17 C 6.620948 6.508746 4.306402 4.103099 2.631646 18 H 7.393736 7.266101 5.013380 4.774281 3.648806 19 H 6.894328 6.992073 4.578286 4.712232 2.987337 20 H 6.879340 6.528569 4.772102 4.249183 2.396339 21 C 5.321139 5.682691 2.853419 3.377125 3.478940 22 H 6.268393 6.548136 3.847405 4.176593 4.294979 23 H 4.582370 5.063541 2.259283 2.983421 3.851051 24 H 5.586012 6.184103 3.168906 4.058488 3.778082 25 O 5.258517 4.828596 3.224037 2.350914 2.625525 26 H 6.018493 5.624461 3.936672 3.186659 3.520024 16 17 18 19 20 16 H 0.000000 17 C 2.783122 0.000000 18 H 3.785892 1.096372 0.000000 19 H 2.611327 1.095657 1.770639 0.000000 20 H 3.139641 1.095024 1.776379 1.779027 0.000000 21 C 2.770780 2.522118 2.749761 2.796320 3.478079 22 H 3.769793 2.733671 2.503804 3.102865 3.734628 23 H 3.154049 3.486218 3.745265 3.819951 4.332458 24 H 2.589280 2.803978 3.134495 2.632972 3.814210 25 O 3.317790 2.436415 2.729407 3.392634 2.669645 26 H 4.073489 2.643193 2.526010 3.645699 2.994864 21 22 23 24 25 21 C 0.000000 22 H 1.096634 0.000000 23 H 1.094766 1.767766 0.000000 24 H 1.095491 1.770150 1.778466 0.000000 25 O 2.440419 2.737469 2.681162 3.395046 0.000000 26 H 2.557852 2.442538 2.857322 3.584674 0.971503 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711099 -0.006553 -0.018550 2 6 0 -0.306498 0.612231 0.134193 3 6 0 0.807079 -0.433161 0.056421 4 6 0 2.207983 0.013875 0.021069 5 6 0 2.545544 1.433199 0.111170 6 1 0 3.613860 1.638841 0.087620 7 1 0 2.028155 1.970906 -0.700050 8 1 0 2.087186 1.847461 1.024219 9 6 0 3.271032 -0.998077 -0.109607 10 1 0 4.273462 -0.574176 -0.081090 11 1 0 3.157046 -1.757382 0.677235 12 1 0 3.123072 -1.548937 -1.050815 13 1 0 0.753744 -1.160598 0.885021 14 1 0 0.654689 -1.079152 -0.824992 15 1 0 -0.177654 1.340006 -0.675349 16 1 0 -0.259877 1.161538 1.080380 17 6 0 -2.749151 1.114391 -0.163430 18 1 0 -3.749539 0.690413 -0.310044 19 1 0 -2.781341 1.744661 0.732220 20 1 0 -2.513157 1.745687 -1.026477 21 6 0 -2.077439 -0.928491 1.154339 22 1 0 -3.087818 -1.330331 1.011983 23 1 0 -1.391799 -1.778591 1.230116 24 1 0 -2.066006 -0.384941 2.105404 25 8 0 -1.638057 -0.767335 -1.240784 26 1 0 -2.484285 -1.231213 -1.352740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9536836 0.7613263 0.7032519 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2344983719 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.42D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997452 0.071324 0.000293 0.001653 Ang= 8.18 deg. 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. 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. Inv3: Mode=1 IEnd= 8885523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1689. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1707 949. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1710. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1310 222. Error on total polarization charges = 0.00747 SCF Done: E(RB3LYP) = -390.108980304 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350783 -0.000214362 -0.000305232 2 6 -0.000021849 0.000260620 0.000170848 3 6 -0.000226657 -0.000110316 0.001032537 4 6 0.000506105 -0.000051569 -0.000898330 5 6 -0.000313025 -0.000023423 0.000132027 6 1 -0.000020118 0.000029228 0.000043640 7 1 0.000077755 0.000244402 0.000178930 8 1 0.000118898 0.000055066 0.000049313 9 6 0.000086712 -0.000942167 0.000163302 10 1 0.000015401 0.000159020 0.000124570 11 1 0.000031986 0.000200123 -0.000097270 12 1 -0.000329365 0.000278329 0.000137786 13 1 -0.000103757 -0.000236910 -0.000036619 14 1 0.000181018 0.000247363 -0.000347532 15 1 0.000078100 -0.000254882 0.000104735 16 1 -0.000060474 0.000009480 0.000122612 17 6 -0.000049924 0.000152715 -0.000378796 18 1 0.000040940 0.000147604 -0.000051066 19 1 -0.000006094 -0.000050763 0.000139324 20 1 0.000017655 -0.000032748 -0.000039652 21 6 0.000149886 0.000137213 -0.000150475 22 1 0.000123423 -0.000083057 0.000038408 23 1 0.000036097 -0.000006483 0.000166670 24 1 -0.000022423 0.000122661 0.000062892 25 8 -0.000546157 0.000168206 -0.000589429 26 1 -0.000114919 -0.000205350 0.000226809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032537 RMS 0.000266296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870265 RMS 0.000220072 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 DE= 4.40D-04 DEPred=-1.45D-03 R=-3.04D-01 Trust test=-3.04D-01 RLast= 7.79D-01 DXMaxT set to 2.99D-01 ITU= -1 1 0 1 1 -1 -1 1 1 1 0 Eigenvalues --- -0.01412 0.00000 0.00196 0.00235 0.00238 Eigenvalues --- 0.00245 0.00257 0.00353 0.01053 0.02063 Eigenvalues --- 0.02491 0.03898 0.04214 0.04781 0.05276 Eigenvalues --- 0.05397 0.05450 0.05540 0.05649 0.05950 Eigenvalues --- 0.06287 0.06667 0.06732 0.07182 0.08051 Eigenvalues --- 0.10396 0.10648 0.12730 0.13569 0.15434 Eigenvalues --- 0.15577 0.15735 0.15983 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16045 0.16259 Eigenvalues --- 0.16502 0.16646 0.17394 0.20655 0.21668 Eigenvalues --- 0.24113 0.25541 0.27061 0.27852 0.28379 Eigenvalues --- 0.28523 0.28534 0.29331 0.30509 0.33171 Eigenvalues --- 0.33974 0.34489 0.34669 0.34769 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34819 0.34828 0.34863 0.34949 Eigenvalues --- 0.35284 0.43511 Eigenvalue 2 is 4.22D-06 Eigenvector: D45 D44 D56 D43 D29 1 -0.28954 -0.28196 -0.22009 -0.21701 -0.21337 D53 D42 D28 D41 D40 1 -0.21257 -0.20943 -0.20872 -0.19893 -0.19135 Use linear search instead of GDIIS. RFO step: Lambda=-1.41246891D-02 EMin=-1.41246206D-02 I= 1 Eig= -1.41D-02 Dot1= 1.83D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.83D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.09D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.299) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.16844409 RMS(Int)= 0.01072540 Iteration 2 RMS(Cart)= 0.01364282 RMS(Int)= 0.00149566 Iteration 3 RMS(Cart)= 0.00014145 RMS(Int)= 0.00149022 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00149022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91479 0.00087 0.00000 0.02757 0.02757 2.94236 R2 2.90001 0.00016 0.00000 -0.00174 -0.00174 2.89827 R3 2.90296 -0.00007 0.00000 -0.01169 -0.01169 2.89127 R4 2.72408 -0.00032 0.00000 -0.04353 -0.04353 2.68054 R5 2.89008 0.00026 0.00000 0.02396 0.02396 2.91404 R6 2.07148 -0.00021 0.00000 -0.00437 -0.00437 2.06712 R7 2.06938 0.00005 0.00000 0.00037 0.00037 2.06975 R8 2.77965 -0.00017 0.00000 0.11777 0.11777 2.89742 R9 2.08606 0.00014 0.00000 -0.00360 -0.00360 2.08246 R10 2.08506 0.00042 0.00000 -0.00406 -0.00406 2.08100 R11 2.76220 0.00032 0.00000 -0.01124 -0.01124 2.75096 R12 2.78451 -0.00005 0.00000 -0.00605 -0.00605 2.77846 R13 2.05637 0.00004 0.00000 0.00594 0.00594 2.06231 R14 2.08290 0.00008 0.00000 0.00458 0.00458 2.08748 R15 2.08330 -0.00012 0.00000 0.00369 0.00369 2.08699 R16 2.05743 0.00012 0.00000 0.00137 0.00137 2.05881 R17 2.07754 -0.00009 0.00000 0.02011 0.02011 2.09766 R18 2.07974 0.00003 0.00000 -0.00180 -0.00180 2.07794 R19 2.07184 0.00006 0.00000 0.01446 0.01446 2.08630 R20 2.07049 0.00008 0.00000 0.00093 0.00093 2.07142 R21 2.06930 -0.00004 0.00000 0.00389 0.00389 2.07319 R22 2.07234 -0.00004 0.00000 0.00624 0.00624 2.07858 R23 2.06881 0.00008 0.00000 0.00446 0.00446 2.07327 R24 2.07018 -0.00008 0.00000 0.00722 0.00722 2.07740 R25 1.83587 -0.00025 0.00000 0.03937 0.03937 1.87525 A1 1.90953 0.00024 0.00000 0.02383 0.02363 1.93316 A2 1.96310 -0.00052 0.00000 0.03877 0.03872 2.00182 A3 1.82301 0.00038 0.00000 -0.00991 -0.00945 1.81356 A4 1.92745 0.00031 0.00000 -0.01282 -0.01401 1.91345 A5 1.91742 -0.00050 0.00000 -0.02273 -0.02298 1.89444 A6 1.92060 0.00006 0.00000 -0.01788 -0.01818 1.90241 A7 1.96471 -0.00007 0.00000 0.07120 0.07106 2.03577 A8 1.87575 0.00013 0.00000 -0.01842 -0.01835 1.85740 A9 1.90241 0.00007 0.00000 0.03302 0.03428 1.93669 A10 1.90782 0.00019 0.00000 -0.00806 -0.00877 1.89905 A11 1.93459 -0.00024 0.00000 -0.06416 -0.06581 1.86878 A12 1.87556 -0.00008 0.00000 -0.01602 -0.01698 1.85858 A13 2.07939 0.00071 0.00000 0.12966 0.12680 2.20619 A14 1.95745 -0.00044 0.00000 -0.02205 -0.02931 1.92813 A15 1.91799 -0.00019 0.00000 -0.04033 -0.03949 1.87850 A16 1.83830 -0.00023 0.00000 0.03370 0.02931 1.86761 A17 1.86531 -0.00005 0.00000 -0.05335 -0.05114 1.81417 A18 1.77944 0.00014 0.00000 -0.07875 -0.08032 1.69912 A19 2.11014 0.00038 0.00000 0.05617 0.05615 2.16628 A20 2.07204 0.00020 0.00000 -0.05199 -0.05201 2.02003 A21 2.10101 -0.00058 0.00000 -0.00419 -0.00421 2.09681 A22 1.99203 -0.00003 0.00000 0.06564 0.06515 2.05718 A23 1.89645 0.00002 0.00000 -0.01168 -0.01205 1.88440 A24 1.89643 -0.00001 0.00000 -0.00617 -0.00661 1.88982 A25 1.93127 -0.00012 0.00000 -0.00946 -0.00983 1.92144 A26 1.93381 -0.00000 0.00000 -0.01379 -0.01428 1.91952 A27 1.80398 0.00016 0.00000 -0.03456 -0.03487 1.76911 A28 1.97636 0.00009 0.00000 0.08786 0.08364 2.06000 A29 1.91352 0.00020 0.00000 -0.07253 -0.07108 1.84244 A30 1.89927 -0.00046 0.00000 0.06043 0.05531 1.95458 A31 1.92370 0.00008 0.00000 -0.04218 -0.04036 1.88334 A32 1.91884 -0.00006 0.00000 0.02927 0.02155 1.94039 A33 1.82601 0.00016 0.00000 -0.07462 -0.07383 1.75217 A34 1.92555 0.00000 0.00000 0.02664 0.02647 1.95203 A35 1.94215 -0.00010 0.00000 0.00982 0.00973 1.95188 A36 1.92808 0.00001 0.00000 0.01821 0.01798 1.94607 A37 1.88069 0.00012 0.00000 -0.03035 -0.03038 1.85031 A38 1.89040 -0.00004 0.00000 -0.01944 -0.01973 1.87068 A39 1.89545 0.00001 0.00000 -0.00730 -0.00744 1.88800 A40 1.91827 0.00025 0.00000 0.00608 0.00594 1.92421 A41 1.94929 -0.00014 0.00000 -0.00752 -0.00755 1.94173 A42 1.94184 -0.00019 0.00000 0.03284 0.03270 1.97453 A43 1.87704 -0.00001 0.00000 -0.01756 -0.01757 1.85946 A44 1.87982 0.00002 0.00000 -0.01222 -0.01245 1.86736 A45 1.89510 0.00008 0.00000 -0.00360 -0.00365 1.89145 A46 1.88134 -0.00038 0.00000 0.07843 0.07843 1.95977 D1 -2.97916 -0.00021 0.00000 -0.05622 -0.05520 -3.03436 D2 -0.87752 0.00007 0.00000 -0.03515 -0.03466 -0.91218 D3 1.15009 0.00009 0.00000 -0.04677 -0.04721 1.10288 D4 1.15519 -0.00043 0.00000 -0.08378 -0.08346 1.07173 D5 -3.02636 -0.00015 0.00000 -0.06271 -0.06291 -3.08927 D6 -0.99875 -0.00014 0.00000 -0.07434 -0.07547 -1.07422 D7 -0.92727 -0.00047 0.00000 -0.07658 -0.07594 -1.00321 D8 1.17437 -0.00019 0.00000 -0.05551 -0.05539 1.11898 D9 -3.08120 -0.00017 0.00000 -0.06714 -0.06795 3.13403 D10 3.10538 0.00014 0.00000 0.00046 0.00059 3.10597 D11 -1.09118 0.00023 0.00000 -0.01370 -0.01367 -1.10485 D12 1.01568 0.00019 0.00000 -0.00409 -0.00407 1.01161 D13 -1.00798 -0.00013 0.00000 0.05729 0.05715 -0.95083 D14 1.07864 -0.00004 0.00000 0.04313 0.04290 1.12154 D15 -3.09768 -0.00008 0.00000 0.05274 0.05250 -3.04518 D16 1.11370 -0.00017 0.00000 0.01157 0.01179 1.12548 D17 -3.08287 -0.00008 0.00000 -0.00259 -0.00247 -3.08533 D18 -0.97600 -0.00013 0.00000 0.00702 0.00713 -0.96887 D19 3.12431 0.00003 0.00000 0.05140 0.05145 -3.10743 D20 -1.07704 0.00009 0.00000 0.02865 0.02863 -1.04842 D21 1.04374 -0.00004 0.00000 0.04192 0.04186 1.08561 D22 0.98554 -0.00015 0.00000 0.00259 0.00278 0.98832 D23 3.06737 -0.00008 0.00000 -0.02017 -0.02004 3.04733 D24 -1.09502 -0.00021 0.00000 -0.00690 -0.00681 -1.10183 D25 -1.13425 0.00023 0.00000 0.05126 0.05119 -1.08306 D26 0.94758 0.00029 0.00000 0.02850 0.02837 0.97595 D27 3.06837 0.00016 0.00000 0.04178 0.04160 3.10997 D28 3.07367 -0.00022 0.00000 0.05094 0.05092 3.12459 D29 -1.16305 0.00003 0.00000 0.06254 0.06257 -1.10048 D30 0.96272 0.00014 0.00000 0.02005 0.02004 0.98276 D31 3.01353 0.00029 0.00000 -0.05205 -0.05146 2.96206 D32 -1.11201 0.00015 0.00000 0.08693 0.08680 -1.02521 D33 0.85417 -0.00004 0.00000 -0.04520 -0.04350 0.81068 D34 0.93045 0.00004 0.00000 -0.06876 -0.06852 0.86192 D35 3.08810 -0.00010 0.00000 0.07022 0.06974 -3.12535 D36 -1.22891 -0.00029 0.00000 -0.06191 -0.06056 -1.28946 D37 -1.13375 0.00016 0.00000 -0.00542 -0.00664 -1.14040 D38 1.02390 0.00002 0.00000 0.13356 0.13162 1.15552 D39 2.99008 -0.00017 0.00000 0.00143 0.00132 2.99140 D40 0.04151 -0.00025 0.00000 -0.04287 -0.04049 0.00102 D41 -3.09835 -0.00026 0.00000 -0.03223 -0.02981 -3.12816 D42 -2.17336 0.00002 0.00000 -0.14170 -0.14419 -2.31755 D43 0.96997 0.00002 0.00000 -0.13105 -0.13351 0.83646 D44 2.22638 -0.00002 0.00000 -0.04710 -0.04704 2.17934 D45 -0.91347 -0.00003 0.00000 -0.03646 -0.03636 -0.94984 D46 3.12797 -0.00003 0.00000 -0.00145 -0.00126 3.12671 D47 -0.99095 -0.00019 0.00000 0.02380 0.02395 -0.96700 D48 0.96040 -0.00000 0.00000 -0.02544 -0.02533 0.93507 D49 -0.01539 -0.00002 0.00000 -0.01232 -0.01243 -0.02781 D50 2.14888 -0.00018 0.00000 0.01294 0.01279 2.16167 D51 -2.18295 0.00001 0.00000 -0.03631 -0.03650 -2.21945 D52 -3.09597 -0.00008 0.00000 -0.05544 -0.05200 3.13522 D53 -0.93974 0.00024 0.00000 -0.10221 -0.10239 -1.04213 D54 1.04779 0.00028 0.00000 -0.19658 -0.19929 0.84850 D55 0.04735 -0.00009 0.00000 -0.04492 -0.04184 0.00551 D56 2.20358 0.00023 0.00000 -0.09169 -0.09223 2.11134 D57 -2.09207 0.00027 0.00000 -0.18606 -0.18914 -2.28121 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.563584 0.001800 NO RMS Displacement 0.170056 0.001200 NO Predicted change in Energy=-2.643101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019808 -0.085519 -0.058314 2 6 0 -0.117111 -0.172861 1.493219 3 6 0 1.212211 -0.124096 2.273232 4 6 0 1.371921 0.028779 3.790458 5 6 0 0.258670 0.150229 4.720574 6 1 0 0.489428 0.240161 5.783427 7 1 0 -0.366413 1.000716 4.394712 8 1 0 -0.426393 -0.699792 4.553750 9 6 0 2.755569 0.064801 4.286437 10 1 0 2.912326 0.178529 5.358558 11 1 0 3.208563 -0.899774 3.975689 12 1 0 3.378880 0.769260 3.716929 13 1 0 1.872755 -0.949111 1.961116 14 1 0 1.812038 0.701195 1.858760 15 1 0 -0.743679 0.665411 1.811444 16 1 0 -0.638102 -1.085310 1.802437 17 6 0 -1.415986 0.007335 -0.686247 18 1 0 -1.366584 0.106545 -1.784693 19 1 0 -2.011752 -0.891668 -0.490284 20 1 0 -1.970528 0.874707 -0.307117 21 6 0 0.764407 -1.223519 -0.714700 22 1 0 0.817064 -1.071448 -1.802799 23 1 0 1.799781 -1.253314 -0.353036 24 1 0 0.311269 -2.211449 -0.549942 25 8 0 0.660814 1.137447 -0.288970 26 1 0 0.805074 1.311415 -1.255230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557032 0.000000 3 C 2.637322 1.542043 0.000000 4 C 4.094266 2.745029 1.533249 0.000000 5 C 4.792796 3.265183 2.640829 1.455745 0.000000 6 H 5.872932 4.352513 3.602301 2.189841 1.091327 7 H 4.596681 3.139761 2.873662 2.081247 1.104646 8 H 4.670522 3.120924 2.866568 2.085033 1.104389 9 C 5.157729 4.013831 2.543743 1.470297 2.535799 10 H 6.165195 4.923598 3.535705 2.203228 2.729417 11 H 5.230542 4.213214 2.735956 2.066343 3.218575 12 H 5.151134 4.249051 2.752598 2.140468 3.335598 13 H 2.899256 2.186564 1.101991 2.133915 3.380595 14 H 2.765818 2.149235 1.101219 2.092201 3.302499 15 H 2.141000 1.093872 2.159185 2.966068 3.119800 16 H 2.200969 1.095267 2.137578 3.038685 3.293368 17 C 1.533699 2.543544 3.960203 5.273876 5.662031 18 H 2.197971 3.519084 4.813536 6.211905 6.705360 19 H 2.191875 2.835601 4.315105 5.533644 5.778703 20 H 2.188434 2.788146 4.217302 5.355154 5.547239 21 C 1.529993 2.599203 3.215119 4.715269 5.628957 22 H 2.171552 3.541733 4.203290 5.727380 6.660232 23 H 2.182088 2.872370 2.918502 4.358367 5.485114 24 H 2.207009 2.917851 3.624783 4.998267 5.775693 25 O 1.418483 2.344840 2.908678 4.286788 5.121704 26 H 2.016052 3.256911 3.830991 5.236930 6.112049 6 7 8 9 10 6 H 0.000000 7 H 1.799844 0.000000 8 H 1.798428 1.708981 0.000000 9 C 2.721603 3.261047 3.283433 0.000000 10 H 2.460639 3.514985 3.544884 1.089473 0.000000 11 H 3.458477 4.070368 3.686061 1.110033 1.778432 12 H 3.591559 3.813159 4.163950 1.099599 1.805985 13 H 4.235330 3.839022 3.474189 2.685980 3.727585 14 H 4.167117 3.356548 3.773103 2.681206 3.705726 15 H 4.180675 2.632116 3.079723 4.327939 5.117172 16 H 4.344707 3.338443 2.786246 4.360046 5.181585 17 C 6.748444 5.282476 5.379302 6.490974 7.436616 18 H 7.793528 6.323364 6.458328 7.338426 8.327082 19 H 6.848094 5.491033 5.290791 6.816102 7.720157 20 H 6.599148 4.969533 5.337736 6.640231 7.511777 21 C 6.666605 5.686129 5.426680 5.534967 6.592705 22 H 7.705744 6.641056 6.487683 6.490582 7.565554 23 H 6.450091 5.684554 5.416529 4.916875 5.992515 24 H 6.793652 5.935222 5.373726 5.877625 6.883885 25 O 6.140725 4.796954 5.292391 5.145184 6.154950 26 H 7.126704 5.778474 6.269427 6.005709 7.033216 11 12 13 14 15 11 H 0.000000 12 H 1.697539 0.000000 13 H 2.417710 2.881681 0.000000 14 H 2.999129 2.431547 1.654592 0.000000 15 H 4.770113 4.542813 3.078118 2.556405 0.000000 16 H 4.422021 4.820876 2.519550 3.032813 1.753925 17 C 6.628947 6.554328 4.328873 4.168769 2.668992 18 H 7.424732 7.295646 5.063479 4.871549 3.692227 19 H 6.869983 7.036919 4.593698 4.761994 3.054580 20 H 6.950841 6.694791 4.820998 4.362216 2.457084 21 C 5.298911 5.517786 2.909249 3.380051 3.496252 22 H 6.256170 6.357554 3.911075 4.187988 4.302947 23 H 4.565908 4.811338 2.335201 2.951660 3.851710 24 H 5.531378 6.041610 3.215144 4.066650 3.868512 25 O 5.369228 4.854963 3.299305 2.475555 2.570439 26 H 6.166735 5.625013 4.073672 3.329155 3.495775 16 17 18 19 20 16 H 0.000000 17 C 2.827105 0.000000 18 H 3.849507 1.104023 0.000000 19 H 2.679736 1.096150 1.757317 0.000000 20 H 3.172892 1.097082 1.771454 1.776325 0.000000 21 C 2.884807 2.503982 2.730399 2.804915 3.471101 22 H 3.887856 2.719738 2.481192 3.123654 3.714196 23 H 3.258460 3.470075 3.731585 3.831110 4.329643 24 H 2.775461 2.815136 3.116552 2.672416 3.845766 25 O 3.316898 2.397515 2.722184 3.361613 2.644488 26 H 4.144439 2.637703 2.539320 3.656942 2.965400 21 22 23 24 25 21 C 0.000000 22 H 1.099936 0.000000 23 H 1.097127 1.760858 0.000000 24 H 1.099311 1.767789 1.781141 0.000000 25 O 2.401278 2.682408 2.648978 3.377187 0.000000 26 H 2.592241 2.444998 2.895035 3.626547 0.992338 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774695 0.011924 -0.005066 2 6 0 -0.356030 0.617056 0.208369 3 6 0 0.835952 -0.352658 0.079010 4 6 0 2.319418 0.031042 0.024667 5 6 0 2.811884 1.399349 0.091064 6 1 0 3.891515 1.555128 0.057525 7 1 0 2.319930 1.977881 -0.711136 8 1 0 2.389672 1.876039 0.993382 9 6 0 3.263296 -1.087081 -0.119108 10 1 0 4.326907 -0.856183 -0.167774 11 1 0 3.094823 -1.734821 0.766455 12 1 0 2.968532 -1.773566 -0.925936 13 1 0 0.742632 -1.177072 0.804280 14 1 0 0.682674 -0.949716 -0.833520 15 1 0 -0.244798 1.413499 -0.533157 16 1 0 -0.277281 1.094106 1.191136 17 6 0 -2.842210 1.113101 0.002311 18 1 0 -3.852023 0.707509 -0.183810 19 1 0 -2.895028 1.623226 0.971087 20 1 0 -2.647995 1.866606 -0.771058 21 6 0 -2.159060 -1.083335 0.991704 22 1 0 -3.156218 -1.481882 0.753602 23 1 0 -1.463609 -1.930288 0.939682 24 1 0 -2.195003 -0.727868 2.031337 25 8 0 -1.713950 -0.548774 -1.306612 26 1 0 -2.564465 -0.988787 -1.566894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9781957 0.7122282 0.6579761 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 477.2727499828 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.74D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999061 -0.042374 -0.001011 0.008997 Ang= -4.97 deg. 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. 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. Inv3: Mode=1 IEnd= 9483852. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1755 976. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1404 592. Error on total polarization charges = 0.00753 SCF Done: E(RB3LYP) = -390.097378552 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0105 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000947203 -0.002983597 -0.005848408 2 6 -0.007722626 -0.004426541 0.017234978 3 6 0.013127096 0.007020457 0.003125211 4 6 0.001134006 0.001109388 -0.022366061 5 6 -0.012616567 -0.003360465 -0.006191850 6 1 0.005530811 0.000280888 -0.003734977 7 1 0.000802292 0.001115425 -0.000239071 8 1 0.000353989 -0.000310465 0.000065724 9 6 0.010440125 -0.012115756 -0.008336130 10 1 -0.006855855 0.003027958 -0.000298442 11 1 -0.001658338 0.000982428 0.003363421 12 1 -0.003568264 0.003069232 0.001125047 13 1 -0.002133915 -0.004386874 0.006299122 14 1 -0.000463292 0.006868436 0.002125974 15 1 -0.001155597 0.001391473 0.000455883 16 1 -0.003456565 -0.001009815 -0.005407157 17 6 -0.009733406 -0.002775918 -0.000638988 18 1 0.004461653 0.000268146 0.005091095 19 1 -0.000008008 -0.000335879 0.001741602 20 1 0.001758827 -0.000818252 0.001373871 21 6 0.005348800 -0.008147134 0.000098829 22 1 -0.001493938 0.001142409 0.002256773 23 1 -0.001047574 -0.000487386 0.000740811 24 1 -0.000121097 0.002771234 0.001365777 25 8 0.013990786 0.021850144 -0.011099279 26 1 -0.005860546 -0.009739538 0.017696246 ------------------------------------------------------------------- Cartesian Forces: Max 0.022366061 RMS 0.006700948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037518281 RMS 0.006046410 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 12 10 ITU= 0 -1 1 0 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00229 0.00237 0.00240 0.00246 Eigenvalues --- 0.00247 0.00355 0.00668 0.02049 0.02168 Eigenvalues --- 0.03615 0.04149 0.04363 0.04704 0.05195 Eigenvalues --- 0.05271 0.05327 0.05459 0.05577 0.05898 Eigenvalues --- 0.06572 0.06943 0.07490 0.07670 0.09071 Eigenvalues --- 0.11757 0.12587 0.14153 0.15447 0.15694 Eigenvalues --- 0.15947 0.15987 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16136 0.16224 0.16565 Eigenvalues --- 0.16819 0.17130 0.20017 0.22401 0.23874 Eigenvalues --- 0.24461 0.26116 0.27880 0.28496 0.28524 Eigenvalues --- 0.28752 0.30192 0.30754 0.32948 0.34070 Eigenvalues --- 0.34461 0.34657 0.34756 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.34848 0.34867 0.35027 0.35163 Eigenvalues --- 0.39884 0.55923 RFO step: Lambda=-1.64592802D-03 EMin= 2.26389498D-06 Quartic linear search produced a step of -0.92329. Iteration 1 RMS(Cart)= 0.20233292 RMS(Int)= 0.06177551 Iteration 2 RMS(Cart)= 0.12816130 RMS(Int)= 0.01384102 Iteration 3 RMS(Cart)= 0.03254710 RMS(Int)= 0.00114490 Iteration 4 RMS(Cart)= 0.00050914 RMS(Int)= 0.00110351 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00110351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94236 -0.01217 -0.02203 0.01592 -0.00612 2.93625 R2 2.89827 -0.00012 0.00260 0.00147 0.00406 2.90234 R3 2.89127 0.00297 0.01156 0.00133 0.01289 2.90415 R4 2.68054 0.01327 0.04484 0.00276 0.04760 2.72814 R5 2.91404 -0.00905 -0.02355 0.00158 -0.02196 2.89208 R6 2.06712 0.00186 0.00266 -0.00289 -0.00023 2.06689 R7 2.06975 0.00096 0.00068 0.00233 0.00301 2.07276 R8 2.89742 -0.03752 -0.12400 -0.01322 -0.13722 2.76020 R9 2.08246 0.00022 -0.00164 -0.00881 -0.01045 2.07201 R10 2.08100 0.00409 0.01416 0.01739 0.03155 2.11255 R11 2.75096 -0.00211 0.01644 0.00757 0.02402 2.77498 R12 2.77846 -0.00307 0.00611 -0.00049 0.00562 2.78408 R13 2.06231 -0.00244 -0.00572 0.00034 -0.00538 2.05693 R14 2.08748 0.00048 -0.00215 0.00409 0.00194 2.08942 R15 2.08699 0.00001 -0.00711 -0.00578 -0.01289 2.07410 R16 2.05881 -0.00096 -0.00096 0.00061 -0.00034 2.05846 R17 2.09766 -0.00247 -0.01818 0.00328 -0.01490 2.08276 R18 2.07794 -0.00064 -0.00090 -0.00449 -0.00539 2.07255 R19 2.08630 -0.00484 -0.01495 -0.00060 -0.01554 2.07076 R20 2.07142 0.00059 -0.00073 0.00040 -0.00032 2.07110 R21 2.07319 -0.00106 -0.00422 -0.00046 -0.00468 2.06851 R22 2.07858 -0.00215 -0.00635 0.00021 -0.00614 2.07244 R23 2.07327 -0.00073 -0.00494 -0.00046 -0.00540 2.06787 R24 2.07740 -0.00223 -0.00786 -0.00123 -0.00909 2.06831 R25 1.87525 -0.01979 -0.04013 -0.00794 -0.04807 1.82718 A1 1.93316 -0.00341 -0.02165 0.00488 -0.01678 1.91638 A2 2.00182 -0.00273 -0.03943 -0.00310 -0.04254 1.95929 A3 1.81356 0.00050 0.01177 0.01139 0.02308 1.83664 A4 1.91345 0.00339 0.01536 0.00029 0.01596 1.92940 A5 1.89444 0.00194 0.01738 -0.01529 0.00220 1.89664 A6 1.90241 0.00044 0.01855 0.00120 0.02012 1.92254 A7 2.03577 -0.01781 -0.07471 -0.00452 -0.07935 1.95642 A8 1.85740 0.00594 0.02016 0.00692 0.02777 1.88518 A9 1.93669 0.00037 -0.03192 0.00138 -0.03146 1.90523 A10 1.89905 0.00432 0.01753 0.01593 0.03403 1.93308 A11 1.86878 0.01067 0.05738 -0.01652 0.04027 1.90906 A12 1.85858 -0.00254 0.01634 -0.00229 0.01419 1.87277 A13 2.20619 -0.02231 -0.12185 0.01682 -0.10527 2.10092 A14 1.92813 0.00917 0.03785 0.01190 0.05448 1.98261 A15 1.87850 0.00730 0.01915 -0.03505 -0.02055 1.85795 A16 1.86761 0.00471 -0.00119 0.03816 0.04030 1.90791 A17 1.81417 0.00562 0.02333 -0.04498 -0.02724 1.78694 A18 1.69912 0.00090 0.08426 0.00305 0.08901 1.78813 A19 2.16628 -0.01449 -0.05248 0.00942 -0.04306 2.12322 A20 2.02003 0.00896 0.05322 -0.00003 0.05318 2.07321 A21 2.09681 0.00554 -0.00082 -0.00941 -0.01024 2.08657 A22 2.05718 -0.00902 -0.07055 -0.00741 -0.07838 1.97880 A23 1.88440 0.00066 0.00292 -0.01285 -0.01092 1.87348 A24 1.88982 0.00213 0.02128 0.02237 0.04399 1.93381 A25 1.92144 0.00308 -0.00050 -0.01647 -0.01864 1.90280 A26 1.91952 0.00342 0.01916 0.00748 0.02732 1.94684 A27 1.76911 0.00122 0.04086 0.00960 0.05029 1.81940 A28 2.06000 -0.01009 -0.08552 -0.00128 -0.08554 1.97446 A29 1.84244 0.00401 0.05266 -0.03058 0.02111 1.86356 A30 1.95458 -0.00184 -0.04058 0.02249 -0.01629 1.93829 A31 1.88334 0.00286 0.03230 -0.01419 0.01669 1.90003 A32 1.94039 0.00387 -0.01251 0.01373 0.00452 1.94491 A33 1.75217 0.00386 0.07781 0.00540 0.08276 1.83493 A34 1.95203 -0.00594 -0.02781 -0.00118 -0.02901 1.92302 A35 1.95188 0.00025 -0.01046 -0.00341 -0.01390 1.93798 A36 1.94607 -0.00170 -0.01931 -0.00102 -0.02038 1.92569 A37 1.85031 0.00356 0.03437 0.00674 0.04112 1.89143 A38 1.87068 0.00354 0.01927 -0.00058 0.01867 1.88935 A39 1.88800 0.00084 0.00737 -0.00007 0.00723 1.89523 A40 1.92421 -0.00208 -0.00304 0.00751 0.00448 1.92868 A41 1.94173 0.00063 0.00700 0.00016 0.00704 1.94877 A42 1.97453 -0.00261 -0.03562 -0.00702 -0.04264 1.93189 A43 1.85946 0.00151 0.01899 0.00212 0.02101 1.88048 A44 1.86736 0.00222 0.01258 -0.00024 0.01245 1.87981 A45 1.89145 0.00066 0.00274 -0.00213 0.00049 1.89195 A46 1.95977 -0.01334 -0.08142 -0.00254 -0.08396 1.87581 D1 -3.03436 0.00042 0.01448 -0.11229 -0.09774 -3.13211 D2 -0.91218 -0.00107 0.00380 -0.08927 -0.08555 -0.99773 D3 1.10288 -0.00054 0.01777 -0.08738 -0.06969 1.03319 D4 1.07173 0.00077 0.03987 -0.11428 -0.07431 0.99742 D5 -3.08927 -0.00072 0.02919 -0.09127 -0.06212 3.13179 D6 -1.07422 -0.00019 0.04317 -0.08937 -0.04626 -1.12047 D7 -1.00321 0.00137 0.03087 -0.12163 -0.09062 -1.09383 D8 1.11898 -0.00012 0.02019 -0.09861 -0.07843 1.04054 D9 3.13403 0.00041 0.03417 -0.09672 -0.06257 3.07146 D10 3.10597 0.00059 -0.01193 0.00355 -0.00832 3.09764 D11 -1.10485 0.00127 0.00597 0.00901 0.01502 -1.08984 D12 1.01161 0.00131 -0.00507 0.00580 0.00078 1.01240 D13 -0.95083 -0.00293 -0.06705 0.00336 -0.06362 -1.01445 D14 1.12154 -0.00226 -0.04915 0.00882 -0.04028 1.08126 D15 -3.04518 -0.00221 -0.06019 0.00561 -0.05451 -3.09969 D16 1.12548 0.00072 -0.02391 -0.00409 -0.02810 1.09738 D17 -3.08533 0.00140 -0.00601 0.00137 -0.00476 -3.09010 D18 -0.96887 0.00144 -0.01705 -0.00184 -0.01900 -0.98786 D19 -3.10743 -0.00150 -0.06026 0.00467 -0.05561 3.12015 D20 -1.04842 -0.00055 -0.03408 0.01219 -0.02187 -1.07028 D21 1.08561 -0.00112 -0.05090 0.00439 -0.04642 1.03919 D22 0.98832 0.00238 -0.01471 0.00026 -0.01452 0.97380 D23 3.04733 0.00332 0.01147 0.00777 0.01923 3.06656 D24 -1.10183 0.00275 -0.00535 -0.00002 -0.00532 -1.10715 D25 -1.08306 -0.00223 -0.05735 0.01793 -0.03950 -1.12257 D26 0.97595 -0.00128 -0.03118 0.02544 -0.00576 0.97019 D27 3.10997 -0.00186 -0.04800 0.01765 -0.03030 3.07966 D28 3.12459 -0.00016 -0.11515 -0.06584 -0.18084 2.94375 D29 -1.10048 -0.00294 -0.12590 -0.06141 -0.18726 -1.28774 D30 0.98276 0.00254 -0.08497 -0.06929 -0.15445 0.82831 D31 2.96206 0.00172 -0.00042 -0.05953 -0.05925 2.90281 D32 -1.02521 -0.00392 -0.08440 0.04019 -0.04427 -1.06947 D33 0.81068 0.00452 0.04385 0.03224 0.07433 0.88501 D34 0.86192 0.00281 0.01078 -0.07794 -0.06598 0.79595 D35 -3.12535 -0.00283 -0.07320 0.02178 -0.05099 3.10685 D36 -1.28946 0.00561 0.05504 0.01383 0.06761 -1.22186 D37 -1.14040 -0.00187 -0.05099 -0.07462 -0.12429 -1.26468 D38 1.15552 -0.00752 -0.13497 0.02510 -0.10930 1.04621 D39 2.99140 0.00093 -0.00673 0.01715 0.00930 3.00070 D40 0.00102 -0.00106 -0.17150 -0.23123 -0.40515 -0.40413 D41 -3.12816 -0.00140 -0.16602 -0.22879 -0.39719 2.75784 D42 -2.31755 0.00220 -0.11101 -0.31871 -0.42864 -2.74619 D43 0.83646 0.00186 -0.10553 -0.31627 -0.42068 0.41577 D44 2.17934 -0.00237 -0.21277 -0.31778 -0.52928 1.65006 D45 -0.94984 -0.00271 -0.20729 -0.31534 -0.52132 -1.47116 D46 3.12671 0.00043 -0.01087 -0.01403 -0.02584 3.10087 D47 -0.96700 -0.00176 -0.05977 -0.05365 -0.11285 -1.07984 D48 0.93507 0.00091 -0.00070 -0.03834 -0.03875 0.89632 D49 -0.02781 0.00080 -0.01604 -0.01650 -0.03343 -0.06125 D50 2.16167 -0.00139 -0.06494 -0.05613 -0.12044 2.04122 D51 -2.21945 0.00128 -0.00587 -0.04082 -0.04634 -2.26580 D52 3.13522 -0.00278 -0.10931 -0.18942 -0.30054 2.83468 D53 -1.04213 -0.00236 -0.08435 -0.23268 -0.31666 -1.35879 D54 0.84850 0.00340 0.01524 -0.23264 -0.21599 0.63251 D55 0.00551 -0.00295 -0.10348 -0.18722 -0.29249 -0.28698 D56 2.11134 -0.00253 -0.07852 -0.23048 -0.30861 1.80274 D57 -2.28121 0.00323 0.02108 -0.23044 -0.20793 -2.48914 Item Value Threshold Converged? Maximum Force 0.037518 0.000450 NO RMS Force 0.006046 0.000300 NO Maximum Displacement 1.463518 0.001800 NO RMS Displacement 0.343311 0.001200 NO Predicted change in Energy=-7.853964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060785 -0.053372 0.014841 2 6 0 -0.103003 -0.278869 1.551607 3 6 0 1.274734 -0.110117 2.196239 4 6 0 1.401510 0.014823 3.645988 5 6 0 0.285757 0.479702 4.479858 6 1 0 0.514292 0.483527 5.544071 7 1 0 0.041985 1.509616 4.159910 8 1 0 -0.625902 -0.092614 4.265423 9 6 0 2.692634 -0.311687 4.275997 10 1 0 2.790943 0.090525 5.283526 11 1 0 2.754332 -1.411077 4.323598 12 1 0 3.530818 -0.005200 3.638529 13 1 0 2.022305 -0.822085 1.826826 14 1 0 1.675397 0.869116 1.835263 15 1 0 -0.819693 0.428982 1.977749 16 1 0 -0.479871 -1.288234 1.757156 17 6 0 -1.469024 -0.221615 -0.574559 18 1 0 -1.454647 -0.019954 -1.651547 19 1 0 -1.841555 -1.240512 -0.418864 20 1 0 -2.164776 0.480056 -0.103655 21 6 0 0.932630 -0.994524 -0.684552 22 1 0 0.923415 -0.826260 -1.768215 23 1 0 1.956105 -0.836228 -0.331186 24 1 0 0.664053 -2.040744 -0.507857 25 8 0 0.350593 1.319880 -0.155835 26 1 0 0.562165 1.445536 -1.090899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553796 0.000000 3 C 2.558383 1.530420 0.000000 4 C 3.915122 2.595428 1.460635 0.000000 5 C 4.510059 3.049790 2.557514 1.468454 0.000000 6 H 5.584922 4.111213 3.484059 2.146988 1.088482 7 H 4.431150 3.165904 2.828288 2.084906 1.105674 8 H 4.288163 2.770002 2.809670 2.122650 1.097565 9 C 5.079910 3.903712 2.525166 1.473269 2.541833 10 H 5.992671 4.736940 3.445358 2.148904 2.659568 11 H 5.322935 4.138864 2.899546 2.079056 3.113411 12 H 5.102258 4.199380 2.679762 2.129415 3.387239 13 H 2.865915 2.210829 1.096461 2.096462 3.427656 14 H 2.679412 2.135659 1.117914 2.020781 3.012744 15 H 2.159077 1.093752 2.173704 2.808610 2.735899 16 H 2.176277 1.096858 2.158563 2.967362 3.335399 17 C 1.535850 2.527820 3.901020 5.109685 5.396131 18 H 2.172744 3.486283 4.718379 6.018531 6.393182 19 H 2.183700 2.798227 4.222299 5.349426 5.610888 20 H 2.173790 2.750775 4.179478 5.195638 5.197470 21 C 1.536812 2.566146 3.032847 4.471264 5.409521 22 H 2.178370 3.517725 4.043906 5.499962 6.414870 23 H 2.190991 2.845257 2.716501 4.104848 5.260026 24 H 2.179048 2.816731 3.378222 4.692934 5.601166 25 O 1.443670 2.382668 2.903650 4.154692 4.711662 26 H 1.964040 3.224727 3.705818 5.018918 5.660616 6 7 8 9 10 6 H 0.000000 7 H 1.786570 0.000000 8 H 1.807464 1.739065 0.000000 9 C 2.643020 3.218162 3.325777 0.000000 10 H 2.324967 3.291368 3.570001 1.089291 0.000000 11 H 3.177555 3.989244 3.628734 1.102148 1.782586 12 H 3.601302 3.839071 4.204635 1.096746 1.806266 13 H 4.218606 3.847309 3.673130 2.590036 3.656835 14 H 3.905393 2.912432 3.482323 2.895902 3.706908 15 H 3.808037 2.583039 2.354372 4.262274 4.907078 16 H 4.297468 3.724719 2.782487 4.166893 5.003448 17 C 6.470580 5.262652 4.914562 6.391823 7.249960 18 H 7.477107 6.192942 5.975167 7.240222 8.132188 19 H 6.639196 5.663577 4.973733 6.592671 7.466522 20 H 6.250938 4.909967 4.667432 6.588067 7.330253 21 C 6.415246 5.525648 5.267325 5.307628 6.344180 22 H 7.439923 6.432411 6.272432 6.318814 7.352225 23 H 6.191867 5.416344 5.324334 4.695077 5.751593 24 H 6.558980 5.897464 5.314452 5.476316 6.527335 25 O 5.763265 4.330924 4.743016 5.271462 6.087141 26 H 6.704520 5.276902 5.698034 6.035752 6.887439 11 12 13 14 15 11 H 0.000000 12 H 1.746064 0.000000 13 H 2.667704 2.495031 0.000000 14 H 3.543331 2.731077 1.726435 0.000000 15 H 4.654297 4.676927 3.108842 2.537616 0.000000 16 H 4.130592 4.612089 2.546180 3.050482 1.764361 17 C 6.575979 6.541816 4.279789 4.109053 2.712781 18 H 7.439965 7.269111 4.983140 4.769220 3.711670 19 H 6.606226 6.844766 4.488610 4.679805 3.094376 20 H 6.882919 6.832217 4.791030 4.319455 2.478729 21 C 5.345435 5.139880 2.743017 3.220920 3.490680 22 H 6.387836 6.058511 3.759241 4.052756 4.318136 23 H 4.757587 4.350742 2.159073 2.771371 3.825832 24 H 5.301765 5.436386 2.963229 3.870442 3.805166 25 O 5.770738 5.125121 3.363567 2.433674 2.591419 26 H 6.502508 5.769317 3.973315 3.183390 3.515610 16 17 18 19 20 16 H 0.000000 17 C 2.748271 0.000000 18 H 3.765365 1.095800 0.000000 19 H 2.567396 1.095980 1.777349 0.000000 20 H 3.070565 1.094607 1.774898 1.778815 0.000000 21 C 2.836082 2.525357 2.753899 2.797714 3.479332 22 H 3.822417 2.741199 2.513747 3.104418 3.743547 23 H 3.240288 3.488336 3.747384 3.820125 4.331978 24 H 2.646719 2.804228 3.143327 2.631798 3.810522 25 O 3.339381 2.421268 2.700221 3.380873 2.652377 26 H 4.082984 2.678008 2.555292 3.666655 3.056634 21 22 23 24 25 21 C 0.000000 22 H 1.096687 0.000000 23 H 1.094269 1.769632 0.000000 24 H 1.094500 1.769389 1.775238 0.000000 25 O 2.444335 2.744779 2.693922 3.393519 0.000000 26 H 2.501250 2.397981 2.779690 3.536165 0.966901 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712904 0.002441 -0.000746 2 6 0 -0.308743 0.506254 0.433749 3 6 0 0.808523 -0.429618 -0.033205 4 6 0 2.202205 0.005523 0.008720 5 6 0 2.565859 1.428211 0.000305 6 1 0 3.637992 1.600388 0.075665 7 1 0 2.197968 1.856812 -0.950207 8 1 0 2.014199 1.976082 0.775003 9 6 0 3.263810 -1.015684 0.034330 10 1 0 4.242338 -0.622556 -0.238595 11 1 0 3.309662 -1.401027 1.065901 12 1 0 2.993150 -1.880989 -0.582794 13 1 0 0.732524 -1.443212 0.377987 14 1 0 0.643209 -0.599647 -1.125676 15 1 0 -0.168667 1.511171 0.025322 16 1 0 -0.279155 0.591374 1.526899 17 6 0 -2.790404 0.984701 0.481951 18 1 0 -3.779313 0.658829 0.140422 19 1 0 -2.805582 1.045535 1.576136 20 1 0 -2.601109 1.984870 0.079466 21 6 0 -2.007048 -1.415890 0.512681 22 1 0 -3.011638 -1.733855 0.208676 23 1 0 -1.292757 -2.144634 0.117526 24 1 0 -1.964324 -1.448010 1.605875 25 8 0 -1.690152 0.014149 -1.444189 26 1 0 -2.475070 -0.459962 -1.750814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9558869 0.7600674 0.6992789 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.5796083728 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.50D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996357 -0.085239 -0.002581 -0.000495 Ang= -9.78 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.993610 -0.112308 -0.002501 -0.010933 Ang= -12.96 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9124608. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1724 157. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1484 515. Error on total polarization charges = 0.00742 SCF Done: E(RB3LYP) = -390.110261006 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001228563 0.001032857 0.000634944 2 6 -0.001816009 -0.002775952 -0.005410229 3 6 0.004323664 0.004423308 -0.003130895 4 6 -0.000360773 -0.001495776 0.003753094 5 6 -0.000208625 0.001360876 -0.001807314 6 1 -0.000258929 -0.000581729 0.000321757 7 1 0.000382996 -0.000866637 0.000211946 8 1 0.000147795 -0.000582198 0.000342151 9 6 0.000131238 0.005320448 -0.003552636 10 1 0.000005479 -0.000450189 0.000681973 11 1 -0.001642220 -0.001699119 0.000629312 12 1 0.000145756 -0.001085531 -0.000120824 13 1 -0.001097577 -0.000725078 0.000848619 14 1 -0.000250887 -0.000162038 0.002089459 15 1 0.000473466 0.001144163 -0.000477598 16 1 0.000207830 0.000732508 -0.000541447 17 6 0.000143280 -0.001568754 0.002358488 18 1 0.000095496 -0.000376704 -0.000066858 19 1 -0.000486891 0.000158719 -0.000832062 20 1 -0.000165243 0.000114427 0.000169514 21 6 -0.000469203 0.000021312 0.000915414 22 1 -0.000550661 0.000385029 0.000333793 23 1 -0.000041056 0.000200470 -0.001024451 24 1 0.000154108 -0.000789715 -0.000244763 25 8 0.001378720 -0.002561380 0.007714496 26 1 0.000986808 0.000826685 -0.003795885 ------------------------------------------------------------------- Cartesian Forces: Max 0.007714496 RMS 0.001860150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006492912 RMS 0.001219770 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 13 DE= -8.40D-04 DEPred=-7.85D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-01 DXNew= 5.0243D-01 2.8218D+00 Trust test= 1.07D+00 RLast= 9.41D-01 DXMaxT set to 5.02D-01 ITU= 1 0 -1 1 0 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00166 0.00236 0.00239 0.00242 Eigenvalues --- 0.00252 0.00356 0.00682 0.01164 0.02192 Eigenvalues --- 0.03872 0.04225 0.04413 0.04838 0.04866 Eigenvalues --- 0.05457 0.05484 0.05579 0.05589 0.06391 Eigenvalues --- 0.06574 0.06895 0.07317 0.07554 0.08412 Eigenvalues --- 0.10685 0.11984 0.12900 0.13895 0.15426 Eigenvalues --- 0.15830 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16015 0.16030 0.16042 0.16183 0.16321 Eigenvalues --- 0.16507 0.16773 0.20070 0.21155 0.23539 Eigenvalues --- 0.24329 0.26010 0.27896 0.28077 0.28520 Eigenvalues --- 0.28526 0.28770 0.31010 0.32689 0.34064 Eigenvalues --- 0.34437 0.34656 0.34753 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34833 0.34837 0.34890 0.34987 0.35064 Eigenvalues --- 0.41172 0.57572 RFO step: Lambda=-1.35164582D-03 EMin= 1.08254201D-05 Quartic linear search produced a step of -0.13237. Iteration 1 RMS(Cart)= 0.16706205 RMS(Int)= 0.01114560 Iteration 2 RMS(Cart)= 0.02984576 RMS(Int)= 0.00078713 Iteration 3 RMS(Cart)= 0.00050605 RMS(Int)= 0.00074651 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00074651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93625 -0.00649 -0.00235 0.00176 -0.00059 2.93566 R2 2.90234 -0.00006 -0.00017 -0.00030 -0.00047 2.90187 R3 2.90415 -0.00046 -0.00005 -0.00454 -0.00459 2.89957 R4 2.72814 -0.00145 0.00013 -0.02231 -0.02219 2.70595 R5 2.89208 0.00170 -0.00047 0.02228 0.02181 2.91389 R6 2.06689 0.00025 0.00041 -0.00182 -0.00141 2.06548 R7 2.07276 -0.00085 -0.00030 -0.00246 -0.00277 2.07000 R8 2.76020 0.00030 0.00039 0.05601 0.05639 2.81659 R9 2.07201 -0.00056 0.00115 -0.00632 -0.00517 2.06684 R10 2.11255 -0.00091 -0.00215 -0.00259 -0.00474 2.10781 R11 2.77498 -0.00079 -0.00082 -0.00893 -0.00975 2.76522 R12 2.78408 -0.00266 0.00013 -0.01545 -0.01532 2.76876 R13 2.05693 0.00026 -0.00011 0.00396 0.00385 2.06079 R14 2.08942 -0.00094 -0.00057 -0.00097 -0.00154 2.08788 R15 2.07410 0.00010 0.00069 0.00033 0.00101 2.07511 R16 2.05846 0.00047 -0.00009 0.00212 0.00203 2.06049 R17 2.08276 0.00163 -0.00063 0.01716 0.01653 2.09929 R18 2.07255 -0.00012 0.00059 -0.00383 -0.00325 2.06930 R19 2.07076 -0.00000 -0.00009 0.00687 0.00679 2.07755 R20 2.07110 -0.00010 -0.00006 0.00055 0.00049 2.07159 R21 2.06851 0.00025 0.00001 0.00246 0.00248 2.07098 R22 2.07244 -0.00027 -0.00010 0.00315 0.00305 2.07549 R23 2.06787 -0.00034 0.00001 0.00315 0.00316 2.07103 R24 2.06831 0.00069 0.00008 0.00473 0.00481 2.07311 R25 1.82718 0.00400 0.00061 0.01507 0.01568 1.84286 A1 1.91638 -0.00123 -0.00088 0.00744 0.00654 1.92292 A2 1.95929 0.00299 -0.00002 0.01483 0.01481 1.97409 A3 1.83664 -0.00282 -0.00137 -0.01557 -0.01691 1.81972 A4 1.92940 -0.00149 0.00009 -0.00684 -0.00683 1.92257 A5 1.89664 0.00285 0.00220 0.00171 0.00392 1.90056 A6 1.92254 -0.00030 -0.00000 -0.00211 -0.00205 1.92049 A7 1.95642 0.00176 -0.00021 0.02931 0.02915 1.98557 A8 1.88518 -0.00101 -0.00079 -0.00257 -0.00325 1.88193 A9 1.90523 -0.00056 -0.00041 0.00960 0.00942 1.91464 A10 1.93308 -0.00160 -0.00199 -0.00923 -0.01137 1.92171 A11 1.90906 0.00071 0.00289 -0.02773 -0.02508 1.88397 A12 1.87277 0.00064 0.00046 0.00004 0.00025 1.87302 A13 2.10092 -0.00226 -0.00354 0.06294 0.05832 2.15924 A14 1.98261 0.00039 -0.00179 0.00436 0.00044 1.98305 A15 1.85795 0.00163 0.00547 -0.03385 -0.02706 1.83089 A16 1.90791 0.00098 -0.00550 0.02034 0.01282 1.92073 A17 1.78694 -0.00077 0.00695 -0.06905 -0.06089 1.72605 A18 1.78813 0.00036 0.00030 -0.01026 -0.01007 1.77807 A19 2.12322 -0.00032 -0.00182 0.03845 0.03628 2.15950 A20 2.07321 -0.00141 0.00059 -0.03984 -0.03954 2.03367 A21 2.08657 0.00173 0.00124 0.00221 0.00313 2.08970 A22 1.97880 0.00012 0.00026 0.02654 0.02680 2.00560 A23 1.87348 -0.00003 0.00186 -0.00454 -0.00271 1.87077 A24 1.93381 -0.00034 -0.00277 -0.00390 -0.00668 1.92714 A25 1.90280 0.00025 0.00240 -0.00887 -0.00650 1.89629 A26 1.94684 -0.00037 -0.00087 -0.00883 -0.00968 1.93716 A27 1.81940 0.00043 -0.00080 -0.00305 -0.00389 1.81551 A28 1.97446 0.00055 -0.00094 0.04897 0.04510 2.01956 A29 1.86356 -0.00254 0.00476 -0.07555 -0.07010 1.79345 A30 1.93829 0.00116 -0.00366 0.05409 0.04750 1.98578 A31 1.90003 -0.00009 0.00242 -0.04548 -0.04247 1.85756 A32 1.94491 0.00020 -0.00239 0.03809 0.03114 1.97605 A33 1.83493 0.00056 0.00020 -0.03489 -0.03390 1.80103 A34 1.92302 -0.00030 -0.00015 0.01010 0.00991 1.93293 A35 1.93798 0.00122 0.00034 0.00603 0.00633 1.94431 A36 1.92569 -0.00012 -0.00007 0.01294 0.01277 1.93846 A37 1.89143 -0.00067 -0.00052 -0.01966 -0.02016 1.87127 A38 1.88935 0.00017 0.00029 -0.00718 -0.00698 1.88236 A39 1.89523 -0.00033 0.00010 -0.00331 -0.00329 1.89194 A40 1.92868 -0.00142 -0.00103 -0.00008 -0.00115 1.92754 A41 1.94877 0.00081 0.00007 -0.00490 -0.00485 1.94392 A42 1.93189 0.00087 0.00054 0.01765 0.01817 1.95006 A43 1.88048 -0.00006 -0.00006 -0.00761 -0.00770 1.87277 A44 1.87981 0.00007 0.00016 -0.00494 -0.00482 1.87499 A45 1.89195 -0.00029 0.00033 -0.00080 -0.00049 1.89146 A46 1.87581 0.00059 -0.00056 0.04080 0.04025 1.91605 D1 -3.13211 0.00108 0.01501 0.04683 0.06195 -3.07016 D2 -0.99773 -0.00049 0.01187 0.05228 0.06423 -0.93350 D3 1.03319 -0.00058 0.01177 0.05606 0.06778 1.10097 D4 0.99742 0.00180 0.01555 0.03983 0.05538 1.05280 D5 3.13179 0.00022 0.01241 0.04528 0.05766 -3.09373 D6 -1.12047 0.00013 0.01231 0.04906 0.06121 -1.05926 D7 -1.09383 0.00229 0.01642 0.04403 0.06052 -1.03331 D8 1.04054 0.00072 0.01328 0.04948 0.06280 1.10335 D9 3.07146 0.00063 0.01318 0.05326 0.06636 3.13782 D10 3.09764 -0.00142 -0.00061 0.02831 0.02775 3.12540 D11 -1.08984 -0.00167 -0.00113 0.01425 0.01311 -1.07673 D12 1.01240 -0.00137 -0.00083 0.02264 0.02183 1.03422 D13 -1.01445 0.00050 -0.00119 0.04767 0.04649 -0.96796 D14 1.08126 0.00024 -0.00171 0.03360 0.03185 1.11310 D15 -3.09969 0.00055 -0.00141 0.04199 0.04056 -3.05913 D16 1.09738 0.00102 0.00029 0.04192 0.04223 1.13961 D17 -3.09010 0.00077 -0.00023 0.02785 0.02759 -3.06251 D18 -0.98786 0.00108 0.00007 0.03624 0.03630 -0.95156 D19 3.12015 0.00033 -0.00128 0.04642 0.04514 -3.11790 D20 -1.07028 -0.00017 -0.00199 0.03352 0.03153 -1.03875 D21 1.03919 0.00060 -0.00115 0.04134 0.04017 1.07936 D22 0.97380 0.00087 -0.00019 0.03123 0.03106 1.00486 D23 3.06656 0.00037 -0.00090 0.01833 0.01745 3.08401 D24 -1.10715 0.00115 -0.00006 0.02614 0.02609 -1.08106 D25 -1.12257 -0.00152 -0.00299 0.03485 0.03185 -1.09071 D26 0.97019 -0.00202 -0.00371 0.02196 0.01824 0.98844 D27 3.07966 -0.00125 -0.00287 0.02977 0.02689 3.10655 D28 2.94375 0.00106 0.00743 0.11165 0.11911 3.06286 D29 -1.28774 -0.00046 0.00674 0.11297 0.11974 -1.16800 D30 0.82831 -0.00068 0.00826 0.10433 0.11254 0.94085 D31 2.90281 -0.00097 0.00778 -0.00140 0.00613 2.90894 D32 -1.06947 -0.00147 -0.00624 0.10761 0.10158 -0.96790 D33 0.88501 0.00012 -0.00355 0.07749 0.07419 0.95919 D34 0.79595 0.00023 0.01028 -0.01168 -0.00160 0.79435 D35 3.10685 -0.00027 -0.00374 0.09733 0.09385 -3.08249 D36 -1.22186 0.00132 -0.00106 0.06722 0.06646 -1.15540 D37 -1.26468 -0.00003 0.00914 0.01093 0.01956 -1.24513 D38 1.04621 -0.00053 -0.00488 0.11993 0.11501 1.16122 D39 3.00070 0.00106 -0.00219 0.08982 0.08762 3.08831 D40 -0.40413 -0.00023 0.02904 0.25827 0.28804 -0.11609 D41 2.75784 -0.00019 0.02877 0.21122 0.24078 2.99862 D42 -2.74619 0.00042 0.04082 0.16124 0.20166 -2.54453 D43 0.41577 0.00045 0.04055 0.11419 0.15441 0.57018 D44 1.65006 0.00001 0.03955 0.19606 0.23519 1.88526 D45 -1.47116 0.00005 0.03929 0.14901 0.18794 -1.28322 D46 3.10087 -0.00033 0.00186 0.01342 0.01475 3.11562 D47 -1.07984 0.00004 0.00637 0.01558 0.02143 -1.05841 D48 0.89632 0.00035 0.00503 0.00753 0.01207 0.90839 D49 -0.06125 -0.00040 0.00213 0.06035 0.06297 0.00173 D50 2.04122 -0.00004 0.00663 0.06251 0.06965 2.11088 D51 -2.26580 0.00028 0.00529 0.05446 0.06029 -2.20551 D52 2.83468 0.00045 0.02411 0.00846 0.03377 2.86845 D53 -1.35879 -0.00102 0.02982 -0.06906 -0.03966 -1.39845 D54 0.63251 -0.00119 0.03077 -0.12522 -0.09679 0.53572 D55 -0.28698 0.00051 0.02388 -0.03804 -0.01191 -0.29889 D56 1.80274 -0.00096 0.02959 -0.11555 -0.08534 1.71740 D57 -2.48914 -0.00113 0.03055 -0.17171 -0.14247 -2.63161 Item Value Threshold Converged? Maximum Force 0.006493 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.766552 0.001800 NO RMS Displacement 0.190721 0.001200 NO Predicted change in Energy=-1.064042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032803 -0.068198 -0.026231 2 6 0 -0.123633 -0.228171 1.516321 3 6 0 1.237899 -0.125999 2.232871 4 6 0 1.386802 0.040208 3.706549 5 6 0 0.263097 0.264555 4.616594 6 1 0 0.533519 0.340974 5.670287 7 1 0 -0.224137 1.206823 4.307640 8 1 0 -0.511864 -0.498256 4.463688 9 6 0 2.746178 -0.065657 4.242825 10 1 0 2.885953 0.313035 5.255717 11 1 0 2.905143 -1.163961 4.293269 12 1 0 3.522728 0.267508 3.546365 13 1 0 1.984569 -0.831707 1.857776 14 1 0 1.661759 0.852340 1.905263 15 1 0 -0.804857 0.539215 1.892769 16 1 0 -0.561770 -1.201741 1.761443 17 6 0 -1.438711 -0.081327 -0.643750 18 1 0 -1.386336 0.047891 -1.734263 19 1 0 -1.950136 -1.032189 -0.453884 20 1 0 -2.054516 0.729616 -0.238546 21 6 0 0.846836 -1.134957 -0.691508 22 1 0 0.899933 -0.966798 -1.775562 23 1 0 1.872379 -1.104178 -0.306277 24 1 0 0.448767 -2.145149 -0.534792 25 8 0 0.543588 1.229225 -0.213016 26 1 0 0.704023 1.385568 -1.162136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553482 0.000000 3 C 2.592599 1.541964 0.000000 4 C 3.995081 2.674049 1.490477 0.000000 5 C 4.664130 3.162916 2.604785 1.463293 0.000000 6 H 5.739204 4.243962 3.539780 2.162133 1.090521 7 H 4.521585 3.140187 2.866815 2.077841 1.104861 8 H 4.535837 2.985070 2.859508 2.113796 1.098101 9 C 5.093877 3.961825 2.513655 1.465163 2.532673 10 H 6.046772 4.830487 3.470797 2.172973 2.700037 11 H 5.337631 4.214336 2.846455 2.024752 3.020861 12 H 5.051529 4.202705 2.664687 2.153951 3.430830 13 H 2.863951 2.219316 1.093726 2.129677 3.431666 14 H 2.729396 2.122829 1.115406 1.994941 3.106938 15 H 2.155825 1.093005 2.175093 2.888282 2.938569 16 H 2.181859 1.095394 2.149018 3.020399 3.313959 17 C 1.535603 2.533159 3.929527 5.188775 5.539585 18 H 2.182407 3.498132 4.759727 6.106782 6.565132 19 H 2.188226 2.804330 4.266544 5.440073 5.682402 20 H 2.183782 2.779428 4.204756 5.280314 5.399999 21 C 1.534384 2.576544 3.118160 4.584264 5.520447 22 H 2.176611 3.525584 4.109586 5.595055 6.540753 23 H 2.186641 2.841358 2.794042 4.200973 5.357040 24 H 2.191865 2.865224 3.515630 4.862578 5.690160 25 O 1.431929 2.357922 2.881157 4.181837 4.932991 26 H 1.986611 3.234702 3.754454 5.097084 5.902949 6 7 8 9 10 6 H 0.000000 7 H 1.783407 0.000000 8 H 1.803611 1.736212 0.000000 9 C 2.664368 3.232054 3.294049 0.000000 10 H 2.388848 3.371997 3.581992 1.090365 0.000000 11 H 3.128196 3.925966 3.485418 1.110894 1.763007 12 H 3.667672 3.937112 4.207827 1.095028 1.824676 13 H 4.244522 3.877605 3.624105 2.618271 3.697153 14 H 3.963562 3.074683 3.618602 2.735485 3.607637 15 H 4.012504 2.571875 2.787797 4.300986 4.998265 16 H 4.342660 3.521122 2.792760 4.288411 5.137247 17 C 6.628355 5.258401 5.207570 6.433673 7.325432 18 H 7.655005 6.260865 6.283118 7.267472 8.196498 19 H 6.749784 5.537541 5.151332 6.711827 7.602430 20 H 6.462450 4.924005 5.098867 6.615270 7.400587 21 C 6.538270 5.623380 5.369124 5.394307 6.451680 22 H 7.568698 6.556944 6.414120 6.359375 7.417623 23 H 6.292879 5.569950 5.366965 4.747250 5.828517 24 H 6.685132 5.927703 5.349753 5.694559 6.746298 25 O 5.949987 4.585438 5.096050 5.136404 6.019396 26 H 6.913917 5.550845 6.056159 5.957353 6.862943 11 12 13 14 15 11 H 0.000000 12 H 1.728693 0.000000 13 H 2.624781 2.534865 0.000000 14 H 3.363635 2.549205 1.715364 0.000000 15 H 4.735747 4.640711 3.108303 2.486443 0.000000 16 H 4.293141 4.693375 2.574888 3.030514 1.762744 17 C 6.664481 6.503431 4.305757 4.120936 2.687149 18 H 7.497767 7.213333 5.003942 4.814995 3.706060 19 H 6.791653 6.902423 4.567917 4.707739 3.047582 20 H 6.980056 6.756089 4.811080 4.292048 2.477984 21 C 5.393094 5.204505 2.808068 3.369966 3.494200 22 H 6.394563 6.060154 3.794183 4.175897 4.316368 23 H 4.714445 4.409991 2.184022 2.960276 3.834598 24 H 5.505150 5.650309 3.131804 4.050945 3.830200 25 O 5.622356 4.892149 3.257613 2.424759 2.593984 26 H 6.411432 5.600458 3.959289 3.257380 3.510766 16 17 18 19 20 16 H 0.000000 17 C 2.794513 0.000000 18 H 3.802821 1.099391 0.000000 19 H 2.619920 1.096241 1.767431 0.000000 20 H 3.155691 1.095917 1.774369 1.777983 0.000000 21 C 2.829417 2.517169 2.733775 2.808929 3.478455 22 H 3.834342 2.744870 2.501665 3.142292 3.737513 23 H 3.195320 3.481871 3.739737 3.826041 4.334500 24 H 2.680279 2.798893 3.100929 2.645744 3.823409 25 O 3.321130 2.415075 2.726601 3.375007 2.645828 26 H 4.104109 2.647982 2.546823 3.659471 2.982084 21 22 23 24 25 21 C 0.000000 22 H 1.098302 0.000000 23 H 1.095942 1.767292 0.000000 24 H 1.097045 1.769625 1.778345 0.000000 25 O 2.431105 2.718648 2.686848 3.391007 0.000000 26 H 2.568059 2.438913 2.880345 3.595090 0.975197 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.744044 0.005877 -0.007363 2 6 0 -0.342256 0.592216 0.315905 3 6 0 0.817799 -0.388151 0.049810 4 6 0 2.250997 0.018629 0.005137 5 6 0 2.703453 1.408749 0.068983 6 1 0 3.785777 1.540878 0.050195 7 1 0 2.268258 1.933984 -0.800184 8 1 0 2.260176 1.916440 0.935921 9 6 0 3.235941 -1.063164 -0.074326 10 1 0 4.242262 -0.765868 -0.370685 11 1 0 3.307560 -1.407599 0.979392 12 1 0 2.874672 -1.951170 -0.603492 13 1 0 0.714901 -1.341816 0.575329 14 1 0 0.693178 -0.697915 -1.014449 15 1 0 -0.212788 1.498462 -0.281270 16 1 0 -0.299571 0.887431 1.369905 17 6 0 -2.824997 1.078781 0.188840 18 1 0 -3.819768 0.678296 -0.053445 19 1 0 -2.859489 1.426535 1.227888 20 1 0 -2.643941 1.943560 -0.459550 21 6 0 -2.080631 -1.241341 0.820581 22 1 0 -3.067965 -1.632587 0.540640 23 1 0 -1.352346 -2.042401 0.650309 24 1 0 -2.107130 -1.020715 1.894885 25 8 0 -1.673119 -0.332202 -1.397001 26 1 0 -2.496403 -0.777465 -1.670780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9667808 0.7385520 0.6808778 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.8370612721 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.57D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997644 0.068277 0.001978 0.006308 Ang= 7.87 deg. 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. 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. Inv3: Mode=1 IEnd= 9398700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1018. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1759 1008. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1478 768. Error on total polarization charges = 0.00742 SCF Done: E(RB3LYP) = -390.107117198 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000723633 -0.000127299 -0.000949283 2 6 0.000904578 -0.009903322 0.007434832 3 6 -0.001922151 0.020943809 0.002573235 4 6 0.000307002 -0.010056338 -0.011293583 5 6 -0.004548675 0.004383962 -0.003081777 6 1 0.002285712 -0.001001705 -0.001653260 7 1 -0.000529626 -0.000385971 -0.000172536 8 1 -0.000224088 -0.000694209 -0.001340260 9 6 0.004517450 -0.007846137 -0.001527037 10 1 -0.001946087 0.003142680 -0.001408736 11 1 -0.001071986 0.000132948 0.002006527 12 1 -0.001417735 0.002293720 0.000598876 13 1 0.001049750 -0.002428210 0.002608069 14 1 0.002307931 -0.000176293 -0.001083865 15 1 -0.000126643 0.001428402 0.000768354 16 1 -0.002858200 -0.000244185 -0.002624442 17 6 -0.003554249 -0.002390453 0.000356255 18 1 0.001634934 0.000252417 0.002135317 19 1 -0.000015713 0.000030061 0.000353879 20 1 0.001106146 -0.000323479 0.000793349 21 6 0.002442139 -0.002670582 0.000656149 22 1 -0.000920419 0.000676658 0.001330763 23 1 -0.000556177 -0.000298740 -0.000734574 24 1 -0.000028148 0.001131902 0.000517005 25 8 0.005526999 0.007686956 0.000262478 26 1 -0.001639111 -0.003556592 0.003474265 ------------------------------------------------------------------- Cartesian Forces: Max 0.020943809 RMS 0.003937689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019038808 RMS 0.003205806 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 DE= 3.14D-03 DEPred=-1.06D-03 R=-2.95D+00 Trust test=-2.95D+00 RLast= 7.28D-01 DXMaxT set to 2.51D-01 ITU= -1 1 0 -1 1 0 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00233 0.00237 0.00240 0.00244 Eigenvalues --- 0.00311 0.00356 0.00664 0.01893 0.02194 Eigenvalues --- 0.03684 0.04237 0.04388 0.04655 0.04880 Eigenvalues --- 0.05341 0.05378 0.05468 0.05497 0.06138 Eigenvalues --- 0.06597 0.06759 0.07011 0.07802 0.08673 Eigenvalues --- 0.10791 0.12094 0.13986 0.14497 0.15416 Eigenvalues --- 0.15772 0.15955 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16011 0.16087 0.16178 0.16284 Eigenvalues --- 0.16639 0.16973 0.19072 0.21217 0.22962 Eigenvalues --- 0.24611 0.26193 0.27641 0.28471 0.28524 Eigenvalues --- 0.28738 0.29917 0.31234 0.33282 0.34126 Eigenvalues --- 0.34219 0.34599 0.34660 0.34777 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34818 0.34836 0.34864 0.35023 0.35697 Eigenvalues --- 0.37569 0.46577 RFO step: Lambda=-2.45963930D-03 EMin= 4.98968527D-05 Quartic linear search produced a step of -0.84878. Iteration 1 RMS(Cart)= 0.18552027 RMS(Int)= 0.02362549 Iteration 2 RMS(Cart)= 0.06704105 RMS(Int)= 0.00150893 Iteration 3 RMS(Cart)= 0.00241631 RMS(Int)= 0.00065171 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00065171 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93566 -0.00790 0.00050 -0.01764 -0.01714 2.91852 R2 2.90187 -0.00069 0.00040 0.00008 0.00047 2.90234 R3 2.89957 0.00060 0.00389 -0.00233 0.00156 2.90113 R4 2.70595 0.00482 0.01883 -0.01158 0.00725 2.71321 R5 2.91389 -0.00694 -0.01852 0.01812 -0.00039 2.91350 R6 2.06548 0.00134 0.00120 0.00327 0.00446 2.06994 R7 2.07000 0.00077 0.00235 -0.00649 -0.00414 2.06586 R8 2.81659 -0.01904 -0.04787 -0.01232 -0.06019 2.75641 R9 2.06684 0.00139 0.00439 -0.00650 -0.00211 2.06473 R10 2.10781 0.00104 0.00402 -0.00188 0.00215 2.10996 R11 2.76522 -0.00120 0.00828 -0.00282 0.00546 2.77068 R12 2.76876 0.00011 0.01300 -0.02692 -0.01392 2.75483 R13 2.06079 -0.00110 -0.00327 0.00293 -0.00034 2.06044 R14 2.08788 -0.00004 0.00130 -0.00752 -0.00621 2.08167 R15 2.07511 0.00083 -0.00086 -0.00141 -0.00226 2.07285 R16 2.06049 -0.00046 -0.00172 0.00523 0.00351 2.06400 R17 2.09929 -0.00020 -0.01403 0.01672 0.00269 2.10198 R18 2.06930 -0.00069 0.00276 -0.00366 -0.00090 2.06840 R19 2.07755 -0.00201 -0.00576 0.00278 -0.00298 2.07457 R20 2.07159 0.00005 -0.00042 -0.00085 -0.00127 2.07032 R21 2.07098 -0.00058 -0.00210 0.00127 -0.00083 2.07015 R22 2.07549 -0.00126 -0.00259 0.00038 -0.00221 2.07328 R23 2.07103 -0.00078 -0.00268 -0.00117 -0.00386 2.06717 R24 2.07311 -0.00096 -0.00408 0.00427 0.00019 2.07330 R25 1.84286 -0.00422 -0.01331 0.01609 0.00278 1.84564 A1 1.92292 -0.00231 -0.00555 -0.00630 -0.01180 1.91112 A2 1.97409 0.00050 -0.01257 0.02061 0.00797 1.98206 A3 1.81972 -0.00041 0.01435 -0.02606 -0.01166 1.80806 A4 1.92257 0.00079 0.00580 -0.01557 -0.00974 1.91284 A5 1.90056 0.00198 -0.00333 0.02472 0.02136 1.92192 A6 1.92049 -0.00055 0.00174 0.00323 0.00494 1.92543 A7 1.98557 -0.00632 -0.02474 0.03349 0.00831 1.99387 A8 1.88193 0.00227 0.00276 -0.00883 -0.00643 1.87550 A9 1.91464 -0.00034 -0.00799 0.01035 0.00165 1.91629 A10 1.92171 0.00021 0.00965 -0.05323 -0.04336 1.87835 A11 1.88397 0.00541 0.02129 0.01071 0.03211 1.91609 A12 1.87302 -0.00104 -0.00021 0.00624 0.00665 1.87967 A13 2.15924 -0.01430 -0.04950 -0.01408 -0.06537 2.09387 A14 1.98305 0.00573 -0.00038 -0.00716 -0.01091 1.97214 A15 1.83089 0.00497 0.02297 0.03381 0.05699 1.88788 A16 1.92073 0.00350 -0.01088 -0.02119 -0.03470 1.88603 A17 1.72605 0.00426 0.05168 -0.01093 0.04192 1.76797 A18 1.77807 -0.00192 0.00854 0.04029 0.04886 1.82693 A19 2.15950 -0.01070 -0.03079 0.00666 -0.02396 2.13554 A20 2.03367 0.00670 0.03356 -0.02196 0.01177 2.04544 A21 2.08970 0.00402 -0.00266 0.01498 0.01250 2.10220 A22 2.00560 -0.00359 -0.02275 0.00142 -0.02142 1.98418 A23 1.87077 0.00142 0.00230 0.00826 0.01063 1.88140 A24 1.92714 -0.00104 0.00567 -0.01065 -0.00514 1.92199 A25 1.89629 0.00153 0.00552 0.00694 0.01257 1.90886 A26 1.93716 0.00211 0.00822 -0.01297 -0.00503 1.93213 A27 1.81551 -0.00005 0.00330 0.00914 0.01245 1.82796 A28 2.01956 -0.00422 -0.03828 0.01123 -0.02524 1.99432 A29 1.79345 0.00144 0.05950 -0.06107 -0.00205 1.79141 A30 1.98578 -0.00075 -0.04031 0.02238 -0.01615 1.96964 A31 1.85756 0.00141 0.03605 -0.01766 0.01798 1.87554 A32 1.97605 0.00087 -0.02643 0.01211 -0.01127 1.96478 A33 1.80103 0.00248 0.02877 0.02148 0.04968 1.85071 A34 1.93293 -0.00221 -0.00841 -0.00135 -0.00974 1.92318 A35 1.94431 0.00054 -0.00538 0.00866 0.00332 1.94764 A36 1.93846 -0.00140 -0.01084 0.00437 -0.00641 1.93205 A37 1.87127 0.00118 0.01711 -0.01407 0.00303 1.87430 A38 1.88236 0.00159 0.00593 0.00076 0.00673 1.88909 A39 1.89194 0.00048 0.00279 0.00083 0.00370 1.89565 A40 1.92754 -0.00175 0.00097 -0.01166 -0.01069 1.91685 A41 1.94392 0.00128 0.00412 0.00658 0.01074 1.95466 A42 1.95006 -0.00091 -0.01542 0.00841 -0.00704 1.94302 A43 1.87277 0.00034 0.00654 -0.00349 0.00311 1.87589 A44 1.87499 0.00110 0.00409 -0.00556 -0.00155 1.87344 A45 1.89146 0.00001 0.00042 0.00509 0.00553 1.89699 A46 1.91605 -0.00570 -0.03416 0.02064 -0.01352 1.90253 D1 -3.07016 0.00136 -0.05258 -0.00157 -0.05429 -3.12445 D2 -0.93350 -0.00090 -0.05452 -0.05382 -0.10848 -1.04198 D3 1.10097 -0.00104 -0.05753 -0.04577 -0.10329 0.99768 D4 1.05280 0.00171 -0.04701 0.00859 -0.03841 1.01438 D5 -3.09373 -0.00055 -0.04894 -0.04366 -0.09260 3.09686 D6 -1.05926 -0.00069 -0.05196 -0.03561 -0.08741 -1.14667 D7 -1.03331 0.00236 -0.05137 0.01020 -0.04119 -1.07450 D8 1.10335 0.00011 -0.05331 -0.04205 -0.09538 1.00797 D9 3.13782 -0.00004 -0.05632 -0.03400 -0.09019 3.04763 D10 3.12540 -0.00042 -0.02356 0.00436 -0.01930 3.10610 D11 -1.07673 -0.00005 -0.01113 -0.00857 -0.01977 -1.09650 D12 1.03422 -0.00004 -0.01853 0.00142 -0.01721 1.01702 D13 -0.96796 -0.00086 -0.03946 0.01519 -0.02422 -0.99217 D14 1.11310 -0.00049 -0.02703 0.00226 -0.02468 1.08842 D15 -3.05913 -0.00048 -0.03443 0.01225 -0.02212 -3.08125 D16 1.13961 0.00020 -0.03585 0.02516 -0.01066 1.12895 D17 -3.06251 0.00058 -0.02342 0.01223 -0.01113 -3.07364 D18 -0.95156 0.00059 -0.03081 0.02222 -0.00857 -0.96013 D19 -3.11790 -0.00081 -0.03831 -0.03768 -0.07598 3.08931 D20 -1.03875 -0.00071 -0.02676 -0.04545 -0.07224 -1.11100 D21 1.07936 -0.00043 -0.03410 -0.02838 -0.06252 1.01684 D22 1.00486 0.00125 -0.02636 -0.03261 -0.05896 0.94590 D23 3.08401 0.00135 -0.01481 -0.04038 -0.05522 3.02879 D24 -1.08106 0.00163 -0.02215 -0.02331 -0.04550 -1.12656 D25 -1.09071 -0.00137 -0.02704 -0.05544 -0.08240 -1.17311 D26 0.98844 -0.00127 -0.01549 -0.06321 -0.07867 0.90977 D27 3.10655 -0.00098 -0.02282 -0.04613 -0.06894 3.03761 D28 3.06286 0.00055 -0.10110 -0.05495 -0.15606 2.90680 D29 -1.16800 -0.00140 -0.10163 -0.06424 -0.16599 -1.33400 D30 0.94085 0.00048 -0.09552 -0.06585 -0.16124 0.77961 D31 2.90894 0.00181 -0.00520 0.05140 0.04557 2.95451 D32 -0.96790 -0.00315 -0.08622 -0.01768 -0.10390 -1.07180 D33 0.95919 -0.00003 -0.06297 0.04577 -0.01691 0.94229 D34 0.79435 0.00310 0.00136 0.07875 0.07930 0.87365 D35 -3.08249 -0.00186 -0.07966 0.00967 -0.07017 3.13052 D36 -1.15540 0.00126 -0.05641 0.07312 0.01682 -1.13858 D37 -1.24513 0.00113 -0.01660 0.09432 0.07762 -1.16751 D38 1.16122 -0.00383 -0.09762 0.02524 -0.07186 1.08936 D39 3.08831 -0.00071 -0.07437 0.08869 0.01514 3.10345 D40 -0.11609 -0.00373 -0.24448 -0.11609 -0.35974 -0.47583 D41 2.99862 -0.00296 -0.20437 -0.12996 -0.33373 2.66489 D42 -2.54453 -0.00005 -0.17117 -0.05400 -0.22608 -2.77061 D43 0.57018 0.00072 -0.13106 -0.06787 -0.20008 0.37010 D44 1.88526 -0.00070 -0.19963 -0.08789 -0.28709 1.59817 D45 -1.28322 0.00007 -0.15952 -0.10176 -0.26108 -1.54430 D46 3.11562 -0.00028 -0.01252 -0.03592 -0.04794 3.06768 D47 -1.05841 0.00042 -0.01819 -0.02018 -0.03806 -1.09648 D48 0.90839 0.00061 -0.01024 -0.01027 -0.02027 0.88812 D49 0.00173 -0.00110 -0.05345 -0.02109 -0.07474 -0.07301 D50 2.11088 -0.00041 -0.05912 -0.00535 -0.06486 2.04602 D51 -2.20551 -0.00022 -0.05117 0.00456 -0.04707 -2.25258 D52 2.86845 -0.00268 -0.02866 -0.17305 -0.20269 2.66576 D53 -1.39845 -0.00209 0.03366 -0.22820 -0.19436 -1.59281 D54 0.53572 0.00130 0.08215 -0.22801 -0.14430 0.39142 D55 -0.29889 -0.00219 0.01011 -0.18644 -0.17780 -0.47669 D56 1.71740 -0.00159 0.07244 -0.24159 -0.16947 1.54792 D57 -2.63161 0.00180 0.12093 -0.24140 -0.11942 -2.75103 Item Value Threshold Converged? Maximum Force 0.019039 0.000450 NO RMS Force 0.003206 0.000300 NO Maximum Displacement 1.042762 0.001800 NO RMS Displacement 0.239742 0.001200 NO Predicted change in Energy=-1.776000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054463 -0.059455 0.000255 2 6 0 -0.060386 -0.255906 1.532110 3 6 0 1.308615 -0.030601 2.204483 4 6 0 1.402350 0.048424 3.657949 5 6 0 0.285219 0.500724 4.492893 6 1 0 0.483814 0.435615 5.563014 7 1 0 0.066457 1.546558 4.224866 8 1 0 -0.627023 -0.050409 4.233545 9 6 0 2.667144 -0.345564 4.266419 10 1 0 2.875662 0.139537 5.222529 11 1 0 2.513265 -1.428551 4.468189 12 1 0 3.510514 -0.284297 3.571424 13 1 0 2.076198 -0.724054 1.852730 14 1 0 1.681122 0.978783 1.906074 15 1 0 -0.761018 0.472674 1.954148 16 1 0 -0.432465 -1.254522 1.775869 17 6 0 -1.470094 -0.285136 -0.551016 18 1 0 -1.486494 -0.112768 -1.635088 19 1 0 -1.811419 -1.311612 -0.377480 20 1 0 -2.182047 0.403810 -0.083528 21 6 0 0.935559 -0.976079 -0.732227 22 1 0 0.851545 -0.824376 -1.815568 23 1 0 1.971900 -0.767883 -0.450675 24 1 0 0.722726 -2.033719 -0.532662 25 8 0 0.325358 1.315602 -0.162170 26 1 0 0.562369 1.471876 -1.096669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544412 0.000000 3 C 2.591801 1.541756 0.000000 4 C 3.938612 2.598346 1.458627 0.000000 5 C 4.540152 3.075413 2.562511 1.466181 0.000000 6 H 5.610626 4.125838 3.489611 2.150093 1.090339 7 H 4.521199 3.242823 2.848216 2.085764 1.101573 8 H 4.271845 2.767862 2.804315 2.111737 1.096903 9 C 5.068447 3.863147 2.489253 1.457795 2.537925 10 H 5.991442 4.732435 3.404877 2.151014 2.715367 11 H 5.331987 4.076682 2.920584 2.017939 2.947355 12 H 5.051026 4.112291 2.604083 2.136012 3.444981 13 H 2.900529 2.210645 1.092607 2.075959 3.417330 14 H 2.778910 2.167293 1.116542 2.003084 2.978039 15 H 2.144780 1.095367 2.144605 2.786231 2.746020 16 H 2.173448 1.093204 2.170956 2.933674 3.313334 17 C 1.535853 2.515461 3.921579 5.106621 5.398121 18 H 2.174374 3.476409 4.749915 6.032217 6.408392 19 H 2.190314 2.797707 4.247603 5.335044 5.603658 20 H 2.179048 2.747173 4.196240 5.193539 5.200041 21 C 1.535211 2.576389 3.107631 4.532234 5.468617 22 H 2.168679 3.515925 4.123082 5.569969 6.470958 23 H 2.193480 2.885091 2.834325 4.227474 5.375232 24 H 2.187634 2.834990 3.442050 4.728470 5.645442 25 O 1.435767 2.342866 2.894841 4.166408 4.726018 26 H 1.982094 3.206795 3.702962 5.033703 5.680066 6 7 8 9 10 6 H 0.000000 7 H 1.788581 0.000000 8 H 1.799351 1.741061 0.000000 9 C 2.656752 3.216431 3.307527 0.000000 10 H 2.434036 3.296464 3.644582 1.092222 0.000000 11 H 2.965203 3.859709 3.437404 1.112318 1.777430 12 H 3.693998 3.954813 4.196704 1.094552 1.819016 13 H 4.200800 3.849905 3.664626 2.513636 3.569380 14 H 3.886101 2.882066 3.435679 2.880514 3.623552 15 H 3.817708 2.644636 2.342482 4.215259 4.900891 16 H 4.247188 3.754006 2.743705 4.078801 4.976603 17 C 6.458994 5.340893 4.863938 6.350438 7.238768 18 H 7.483015 6.285227 5.931563 7.220435 8.131357 19 H 6.603815 5.733859 4.924935 6.523540 7.445446 20 H 6.244299 4.992385 4.611024 6.557306 7.335156 21 C 6.467381 5.629548 5.287478 5.327513 6.361424 22 H 7.494417 6.536401 6.275107 6.365236 7.386541 23 H 6.310885 5.554101 5.404729 4.786720 5.815964 24 H 6.581182 5.990254 5.335923 5.446265 6.517699 25 O 5.794585 4.400734 4.700567 5.277862 6.073069 26 H 6.740280 5.345113 5.669496 6.041182 6.859935 11 12 13 14 15 11 H 0.000000 12 H 1.762955 0.000000 13 H 2.743714 2.281350 0.000000 14 H 3.612776 2.777668 1.748881 0.000000 15 H 4.544886 4.629749 3.080947 2.494495 0.000000 16 H 3.994521 4.439869 2.565286 3.077638 1.767184 17 C 6.508991 6.465367 4.306603 4.191055 2.711625 18 H 7.414806 7.218537 5.023078 4.874946 3.708325 19 H 6.495928 6.706131 4.520246 4.760081 3.118254 20 H 6.791291 6.799810 4.811842 4.383285 2.485194 21 C 5.453276 5.062644 2.836649 3.367193 3.491972 22 H 6.527783 6.031707 3.868624 4.217844 4.300402 23 H 4.992473 4.333413 2.306182 2.947823 3.845906 24 H 5.346098 5.260775 3.039277 3.992634 3.829847 25 O 5.810124 5.161843 3.359384 2.495832 2.523795 26 H 6.571614 5.793686 3.976524 3.242100 3.472354 16 17 18 19 20 16 H 0.000000 17 C 2.725945 0.000000 18 H 3.748227 1.097813 0.000000 19 H 2.557672 1.095568 1.767592 0.000000 20 H 3.044415 1.095476 1.777072 1.779451 0.000000 21 C 2.870464 2.509464 2.725216 2.790038 3.470500 22 H 3.838245 2.698126 2.450589 3.065432 3.702848 23 H 3.312897 3.477131 3.713825 3.822892 4.331621 24 H 2.696466 2.804700 3.128266 2.639585 3.818504 25 O 3.306936 2.436639 2.737249 3.393291 2.669200 26 H 4.083432 2.741484 2.645530 3.728257 3.114328 21 22 23 24 25 21 C 0.000000 22 H 1.097133 0.000000 23 H 1.093901 1.766726 0.000000 24 H 1.097145 1.767754 1.780308 0.000000 25 O 2.439080 2.755014 2.671188 3.393098 0.000000 26 H 2.502913 2.423471 2.724079 3.554296 0.976669 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722150 0.005666 0.001502 2 6 0 -0.305447 0.472618 0.401648 3 6 0 0.829059 -0.437464 -0.109879 4 6 0 2.216442 0.001672 -0.010284 5 6 0 2.592476 1.418800 -0.004492 6 1 0 3.658580 1.588445 0.148741 7 1 0 2.288841 1.851649 -0.970883 8 1 0 2.001895 1.962877 0.742763 9 6 0 3.237788 -1.034030 0.086368 10 1 0 4.215265 -0.738047 -0.300779 11 1 0 3.341737 -1.171574 1.185244 12 1 0 2.903824 -1.998555 -0.308859 13 1 0 0.767446 -1.456370 0.279768 14 1 0 0.713943 -0.549707 -1.214784 15 1 0 -0.152988 1.467437 -0.030696 16 1 0 -0.240700 0.569200 1.488651 17 6 0 -2.761273 0.998304 0.543476 18 1 0 -3.770605 0.696619 0.234561 19 1 0 -2.751166 1.034843 1.638388 20 1 0 -2.571725 2.006141 0.158244 21 6 0 -2.061293 -1.410885 0.486517 22 1 0 -3.095350 -1.659032 0.216611 23 1 0 -1.412920 -2.165692 0.032096 24 1 0 -1.980466 -1.488998 1.577889 25 8 0 -1.699089 0.049170 -1.433420 26 1 0 -2.476513 -0.430678 -1.778733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9563723 0.7566762 0.6967868 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.4452493361 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.50D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002747 -0.000095 0.004146 Ang= -0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997480 -0.070890 -0.001839 -0.002190 Ang= -8.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1709 891. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 257. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-15 for 1732 960. Error on total polarization charges = 0.00743 SCF Done: E(RB3LYP) = -390.110584454 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001786873 -0.000928608 0.001078634 2 6 -0.000252775 0.003556529 0.004602766 3 6 -0.002157819 -0.001781081 -0.007708978 4 6 -0.002056049 0.000963566 0.000708158 5 6 -0.001635934 -0.001763920 0.001067339 6 1 0.000881852 0.000407171 -0.000640500 7 1 0.000097080 0.000878169 -0.000240996 8 1 -0.000634938 -0.000046068 0.000007642 9 6 0.004134819 -0.001388853 0.001309672 10 1 -0.001009815 -0.000674293 0.000132674 11 1 0.000852876 0.001622160 0.001373717 12 1 -0.000405026 -0.000217235 0.001263758 13 1 0.001569798 0.000106565 -0.002774610 14 1 -0.000306629 -0.001517927 -0.001146895 15 1 -0.002481396 -0.001201530 -0.002231819 16 1 0.000539800 -0.001379757 0.000447127 17 6 -0.001841835 0.001206462 -0.000743201 18 1 0.000393810 0.000661797 0.001214924 19 1 0.000373576 -0.000142814 0.000749142 20 1 0.000220669 -0.000261139 0.000147524 21 6 0.000623450 -0.001801020 0.000250032 22 1 -0.000116360 0.000287848 0.000379554 23 1 0.000278660 0.000059467 0.000877275 24 1 0.000332188 0.001130317 0.000198431 25 8 0.002867836 0.004481928 -0.004901936 26 1 -0.002054712 -0.002257734 0.004580564 ------------------------------------------------------------------- Cartesian Forces: Max 0.007708978 RMS 0.001884117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007269407 RMS 0.001710326 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 DE= -3.23D-04 DEPred=-1.78D-03 R= 1.82D-01 Trust test= 1.82D-01 RLast= 6.58D-01 DXMaxT set to 2.51D-01 ITU= 0 -1 1 0 -1 1 0 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00227 0.00238 0.00239 0.00243 Eigenvalues --- 0.00282 0.00355 0.00638 0.02192 0.02596 Eigenvalues --- 0.03587 0.03952 0.04425 0.04818 0.04858 Eigenvalues --- 0.05371 0.05396 0.05545 0.05564 0.06311 Eigenvalues --- 0.06533 0.06692 0.06959 0.07815 0.08812 Eigenvalues --- 0.10587 0.12584 0.13519 0.14752 0.15386 Eigenvalues --- 0.15782 0.15955 0.15975 0.15998 0.16000 Eigenvalues --- 0.16008 0.16038 0.16077 0.16197 0.16313 Eigenvalues --- 0.16788 0.17207 0.18498 0.21193 0.23900 Eigenvalues --- 0.25177 0.26361 0.27777 0.28481 0.28538 Eigenvalues --- 0.28756 0.29971 0.32012 0.33248 0.33955 Eigenvalues --- 0.34172 0.34589 0.34716 0.34783 0.34809 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34827 0.34859 0.34906 0.35043 0.35521 Eigenvalues --- 0.38674 0.45960 RFO step: Lambda=-1.04604482D-03 EMin= 1.53014607D-04 Quartic linear search produced a step of -0.42316. Iteration 1 RMS(Cart)= 0.15070575 RMS(Int)= 0.00708638 Iteration 2 RMS(Cart)= 0.01073474 RMS(Int)= 0.00011269 Iteration 3 RMS(Cart)= 0.00004925 RMS(Int)= 0.00010771 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91852 -0.00349 0.00750 -0.01651 -0.00900 2.90951 R2 2.90234 0.00008 -0.00000 -0.00031 -0.00031 2.90203 R3 2.90113 0.00012 0.00128 -0.00067 0.00061 2.90174 R4 2.71321 0.00237 0.00632 -0.00200 0.00432 2.71753 R5 2.91350 -0.00399 -0.00906 -0.00016 -0.00923 2.90427 R6 2.06994 -0.00007 -0.00129 0.00170 0.00041 2.07036 R7 2.06586 0.00117 0.00292 -0.00128 0.00164 2.06750 R8 2.75641 0.00497 0.00161 0.01172 0.01332 2.76973 R9 2.06473 0.00193 0.00308 0.00310 0.00618 2.07091 R10 2.10996 -0.00117 0.00110 -0.00785 -0.00675 2.10321 R11 2.77068 0.00094 0.00182 -0.00190 -0.00009 2.77059 R12 2.75483 0.00497 0.01237 -0.00024 0.01213 2.76696 R13 2.06044 -0.00050 -0.00148 0.00040 -0.00108 2.05936 R14 2.08167 0.00089 0.00328 -0.00283 0.00045 2.08212 R15 2.07285 0.00054 0.00053 0.00184 0.00237 2.07521 R16 2.06400 -0.00037 -0.00234 0.00123 -0.00112 2.06289 R17 2.10198 -0.00145 -0.00813 0.00351 -0.00462 2.09735 R18 2.06840 -0.00113 0.00175 -0.00243 -0.00068 2.06773 R19 2.07457 -0.00110 -0.00161 -0.00042 -0.00203 2.07254 R20 2.07032 0.00014 0.00033 -0.00023 0.00010 2.07043 R21 2.07015 -0.00025 -0.00070 0.00027 -0.00043 2.06972 R22 2.07328 -0.00033 -0.00036 -0.00022 -0.00058 2.07270 R23 2.06717 0.00050 0.00029 0.00072 0.00102 2.06819 R24 2.07330 -0.00111 -0.00211 0.00015 -0.00197 2.07134 R25 1.84564 -0.00524 -0.00781 -0.00064 -0.00845 1.83718 A1 1.91112 -0.00097 0.00223 -0.00524 -0.00305 1.90806 A2 1.98206 -0.00189 -0.00964 0.00112 -0.00850 1.97356 A3 1.80806 0.00166 0.01209 -0.00813 0.00391 1.81198 A4 1.91284 0.00259 0.00701 0.00391 0.01092 1.92375 A5 1.92192 -0.00096 -0.01070 0.00920 -0.00148 1.92044 A6 1.92543 -0.00059 -0.00122 -0.00107 -0.00238 1.92305 A7 1.99387 -0.00727 -0.01585 -0.00606 -0.02178 1.97209 A8 1.87550 0.00001 0.00410 -0.00799 -0.00397 1.87152 A9 1.91629 0.00286 -0.00468 0.00426 -0.00016 1.91614 A10 1.87835 0.00463 0.02316 -0.00175 0.02125 1.89960 A11 1.91609 0.00130 -0.00297 0.00734 0.00460 1.92068 A12 1.87967 -0.00128 -0.00292 0.00430 0.00128 1.88095 A13 2.09387 -0.00438 0.00298 -0.01266 -0.00954 2.08433 A14 1.97214 0.00114 0.00443 0.00078 0.00547 1.97761 A15 1.88788 -0.00048 -0.01267 0.00718 -0.00544 1.88244 A16 1.88603 0.00312 0.00926 0.00068 0.01012 1.89615 A17 1.76797 0.00195 0.00803 0.00636 0.01431 1.78228 A18 1.82693 -0.00110 -0.01642 0.00004 -0.01633 1.81060 A19 2.13554 -0.00289 -0.00521 -0.00358 -0.00877 2.12678 A20 2.04544 0.00621 0.01175 0.00467 0.01645 2.06189 A21 2.10220 -0.00332 -0.00661 -0.00110 -0.00769 2.09451 A22 1.98418 -0.00121 -0.00228 -0.00113 -0.00338 1.98080 A23 1.88140 -0.00036 -0.00335 0.00427 0.00094 1.88234 A24 1.92199 0.00095 0.00500 -0.00646 -0.00145 1.92054 A25 1.90886 0.00018 -0.00257 0.00559 0.00305 1.91192 A26 1.93213 0.00050 0.00622 -0.00386 0.00239 1.93452 A27 1.82796 0.00001 -0.00362 0.00226 -0.00137 1.82659 A28 1.99432 -0.00156 -0.00841 0.00174 -0.00621 1.98811 A29 1.79141 0.00171 0.03053 -0.01343 0.01710 1.80850 A30 1.96964 0.00146 -0.01327 0.01159 -0.00139 1.96825 A31 1.87554 -0.00134 0.01036 -0.01507 -0.00450 1.87104 A32 1.96478 0.00012 -0.00841 0.00620 -0.00164 1.96314 A33 1.85071 -0.00034 -0.00668 0.00542 -0.00148 1.84923 A34 1.92318 -0.00052 -0.00007 0.00006 -0.00001 1.92317 A35 1.94764 -0.00079 -0.00409 0.00039 -0.00368 1.94395 A36 1.93205 -0.00006 -0.00269 0.00154 -0.00114 1.93091 A37 1.87430 0.00098 0.00725 -0.00280 0.00444 1.87875 A38 1.88909 0.00021 0.00011 0.00072 0.00083 1.88992 A39 1.89565 0.00024 -0.00017 -0.00003 -0.00018 1.89547 A40 1.91685 -0.00018 0.00501 -0.00536 -0.00036 1.91648 A41 1.95466 -0.00068 -0.00249 -0.00043 -0.00289 1.95176 A42 1.94302 -0.00010 -0.00471 0.00412 -0.00056 1.94245 A43 1.87589 0.00055 0.00194 0.00025 0.00219 1.87808 A44 1.87344 0.00039 0.00269 0.00046 0.00314 1.87658 A45 1.89699 0.00009 -0.00213 0.00091 -0.00117 1.89581 A46 1.90253 -0.00298 -0.01131 -0.00207 -0.01338 1.88915 D1 -3.12445 0.00010 -0.00324 0.08060 0.07732 -3.04714 D2 -1.04198 0.00146 0.01872 0.06914 0.08792 -0.95406 D3 0.99768 0.00148 0.01503 0.07203 0.08714 1.08481 D4 1.01438 -0.00122 -0.00718 0.07865 0.07141 1.08579 D5 3.09686 0.00015 0.01478 0.06719 0.08201 -3.10432 D6 -1.14667 0.00016 0.01109 0.07008 0.08122 -1.06545 D7 -1.07450 -0.00057 -0.00818 0.08456 0.07626 -0.99824 D8 1.00797 0.00079 0.01378 0.07310 0.08687 1.09484 D9 3.04763 0.00081 0.01009 0.07599 0.08608 3.13371 D10 3.10610 0.00046 -0.00358 -0.00709 -0.01064 3.09545 D11 -1.09650 0.00084 0.00282 -0.01030 -0.00745 -1.10395 D12 1.01702 0.00057 -0.00195 -0.00901 -0.01094 1.00607 D13 -0.99217 -0.00081 -0.00942 -0.00658 -0.01603 -1.00820 D14 1.08842 -0.00042 -0.00303 -0.00980 -0.01284 1.07558 D15 -3.08125 -0.00070 -0.00780 -0.00850 -0.01633 -3.09758 D16 1.12895 -0.00047 -0.01336 0.00053 -0.01284 1.11611 D17 -3.07364 -0.00009 -0.00696 -0.00268 -0.00965 -3.08329 D18 -0.96013 -0.00036 -0.01174 -0.00139 -0.01314 -0.97327 D19 3.08931 -0.00026 0.01305 0.02092 0.03398 3.12329 D20 -1.11100 -0.00012 0.01723 0.01739 0.03464 -1.07636 D21 1.01684 -0.00056 0.00946 0.02123 0.03067 1.04751 D22 0.94590 0.00038 0.01181 0.02401 0.03583 0.98173 D23 3.02879 0.00052 0.01598 0.02048 0.03648 3.06527 D24 -1.12656 0.00008 0.00821 0.02431 0.03252 -1.09404 D25 -1.17311 0.00026 0.02139 0.01070 0.03208 -1.14104 D26 0.90977 0.00040 0.02557 0.00716 0.03273 0.94250 D27 3.03761 -0.00004 0.01780 0.01100 0.02876 3.06637 D28 2.90680 -0.00002 0.01564 0.06585 0.08143 2.98823 D29 -1.33400 -0.00069 0.01957 0.05964 0.07930 -1.25470 D30 0.77961 0.00155 0.02061 0.06984 0.09043 0.87004 D31 2.95451 -0.00103 -0.02188 0.00975 -0.01204 2.94247 D32 -1.07180 0.00056 0.00099 -0.00128 -0.00023 -1.07204 D33 0.94229 -0.00044 -0.02424 0.00372 -0.02052 0.92176 D34 0.87365 0.00022 -0.03288 0.02475 -0.00807 0.86558 D35 3.13052 0.00181 -0.01002 0.01373 0.00373 3.13426 D36 -1.13858 0.00081 -0.03524 0.01872 -0.01655 -1.15513 D37 -1.16751 -0.00157 -0.04112 0.01666 -0.02449 -1.19200 D38 1.08936 0.00002 -0.01826 0.00564 -0.01268 1.07668 D39 3.10345 -0.00098 -0.04348 0.01063 -0.03297 3.07048 D40 -0.47583 0.00120 0.03034 0.14185 0.17220 -0.30363 D41 2.66489 0.00144 0.03933 0.12967 0.16892 2.83381 D42 -2.77061 0.00033 0.01033 0.15193 0.16238 -2.60823 D43 0.37010 0.00057 0.01933 0.13975 0.15911 0.52921 D44 1.59817 -0.00030 0.02196 0.14900 0.17096 1.76913 D45 -1.54430 -0.00006 0.03095 0.13682 0.16768 -1.37662 D46 3.06768 0.00069 0.01404 0.01581 0.02994 3.09762 D47 -1.09648 -0.00011 0.00704 0.02520 0.03230 -1.06418 D48 0.88812 0.00019 0.00347 0.02688 0.03045 0.91857 D49 -0.07301 0.00044 0.00498 0.02837 0.03326 -0.03975 D50 2.04602 -0.00036 -0.00203 0.03776 0.03562 2.08164 D51 -2.25258 -0.00006 -0.00560 0.03944 0.03377 -2.21880 D52 2.66576 0.00025 0.07148 -0.00894 0.06247 2.72822 D53 -1.59281 -0.00103 0.09903 -0.03431 0.06457 -1.52824 D54 0.39142 0.00015 0.10202 -0.03050 0.07186 0.46328 D55 -0.47669 0.00048 0.08028 -0.02087 0.05925 -0.41744 D56 1.54792 -0.00080 0.10783 -0.04624 0.06136 1.60928 D57 -2.75103 0.00038 0.11082 -0.04243 0.06864 -2.68239 Item Value Threshold Converged? Maximum Force 0.007269 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.661630 0.001800 NO RMS Displacement 0.152528 0.001200 NO Predicted change in Energy=-1.163889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031724 -0.063809 0.005187 2 6 0 -0.062736 -0.254266 1.532695 3 6 0 1.313322 -0.062325 2.189659 4 6 0 1.406687 0.039166 3.648836 5 6 0 0.236612 0.338166 4.480146 6 1 0 0.451482 0.338665 5.548519 7 1 0 -0.146629 1.326849 4.180773 8 1 0 -0.579262 -0.358610 4.246054 9 6 0 2.713897 -0.172712 4.273524 10 1 0 2.817499 0.297451 5.253255 11 1 0 2.753649 -1.270707 4.430502 12 1 0 3.546506 0.065822 3.604851 13 1 0 2.064742 -0.779095 1.839580 14 1 0 1.714076 0.922552 1.860850 15 1 0 -0.755627 0.490987 1.938656 16 1 0 -0.458806 -1.245070 1.774419 17 6 0 -1.463296 -0.139234 -0.545493 18 1 0 -1.462761 0.041569 -1.627226 19 1 0 -1.905666 -1.126815 -0.374081 20 1 0 -2.099515 0.615672 -0.071242 21 6 0 0.866610 -1.083080 -0.710317 22 1 0 0.834751 -0.910975 -1.793088 23 1 0 1.910493 -0.999284 -0.392382 24 1 0 0.526863 -2.109340 -0.529190 25 8 0 0.492113 1.264618 -0.164750 26 1 0 0.671131 1.402475 -1.110325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539647 0.000000 3 C 2.565359 1.536873 0.000000 4 C 3.918648 2.592944 1.465678 0.000000 5 C 4.500982 3.021267 2.562426 1.466136 0.000000 6 H 5.578889 4.091801 3.490774 2.147304 1.089767 7 H 4.402573 3.085334 2.832983 2.086594 1.101812 8 H 4.286217 2.764056 2.810413 2.111608 1.098156 9 C 5.076316 3.902369 2.513222 1.464214 2.537840 10 H 5.982541 4.737374 3.431851 2.152037 2.694501 11 H 5.366406 4.166829 2.925082 2.034964 2.987711 12 H 5.077215 4.174077 2.646942 2.140437 3.434489 13 H 2.876074 2.212643 1.095878 2.091888 3.400430 14 H 2.732070 2.156304 1.112970 2.017859 3.063514 15 H 2.137788 1.095585 2.156318 2.793646 2.732592 16 H 2.169783 1.094072 2.170656 2.939858 3.211105 17 C 1.535687 2.508717 3.898279 5.085373 5.326785 18 H 2.173418 3.468816 4.720809 6.005877 6.346324 19 H 2.187576 2.791689 4.250622 5.339949 5.504456 20 H 2.177911 2.734570 4.149555 5.144394 5.123439 21 C 1.535534 2.565486 3.106663 4.533579 5.418278 22 H 2.168470 3.506790 4.100184 5.553774 6.424296 23 H 2.192118 2.855626 2.810951 4.202813 5.322798 24 H 2.186728 2.835541 3.492983 4.779756 5.582829 25 O 1.438054 2.344394 2.824607 4.108724 4.743274 26 H 1.971892 3.204513 3.667144 5.004924 5.707444 6 7 8 9 10 6 H 0.000000 7 H 1.790244 0.000000 8 H 1.801400 1.741322 0.000000 9 C 2.646817 3.231082 3.298516 0.000000 10 H 2.384726 3.316012 3.603173 1.091632 0.000000 11 H 3.023246 3.901445 3.460382 1.109872 1.772038 12 H 3.664897 3.944759 4.196815 1.094194 1.817234 13 H 4.196216 3.847902 3.599818 2.590981 3.657700 14 H 3.941317 3.001287 3.548236 2.832003 3.621700 15 H 3.809386 2.469136 2.465158 4.234347 4.877628 16 H 4.192931 3.535924 2.628555 4.178697 5.021538 17 C 6.405603 5.120606 4.877352 6.377537 7.220898 18 H 7.432625 6.092372 5.952826 7.232512 8.107226 19 H 6.540717 5.464556 4.867765 6.622001 7.483564 20 H 6.177866 4.732776 4.679684 6.532034 7.254554 21 C 6.431697 5.545915 5.213542 5.392579 6.424642 22 H 7.457056 6.454299 6.227020 6.393746 7.419065 23 H 6.262039 5.527784 5.303247 4.806179 5.863224 24 H 6.552630 5.868964 5.204952 5.621361 6.669057 25 O 5.787960 4.392657 4.820571 5.167254 5.974747 26 H 6.746862 5.354453 5.775439 5.969919 6.806109 11 12 13 14 15 11 H 0.000000 12 H 1.759725 0.000000 13 H 2.725647 2.454729 0.000000 14 H 3.534715 2.670829 1.737534 0.000000 15 H 4.650579 4.633068 3.094739 2.508333 0.000000 16 H 4.168369 4.594719 2.567036 3.070418 1.768890 17 C 6.619923 6.508880 4.306396 4.124750 2.658754 18 H 7.496416 7.243478 5.013533 4.799489 3.662995 19 H 6.694322 6.854230 4.559095 4.722007 3.047725 20 H 6.883119 6.759700 4.789327 4.286097 2.421006 21 C 5.479429 5.207926 2.833708 3.369222 3.482298 22 H 6.522625 6.119272 3.837518 4.181661 4.291936 23 H 4.903549 4.448467 2.248095 2.968010 3.842244 24 H 5.500948 5.562362 3.121809 4.039076 3.807460 25 O 5.714784 4.997631 3.266077 2.390242 2.565088 26 H 6.494886 5.682192 3.924709 3.185269 3.487511 16 17 18 19 20 16 H 0.000000 17 C 2.759323 0.000000 18 H 3.772871 1.096739 0.000000 19 H 2.592960 1.095623 1.769650 0.000000 20 H 3.092046 1.095250 1.776552 1.779199 0.000000 21 C 2.820794 2.519220 2.744362 2.792934 3.477365 22 H 3.809464 2.726370 2.492672 3.093550 3.728984 23 H 3.220095 3.485050 3.739927 3.818333 4.334902 24 H 2.650495 2.800413 3.129009 2.628044 3.812252 25 O 3.311065 2.437086 2.730607 3.392951 2.673277 26 H 4.075291 2.692894 2.583166 3.685003 3.061900 21 22 23 24 25 21 C 0.000000 22 H 1.096826 0.000000 23 H 1.094439 1.768331 0.000000 24 H 1.096104 1.768703 1.779149 0.000000 25 O 2.439175 2.738994 2.681206 3.393761 0.000000 26 H 2.525115 2.417641 2.796409 3.562496 0.972195 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714185 -0.000672 -0.004126 2 6 0 -0.311355 0.522561 0.354771 3 6 0 0.811419 -0.448940 -0.042145 4 6 0 2.204457 0.004820 -0.000186 5 6 0 2.553753 1.428172 0.040001 6 1 0 3.625710 1.610517 0.112465 7 1 0 2.160957 1.898309 -0.875790 8 1 0 2.016778 1.924417 0.859357 9 6 0 3.260989 -1.008898 0.006236 10 1 0 4.222219 -0.648495 -0.364986 11 1 0 3.391935 -1.243088 1.083187 12 1 0 2.952924 -1.944742 -0.469740 13 1 0 0.743746 -1.419327 0.462551 14 1 0 0.680104 -0.700926 -1.118231 15 1 0 -0.169417 1.466179 -0.183510 16 1 0 -0.259394 0.738197 1.426123 17 6 0 -2.755519 1.085581 0.302491 18 1 0 -3.755620 0.745077 0.008056 19 1 0 -2.785871 1.319127 1.372502 20 1 0 -2.528980 2.004144 -0.249320 21 6 0 -2.075421 -1.303086 0.724632 22 1 0 -3.088658 -1.616594 0.445186 23 1 0 -1.393014 -2.118027 0.463885 24 1 0 -2.059966 -1.168094 1.812282 25 8 0 -1.643259 -0.228856 -1.422189 26 1 0 -2.452216 -0.693055 -1.696544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9634067 0.7624342 0.7013556 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2490135834 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.40D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998697 0.050982 0.001865 -0.001479 Ang= 5.85 deg. 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. 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. Inv3: Mode=1 IEnd= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1726 974. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 257. Iteration 1 A^-1*A deviation from orthogonality is 5.20D-15 for 1328 1299. Error on total polarization charges = 0.00734 SCF Done: E(RB3LYP) = -390.111505306 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120890 -0.000941680 -0.000004751 2 6 0.001300090 0.001152314 0.003699477 3 6 -0.003680883 0.000506936 -0.000499211 4 6 -0.000441493 -0.000570681 -0.001105501 5 6 -0.000110074 -0.001212052 0.000924649 6 1 0.000240496 0.000277259 -0.000356965 7 1 -0.000280334 0.000671569 -0.000210983 8 1 -0.000282356 -0.000022341 -0.000357371 9 6 0.001829136 -0.000978878 -0.000664094 10 1 -0.000604966 0.000264918 -0.000346253 11 1 0.000007096 0.000788080 0.001053779 12 1 -0.000119458 -0.000613491 0.000369234 13 1 0.001411860 0.000448665 -0.000602152 14 1 0.000611604 -0.000253520 -0.000766005 15 1 -0.000713245 -0.000959177 -0.000411009 16 1 -0.000155827 -0.000789654 0.000107709 17 6 -0.000358958 0.000600581 -0.000977518 18 1 0.000051484 0.000274509 0.000368496 19 1 0.000191461 -0.000069974 0.000375145 20 1 0.000252788 -0.000083325 0.000031316 21 6 0.000072772 -0.000671938 -0.000104111 22 1 0.000117098 0.000016213 0.000076018 23 1 -0.000029649 0.000012445 0.000075855 24 1 0.000165349 0.000540377 0.000251772 25 8 0.000883121 0.002061016 -0.001693850 26 1 -0.000478001 -0.000448169 0.000766323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003699477 RMS 0.000890736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454384 RMS 0.000594338 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 13 15 16 DE= -9.21D-04 DEPred=-1.16D-03 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 4.2249D-01 1.6381D+00 Trust test= 7.91D-01 RLast= 5.46D-01 DXMaxT set to 4.22D-01 ITU= 1 0 -1 1 0 -1 1 0 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00216 0.00238 0.00241 0.00244 Eigenvalues --- 0.00294 0.00374 0.00561 0.02178 0.02456 Eigenvalues --- 0.03709 0.04231 0.04503 0.04838 0.04989 Eigenvalues --- 0.05402 0.05432 0.05550 0.05577 0.06399 Eigenvalues --- 0.06563 0.06738 0.06925 0.07680 0.08434 Eigenvalues --- 0.10535 0.12296 0.13517 0.15030 0.15322 Eigenvalues --- 0.15847 0.15963 0.15979 0.15986 0.16000 Eigenvalues --- 0.16007 0.16060 0.16072 0.16198 0.16296 Eigenvalues --- 0.16680 0.17019 0.18535 0.21584 0.23181 Eigenvalues --- 0.24645 0.26106 0.27836 0.28459 0.28500 Eigenvalues --- 0.28788 0.30254 0.31223 0.32056 0.33876 Eigenvalues --- 0.34137 0.34432 0.34667 0.34782 0.34804 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34819 0.34836 0.34870 0.35020 0.35058 Eigenvalues --- 0.36000 0.46216 RFO step: Lambda=-1.51771857D-03 EMin= 2.26246949D-04 Quartic linear search produced a step of 0.02148. Iteration 1 RMS(Cart)= 0.06541573 RMS(Int)= 0.02706330 Iteration 2 RMS(Cart)= 0.03651911 RMS(Int)= 0.00215272 Iteration 3 RMS(Cart)= 0.00217243 RMS(Int)= 0.00018651 Iteration 4 RMS(Cart)= 0.00000489 RMS(Int)= 0.00018647 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90951 0.00100 -0.00019 -0.00407 -0.00427 2.90525 R2 2.90203 -0.00010 -0.00001 0.00109 0.00109 2.90311 R3 2.90174 0.00014 0.00001 0.00037 0.00038 2.90212 R4 2.71753 0.00174 0.00009 0.00546 0.00555 2.72308 R5 2.90427 -0.00245 -0.00020 -0.00903 -0.00923 2.89504 R6 2.07036 -0.00035 0.00001 -0.00093 -0.00093 2.06943 R7 2.06750 0.00079 0.00004 0.00238 0.00242 2.06991 R8 2.76973 -0.00077 0.00029 0.00278 0.00306 2.77279 R9 2.07091 0.00087 0.00013 0.00125 0.00138 2.07229 R10 2.10321 0.00022 -0.00015 0.00371 0.00356 2.10677 R11 2.77059 0.00029 -0.00000 0.00624 0.00624 2.77683 R12 2.76696 0.00124 0.00026 0.00557 0.00583 2.77280 R13 2.05936 -0.00031 -0.00002 -0.00037 -0.00039 2.05897 R14 2.08212 0.00077 0.00001 0.00217 0.00218 2.08431 R15 2.07521 0.00029 0.00005 -0.00139 -0.00134 2.07388 R16 2.06289 -0.00025 -0.00002 0.00157 0.00154 2.06443 R17 2.09735 -0.00063 -0.00010 0.00253 0.00243 2.09979 R18 2.06773 -0.00045 -0.00001 -0.00731 -0.00733 2.06040 R19 2.07254 -0.00032 -0.00004 -0.00241 -0.00246 2.07008 R20 2.07043 0.00004 0.00000 0.00025 0.00025 2.07068 R21 2.06972 -0.00019 -0.00001 -0.00081 -0.00082 2.06890 R22 2.07270 -0.00008 -0.00001 -0.00043 -0.00044 2.07226 R23 2.06819 -0.00001 0.00002 0.00065 0.00067 2.06886 R24 2.07134 -0.00050 -0.00004 -0.00286 -0.00291 2.06843 R25 1.83718 -0.00089 -0.00018 -0.01144 -0.01163 1.82556 A1 1.90806 0.00007 -0.00007 -0.00044 -0.00047 1.90759 A2 1.97356 -0.00097 -0.00018 -0.01027 -0.01046 1.96310 A3 1.81198 0.00092 0.00008 0.00854 0.00861 1.82059 A4 1.92375 0.00077 0.00023 0.01147 0.01171 1.93546 A5 1.92044 -0.00073 -0.00003 -0.00819 -0.00822 1.91222 A6 1.92305 -0.00009 -0.00005 -0.00175 -0.00177 1.92128 A7 1.97209 -0.00241 -0.00047 -0.02576 -0.02627 1.94582 A8 1.87152 0.00042 -0.00009 0.00014 0.00029 1.87182 A9 1.91614 0.00071 -0.00000 0.00598 0.00568 1.92181 A10 1.89960 0.00135 0.00046 0.02984 0.03035 1.92995 A11 1.92068 0.00058 0.00010 -0.00871 -0.00877 1.91192 A12 1.88095 -0.00059 0.00003 0.00018 0.00019 1.88115 A13 2.08433 -0.00089 -0.00020 -0.00935 -0.01036 2.07397 A14 1.97761 0.00068 0.00012 0.01975 0.01936 1.99698 A15 1.88244 0.00015 -0.00012 -0.02728 -0.02791 1.85453 A16 1.89615 0.00023 0.00022 0.03956 0.03936 1.93551 A17 1.78228 0.00056 0.00031 -0.02431 -0.02460 1.75768 A18 1.81060 -0.00078 -0.00035 -0.00660 -0.00642 1.80418 A19 2.12678 -0.00095 -0.00019 -0.00313 -0.00334 2.12344 A20 2.06189 0.00141 0.00035 0.01810 0.01843 2.08032 A21 2.09451 -0.00046 -0.00017 -0.01502 -0.01520 2.07930 A22 1.98080 -0.00026 -0.00007 -0.01148 -0.01163 1.96917 A23 1.88234 -0.00006 0.00002 -0.00868 -0.00875 1.87359 A24 1.92054 0.00003 -0.00003 0.01419 0.01417 1.93471 A25 1.91192 -0.00001 0.00007 -0.00853 -0.00865 1.90327 A26 1.93452 0.00039 0.00005 0.00632 0.00639 1.94091 A27 1.82659 -0.00009 -0.00003 0.00922 0.00919 1.83578 A28 1.98811 -0.00138 -0.00013 -0.01332 -0.01393 1.97418 A29 1.80850 0.00081 0.00037 -0.02751 -0.02746 1.78105 A30 1.96825 0.00084 -0.00003 0.03228 0.03211 2.00036 A31 1.87104 -0.00034 -0.00010 -0.03174 -0.03264 1.83840 A32 1.96314 0.00027 -0.00004 0.01820 0.01788 1.98102 A33 1.84923 -0.00013 -0.00003 0.01590 0.01600 1.86522 A34 1.92317 0.00003 -0.00000 -0.00054 -0.00054 1.92264 A35 1.94395 -0.00040 -0.00008 -0.00573 -0.00582 1.93813 A36 1.93091 -0.00025 -0.00002 -0.00183 -0.00187 1.92904 A37 1.87875 0.00038 0.00010 0.00815 0.00825 1.88700 A38 1.88992 0.00005 0.00002 0.00013 0.00015 1.89007 A39 1.89547 0.00022 -0.00000 0.00024 0.00022 1.89569 A40 1.91648 0.00021 -0.00001 0.00301 0.00301 1.91949 A41 1.95176 -0.00009 -0.00006 -0.00408 -0.00416 1.94761 A42 1.94245 -0.00033 -0.00001 -0.00378 -0.00380 1.93865 A43 1.87808 -0.00002 0.00005 0.00401 0.00406 1.88214 A44 1.87658 0.00018 0.00007 0.00317 0.00325 1.87982 A45 1.89581 0.00006 -0.00003 -0.00183 -0.00188 1.89393 A46 1.88915 -0.00079 -0.00029 -0.01624 -0.01653 1.87262 D1 -3.04714 0.00005 0.00166 0.01737 0.01901 -3.02813 D2 -0.95406 0.00056 0.00189 0.03902 0.04093 -0.91313 D3 1.08481 0.00047 0.00187 0.04247 0.04435 1.12916 D4 1.08579 -0.00032 0.00153 0.01005 0.01155 1.09734 D5 -3.10432 0.00019 0.00176 0.03170 0.03347 -3.07085 D6 -1.06545 0.00010 0.00174 0.03515 0.03689 -1.02856 D7 -0.99824 -0.00028 0.00164 0.01217 0.01379 -0.98445 D8 1.09484 0.00023 0.00187 0.03382 0.03571 1.13055 D9 3.13371 0.00014 0.00185 0.03727 0.03913 -3.11034 D10 3.09545 0.00035 -0.00023 -0.00394 -0.00417 3.09128 D11 -1.10395 0.00058 -0.00016 0.00223 0.00205 -1.10189 D12 1.00607 0.00042 -0.00024 -0.00258 -0.00282 1.00325 D13 -1.00820 -0.00031 -0.00034 -0.00941 -0.00974 -1.01794 D14 1.07558 -0.00007 -0.00028 -0.00324 -0.00351 1.07207 D15 -3.09758 -0.00023 -0.00035 -0.00805 -0.00839 -3.10597 D16 1.11611 -0.00040 -0.00028 -0.00946 -0.00974 1.10637 D17 -3.08329 -0.00016 -0.00021 -0.00330 -0.00352 -3.08681 D18 -0.97327 -0.00032 -0.00028 -0.00811 -0.00839 -0.98166 D19 3.12329 -0.00017 0.00073 -0.01705 -0.01634 3.10695 D20 -1.07636 -0.00011 0.00074 -0.01264 -0.01193 -1.08828 D21 1.04751 -0.00032 0.00066 -0.02057 -0.01992 1.02760 D22 0.98173 -0.00014 0.00077 -0.01769 -0.01691 0.96482 D23 3.06527 -0.00008 0.00078 -0.01329 -0.01250 3.05277 D24 -1.09404 -0.00029 0.00070 -0.02121 -0.02049 -1.11453 D25 -1.14104 0.00033 0.00069 -0.01383 -0.01314 -1.15417 D26 0.94250 0.00039 0.00070 -0.00942 -0.00872 0.93378 D27 3.06637 0.00018 0.00062 -0.01735 -0.01672 3.04966 D28 2.98823 -0.00020 0.00175 0.00013 0.00188 2.99011 D29 -1.25470 0.00004 0.00170 0.00040 0.00209 -1.25261 D30 0.87004 0.00046 0.00194 0.00821 0.01016 0.88020 D31 2.94247 0.00011 -0.00026 0.01104 0.01073 2.95320 D32 -1.07204 0.00029 -0.00001 0.08418 0.08411 -0.98793 D33 0.92176 -0.00019 -0.00044 0.07010 0.06930 0.99107 D34 0.86558 0.00017 -0.00017 0.00685 0.00686 0.87244 D35 3.13426 0.00036 0.00008 0.07999 0.08024 -3.06869 D36 -1.15513 -0.00013 -0.00036 0.06591 0.06543 -1.08970 D37 -1.19200 -0.00025 -0.00053 -0.00603 -0.00637 -1.19837 D38 1.07668 -0.00007 -0.00027 0.06711 0.06701 1.14369 D39 3.07048 -0.00055 -0.00071 0.05303 0.05220 3.12268 D40 -0.30363 -0.00016 0.00370 0.02369 0.02747 -0.27616 D41 2.83381 -0.00001 0.00363 0.01078 0.01437 2.84819 D42 -2.60823 -0.00058 0.00349 -0.03897 -0.03572 -2.64395 D43 0.52921 -0.00042 0.00342 -0.05188 -0.04881 0.48040 D44 1.76913 -0.00004 0.00367 -0.03478 -0.03078 1.73834 D45 -1.37662 0.00012 0.00360 -0.04769 -0.04387 -1.42049 D46 3.09762 0.00027 0.00064 0.01489 0.01552 3.11314 D47 -1.06418 0.00005 0.00069 -0.00946 -0.00862 -1.07279 D48 0.91857 -0.00007 0.00065 0.00400 0.00473 0.92329 D49 -0.03975 0.00011 0.00071 0.02796 0.02852 -0.01122 D50 2.08164 -0.00011 0.00077 0.00361 0.00439 2.08603 D51 -2.21880 -0.00023 0.00073 0.01707 0.01773 -2.20107 D52 2.72822 -0.00047 0.00134 -0.27946 -0.27835 2.44987 D53 -1.52824 -0.00106 0.00139 -0.34081 -0.33902 -1.86726 D54 0.46328 -0.00037 0.00154 -0.32313 -0.32172 0.14155 D55 -0.41744 -0.00032 0.00127 -0.29209 -0.29108 -0.70852 D56 1.60928 -0.00091 0.00132 -0.35345 -0.35175 1.25754 D57 -2.68239 -0.00022 0.00147 -0.33576 -0.33446 -3.01684 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.538707 0.001800 NO RMS Displacement 0.096089 0.001200 NO Predicted change in Energy=-1.280935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030599 -0.057237 0.009023 2 6 0 -0.071548 -0.257268 1.532794 3 6 0 1.310487 -0.056198 2.162506 4 6 0 1.416724 0.029019 3.623471 5 6 0 0.239846 0.270077 4.469692 6 1 0 0.478210 0.278178 5.532826 7 1 0 -0.173588 1.252475 4.185961 8 1 0 -0.556033 -0.451927 4.246796 9 6 0 2.727498 -0.152161 4.257518 10 1 0 2.897204 0.529794 5.093926 11 1 0 2.626296 -1.159444 4.715573 12 1 0 3.565290 -0.203746 3.561648 13 1 0 2.094819 -0.702324 1.750321 14 1 0 1.640383 0.967980 1.870739 15 1 0 -0.787353 0.466700 1.936188 16 1 0 -0.440368 -1.260736 1.771160 17 6 0 -1.461259 -0.108488 -0.548370 18 1 0 -1.453359 0.083599 -1.626807 19 1 0 -1.913873 -1.092226 -0.380800 20 1 0 -2.087554 0.650641 -0.068687 21 6 0 0.868288 -1.084891 -0.694118 22 1 0 0.839922 -0.927346 -1.778965 23 1 0 1.910239 -0.997494 -0.369667 24 1 0 0.527381 -2.106170 -0.497020 25 8 0 0.506572 1.268925 -0.161850 26 1 0 0.680787 1.388940 -1.104445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537390 0.000000 3 C 2.536928 1.531989 0.000000 4 C 3.894408 2.582217 1.467299 0.000000 5 C 4.480830 3.000071 2.564339 1.469436 0.000000 6 H 5.557318 4.072983 3.487628 2.142084 1.089558 7 H 4.379794 3.054346 2.830102 2.083827 1.102968 8 H 4.288425 2.763771 2.825733 2.124056 1.097449 9 C 5.066144 3.907663 2.531048 1.467300 2.532137 10 H 5.896853 4.702619 3.384417 2.145888 2.742020 11 H 5.515938 4.268767 3.076794 2.016977 2.792693 12 H 5.056978 4.164817 2.657725 2.162021 3.479602 13 H 2.822350 2.222282 1.096608 2.122112 3.432414 14 H 2.703560 2.132171 1.114854 2.000935 3.033666 15 H 2.135685 1.095095 2.173839 2.810062 2.740883 16 H 2.172890 1.095351 2.160916 2.922894 3.176185 17 C 1.536262 2.506925 3.877391 5.070103 5.312063 18 H 2.172561 3.465353 4.692258 5.983792 6.330009 19 H 2.184006 2.784448 4.235357 5.327686 5.479200 20 H 2.176740 2.730077 4.126080 5.128198 5.114539 21 C 1.535734 2.554876 3.068233 4.492566 5.375483 22 H 2.170668 3.499647 4.063930 5.516670 6.390589 23 H 2.189599 2.845131 2.767244 4.152401 5.274120 24 H 2.183014 2.810213 3.448002 4.725294 5.513388 25 O 1.440991 2.352724 2.793718 4.085878 4.745526 26 H 1.958904 3.198599 3.627384 4.974352 5.702393 6 7 8 9 10 6 H 0.000000 7 H 1.785537 0.000000 8 H 1.804601 1.747842 0.000000 9 C 2.621239 3.224039 3.297203 0.000000 10 H 2.471330 3.282748 3.688665 1.092448 0.000000 11 H 2.710891 3.733256 3.293562 1.111159 1.752161 12 H 3.694300 4.060733 4.185251 1.090317 1.825458 13 H 4.228728 3.859954 3.649945 2.643671 3.652619 14 H 3.903505 2.954942 3.533558 2.851885 3.487197 15 H 3.817459 2.460819 2.497258 4.257434 4.852964 16 H 4.166794 3.495521 2.606976 4.176875 5.038468 17 C 6.394684 5.091581 4.891932 6.375276 7.158150 18 H 7.418164 6.065670 5.965836 7.222218 8.018400 19 H 6.524648 5.420471 4.865013 6.628728 7.466594 20 H 6.172425 4.703988 4.710055 6.522674 7.177395 21 C 6.386309 5.510350 5.180924 5.370786 6.342331 22 H 7.419327 6.431109 6.203589 6.372047 7.320676 23 H 6.206244 5.491670 5.262307 4.774237 5.758260 24 H 6.484333 5.805356 5.139465 5.591448 6.619898 25 O 5.780287 4.400721 4.850425 5.146145 5.821050 26 H 6.732621 5.360687 5.792607 5.942614 6.638557 11 12 13 14 15 11 H 0.000000 12 H 1.768223 0.000000 13 H 3.046990 2.385743 0.000000 14 H 3.686603 2.817335 1.735202 0.000000 15 H 4.692796 4.694371 3.115779 2.479812 0.000000 16 H 4.252559 4.513133 2.596041 3.050675 1.769652 17 C 6.746978 6.493651 4.275782 4.078119 2.637805 18 H 7.642940 7.224228 4.961072 4.752494 3.644895 19 H 6.825736 6.808341 4.556677 4.684721 3.011266 20 H 6.956001 6.772293 4.757263 4.214214 2.396640 21 C 5.688666 5.114859 2.761525 3.374745 3.473772 22 H 6.739735 6.039319 3.752501 4.189671 4.288793 23 H 5.137960 4.338717 2.148382 2.992546 3.838989 24 H 5.698497 5.414877 3.078667 4.036763 3.777391 25 O 5.846321 5.038745 3.172499 2.346809 2.592214 26 H 6.644688 5.712217 3.810848 3.154323 3.500201 16 17 18 19 20 16 H 0.000000 17 C 2.783903 0.000000 18 H 3.792040 1.095439 0.000000 19 H 2.613531 1.095755 1.774027 0.000000 20 H 3.122760 1.094814 1.775240 1.779091 0.000000 21 C 2.796623 2.530098 2.761399 2.799757 3.484285 22 H 3.788625 2.735019 2.510836 3.092804 3.739681 23 H 3.190265 3.491313 3.750061 3.825301 4.334662 24 H 2.606902 2.819230 3.161461 2.645998 3.823789 25 O 3.321508 2.432905 2.718902 3.388440 2.668417 26 H 4.067785 2.672053 2.555652 3.662254 3.046570 21 22 23 24 25 21 C 0.000000 22 H 1.096594 0.000000 23 H 1.094792 1.771051 0.000000 24 H 1.094566 1.769376 1.776985 0.000000 25 O 2.440204 2.747688 2.673972 3.391760 0.000000 26 H 2.514630 2.417743 2.783257 3.550815 0.966043 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707391 -0.001409 -0.001379 2 6 0 -0.312140 0.542069 0.347151 3 6 0 0.789465 -0.448634 -0.042674 4 6 0 2.187014 -0.003112 -0.006192 5 6 0 2.541062 1.421755 0.054204 6 1 0 3.616671 1.588260 0.104001 7 1 0 2.144918 1.898043 -0.858351 8 1 0 2.023661 1.917933 0.885167 9 6 0 3.258166 -1.005907 -0.008539 10 1 0 4.111982 -0.719900 -0.627118 11 1 0 3.624689 -0.956180 1.039251 12 1 0 2.921879 -2.029150 -0.177879 13 1 0 0.684211 -1.443452 0.406558 14 1 0 0.662527 -0.643364 -1.133026 15 1 0 -0.187986 1.487335 -0.191635 16 1 0 -0.248784 0.757310 1.419276 17 6 0 -2.756745 1.090313 0.257658 18 1 0 -3.750982 0.735240 -0.034577 19 1 0 -2.789789 1.360463 1.319075 20 1 0 -2.527816 1.988715 -0.324651 21 6 0 -2.048287 -1.283396 0.772429 22 1 0 -3.062656 -1.614851 0.520022 23 1 0 -1.358650 -2.097484 0.527008 24 1 0 -2.013262 -1.112048 1.852933 25 8 0 -1.638839 -0.279383 -1.413642 26 1 0 -2.446772 -0.751880 -1.652868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9689352 0.7672539 0.7059758 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0311678762 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.30D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999930 0.011670 -0.001309 -0.001173 Ang= 1.35 deg. 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. 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. Inv3: Mode=1 IEnd= 8999472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1710. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1700 877. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1710. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1342 1299. Error on total polarization charges = 0.00740 SCF Done: E(RB3LYP) = -390.111234529 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002026542 -0.000503287 -0.000983546 2 6 0.002029299 -0.002898981 0.000214764 3 6 -0.005055487 0.006338294 0.006487710 4 6 0.002986539 -0.004656078 -0.004440310 5 6 0.001874354 0.004223360 0.000318626 6 1 -0.000519859 -0.000391377 0.000311804 7 1 -0.000906842 -0.000423738 0.000249075 8 1 0.000598185 -0.000304650 -0.000703127 9 6 -0.003015376 -0.007008489 -0.002072132 10 1 -0.000225425 0.001249098 0.000658158 11 1 0.001296166 0.001454868 0.001170023 12 1 -0.000055091 0.003207553 -0.000246362 13 1 -0.000450950 0.000022239 0.002469286 14 1 0.002728380 0.000318183 -0.000536663 15 1 0.001317954 -0.000281689 0.001490713 16 1 -0.001010846 -0.000037855 -0.001182759 17 6 0.001102249 -0.000815772 -0.000287411 18 1 -0.000307543 -0.000170821 -0.000486966 19 1 -0.000239556 0.000073390 -0.000343684 20 1 0.000198544 0.000078422 0.000136114 21 6 -0.000657662 0.000337262 -0.000586772 22 1 0.000356088 -0.000066527 -0.000011258 23 1 -0.000325085 -0.000092410 -0.000890811 24 1 -0.000161666 -0.000483199 -0.000013197 25 8 -0.000720252 -0.000921118 0.004074134 26 1 0.001190425 0.001753324 -0.004795408 ------------------------------------------------------------------- Cartesian Forces: Max 0.007008489 RMS 0.002120981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118699 RMS 0.001293438 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 17 16 DE= 2.71D-04 DEPred=-1.28D-03 R=-2.11D-01 Trust test=-2.11D-01 RLast= 8.24D-01 DXMaxT set to 2.11D-01 ITU= -1 1 0 -1 1 0 -1 1 0 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00212 0.00239 0.00242 0.00250 Eigenvalues --- 0.00306 0.00406 0.00458 0.02063 0.02643 Eigenvalues --- 0.03790 0.04046 0.04390 0.04819 0.05061 Eigenvalues --- 0.05441 0.05499 0.05549 0.05560 0.06412 Eigenvalues --- 0.06555 0.06738 0.06902 0.07493 0.08288 Eigenvalues --- 0.10531 0.12342 0.13270 0.14083 0.15402 Eigenvalues --- 0.15709 0.15924 0.15975 0.15996 0.16000 Eigenvalues --- 0.16008 0.16060 0.16078 0.16244 0.16368 Eigenvalues --- 0.16700 0.17267 0.18466 0.21078 0.22977 Eigenvalues --- 0.24629 0.26290 0.27606 0.28462 0.28487 Eigenvalues --- 0.28759 0.29915 0.31461 0.32510 0.33935 Eigenvalues --- 0.34184 0.34599 0.34637 0.34729 0.34783 Eigenvalues --- 0.34811 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34826 0.34849 0.34878 0.35044 0.35300 Eigenvalues --- 0.36942 0.46637 RFO step: Lambda=-5.80455611D-04 EMin= 2.09138216D-03 Quartic linear search produced a step of -0.56016. Iteration 1 RMS(Cart)= 0.05417394 RMS(Int)= 0.00310120 Iteration 2 RMS(Cart)= 0.00328153 RMS(Int)= 0.00010916 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00010886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90525 0.00400 0.00239 0.01196 0.01435 2.91959 R2 2.90311 -0.00032 -0.00061 -0.00111 -0.00172 2.90140 R3 2.90212 0.00044 -0.00021 0.00034 0.00012 2.90224 R4 2.72308 0.00102 -0.00311 0.00825 0.00514 2.72822 R5 2.89504 0.00136 0.00517 -0.01183 -0.00666 2.88838 R6 2.06943 -0.00049 0.00052 -0.00173 -0.00121 2.06822 R7 2.06991 0.00011 -0.00135 0.00316 0.00181 2.07172 R8 2.77279 -0.00474 -0.00172 -0.00962 -0.01133 2.76146 R9 2.07229 -0.00126 -0.00077 0.00404 0.00327 2.07556 R10 2.10677 0.00124 -0.00200 0.00173 -0.00027 2.10650 R11 2.77683 -0.00023 -0.00349 0.00059 -0.00291 2.77392 R12 2.77280 -0.00186 -0.00327 0.00352 0.00026 2.77305 R13 2.05897 0.00019 0.00022 -0.00126 -0.00104 2.05793 R14 2.08431 -0.00009 -0.00122 0.00323 0.00201 2.08632 R15 2.07388 -0.00010 0.00075 0.00170 0.00245 2.07632 R16 2.06443 0.00124 -0.00086 0.00066 -0.00021 2.06422 R17 2.09979 -0.00094 -0.00136 -0.00475 -0.00611 2.09368 R18 2.06040 -0.00004 0.00410 -0.00141 0.00269 2.06309 R19 2.07008 0.00045 0.00138 -0.00082 0.00056 2.07064 R20 2.07068 -0.00003 -0.00014 0.00029 0.00015 2.07082 R21 2.06890 0.00001 0.00046 -0.00086 -0.00039 2.06850 R22 2.07226 -0.00001 0.00025 0.00005 0.00030 2.07256 R23 2.06886 -0.00059 -0.00037 -0.00033 -0.00071 2.06815 R24 2.06843 0.00051 0.00163 -0.00162 0.00001 2.06844 R25 1.82556 0.00512 0.00651 0.00145 0.00797 1.83352 A1 1.90759 0.00035 0.00026 0.00462 0.00487 1.91246 A2 1.96310 0.00131 0.00586 -0.00717 -0.00130 1.96180 A3 1.82059 -0.00071 -0.00482 0.01173 0.00691 1.82750 A4 1.93546 -0.00164 -0.00656 0.00090 -0.00567 1.92979 A5 1.91222 0.00048 0.00460 -0.00930 -0.00473 1.90750 A6 1.92128 0.00030 0.00099 -0.00046 0.00049 1.92177 A7 1.94582 0.00457 0.01472 -0.00943 0.00531 1.95113 A8 1.87182 -0.00003 -0.00016 0.00723 0.00694 1.87876 A9 1.92181 -0.00250 -0.00318 -0.00596 -0.00899 1.91282 A10 1.92995 -0.00317 -0.01700 0.01254 -0.00452 1.92543 A11 1.91192 0.00033 0.00491 0.00279 0.00780 1.91972 A12 1.88115 0.00064 -0.00011 -0.00708 -0.00717 1.87398 A13 2.07397 0.00308 0.00580 0.00647 0.01226 2.08623 A14 1.99698 -0.00037 -0.01085 0.00224 -0.00838 1.98860 A15 1.85453 0.00130 0.01563 0.00874 0.02404 1.87857 A16 1.93551 -0.00295 -0.02205 -0.00771 -0.02951 1.90600 A17 1.75768 -0.00088 0.01378 0.01280 0.02624 1.78393 A18 1.80418 -0.00036 0.00360 -0.02489 -0.02126 1.78291 A19 2.12344 -0.00001 0.00187 -0.00529 -0.00353 2.11991 A20 2.08032 0.00003 -0.01032 0.01079 0.00035 2.08067 A21 2.07930 -0.00001 0.00852 -0.00517 0.00323 2.08254 A22 1.96917 0.00095 0.00652 0.00283 0.00936 1.97853 A23 1.87359 0.00150 0.00490 0.00134 0.00623 1.87982 A24 1.93471 -0.00201 -0.00794 -0.00268 -0.01062 1.92409 A25 1.90327 -0.00032 0.00484 0.00053 0.00538 1.90865 A26 1.94091 0.00013 -0.00358 0.00488 0.00131 1.94222 A27 1.83578 -0.00025 -0.00515 -0.00773 -0.01290 1.82288 A28 1.97418 -0.00173 0.00780 -0.02220 -0.01454 1.95964 A29 1.78105 0.00364 0.01538 0.02782 0.04340 1.82445 A30 2.00036 -0.00101 -0.01799 0.00182 -0.01648 1.98388 A31 1.83840 -0.00091 0.01828 -0.00738 0.01133 1.84973 A32 1.98102 -0.00024 -0.01001 -0.00473 -0.01523 1.96579 A33 1.86522 0.00093 -0.00896 0.01026 0.00129 1.86652 A34 1.92264 0.00044 0.00030 0.00300 0.00330 1.92594 A35 1.93813 0.00055 0.00326 -0.00222 0.00104 1.93917 A36 1.92904 -0.00053 0.00105 -0.00482 -0.00377 1.92527 A37 1.88700 -0.00050 -0.00462 0.00445 -0.00018 1.88682 A38 1.89007 0.00003 -0.00008 -0.00047 -0.00054 1.88953 A39 1.89569 0.00000 -0.00012 0.00026 0.00015 1.89584 A40 1.91949 0.00019 -0.00168 0.00490 0.00321 1.92270 A41 1.94761 0.00071 0.00233 -0.00181 0.00052 1.94813 A42 1.93865 -0.00005 0.00213 -0.00296 -0.00082 1.93783 A43 1.88214 -0.00064 -0.00227 -0.00080 -0.00308 1.87906 A44 1.87982 -0.00012 -0.00182 0.00223 0.00041 1.88024 A45 1.89393 -0.00015 0.00105 -0.00143 -0.00037 1.89357 A46 1.87262 0.00211 0.00926 -0.00190 0.00736 1.87998 D1 -3.02813 0.00072 -0.01065 0.05903 0.04837 -2.97976 D2 -0.91313 -0.00045 -0.02293 0.07349 0.05055 -0.86258 D3 1.12916 -0.00105 -0.02484 0.06598 0.04113 1.17029 D4 1.09734 0.00167 -0.00647 0.05949 0.05302 1.15036 D5 -3.07085 0.00050 -0.01875 0.07395 0.05520 -3.01564 D6 -1.02856 -0.00010 -0.02066 0.06643 0.04578 -0.98278 D7 -0.98445 0.00107 -0.00773 0.05656 0.04884 -0.93561 D8 1.13055 -0.00011 -0.02001 0.07102 0.05102 1.18157 D9 -3.11034 -0.00070 -0.02192 0.06351 0.04160 -3.06875 D10 3.09128 -0.00039 0.00234 0.00525 0.00759 3.09887 D11 -1.10189 -0.00038 -0.00115 0.01135 0.01020 -1.09169 D12 1.00325 -0.00037 0.00158 0.00698 0.00856 1.01181 D13 -1.01794 0.00039 0.00545 0.00001 0.00545 -1.01249 D14 1.07207 0.00040 0.00197 0.00611 0.00806 1.08013 D15 -3.10597 0.00041 0.00470 0.00174 0.00642 -3.09955 D16 1.10637 0.00000 0.00546 -0.00620 -0.00073 1.10564 D17 -3.08681 0.00002 0.00197 -0.00011 0.00189 -3.08492 D18 -0.98166 0.00003 0.00470 -0.00447 0.00024 -0.98142 D19 3.10695 0.00003 0.00915 -0.00087 0.00830 3.11525 D20 -1.08828 -0.00017 0.00668 0.00021 0.00691 -1.08138 D21 1.02760 0.00009 0.01116 -0.00493 0.00623 1.03383 D22 0.96482 -0.00015 0.00947 -0.00238 0.00708 0.97190 D23 3.05277 -0.00036 0.00700 -0.00130 0.00569 3.05846 D24 -1.11453 -0.00009 0.01148 -0.00645 0.00501 -1.10952 D25 -1.15417 0.00014 0.00736 0.00904 0.01640 -1.13777 D26 0.93378 -0.00007 0.00489 0.01012 0.01501 0.94879 D27 3.04966 0.00019 0.00936 0.00497 0.01433 3.06399 D28 2.99011 0.00041 -0.00105 0.03192 0.03088 3.02098 D29 -1.25261 0.00066 -0.00117 0.03913 0.03796 -1.21465 D30 0.88020 -0.00088 -0.00569 0.03385 0.02814 0.90834 D31 2.95320 0.00109 -0.00601 -0.01860 -0.02446 2.92875 D32 -0.98793 -0.00058 -0.04712 -0.02092 -0.06800 -1.05592 D33 0.99107 -0.00040 -0.03882 -0.04454 -0.08335 0.90772 D34 0.87244 0.00025 -0.00384 -0.02984 -0.03364 0.83880 D35 -3.06869 -0.00142 -0.04495 -0.03217 -0.07718 3.13731 D36 -1.08970 -0.00124 -0.03665 -0.05578 -0.09253 -1.18223 D37 -1.19837 0.00119 0.00357 -0.03051 -0.02689 -1.22525 D38 1.14369 -0.00048 -0.03754 -0.03283 -0.07043 1.07326 D39 3.12268 -0.00030 -0.02924 -0.05645 -0.08578 3.03690 D40 -0.27616 -0.00142 -0.01539 -0.02844 -0.04395 -0.32011 D41 2.84819 -0.00072 -0.00805 -0.00624 -0.01440 2.83378 D42 -2.64395 -0.00077 0.02001 -0.03010 -0.01007 -2.65402 D43 0.48040 -0.00007 0.02734 -0.00790 0.01947 0.49987 D44 1.73834 0.00101 0.01724 -0.00566 0.01167 1.75002 D45 -1.42049 0.00172 0.02458 0.01655 0.04122 -1.37927 D46 3.11314 -0.00027 -0.00869 0.01453 0.00580 3.11894 D47 -1.07279 0.00091 0.00483 0.01781 0.02259 -1.05021 D48 0.92329 0.00042 -0.00265 0.00799 0.00531 0.92860 D49 -0.01122 -0.00098 -0.01598 -0.00781 -0.02375 -0.03497 D50 2.08603 0.00020 -0.00246 -0.00454 -0.00696 2.07907 D51 -2.20107 -0.00029 -0.00993 -0.01436 -0.02424 -2.22530 D52 2.44987 -0.00097 0.15592 -0.04492 0.11132 2.56119 D53 -1.86726 -0.00073 0.18990 -0.04724 0.14245 -1.72481 D54 0.14155 0.00212 0.18022 -0.01737 0.16264 0.30419 D55 -0.70852 -0.00028 0.16305 -0.02329 0.14016 -0.56836 D56 1.25754 -0.00004 0.19704 -0.02561 0.17128 1.42882 D57 -3.01684 0.00281 0.18735 0.00426 0.19147 -2.82537 Item Value Threshold Converged? Maximum Force 0.005119 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.327772 0.001800 NO RMS Displacement 0.054275 0.001200 NO Predicted change in Energy=-6.973426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025236 -0.069325 0.010967 2 6 0 -0.062710 -0.299047 1.538316 3 6 0 1.304707 -0.067261 2.180689 4 6 0 1.410703 0.026388 3.635129 5 6 0 0.236926 0.300909 4.472750 6 1 0 0.461677 0.320155 5.538140 7 1 0 -0.172013 1.279856 4.167271 8 1 0 -0.566422 -0.414031 4.247516 9 6 0 2.722836 -0.142816 4.269988 10 1 0 2.831223 0.471247 5.166861 11 1 0 2.729834 -1.194703 4.617817 12 1 0 3.561345 -0.030297 3.579956 13 1 0 2.092990 -0.732348 1.803046 14 1 0 1.666270 0.934947 1.852913 15 1 0 -0.801993 0.389468 1.959312 16 1 0 -0.407647 -1.318229 1.748505 17 6 0 -1.455495 -0.086295 -0.547050 18 1 0 -1.447003 0.118805 -1.623385 19 1 0 -1.928792 -1.062091 -0.390015 20 1 0 -2.063797 0.680244 -0.056592 21 6 0 0.849475 -1.102071 -0.714979 22 1 0 0.828590 -0.921648 -1.796588 23 1 0 1.892837 -1.046988 -0.389234 24 1 0 0.484203 -2.118874 -0.539546 25 8 0 0.532834 1.252729 -0.147281 26 1 0 0.679070 1.399947 -1.095091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544983 0.000000 3 C 2.544886 1.528462 0.000000 4 C 3.899440 2.583307 1.461301 0.000000 5 C 4.484786 3.010088 2.555240 1.467898 0.000000 6 H 5.562232 4.081297 3.483285 2.146719 1.089009 7 H 4.372264 3.068596 2.818144 2.087905 1.104031 8 H 4.284863 2.758027 2.809475 2.116131 1.098743 9 C 5.069178 3.904576 2.526257 1.467437 2.533329 10 H 5.919022 4.704736 3.396685 2.135880 2.690945 11 H 5.484519 4.252508 3.040017 2.048620 2.910754 12 H 5.059918 4.168248 2.655509 2.152096 3.458112 13 H 2.852723 2.214696 1.098337 2.097075 3.411732 14 H 2.694906 2.147344 1.114714 2.016702 3.050996 15 H 2.147066 1.094454 2.166979 2.799324 2.721133 16 H 2.173715 1.096309 2.164223 2.945122 3.233975 17 C 1.535354 2.516717 3.880675 5.071332 5.311554 18 H 2.174379 3.476669 4.698671 5.985566 6.327056 19 H 2.184010 2.789796 4.248967 5.342172 5.494960 20 H 2.173051 2.739907 4.112300 5.111603 5.094326 21 C 1.535799 2.560130 3.108530 4.528999 5.408890 22 H 2.173184 3.507654 4.095778 5.544473 6.414773 23 H 2.189747 2.845880 2.812519 4.192861 5.310156 24 H 2.182486 2.815740 3.504571 4.784188 5.571319 25 O 1.443714 2.367259 2.785247 4.072001 4.726331 26 H 1.969307 3.220504 3.643467 4.979651 5.692471 6 7 8 9 10 6 H 0.000000 7 H 1.789377 0.000000 8 H 1.806025 1.741048 0.000000 9 C 2.633514 3.227182 3.300497 0.000000 10 H 2.403212 3.266873 3.629450 1.092338 0.000000 11 H 2.878598 3.840202 3.407620 1.107926 1.757020 12 H 3.683102 3.999925 4.198970 1.091743 1.817386 13 H 4.209499 3.843015 3.626188 2.613438 3.648135 14 H 3.925546 2.975651 3.541014 2.849590 3.543217 15 H 3.796008 2.462671 2.436592 4.248173 4.847198 16 H 4.219166 3.557527 2.662300 4.188007 5.037626 17 C 6.392988 5.073314 4.887303 6.376951 7.164886 18 H 7.414247 6.041965 5.960438 7.224117 8.033361 19 H 6.539723 5.416626 4.876754 6.648184 7.475811 20 H 6.148879 4.666840 4.686674 6.504505 7.161660 21 C 6.424532 5.527511 5.206200 5.411058 6.403023 22 H 7.448150 6.435483 6.223739 6.402976 7.378369 23 H 6.249085 5.517205 5.286591 4.818172 5.835735 24 H 6.548865 5.842611 5.189052 5.661087 6.691810 25 O 5.761837 4.371831 4.827079 5.124053 5.842381 26 H 6.724058 5.332093 5.777994 5.944844 6.686276 11 12 13 14 15 11 H 0.000000 12 H 1.767600 0.000000 13 H 2.922718 2.409637 0.000000 14 H 3.648462 2.739650 1.721758 0.000000 15 H 4.695854 4.673480 3.108669 2.530058 0.000000 16 H 4.253469 4.556960 2.568934 3.064121 1.765269 17 C 6.739540 6.496460 4.304891 4.067945 2.633489 18 H 7.623902 7.223610 4.999644 4.737426 3.650345 19 H 6.840962 6.853238 4.592709 4.684374 2.982622 20 H 6.953015 6.735842 4.767866 4.198152 2.395948 21 C 5.655355 5.191282 2.832574 3.377968 3.479061 22 H 6.695810 6.096694 3.819935 4.179415 4.299373 23 H 5.078676 4.424031 2.223769 3.001104 3.852426 24 H 5.700468 5.549888 3.162022 4.055486 3.767010 25 O 5.789895 4.970948 3.190359 2.320870 2.639075 26 H 6.601148 5.675312 3.865882 3.143488 3.541750 16 17 18 19 20 16 H 0.000000 17 C 2.808063 0.000000 18 H 3.809852 1.095735 0.000000 19 H 2.636808 1.095832 1.774215 0.000000 20 H 3.161503 1.094606 1.774962 1.779080 0.000000 21 C 2.774136 2.524457 2.754914 2.797493 3.478113 22 H 3.775347 2.734265 2.508160 3.098601 3.736248 23 H 3.152099 3.486999 3.746563 3.821659 4.330004 24 H 2.582944 2.809602 3.148249 2.638502 3.815836 25 O 3.329915 2.430278 2.717430 3.387759 2.660537 26 H 4.081111 2.658125 2.537835 3.655093 3.019896 21 22 23 24 25 21 C 0.000000 22 H 1.096753 0.000000 23 H 1.094417 1.768891 0.000000 24 H 1.094573 1.769776 1.776453 0.000000 25 O 2.442872 2.745105 2.682694 3.394693 0.000000 26 H 2.536457 2.429868 2.821162 3.567731 0.970259 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707699 -0.001554 -0.001112 2 6 0 -0.308270 0.525115 0.387721 3 6 0 0.798726 -0.441165 -0.033064 4 6 0 2.191736 -0.001324 0.005215 5 6 0 2.544577 1.422914 0.047353 6 1 0 3.617905 1.600640 0.095523 7 1 0 2.135550 1.897205 -0.861839 8 1 0 2.020496 1.920062 0.875253 9 6 0 3.260900 -1.006249 -0.014346 10 1 0 4.150281 -0.654470 -0.542036 11 1 0 3.559217 -1.115510 1.047054 12 1 0 2.931727 -1.989800 -0.355188 13 1 0 0.721009 -1.435476 0.426991 14 1 0 0.653599 -0.670800 -1.114171 15 1 0 -0.171596 1.495271 -0.100079 16 1 0 -0.266722 0.694246 1.470108 17 6 0 -2.753864 1.098056 0.230640 18 1 0 -3.745528 0.752507 -0.082143 19 1 0 -2.807888 1.374444 1.289667 20 1 0 -2.502326 1.990479 -0.351143 21 6 0 -2.086810 -1.277205 0.765484 22 1 0 -3.094847 -1.603208 0.481849 23 1 0 -1.398093 -2.099033 0.546352 24 1 0 -2.084990 -1.101395 1.845843 25 8 0 -1.614511 -0.280998 -1.414454 26 1 0 -2.437485 -0.718715 -1.683747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9686892 0.7650644 0.7044937 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.6179993927 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.34D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999956 0.009347 0.000579 -0.000103 Ang= 1.07 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002389 0.001912 0.001073 Ang= -0.37 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8895852. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1710 973. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 521. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1333 1291. Error on total polarization charges = 0.00742 SCF Done: E(RB3LYP) = -390.112023889 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000941165 0.000620022 -0.001190072 2 6 -0.000543640 -0.000695695 -0.002702779 3 6 0.001408274 0.000728634 0.001337039 4 6 0.000666219 -0.000119828 -0.000129626 5 6 -0.000724597 0.000665238 -0.000470169 6 1 -0.000177447 -0.000367529 0.000279735 7 1 0.000387566 -0.000515911 0.000287157 8 1 0.000516389 -0.000105343 0.000381399 9 6 -0.000239619 -0.000536630 -0.001690846 10 1 0.000338300 0.000499784 0.000607829 11 1 -0.000740121 0.000149949 0.000460257 12 1 -0.000097870 0.000307005 -0.000184548 13 1 -0.000868107 -0.000212146 0.000682985 14 1 0.000279604 0.000547724 0.000528610 15 1 0.000707500 0.000552278 0.000523251 16 1 0.000162913 0.000472671 -0.000606934 17 6 0.000227386 -0.000703308 0.000903978 18 1 0.000078496 -0.000290744 -0.000224217 19 1 -0.000254163 0.000101809 -0.000325506 20 1 -0.000206263 0.000084723 0.000070222 21 6 0.000243916 0.000408659 0.000059269 22 1 -0.000036073 0.000118355 0.000187931 23 1 0.000092430 -0.000083527 -0.000214977 24 1 -0.000181311 -0.000436009 -0.000021378 25 8 -0.000335213 -0.001404123 0.002295487 26 1 0.000236600 0.000213942 -0.000844098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702779 RMS 0.000687387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942064 RMS 0.000498496 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 16 18 DE= -5.19D-04 DEPred=-6.97D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 3.5527D-01 1.4859D+00 Trust test= 7.44D-01 RLast= 4.95D-01 DXMaxT set to 3.55D-01 ITU= 1 -1 1 0 -1 1 0 -1 1 0 1 1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00225 0.00238 0.00242 0.00249 Eigenvalues --- 0.00323 0.00404 0.00536 0.02166 0.02577 Eigenvalues --- 0.03789 0.04186 0.04495 0.04814 0.05203 Eigenvalues --- 0.05456 0.05508 0.05545 0.05565 0.06419 Eigenvalues --- 0.06603 0.06685 0.06835 0.07444 0.08319 Eigenvalues --- 0.10586 0.12292 0.13671 0.14794 0.15361 Eigenvalues --- 0.15804 0.15947 0.15967 0.16000 0.16002 Eigenvalues --- 0.16022 0.16061 0.16125 0.16224 0.16333 Eigenvalues --- 0.16637 0.17182 0.18502 0.21120 0.23580 Eigenvalues --- 0.24807 0.26373 0.28025 0.28461 0.28520 Eigenvalues --- 0.28785 0.30373 0.31302 0.32968 0.33784 Eigenvalues --- 0.34109 0.34546 0.34643 0.34726 0.34792 Eigenvalues --- 0.34811 0.34813 0.34814 0.34818 0.34818 Eigenvalues --- 0.34823 0.34857 0.34882 0.35044 0.35460 Eigenvalues --- 0.36481 0.46469 RFO step: Lambda=-2.95443236D-04 EMin= 1.70547092D-03 Quartic linear search produced a step of -0.11964. Iteration 1 RMS(Cart)= 0.03252332 RMS(Int)= 0.00100708 Iteration 2 RMS(Cart)= 0.00106539 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91959 -0.00092 -0.00121 -0.00333 -0.00453 2.91506 R2 2.90140 -0.00001 0.00008 -0.00030 -0.00023 2.90117 R3 2.90224 0.00007 -0.00006 0.00018 0.00012 2.90236 R4 2.72822 -0.00129 -0.00128 -0.00147 -0.00275 2.72548 R5 2.88838 0.00170 0.00190 0.00287 0.00477 2.89314 R6 2.06822 0.00008 0.00026 0.00030 0.00055 2.06877 R7 2.07172 -0.00061 -0.00051 -0.00101 -0.00152 2.07021 R8 2.76146 -0.00046 0.00099 -0.00233 -0.00134 2.76012 R9 2.07556 -0.00073 -0.00056 -0.00087 -0.00143 2.07413 R10 2.10650 0.00042 -0.00039 -0.00017 -0.00056 2.10594 R11 2.77392 0.00021 -0.00040 0.00079 0.00039 2.77432 R12 2.77305 -0.00106 -0.00073 -0.00335 -0.00408 2.76898 R13 2.05793 0.00023 0.00017 0.00063 0.00080 2.05873 R14 2.08632 -0.00067 -0.00050 -0.00185 -0.00236 2.08396 R15 2.07632 -0.00040 -0.00013 -0.00029 -0.00042 2.07590 R16 2.06422 0.00081 -0.00016 0.00327 0.00311 2.06733 R17 2.09368 0.00001 0.00044 0.00098 0.00142 2.09510 R18 2.06309 0.00007 0.00055 -0.00192 -0.00137 2.06173 R19 2.07064 0.00017 0.00023 0.00031 0.00054 2.07118 R20 2.07082 -0.00004 -0.00005 -0.00012 -0.00017 2.07065 R21 2.06850 0.00021 0.00015 0.00036 0.00051 2.06901 R22 2.07256 -0.00017 0.00002 -0.00042 -0.00040 2.07216 R23 2.06815 0.00001 0.00000 0.00005 0.00005 2.06820 R24 2.06844 0.00048 0.00035 0.00093 0.00128 2.06972 R25 1.83352 0.00090 0.00044 0.00292 0.00336 1.83688 A1 1.91246 0.00004 -0.00053 -0.00128 -0.00180 1.91066 A2 1.96180 0.00060 0.00141 0.00124 0.00265 1.96445 A3 1.82750 -0.00099 -0.00186 -0.00607 -0.00792 1.81958 A4 1.92979 -0.00055 -0.00072 -0.00101 -0.00174 1.92806 A5 1.90750 0.00075 0.00155 0.00585 0.00740 1.91490 A6 1.92177 0.00017 0.00015 0.00126 0.00140 1.92317 A7 1.95113 0.00194 0.00251 0.00599 0.00850 1.95962 A8 1.87876 -0.00010 -0.00087 -0.00008 -0.00094 1.87782 A9 1.91282 -0.00098 0.00040 -0.00209 -0.00171 1.91111 A10 1.92543 -0.00131 -0.00309 -0.00956 -0.01264 1.91279 A11 1.91972 -0.00014 0.00012 0.00373 0.00385 1.92357 A12 1.87398 0.00054 0.00083 0.00174 0.00259 1.87656 A13 2.08623 0.00134 -0.00023 0.00046 0.00019 2.08641 A14 1.98860 -0.00062 -0.00131 -0.00417 -0.00553 1.98307 A15 1.87857 0.00025 0.00046 0.01193 0.01238 1.89095 A16 1.90600 -0.00064 -0.00118 -0.00812 -0.00933 1.89667 A17 1.78393 -0.00084 -0.00020 0.00095 0.00072 1.78464 A18 1.78291 0.00042 0.00331 0.00104 0.00436 1.78728 A19 2.11991 0.00111 0.00082 0.00077 0.00159 2.12150 A20 2.08067 -0.00120 -0.00225 0.00072 -0.00153 2.07915 A21 2.08254 0.00010 0.00143 -0.00146 -0.00003 2.08251 A22 1.97853 0.00015 0.00027 0.00050 0.00076 1.97929 A23 1.87982 0.00005 0.00030 0.00375 0.00405 1.88387 A24 1.92409 -0.00021 -0.00042 -0.00481 -0.00524 1.91885 A25 1.90865 0.00003 0.00039 0.00268 0.00306 1.91172 A26 1.94222 -0.00032 -0.00092 -0.00411 -0.00505 1.93717 A27 1.82288 0.00032 0.00044 0.00253 0.00298 1.82586 A28 1.95964 0.00037 0.00341 -0.00633 -0.00294 1.95670 A29 1.82445 -0.00071 -0.00191 -0.00104 -0.00293 1.82152 A30 1.98388 -0.00026 -0.00187 0.00465 0.00279 1.98667 A31 1.84973 -0.00005 0.00255 -0.01069 -0.00817 1.84156 A32 1.96579 -0.00009 -0.00032 -0.00166 -0.00198 1.96381 A33 1.86652 0.00074 -0.00207 0.01528 0.01325 1.87976 A34 1.92594 -0.00023 -0.00033 -0.00079 -0.00112 1.92482 A35 1.93917 0.00054 0.00057 0.00242 0.00299 1.94216 A36 1.92527 0.00012 0.00067 0.00045 0.00113 1.92640 A37 1.88682 -0.00031 -0.00097 -0.00265 -0.00361 1.88321 A38 1.88953 0.00009 0.00005 0.00070 0.00075 1.89028 A39 1.89584 -0.00023 -0.00004 -0.00022 -0.00026 1.89557 A40 1.92270 -0.00029 -0.00074 -0.00229 -0.00303 1.91967 A41 1.94813 0.00038 0.00043 0.00163 0.00206 1.95019 A42 1.93783 0.00002 0.00055 0.00105 0.00160 1.93943 A43 1.87906 -0.00009 -0.00012 -0.00086 -0.00097 1.87809 A44 1.88024 0.00005 -0.00044 0.00005 -0.00039 1.87985 A45 1.89357 -0.00009 0.00027 0.00035 0.00061 1.89418 A46 1.87998 0.00019 0.00110 0.00253 0.00362 1.88360 D1 -2.97976 0.00007 -0.00806 0.00836 0.00029 -2.97946 D2 -0.86258 -0.00044 -0.01094 0.00014 -0.01080 -0.87338 D3 1.17029 -0.00037 -0.01023 0.00106 -0.00917 1.16113 D4 1.15036 0.00034 -0.00772 0.00973 0.00200 1.15236 D5 -3.01564 -0.00017 -0.01061 0.00151 -0.00910 -3.02475 D6 -0.98278 -0.00010 -0.00989 0.00242 -0.00746 -0.99024 D7 -0.93561 0.00043 -0.00749 0.01132 0.00383 -0.93178 D8 1.18157 -0.00008 -0.01038 0.00310 -0.00727 1.17430 D9 -3.06875 -0.00001 -0.00966 0.00402 -0.00563 -3.07438 D10 3.09887 -0.00028 -0.00041 0.00132 0.00091 3.09979 D11 -1.09169 -0.00047 -0.00147 -0.00094 -0.00241 -1.09410 D12 1.01181 -0.00032 -0.00069 0.00067 -0.00002 1.01179 D13 -1.01249 0.00013 0.00051 0.00132 0.00183 -1.01066 D14 1.08013 -0.00006 -0.00054 -0.00095 -0.00150 1.07863 D15 -3.09955 0.00008 0.00024 0.00066 0.00090 -3.09866 D16 1.10564 0.00047 0.00125 0.00606 0.00731 1.11296 D17 -3.08492 0.00028 0.00020 0.00379 0.00399 -3.08093 D18 -0.98142 0.00043 0.00098 0.00540 0.00638 -0.97504 D19 3.11525 0.00027 0.00096 0.00635 0.00731 3.12256 D20 -1.08138 0.00021 0.00060 0.00481 0.00541 -1.07597 D21 1.03383 0.00037 0.00164 0.00710 0.00874 1.04257 D22 0.97190 0.00020 0.00118 0.00786 0.00904 0.98094 D23 3.05846 0.00014 0.00081 0.00632 0.00713 3.06559 D24 -1.10952 0.00031 0.00185 0.00862 0.01047 -1.09905 D25 -1.13777 -0.00049 -0.00039 0.00037 -0.00002 -1.13779 D26 0.94879 -0.00054 -0.00075 -0.00117 -0.00192 0.94686 D27 3.06399 -0.00038 0.00028 0.00113 0.00141 3.06540 D28 3.02098 0.00007 -0.00392 0.00669 0.00278 3.02376 D29 -1.21465 -0.00006 -0.00479 0.00477 -0.00003 -1.21468 D30 0.90834 -0.00016 -0.00458 0.00810 0.00352 0.91187 D31 2.92875 0.00014 0.00164 0.00156 0.00319 2.93194 D32 -1.05592 -0.00012 -0.00193 -0.01567 -0.01760 -1.07352 D33 0.90772 0.00021 0.00168 -0.00931 -0.00765 0.90007 D34 0.83880 -0.00012 0.00320 0.00416 0.00737 0.84616 D35 3.13731 -0.00038 -0.00037 -0.01307 -0.01343 3.12388 D36 -1.18223 -0.00005 0.00324 -0.00671 -0.00348 -1.18571 D37 -1.22525 0.00011 0.00398 0.00557 0.00956 -1.21569 D38 1.07326 -0.00015 0.00041 -0.01166 -0.01123 1.06203 D39 3.03690 0.00018 0.00402 -0.00530 -0.00128 3.03562 D40 -0.32011 -0.00014 0.00197 0.02633 0.02833 -0.29179 D41 2.83378 -0.00019 0.00000 0.02421 0.02422 2.85801 D42 -2.65402 0.00015 0.00548 0.04136 0.04683 -2.60719 D43 0.49987 0.00011 0.00351 0.03924 0.04273 0.54260 D44 1.75002 0.00027 0.00229 0.04254 0.04483 1.79484 D45 -1.37927 0.00023 0.00032 0.04042 0.04073 -1.33855 D46 3.11894 -0.00026 -0.00255 -0.00250 -0.00504 3.11390 D47 -1.05021 -0.00009 -0.00167 0.00381 0.00216 -1.04805 D48 0.92860 0.00021 -0.00120 0.00639 0.00519 0.93380 D49 -0.03497 -0.00022 -0.00057 -0.00036 -0.00094 -0.03591 D50 2.07907 -0.00005 0.00031 0.00595 0.00626 2.08533 D51 -2.22530 0.00025 0.00078 0.00853 0.00929 -2.21601 D52 2.56119 -0.00011 0.01998 -0.10815 -0.08817 2.47302 D53 -1.72481 -0.00040 0.02352 -0.12433 -0.10079 -1.82560 D54 0.30419 -0.00008 0.01903 -0.10424 -0.08522 0.21897 D55 -0.56836 -0.00017 0.01806 -0.11024 -0.09220 -0.66056 D56 1.42882 -0.00045 0.02159 -0.12642 -0.10481 1.32401 D57 -2.82537 -0.00013 0.01711 -0.10633 -0.08924 -2.91461 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.167972 0.001800 NO RMS Displacement 0.032595 0.001200 NO Predicted change in Energy=-1.746587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023503 -0.066393 0.005904 2 6 0 -0.056397 -0.290375 1.531785 3 6 0 1.311831 -0.065876 2.180991 4 6 0 1.412700 0.025267 3.635244 5 6 0 0.232382 0.269599 4.473388 6 1 0 0.454639 0.285377 5.539790 7 1 0 -0.202971 1.237298 4.173122 8 1 0 -0.548568 -0.468452 4.245045 9 6 0 2.725413 -0.120812 4.269664 10 1 0 2.850999 0.559143 5.117419 11 1 0 2.707865 -1.139563 4.706704 12 1 0 3.560902 -0.074507 3.569568 13 1 0 2.088912 -0.750270 1.817077 14 1 0 1.696119 0.927935 1.854518 15 1 0 -0.782610 0.411825 1.953684 16 1 0 -0.414883 -1.303366 1.745023 17 6 0 -1.456797 -0.077922 -0.544073 18 1 0 -1.451934 0.122578 -1.621588 19 1 0 -1.936077 -1.050295 -0.384605 20 1 0 -2.059535 0.693315 -0.053508 21 6 0 0.840098 -1.106025 -0.723637 22 1 0 0.818362 -0.919704 -1.804014 23 1 0 1.885098 -1.063009 -0.401243 24 1 0 0.464697 -2.120673 -0.552962 25 8 0 0.545976 1.249750 -0.147631 26 1 0 0.691693 1.403826 -1.096251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542584 0.000000 3 C 2.552277 1.530985 0.000000 4 C 3.904253 2.585037 1.460594 0.000000 5 C 4.487403 3.008320 2.555942 1.468105 0.000000 6 H 5.565632 4.081268 3.484205 2.147750 1.089431 7 H 4.370072 3.054820 2.821608 2.090149 1.102784 8 H 4.290415 2.763281 2.807751 2.112388 1.098518 9 C 5.073376 3.906814 2.522655 1.465279 2.531625 10 H 5.897596 4.693762 3.373766 2.133206 2.712151 11 H 5.541623 4.294458 3.079113 2.045068 2.858004 12 H 5.054476 4.157404 2.643207 2.151521 3.466171 13 H 2.865367 2.212520 1.097580 2.089127 3.397473 14 H 2.713514 2.158644 1.114415 2.016463 3.071549 15 H 2.144478 1.094746 2.160220 2.792214 2.720174 16 H 2.169750 1.095506 2.168637 2.945888 3.215143 17 C 1.535233 2.513055 3.884767 5.070637 5.305565 18 H 2.173673 3.473013 4.704627 5.987477 6.325130 19 H 2.185979 2.789844 4.254441 5.341379 5.481281 20 H 2.173962 2.737401 4.115272 5.109755 5.091681 21 C 1.535861 2.560453 3.121106 4.539553 5.410243 22 H 2.170871 3.505541 4.105216 5.552634 6.415886 23 H 2.191294 2.846570 2.826807 4.207224 5.316892 24 H 2.184202 2.822712 3.523397 4.800504 5.570599 25 O 1.442259 2.356963 2.782065 4.069486 4.734221 26 H 1.971749 3.215047 3.644847 4.980696 5.702484 6 7 8 9 10 6 H 0.000000 7 H 1.790638 0.000000 8 H 1.803065 1.741893 0.000000 9 C 2.633368 3.229429 3.292478 0.000000 10 H 2.448650 3.267770 3.657053 1.093983 0.000000 11 H 2.793119 3.795674 3.356765 1.108678 1.753504 12 H 3.695966 4.031358 4.183205 1.091018 1.816953 13 H 4.195474 3.841106 3.595935 2.610849 3.631473 14 H 3.941495 3.013000 3.564145 2.827055 3.480844 15 H 3.795646 2.437887 2.465765 4.237179 4.820169 16 H 4.204810 3.520730 2.639140 4.199250 5.050542 17 C 6.387406 5.055078 4.890096 6.376894 7.142510 18 H 7.412614 6.031681 5.965129 7.226085 8.007498 19 H 6.526714 5.386058 4.867996 6.652492 7.468511 20 H 6.145931 4.648349 4.702157 6.499872 7.132309 21 C 6.427682 5.527875 5.198335 5.427532 6.398003 22 H 7.450904 6.435988 6.217977 6.415967 7.363752 23 H 6.257813 5.529580 5.278656 4.838515 5.832664 24 H 6.550634 5.835891 5.174689 5.689289 6.710371 25 O 5.769325 4.385200 4.842090 5.112814 5.788852 26 H 6.733807 5.347378 5.794231 5.937472 6.632178 11 12 13 14 15 11 H 0.000000 12 H 1.776259 0.000000 13 H 2.980704 2.386344 0.000000 14 H 3.665124 2.724647 1.723966 0.000000 15 H 4.708432 4.659796 3.100768 2.533831 0.000000 16 H 4.306964 4.543779 2.565169 3.073600 1.766534 17 C 6.785436 6.488402 4.312671 4.087281 2.633092 18 H 7.677513 7.219105 5.012371 4.758377 3.648867 19 H 6.891705 6.841376 4.597603 4.703181 2.989294 20 H 6.981916 6.730939 4.774163 4.219069 2.395536 21 C 5.742672 5.186368 2.853300 3.393618 3.479238 22 H 6.782920 6.091902 3.841263 4.191549 4.296089 23 H 5.174352 4.421854 2.249508 3.014636 3.851946 24 H 5.801592 5.546940 3.183263 4.075092 3.775261 25 O 5.826417 4.965984 3.200125 2.331307 2.623506 26 H 6.648914 5.673420 3.883275 3.153154 3.529836 16 17 18 19 20 16 H 0.000000 17 C 2.797724 0.000000 18 H 3.800376 1.096021 0.000000 19 H 2.629333 1.095741 1.772047 0.000000 20 H 3.150608 1.094875 1.775892 1.779057 0.000000 21 C 2.776365 2.522888 2.751216 2.797355 3.477724 22 H 3.776738 2.733569 2.504770 3.101405 3.734755 23 H 3.155018 3.486984 3.745750 3.821232 4.331942 24 H 2.592757 2.804470 3.138090 2.633964 3.813099 25 O 3.320209 2.435361 2.726667 3.392191 2.665927 26 H 4.077528 2.667674 2.552002 3.665287 3.026779 21 22 23 24 25 21 C 0.000000 22 H 1.096541 0.000000 23 H 1.094446 1.768115 0.000000 24 H 1.095248 1.769897 1.777417 0.000000 25 O 2.442942 2.743052 2.684478 3.395682 0.000000 26 H 2.541696 2.432235 2.827106 3.573344 0.972036 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711190 -0.001899 -0.003690 2 6 0 -0.310973 0.527651 0.368512 3 6 0 0.801986 -0.446322 -0.027231 4 6 0 2.193051 -0.002283 0.005957 5 6 0 2.543753 1.422550 0.052785 6 1 0 3.617095 1.602657 0.101334 7 1 0 2.129475 1.904101 -0.848666 8 1 0 2.024862 1.908798 0.890076 9 6 0 3.262223 -1.003942 -0.018379 10 1 0 4.113979 -0.682405 -0.624948 11 1 0 3.635538 -1.033199 1.025147 12 1 0 2.920389 -2.007310 -0.276684 13 1 0 0.732150 -1.420733 0.473098 14 1 0 0.665818 -0.717529 -1.099531 15 1 0 -0.168056 1.479779 -0.152540 16 1 0 -0.271041 0.731161 1.444209 17 6 0 -2.750365 1.108878 0.204232 18 1 0 -3.744805 0.760057 -0.096890 19 1 0 -2.803829 1.411563 1.255979 20 1 0 -2.496378 1.986325 -0.399365 21 6 0 -2.098184 -1.255699 0.794489 22 1 0 -3.105446 -1.584044 0.511618 23 1 0 -1.412675 -2.086728 0.601407 24 1 0 -2.104081 -1.052233 1.870655 25 8 0 -1.610090 -0.317019 -1.407467 26 1 0 -2.434080 -0.757712 -1.675208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9710584 0.7641887 0.7038454 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.5774532158 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.34D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999963 0.008647 0.000152 0.000205 Ang= 0.99 deg. 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. 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. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 261. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1305 623. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 529. Iteration 1 A^-1*A deviation from orthogonality is 8.73D-15 for 1333 1305. Error on total polarization charges = 0.00745 SCF Done: E(RB3LYP) = -390.112175821 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027122 0.000222084 -0.000279683 2 6 0.000103933 0.000668304 -0.000214451 3 6 -0.000514479 -0.001006543 0.000173970 4 6 -0.000507552 0.000325958 0.000006510 5 6 -0.000090122 0.000240548 0.000199812 6 1 0.000013985 0.000002265 0.000073207 7 1 0.000099074 -0.000129663 0.000102062 8 1 0.000160169 -0.000135163 0.000059046 9 6 0.000432364 -0.001864542 -0.000779286 10 1 -0.000142217 0.000264844 0.000426897 11 1 0.000048760 0.000898468 0.000256471 12 1 0.000035109 0.000478644 0.000073948 13 1 0.000309929 -0.000084539 -0.000076540 14 1 -0.000004068 0.000175050 -0.000112143 15 1 -0.000035519 0.000008950 0.000038558 16 1 0.000267540 0.000094627 0.000095306 17 6 0.000122111 0.000139504 0.000042698 18 1 0.000005500 -0.000054132 -0.000092346 19 1 0.000033133 0.000005916 0.000032122 20 1 -0.000077238 0.000000791 -0.000038363 21 6 0.000198608 0.000225273 -0.000004565 22 1 -0.000004584 -0.000029059 -0.000029873 23 1 0.000054832 -0.000018160 0.000071435 24 1 -0.000072095 -0.000003311 0.000019988 25 8 -0.000283166 -0.000259573 -0.000710005 26 1 -0.000126884 -0.000166541 0.000665225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864542 RMS 0.000352650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849066 RMS 0.000222204 Search for a local minimum. Step number 19 out of a maximum of 138 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 17 18 19 DE= -1.52D-04 DEPred=-1.75D-04 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.9749D-01 7.6455D-01 Trust test= 8.70D-01 RLast= 2.55D-01 DXMaxT set to 5.97D-01 ITU= 1 1 -1 1 0 -1 1 0 -1 1 0 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00165 0.00227 0.00237 0.00241 0.00251 Eigenvalues --- 0.00325 0.00423 0.00501 0.02155 0.02844 Eigenvalues --- 0.03853 0.04138 0.04486 0.04819 0.05170 Eigenvalues --- 0.05432 0.05443 0.05555 0.05556 0.06108 Eigenvalues --- 0.06504 0.06705 0.06878 0.07406 0.08319 Eigenvalues --- 0.10576 0.12499 0.13755 0.15067 0.15342 Eigenvalues --- 0.15842 0.15925 0.15972 0.15992 0.16002 Eigenvalues --- 0.16038 0.16059 0.16186 0.16206 0.16321 Eigenvalues --- 0.16697 0.17268 0.18871 0.21315 0.23477 Eigenvalues --- 0.24771 0.25642 0.28149 0.28461 0.28529 Eigenvalues --- 0.28773 0.30514 0.31766 0.32611 0.33581 Eigenvalues --- 0.34145 0.34465 0.34686 0.34711 0.34790 Eigenvalues --- 0.34795 0.34811 0.34813 0.34816 0.34818 Eigenvalues --- 0.34827 0.34853 0.34889 0.35016 0.35411 Eigenvalues --- 0.36538 0.47286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 RFO step: Lambda=-6.54581427D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35218 -0.35218 Iteration 1 RMS(Cart)= 0.02089900 RMS(Int)= 0.00018882 Iteration 2 RMS(Cart)= 0.00023810 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91506 0.00033 -0.00160 0.00142 -0.00018 2.91488 R2 2.90117 -0.00007 -0.00008 -0.00042 -0.00050 2.90067 R3 2.90236 -0.00004 0.00004 -0.00021 -0.00017 2.90219 R4 2.72548 -0.00055 -0.00097 -0.00075 -0.00171 2.72376 R5 2.89314 -0.00010 0.00168 -0.00230 -0.00062 2.89252 R6 2.06877 0.00005 0.00019 -0.00020 -0.00000 2.06877 R7 2.07021 -0.00016 -0.00053 0.00011 -0.00042 2.06978 R8 2.76012 0.00043 -0.00047 0.00113 0.00066 2.76078 R9 2.07413 0.00030 -0.00050 0.00146 0.00096 2.07508 R10 2.10594 0.00018 -0.00020 0.00064 0.00044 2.10638 R11 2.77432 0.00010 0.00014 -0.00012 0.00002 2.77434 R12 2.76898 0.00034 -0.00144 0.00244 0.00100 2.76998 R13 2.05873 0.00007 0.00028 -0.00005 0.00023 2.05895 R14 2.08396 -0.00017 -0.00083 0.00018 -0.00065 2.08331 R15 2.07590 -0.00004 -0.00015 0.00026 0.00011 2.07601 R16 2.06733 0.00048 0.00109 0.00084 0.00194 2.06927 R17 2.09510 -0.00072 0.00050 -0.00307 -0.00257 2.09253 R18 2.06173 -0.00000 -0.00048 0.00034 -0.00014 2.06158 R19 2.07118 0.00008 0.00019 0.00009 0.00028 2.07146 R20 2.07065 -0.00002 -0.00006 -0.00000 -0.00006 2.07059 R21 2.06901 0.00003 0.00018 -0.00002 0.00016 2.06918 R22 2.07216 0.00002 -0.00014 -0.00001 -0.00015 2.07201 R23 2.06820 0.00007 0.00002 0.00011 0.00013 2.06834 R24 2.06972 0.00004 0.00045 -0.00008 0.00037 2.07009 R25 1.83688 -0.00069 0.00118 -0.00141 -0.00023 1.83666 A1 1.91066 0.00016 -0.00063 0.00125 0.00062 1.91128 A2 1.96445 -0.00025 0.00093 -0.00167 -0.00074 1.96371 A3 1.81958 0.00013 -0.00279 0.00127 -0.00152 1.81806 A4 1.92806 0.00010 -0.00061 0.00101 0.00039 1.92845 A5 1.91490 -0.00017 0.00261 -0.00125 0.00135 1.91625 A6 1.92317 0.00003 0.00049 -0.00063 -0.00014 1.92303 A7 1.95962 0.00015 0.00299 -0.00139 0.00160 1.96123 A8 1.87782 -0.00000 -0.00033 0.00144 0.00112 1.87894 A9 1.91111 0.00004 -0.00060 -0.00081 -0.00143 1.90968 A10 1.91279 0.00010 -0.00445 0.00410 -0.00035 1.91244 A11 1.92357 -0.00033 0.00135 -0.00297 -0.00163 1.92194 A12 1.87656 0.00005 0.00091 -0.00020 0.00072 1.87728 A13 2.08641 0.00085 0.00007 0.00441 0.00445 2.09086 A14 1.98307 -0.00005 -0.00195 0.00215 0.00019 1.98326 A15 1.89095 -0.00040 0.00436 -0.00328 0.00107 1.89202 A16 1.89667 -0.00043 -0.00329 -0.00023 -0.00354 1.89313 A17 1.78464 -0.00016 0.00025 -0.00068 -0.00045 1.78420 A18 1.78728 0.00008 0.00154 -0.00427 -0.00273 1.78455 A19 2.12150 0.00082 0.00056 0.00209 0.00265 2.12415 A20 2.07915 -0.00038 -0.00054 -0.00084 -0.00137 2.07777 A21 2.08251 -0.00044 -0.00001 -0.00128 -0.00129 2.08122 A22 1.97929 -0.00000 0.00027 0.00027 0.00053 1.97982 A23 1.88387 0.00005 0.00143 -0.00006 0.00136 1.88523 A24 1.91885 -0.00015 -0.00185 -0.00075 -0.00260 1.91625 A25 1.91172 -0.00003 0.00108 -0.00018 0.00090 1.91261 A26 1.93717 0.00001 -0.00178 0.00053 -0.00125 1.93592 A27 1.82586 0.00014 0.00105 0.00015 0.00121 1.82707 A28 1.95670 -0.00047 -0.00103 -0.00611 -0.00716 1.94954 A29 1.82152 0.00048 -0.00103 0.00940 0.00835 1.82987 A30 1.98667 0.00013 0.00098 -0.00017 0.00078 1.98745 A31 1.84156 -0.00032 -0.00288 -0.00182 -0.00469 1.83687 A32 1.96381 -0.00002 -0.00070 -0.00284 -0.00356 1.96024 A33 1.87976 0.00024 0.00467 0.00293 0.00755 1.88732 A34 1.92482 -0.00002 -0.00039 -0.00009 -0.00049 1.92433 A35 1.94216 -0.00007 0.00105 -0.00047 0.00058 1.94275 A36 1.92640 0.00013 0.00040 0.00031 0.00070 1.92710 A37 1.88321 0.00001 -0.00127 0.00037 -0.00090 1.88231 A38 1.89028 -0.00003 0.00026 -0.00001 0.00025 1.89053 A39 1.89557 -0.00002 -0.00009 -0.00009 -0.00019 1.89538 A40 1.91967 0.00008 -0.00107 0.00061 -0.00046 1.91921 A41 1.95019 0.00000 0.00073 0.00017 0.00089 1.95108 A42 1.93943 -0.00013 0.00056 -0.00099 -0.00042 1.93901 A43 1.87809 0.00001 -0.00034 0.00021 -0.00013 1.87796 A44 1.87985 0.00000 -0.00014 0.00016 0.00002 1.87987 A45 1.89418 0.00004 0.00022 -0.00013 0.00009 1.89427 A46 1.88360 -0.00012 0.00128 -0.00144 -0.00016 1.88344 D1 -2.97946 -0.00019 0.00010 -0.00750 -0.00740 -2.98686 D2 -0.87338 0.00001 -0.00380 -0.00229 -0.00610 -0.87948 D3 1.16113 0.00009 -0.00323 -0.00216 -0.00539 1.15574 D4 1.15236 -0.00027 0.00070 -0.00855 -0.00784 1.14451 D5 -3.02475 -0.00006 -0.00321 -0.00334 -0.00654 -3.03129 D6 -0.99024 0.00002 -0.00263 -0.00321 -0.00583 -0.99608 D7 -0.93178 -0.00025 0.00135 -0.00769 -0.00634 -0.93813 D8 1.17430 -0.00004 -0.00256 -0.00249 -0.00504 1.16925 D9 -3.07438 0.00004 -0.00198 -0.00235 -0.00434 -3.07872 D10 3.09979 0.00015 0.00032 0.00833 0.00865 3.10844 D11 -1.09410 0.00010 -0.00085 0.00844 0.00759 -1.08652 D12 1.01179 0.00011 -0.00001 0.00822 0.00821 1.02000 D13 -1.01066 0.00001 0.00064 0.00778 0.00842 -1.00224 D14 1.07863 -0.00003 -0.00053 0.00788 0.00735 1.08598 D15 -3.09866 -0.00003 0.00032 0.00766 0.00797 -3.09068 D16 1.11296 -0.00000 0.00258 0.00681 0.00939 1.12235 D17 -3.08093 -0.00005 0.00140 0.00691 0.00832 -3.07261 D18 -0.97504 -0.00004 0.00225 0.00669 0.00894 -0.96609 D19 3.12256 0.00001 0.00258 -0.00266 -0.00009 3.12248 D20 -1.07597 0.00008 0.00190 -0.00189 0.00001 -1.07595 D21 1.04257 0.00004 0.00308 -0.00263 0.00045 1.04302 D22 0.98094 -0.00010 0.00318 -0.00384 -0.00066 0.98028 D23 3.06559 -0.00003 0.00251 -0.00307 -0.00056 3.06504 D24 -1.09905 -0.00007 0.00369 -0.00381 -0.00012 -1.09917 D25 -1.13779 0.00003 -0.00001 -0.00251 -0.00252 -1.14031 D26 0.94686 0.00010 -0.00068 -0.00174 -0.00241 0.94445 D27 3.06540 0.00006 0.00050 -0.00248 -0.00198 3.06342 D28 3.02376 -0.00014 0.00098 -0.00243 -0.00145 3.02231 D29 -1.21468 0.00004 -0.00001 -0.00089 -0.00090 -1.21558 D30 0.91187 0.00007 0.00124 -0.00087 0.00038 0.91225 D31 2.93194 0.00006 0.00112 -0.00092 0.00020 2.93214 D32 -1.07352 0.00022 -0.00620 0.00579 -0.00041 -1.07394 D33 0.90007 0.00004 -0.00269 -0.00028 -0.00298 0.89709 D34 0.84616 -0.00009 0.00259 -0.00460 -0.00201 0.84416 D35 3.12388 0.00007 -0.00473 0.00210 -0.00262 3.12127 D36 -1.18571 -0.00011 -0.00123 -0.00396 -0.00519 -1.19090 D37 -1.21569 -0.00002 0.00337 -0.00507 -0.00170 -1.21739 D38 1.06203 0.00015 -0.00395 0.00164 -0.00231 1.05972 D39 3.03562 -0.00003 -0.00045 -0.00442 -0.00488 3.03075 D40 -0.29179 0.00024 0.00998 0.02036 0.03034 -0.26144 D41 2.85801 0.00029 0.00853 0.02348 0.03202 2.89002 D42 -2.60719 -0.00004 0.01649 0.01304 0.02953 -2.57766 D43 0.54260 0.00001 0.01505 0.01616 0.03120 0.57380 D44 1.79484 0.00008 0.01579 0.01814 0.03392 1.82877 D45 -1.33855 0.00013 0.01434 0.02126 0.03560 -1.30295 D46 3.11390 0.00002 -0.00178 0.01003 0.00826 3.12215 D47 -1.04805 0.00002 0.00076 0.00994 0.01071 -1.03734 D48 0.93380 0.00013 0.00183 0.00971 0.01153 0.94533 D49 -0.03591 -0.00002 -0.00033 0.00691 0.00658 -0.02933 D50 2.08533 -0.00002 0.00220 0.00682 0.00903 2.09435 D51 -2.21601 0.00009 0.00327 0.00659 0.00985 -2.20616 D52 2.47302 -0.00002 -0.03105 0.00216 -0.02888 2.44413 D53 -1.82560 -0.00034 -0.03550 0.00245 -0.03306 -1.85866 D54 0.21897 0.00032 -0.03001 0.01181 -0.01819 0.20078 D55 -0.66056 0.00002 -0.03247 0.00519 -0.02727 -0.68783 D56 1.32401 -0.00030 -0.03691 0.00549 -0.03145 1.29256 D57 -2.91461 0.00036 -0.03143 0.01484 -0.01658 -2.93119 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.086894 0.001800 NO RMS Displacement 0.020923 0.001200 NO Predicted change in Energy=-3.316532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023974 -0.062180 0.003126 2 6 0 -0.062197 -0.281729 1.529433 3 6 0 1.306794 -0.075062 2.182165 4 6 0 1.411038 0.018470 3.636378 5 6 0 0.231990 0.244256 4.481502 6 1 0 0.460994 0.271964 5.546354 7 1 0 -0.227700 1.199028 4.177408 8 1 0 -0.532245 -0.514434 4.264232 9 6 0 2.729610 -0.104421 4.264759 10 1 0 2.850763 0.601482 5.093050 11 1 0 2.727581 -1.107092 4.734650 12 1 0 3.560620 -0.061730 3.559241 13 1 0 2.075663 -0.771623 1.822389 14 1 0 1.708449 0.911156 1.852785 15 1 0 -0.780009 0.430191 1.949409 16 1 0 -0.433107 -1.289904 1.743092 17 6 0 -1.455327 -0.065741 -0.551265 18 1 0 -1.444583 0.123116 -1.630987 19 1 0 -1.944692 -1.031748 -0.384154 20 1 0 -2.052852 0.716118 -0.071055 21 6 0 0.835367 -1.109484 -0.720258 22 1 0 0.817682 -0.926327 -1.801170 23 1 0 1.879909 -1.072550 -0.395397 24 1 0 0.452530 -2.121195 -0.547424 25 8 0 0.555610 1.248556 -0.150334 26 1 0 0.706497 1.399553 -1.098518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542490 0.000000 3 C 2.553296 1.530655 0.000000 4 C 3.907210 2.588389 1.460942 0.000000 5 C 4.496140 3.012958 2.558148 1.468117 0.000000 6 H 5.574427 4.088516 3.486198 2.148221 1.089551 7 H 4.365407 3.038388 2.821165 2.090907 1.102441 8 H 4.315079 2.784641 2.812493 2.110578 1.098577 9 C 5.074005 3.912497 2.522393 1.465810 2.531139 10 H 5.883188 4.686658 3.363749 2.129462 2.712854 11 H 5.572273 4.328684 3.098210 2.050946 2.849246 12 H 5.049284 4.158523 2.641258 2.152460 3.467560 13 H 2.867317 2.212750 1.098087 2.087230 3.391463 14 H 2.714758 2.159333 1.114649 2.016568 3.087854 15 H 2.145236 1.094744 2.159677 2.795723 2.733167 16 H 2.168450 1.095281 2.166998 2.949110 3.208565 17 C 1.534970 2.513318 3.886006 5.075382 5.317131 18 H 2.173198 3.473204 4.706323 5.992550 6.339408 19 H 2.186139 2.787137 4.251282 5.341213 5.480943 20 H 2.174304 2.742256 4.121916 5.121553 5.115558 21 C 1.535772 2.559669 3.117102 4.536954 5.408787 22 H 2.170395 3.504655 4.102540 5.550823 6.417574 23 H 2.191903 2.846426 2.822635 4.203020 5.313545 24 H 2.183965 2.821686 3.516686 4.795947 5.561842 25 O 1.441352 2.354798 2.785101 4.072352 4.750500 26 H 1.970753 3.213055 3.646604 4.982269 5.718084 6 7 8 9 10 6 H 0.000000 7 H 1.791022 0.000000 8 H 1.802438 1.742480 0.000000 9 C 2.632636 3.233001 3.287524 0.000000 10 H 2.454600 3.266863 3.657452 1.095009 0.000000 11 H 2.774541 3.789775 3.346491 1.107317 1.750100 12 H 3.696978 4.040174 4.177738 1.090942 1.815577 13 H 4.190960 3.838627 3.581889 2.614952 3.630898 14 H 3.950591 3.038983 3.587213 2.809232 3.449652 15 H 3.808299 2.420771 2.512391 4.238406 4.805656 16 H 4.207572 3.487531 2.639571 4.215087 5.058001 17 C 6.400570 5.046490 4.923660 6.380383 7.130631 18 H 7.427490 6.031239 5.999370 7.227412 7.993217 19 H 6.531303 5.360249 4.885705 6.657434 7.460804 20 H 6.170250 4.649067 4.756177 6.507266 7.122259 21 C 6.427984 5.517832 5.202844 5.426666 6.386218 22 H 7.453136 6.430657 6.227444 6.412994 7.348326 23 H 6.255034 5.523824 5.276564 4.834906 5.819622 24 H 6.546863 5.814691 5.167543 5.692941 6.706672 25 O 5.780566 4.398338 4.876470 5.103907 5.760166 26 H 6.744335 5.361747 5.827257 5.926185 6.600781 11 12 13 14 15 11 H 0.000000 12 H 1.779979 0.000000 13 H 3.003132 2.392843 0.000000 14 H 3.662936 2.699821 1.722647 0.000000 15 H 4.735398 4.655599 3.100863 2.536354 0.000000 16 H 4.355777 4.555948 2.562973 3.072940 1.766815 17 C 6.820706 6.485059 4.312817 4.091853 2.637305 18 H 7.709845 7.212814 5.011836 4.764377 3.654476 19 H 6.930942 6.841034 4.593446 4.703638 2.989861 20 H 7.019362 6.730168 4.779450 4.229254 2.405028 21 C 5.773777 5.180627 2.849129 3.386119 3.479534 22 H 6.811559 6.083193 3.838832 4.185832 4.296464 23 H 5.199724 4.414262 2.246654 3.003133 3.851170 24 H 5.839912 5.546739 3.173629 4.066139 3.776625 25 O 5.842055 4.950543 3.206761 2.335671 2.619642 26 H 6.662875 5.654739 3.888485 3.154779 3.526929 16 17 18 19 20 16 H 0.000000 17 C 2.794205 0.000000 18 H 3.795276 1.096167 0.000000 19 H 2.622347 1.095707 1.771558 0.000000 20 H 3.152591 1.094962 1.776241 1.778980 0.000000 21 C 2.776629 2.522942 2.747163 2.801381 3.477944 22 H 3.776036 2.733027 2.499627 3.106406 3.732410 23 H 3.157597 3.487371 3.742799 3.824835 4.332568 24 H 2.592655 2.804429 3.132104 2.638223 3.814998 25 O 3.317589 2.435568 2.731249 3.392045 2.663428 26 H 4.075122 2.668343 2.557334 3.667471 3.022709 21 22 23 24 25 21 C 0.000000 22 H 1.096462 0.000000 23 H 1.094517 1.768023 0.000000 24 H 1.095443 1.770007 1.777690 0.000000 25 O 2.442013 2.743001 2.683534 3.394632 0.000000 26 H 2.540660 2.432241 2.825344 3.572656 0.971916 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713405 -0.001316 -0.005812 2 6 0 -0.314091 0.538538 0.354399 3 6 0 0.801381 -0.443035 -0.013216 4 6 0 2.193774 -0.001365 0.009614 5 6 0 2.551103 1.421812 0.057057 6 1 0 3.625856 1.597918 0.088887 7 1 0 2.122725 1.910779 -0.833325 8 1 0 2.049368 1.903186 0.907594 9 6 0 3.259980 -1.006538 -0.028214 10 1 0 4.091792 -0.690629 -0.666441 11 1 0 3.671427 -1.022467 0.999701 12 1 0 2.910956 -2.011494 -0.269879 13 1 0 0.732749 -1.404472 0.512830 14 1 0 0.667167 -0.745746 -1.077545 15 1 0 -0.170338 1.477601 -0.189624 16 1 0 -0.276671 0.767677 1.424790 17 6 0 -2.755428 1.110116 0.181376 18 1 0 -3.750487 0.749349 -0.103733 19 1 0 -2.803822 1.438860 1.225483 20 1 0 -2.509717 1.973553 -0.445556 21 6 0 -2.095340 -1.240503 0.817071 22 1 0 -3.102104 -1.576728 0.542101 23 1 0 -1.408167 -2.073711 0.639518 24 1 0 -2.100344 -1.015694 1.889187 25 8 0 -1.610675 -0.343909 -1.402083 26 1 0 -2.432833 -0.792960 -1.660984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9720687 0.7632136 0.7030471 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4835836115 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.34D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 0.006143 -0.000252 -0.000000 Ang= 0.70 deg. 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. 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. Inv3: Mode=1 IEnd= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1474 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1719. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-14 for 1331 1304. Error on total polarization charges = 0.00745 SCF Done: E(RB3LYP) = -390.112212906 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257209 0.000044588 0.000301980 2 6 0.000196849 0.000057102 0.000382847 3 6 -0.000504600 -0.000212350 0.000159967 4 6 -0.000460192 -0.000012077 -0.000184447 5 6 0.000213079 0.000325654 0.000126068 6 1 0.000028448 -0.000037657 -0.000023021 7 1 -0.000070360 -0.000115720 0.000043843 8 1 -0.000048865 -0.000125033 -0.000133282 9 6 0.000485466 -0.000928322 -0.000393555 10 1 -0.000104933 0.000124042 0.000176048 11 1 0.000026090 0.000429706 0.000152857 12 1 -0.000058072 0.000198351 0.000106211 13 1 0.000319036 -0.000030433 -0.000040871 14 1 0.000011570 -0.000023091 -0.000175440 15 1 -0.000150242 0.000008814 0.000004085 16 1 -0.000039659 -0.000011887 0.000183468 17 6 0.000033737 0.000187357 -0.000184164 18 1 -0.000043641 0.000048417 -0.000013197 19 1 0.000079735 -0.000045865 0.000077437 20 1 0.000016224 -0.000040009 -0.000002512 21 6 0.000040240 -0.000015227 -0.000073298 22 1 0.000008032 -0.000062011 -0.000075044 23 1 -0.000025823 0.000020339 0.000098825 24 1 0.000015353 0.000061153 -0.000046799 25 8 -0.000150052 0.000219266 -0.000996711 26 1 -0.000074629 -0.000065108 0.000528704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996711 RMS 0.000237229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534749 RMS 0.000132813 Search for a local minimum. Step number 20 out of a maximum of 138 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 17 18 19 20 DE= -3.71D-05 DEPred=-3.32D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.0049D+00 3.3399D-01 Trust test= 1.12D+00 RLast= 1.11D-01 DXMaxT set to 5.97D-01 ITU= 1 1 1 -1 1 0 -1 1 0 -1 1 0 1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00123 0.00222 0.00235 0.00245 0.00260 Eigenvalues --- 0.00316 0.00434 0.00477 0.02149 0.02818 Eigenvalues --- 0.03832 0.04082 0.04484 0.04805 0.05000 Eigenvalues --- 0.05398 0.05445 0.05552 0.05565 0.05886 Eigenvalues --- 0.06542 0.06727 0.06881 0.07389 0.08316 Eigenvalues --- 0.10616 0.12528 0.13709 0.14822 0.15325 Eigenvalues --- 0.15843 0.15876 0.15979 0.15989 0.16007 Eigenvalues --- 0.16046 0.16098 0.16169 0.16247 0.16340 Eigenvalues --- 0.16727 0.17356 0.18502 0.21119 0.24143 Eigenvalues --- 0.24686 0.25959 0.28289 0.28454 0.28620 Eigenvalues --- 0.28765 0.30706 0.31693 0.32902 0.33640 Eigenvalues --- 0.34180 0.34392 0.34630 0.34734 0.34791 Eigenvalues --- 0.34796 0.34811 0.34813 0.34817 0.34821 Eigenvalues --- 0.34828 0.34862 0.34911 0.34980 0.36062 Eigenvalues --- 0.38101 0.47868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 RFO step: Lambda=-3.39887814D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43640 -0.17002 -0.26638 Iteration 1 RMS(Cart)= 0.01819218 RMS(Int)= 0.00021367 Iteration 2 RMS(Cart)= 0.00023569 RMS(Int)= 0.00001297 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91488 0.00044 -0.00128 0.00197 0.00068 2.91557 R2 2.90067 -0.00004 -0.00028 -0.00020 -0.00048 2.90019 R3 2.90219 0.00007 -0.00004 0.00026 0.00022 2.90241 R4 2.72376 0.00010 -0.00148 0.00095 -0.00053 2.72323 R5 2.89252 -0.00029 0.00100 -0.00212 -0.00112 2.89140 R6 2.06877 0.00011 0.00015 0.00009 0.00024 2.06900 R7 2.06978 0.00006 -0.00059 0.00054 -0.00005 2.06974 R8 2.76078 -0.00013 -0.00007 -0.00076 -0.00083 2.75995 R9 2.07508 0.00026 0.00004 0.00112 0.00116 2.07624 R10 2.10638 0.00003 0.00004 0.00035 0.00039 2.10677 R11 2.77434 -0.00008 0.00011 -0.00056 -0.00044 2.77390 R12 2.76998 0.00034 -0.00065 0.00188 0.00123 2.77121 R13 2.05895 -0.00002 0.00031 -0.00024 0.00007 2.05902 R14 2.08331 -0.00008 -0.00091 0.00025 -0.00066 2.08266 R15 2.07601 0.00014 -0.00006 0.00064 0.00058 2.07659 R16 2.06927 0.00020 0.00167 0.00033 0.00200 2.07127 R17 2.09253 -0.00032 -0.00074 -0.00173 -0.00247 2.09005 R18 2.06158 -0.00011 -0.00043 -0.00010 -0.00053 2.06105 R19 2.07146 0.00002 0.00026 -0.00007 0.00019 2.07165 R20 2.07059 0.00001 -0.00007 0.00011 0.00003 2.07062 R21 2.06918 -0.00004 0.00021 -0.00019 0.00002 2.06920 R22 2.07201 0.00006 -0.00017 0.00016 -0.00001 2.07200 R23 2.06834 0.00000 0.00007 -0.00008 -0.00001 2.06833 R24 2.07009 -0.00006 0.00050 -0.00036 0.00015 2.07023 R25 1.83666 -0.00053 0.00080 -0.00131 -0.00051 1.83614 A1 1.91128 0.00001 -0.00021 0.00013 -0.00008 1.91121 A2 1.96371 -0.00018 0.00038 -0.00043 -0.00005 1.96366 A3 1.81806 0.00030 -0.00277 0.00348 0.00071 1.81877 A4 1.92845 0.00013 -0.00029 0.00017 -0.00012 1.92832 A5 1.91625 -0.00024 0.00256 -0.00284 -0.00028 1.91597 A6 1.92303 -0.00002 0.00031 -0.00045 -0.00014 1.92288 A7 1.96123 -0.00019 0.00296 -0.00206 0.00090 1.96213 A8 1.87894 0.00001 0.00024 -0.00016 0.00009 1.87904 A9 1.90968 0.00017 -0.00108 0.00082 -0.00027 1.90941 A10 1.91244 0.00019 -0.00352 0.00359 0.00007 1.91251 A11 1.92194 -0.00009 0.00032 -0.00064 -0.00033 1.92161 A12 1.87728 -0.00008 0.00100 -0.00152 -0.00052 1.87676 A13 2.09086 0.00006 0.00199 0.00087 0.00284 2.09370 A14 1.98326 0.00017 -0.00139 0.00213 0.00074 1.98400 A15 1.89202 -0.00016 0.00376 -0.00200 0.00175 1.89378 A16 1.89313 -0.00016 -0.00403 0.00012 -0.00392 1.88921 A17 1.78420 0.00014 -0.00000 0.00131 0.00127 1.78547 A18 1.78455 -0.00007 -0.00003 -0.00340 -0.00342 1.78113 A19 2.12415 0.00011 0.00158 -0.00017 0.00140 2.12555 A20 2.07777 -0.00004 -0.00101 0.00073 -0.00028 2.07749 A21 2.08122 -0.00007 -0.00057 -0.00057 -0.00114 2.08008 A22 1.97982 -0.00003 0.00044 0.00008 0.00051 1.98033 A23 1.88523 0.00017 0.00167 0.00084 0.00251 1.88774 A24 1.91625 -0.00019 -0.00253 -0.00110 -0.00363 1.91262 A25 1.91261 -0.00000 0.00121 0.00035 0.00154 1.91416 A26 1.93592 0.00008 -0.00189 0.00098 -0.00092 1.93500 A27 1.82707 -0.00003 0.00132 -0.00125 0.00008 1.82715 A28 1.94954 -0.00029 -0.00391 -0.00404 -0.00797 1.94157 A29 1.82987 0.00026 0.00286 0.00560 0.00843 1.83829 A30 1.98745 0.00010 0.00108 -0.00001 0.00101 1.98846 A31 1.83687 -0.00016 -0.00422 -0.00095 -0.00517 1.83170 A32 1.96024 0.00001 -0.00208 -0.00128 -0.00340 1.95684 A33 1.88732 0.00010 0.00682 0.00138 0.00813 1.89544 A34 1.92433 0.00009 -0.00051 0.00092 0.00041 1.92474 A35 1.94275 -0.00017 0.00105 -0.00122 -0.00017 1.94258 A36 1.92710 0.00000 0.00061 -0.00066 -0.00005 1.92705 A37 1.88231 0.00006 -0.00135 0.00121 -0.00015 1.88216 A38 1.89053 -0.00003 0.00031 -0.00017 0.00014 1.89066 A39 1.89538 0.00005 -0.00015 -0.00002 -0.00018 1.89521 A40 1.91921 0.00013 -0.00101 0.00119 0.00018 1.91938 A41 1.95108 -0.00013 0.00094 -0.00094 -0.00000 1.95108 A42 1.93901 0.00001 0.00024 -0.00009 0.00015 1.93916 A43 1.87796 0.00003 -0.00032 0.00031 -0.00000 1.87796 A44 1.87987 -0.00007 -0.00009 -0.00024 -0.00034 1.87953 A45 1.89427 0.00003 0.00020 -0.00021 -0.00001 1.89426 A46 1.88344 0.00004 0.00090 -0.00066 0.00023 1.88368 D1 -2.98686 -0.00008 -0.00315 -0.00390 -0.00705 -2.99391 D2 -0.87948 0.00005 -0.00554 -0.00080 -0.00634 -0.88582 D3 1.15574 0.00005 -0.00479 -0.00225 -0.00705 1.14869 D4 1.14451 -0.00013 -0.00289 -0.00391 -0.00680 1.13771 D5 -3.03129 -0.00000 -0.00528 -0.00081 -0.00609 -3.03738 D6 -0.99608 -0.00000 -0.00453 -0.00226 -0.00680 -1.00287 D7 -0.93813 -0.00020 -0.00175 -0.00529 -0.00704 -0.94517 D8 1.16925 -0.00007 -0.00414 -0.00219 -0.00633 1.16292 D9 -3.07872 -0.00007 -0.00339 -0.00364 -0.00704 -3.08575 D10 3.10844 0.00011 0.00402 -0.00535 -0.00133 3.10711 D11 -1.08652 0.00014 0.00267 -0.00402 -0.00135 -1.08787 D12 1.02000 0.00009 0.00358 -0.00530 -0.00173 1.01828 D13 -1.00224 -0.00002 0.00416 -0.00569 -0.00153 -1.00378 D14 1.08598 0.00001 0.00281 -0.00436 -0.00156 1.08443 D15 -3.09068 -0.00004 0.00372 -0.00565 -0.00193 -3.09261 D16 1.12235 -0.00012 0.00604 -0.00802 -0.00198 1.12037 D17 -3.07261 -0.00010 0.00469 -0.00669 -0.00200 -3.07461 D18 -0.96609 -0.00014 0.00560 -0.00798 -0.00237 -0.96847 D19 3.12248 -0.00009 0.00191 -0.00118 0.00074 3.12321 D20 -1.07595 -0.00005 0.00145 -0.00060 0.00085 -1.07510 D21 1.04302 -0.00009 0.00253 -0.00158 0.00095 1.04397 D22 0.98028 -0.00007 0.00212 -0.00116 0.00096 0.98124 D23 3.06504 -0.00003 0.00166 -0.00058 0.00108 3.06611 D24 -1.09917 -0.00008 0.00274 -0.00156 0.00117 -1.09800 D25 -1.14031 0.00016 -0.00110 0.00259 0.00149 -1.13882 D26 0.94445 0.00021 -0.00157 0.00317 0.00161 0.94606 D27 3.06342 0.00016 -0.00049 0.00219 0.00170 3.06512 D28 3.02231 -0.00004 0.00011 -0.00371 -0.00360 3.01871 D29 -1.21558 0.00002 -0.00040 -0.00303 -0.00344 -1.21903 D30 0.91225 0.00001 0.00110 -0.00498 -0.00388 0.90837 D31 2.93214 0.00006 0.00094 -0.00071 0.00023 2.93237 D32 -1.07394 0.00005 -0.00487 0.00280 -0.00207 -1.07601 D33 0.89709 -0.00004 -0.00334 -0.00141 -0.00477 0.89232 D34 0.84416 0.00003 0.00109 -0.00162 -0.00052 0.84363 D35 3.12127 0.00003 -0.00472 0.00189 -0.00282 3.11844 D36 -1.19090 -0.00006 -0.00319 -0.00232 -0.00552 -1.19641 D37 -1.21739 0.00007 0.00181 -0.00155 0.00026 -1.21712 D38 1.05972 0.00007 -0.00400 0.00196 -0.00204 1.05769 D39 3.03075 -0.00002 -0.00247 -0.00225 -0.00473 3.02602 D40 -0.26144 0.00010 0.02079 0.00431 0.02510 -0.23635 D41 2.89002 0.00010 0.02042 0.00610 0.02653 2.91655 D42 -2.57766 -0.00004 0.02536 0.00010 0.02546 -2.55220 D43 0.57380 -0.00003 0.02500 0.00189 0.02689 0.60070 D44 1.82877 0.00003 0.02675 0.00326 0.03001 1.85878 D45 -1.30295 0.00003 0.02638 0.00506 0.03144 -1.27151 D46 3.12215 -0.00005 0.00226 -0.00489 -0.00263 3.11953 D47 -1.03734 0.00005 0.00525 -0.00380 0.00145 -1.03589 D48 0.94533 0.00001 0.00642 -0.00539 0.00102 0.94635 D49 -0.02933 -0.00006 0.00262 -0.00668 -0.00406 -0.03339 D50 2.09435 0.00005 0.00561 -0.00559 0.00002 2.09438 D51 -2.20616 -0.00000 0.00678 -0.00718 -0.00041 -2.20657 D52 2.44413 -0.00001 -0.03609 -0.00090 -0.03697 2.40716 D53 -1.85866 -0.00019 -0.04128 -0.00081 -0.04212 -1.90078 D54 0.20078 0.00015 -0.03064 0.00447 -0.02615 0.17462 D55 -0.68783 -0.00000 -0.03646 0.00085 -0.03559 -0.72342 D56 1.29256 -0.00018 -0.04164 0.00094 -0.04074 1.25182 D57 -2.93119 0.00015 -0.03101 0.00621 -0.02477 -2.95596 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.082816 0.001800 NO RMS Displacement 0.018215 0.001200 NO Predicted change in Energy=-1.670130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024055 -0.058385 0.001347 2 6 0 -0.066256 -0.274398 1.528419 3 6 0 1.303368 -0.082741 2.183008 4 6 0 1.410195 0.012403 3.636486 5 6 0 0.231919 0.222801 4.486237 6 1 0 0.463959 0.250990 5.550458 7 1 0 -0.244040 1.170093 4.185053 8 1 0 -0.520613 -0.548219 4.269979 9 6 0 2.732892 -0.091327 4.261161 10 1 0 2.851797 0.645307 5.064032 11 1 0 2.739184 -1.072713 4.771157 12 1 0 3.560720 -0.062669 3.551635 13 1 0 2.065049 -0.790383 1.827727 14 1 0 1.721092 0.895656 1.849620 15 1 0 -0.776706 0.446267 1.946322 16 1 0 -0.449124 -1.277766 1.743483 17 6 0 -1.454142 -0.056484 -0.555605 18 1 0 -1.441049 0.131241 -1.635602 19 1 0 -1.947721 -1.020347 -0.388385 20 1 0 -2.049335 0.728116 -0.076951 21 6 0 0.831543 -1.111642 -0.718066 22 1 0 0.817563 -0.930556 -1.799375 23 1 0 1.875446 -1.079709 -0.390649 24 1 0 0.442905 -2.121106 -0.544554 25 8 0 0.561799 1.248921 -0.154881 26 1 0 0.718022 1.395322 -1.102644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542851 0.000000 3 C 2.553877 1.530062 0.000000 4 C 3.908493 2.589616 1.460501 0.000000 5 C 4.500980 3.014101 2.558558 1.467882 0.000000 6 H 5.579113 4.090717 3.486503 2.148389 1.089589 7 H 4.365884 3.029169 2.823517 2.092287 1.102094 8 H 4.325243 2.792413 2.810520 2.107992 1.098883 9 C 5.074234 3.916201 2.522367 1.466461 2.530653 10 H 5.864851 4.675623 3.350818 2.125246 2.715901 11 H 5.604947 4.361554 3.120918 2.056980 2.836532 12 H 5.045312 4.158508 2.639921 2.153507 3.469278 13 H 2.869814 2.213207 1.098699 2.084444 3.384462 14 H 2.715114 2.160280 1.114856 2.017346 3.101955 15 H 2.145713 1.094869 2.159300 2.797755 2.741976 16 H 2.168550 1.095258 2.166216 2.950434 3.199722 17 C 1.534715 2.513338 3.886458 5.077677 5.323624 18 H 2.173346 3.473561 4.707377 5.994883 6.346977 19 H 2.185807 2.787559 4.249793 5.342449 5.482535 20 H 2.174046 2.741322 4.123775 5.125447 5.126612 21 C 1.535888 2.560022 3.114079 4.534362 5.406020 22 H 2.170623 3.505124 4.100509 5.548781 6.417331 23 H 2.192001 2.846323 2.818675 4.198450 5.308647 24 H 2.184234 2.822551 3.512111 4.792557 5.554032 25 O 1.441069 2.355515 2.790873 4.077158 4.764632 26 H 1.970466 3.213339 3.650042 4.985070 5.731203 6 7 8 9 10 6 H 0.000000 7 H 1.791744 0.000000 8 H 1.802150 1.742498 0.000000 9 C 2.632019 3.234053 3.285442 0.000000 10 H 2.468576 3.260708 3.664447 1.096070 0.000000 11 H 2.745205 3.778005 3.339543 1.106009 1.746439 12 H 3.699135 4.049336 4.172416 1.090663 1.814151 13 H 4.184097 3.838273 3.564952 2.618453 3.626823 14 H 3.961336 3.064524 3.601133 2.795247 3.416667 15 H 3.816698 2.412379 2.540466 4.238487 4.788086 16 H 4.202842 3.463428 2.630690 4.227478 5.061653 17 C 6.407625 5.044073 4.939589 6.382296 7.114347 18 H 7.435244 6.032583 6.015377 7.227941 7.973574 19 H 6.534704 5.349475 4.894885 6.662544 7.452424 20 H 6.181588 4.649635 4.781404 6.508487 7.103355 21 C 6.425440 5.513961 5.198689 5.426682 6.371887 22 H 7.452593 6.430638 6.226874 6.411154 7.329925 23 H 6.249785 5.521854 5.267356 4.832334 5.803661 24 H 6.540371 5.802850 5.155780 5.697275 6.701644 25 O 5.792783 4.414818 4.897011 5.100131 5.731098 26 H 6.755576 5.379221 5.846079 5.919479 6.568364 11 12 13 14 15 11 H 0.000000 12 H 1.783912 0.000000 13 H 3.032812 2.395508 0.000000 14 H 3.666929 2.683183 1.720904 0.000000 15 H 4.759042 4.652882 3.101441 2.539744 0.000000 16 H 4.401609 4.563411 2.562363 3.073250 1.766563 17 C 6.855005 6.482152 4.313187 4.095582 2.640325 18 H 7.744057 7.208517 5.013657 4.767624 3.656606 19 H 6.970702 6.839870 4.589810 4.705308 2.995511 20 H 7.048195 6.727904 4.781400 4.237437 2.406794 21 C 5.811384 5.174853 2.847070 3.378395 3.480302 22 H 6.847242 6.075479 3.838195 4.179304 4.297392 23 H 5.233578 4.406373 2.245184 2.990769 3.850188 24 H 5.884625 5.544069 3.167000 4.057916 3.779327 25 O 5.864882 4.944902 3.217025 2.342388 2.617423 26 H 6.684147 5.645262 3.896005 3.157796 3.525777 16 17 18 19 20 16 H 0.000000 17 C 2.790591 0.000000 18 H 3.793077 1.096269 0.000000 19 H 2.618572 1.095725 1.771559 0.000000 20 H 3.146144 1.094971 1.776419 1.778887 0.000000 21 C 2.779735 2.522718 2.747964 2.800237 3.477815 22 H 3.778478 2.733425 2.501113 3.105761 3.733235 23 H 3.161862 3.487171 3.743721 3.823628 4.332499 24 H 2.596546 2.803850 3.132529 2.636504 3.814181 25 O 3.318117 2.434888 2.730044 3.391429 2.663706 26 H 4.075300 2.669324 2.558033 3.667670 3.025801 21 22 23 24 25 21 C 0.000000 22 H 1.096457 0.000000 23 H 1.094512 1.768014 0.000000 24 H 1.095520 1.769846 1.777743 0.000000 25 O 2.441760 2.742243 2.683984 3.394563 0.000000 26 H 2.538829 2.430031 2.823534 3.571053 0.971644 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714435 -0.001049 -0.007464 2 6 0 -0.315330 0.547192 0.342290 3 6 0 0.801310 -0.440688 -0.001655 4 6 0 2.194007 -0.001079 0.012537 5 6 0 2.555534 1.420798 0.059887 6 1 0 3.630860 1.594361 0.087372 7 1 0 2.122440 1.914975 -0.824890 8 1 0 2.059904 1.898569 0.916408 9 6 0 3.258742 -1.008299 -0.035974 10 1 0 4.065901 -0.700774 -0.710726 11 1 0 3.712449 -1.002893 0.972677 12 1 0 2.904232 -2.016739 -0.252576 13 1 0 0.734749 -1.390259 0.547002 14 1 0 0.667645 -0.772160 -1.057668 15 1 0 -0.171413 1.474503 -0.221732 16 1 0 -0.279424 0.799924 1.407384 17 6 0 -2.758062 1.111119 0.163638 18 1 0 -3.752908 0.744859 -0.115542 19 1 0 -2.806432 1.455138 1.202832 20 1 0 -2.513802 1.965688 -0.475902 21 6 0 -2.092971 -1.227689 0.835755 22 1 0 -3.099147 -1.570753 0.567175 23 1 0 -1.403963 -2.062060 0.671291 24 1 0 -2.097956 -0.985624 1.904185 25 8 0 -1.613963 -0.365693 -1.398011 26 1 0 -2.434200 -0.823040 -1.647283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9723925 0.7624588 0.7024929 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4050833672 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.35D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.005165 -0.000311 -0.000005 Ang= 0.59 deg. 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. 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. Inv3: Mode=1 IEnd= 9082800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1736. Iteration 1 A*A^-1 deviation from orthogonality is 1.23D-15 for 547 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1736. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-14 for 1327 1298. Error on total polarization charges = 0.00745 SCF Done: E(RB3LYP) = -390.112225782 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277277 -0.000122933 0.000318288 2 6 0.000175012 -0.000098046 0.000453014 3 6 -0.000185154 0.000289263 -0.000164658 4 6 -0.000205076 -0.000046616 0.000031591 5 6 0.000195149 -0.000074999 0.000082516 6 1 0.000033631 0.000075083 -0.000044536 7 1 -0.000084437 -0.000000761 -0.000011101 8 1 -0.000147719 0.000018073 -0.000067154 9 6 0.000264963 -0.000199208 -0.000059765 10 1 -0.000088684 0.000031550 -0.000030786 11 1 0.000052645 -0.000001574 0.000041284 12 1 -0.000042938 0.000028637 0.000104374 13 1 0.000178396 -0.000017596 -0.000051964 14 1 -0.000064811 -0.000192789 -0.000201084 15 1 -0.000136071 0.000001946 -0.000053367 16 1 -0.000122981 -0.000076799 0.000090778 17 6 -0.000117453 0.000127797 -0.000205801 18 1 -0.000013132 0.000067017 0.000059530 19 1 0.000061951 -0.000042031 0.000076176 20 1 0.000009178 -0.000021021 -0.000029775 21 6 -0.000012754 -0.000084691 -0.000026526 22 1 -0.000002716 -0.000026434 -0.000060598 23 1 -0.000012197 0.000023621 0.000075724 24 1 0.000047799 0.000101435 -0.000030946 25 8 -0.000001011 0.000308322 -0.000576282 26 1 -0.000058868 -0.000067244 0.000281067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576282 RMS 0.000146360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396324 RMS 0.000096453 Search for a local minimum. Step number 21 out of a maximum of 138 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 17 18 19 20 21 DE= -1.29D-05 DEPred=-1.67D-05 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.0049D+00 3.4067D-01 Trust test= 7.71D-01 RLast= 1.14D-01 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 -1 1 0 -1 1 0 -1 1 0 1 1 -1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00135 0.00217 0.00235 0.00260 0.00266 Eigenvalues --- 0.00310 0.00435 0.00480 0.02133 0.02820 Eigenvalues --- 0.03844 0.04018 0.04469 0.04768 0.04976 Eigenvalues --- 0.05405 0.05444 0.05553 0.05569 0.05977 Eigenvalues --- 0.06564 0.06724 0.06842 0.07315 0.08384 Eigenvalues --- 0.10695 0.12476 0.13551 0.14697 0.15298 Eigenvalues --- 0.15855 0.15886 0.15981 0.15999 0.16022 Eigenvalues --- 0.16043 0.16117 0.16178 0.16257 0.16400 Eigenvalues --- 0.16701 0.17328 0.18285 0.21047 0.24011 Eigenvalues --- 0.24661 0.26094 0.28170 0.28463 0.28617 Eigenvalues --- 0.28825 0.30512 0.31677 0.33128 0.33552 Eigenvalues --- 0.34153 0.34353 0.34605 0.34741 0.34787 Eigenvalues --- 0.34802 0.34811 0.34813 0.34817 0.34828 Eigenvalues --- 0.34845 0.34858 0.34895 0.34970 0.35806 Eigenvalues --- 0.38048 0.46770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 RFO step: Lambda=-8.20248455D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79254 0.40365 -0.13300 -0.06319 Iteration 1 RMS(Cart)= 0.00592812 RMS(Int)= 0.00001310 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91557 0.00017 -0.00046 0.00096 0.00049 2.91606 R2 2.90019 0.00009 -0.00001 0.00017 0.00016 2.90035 R3 2.90241 0.00002 -0.00007 0.00020 0.00013 2.90253 R4 2.72323 0.00023 -0.00040 0.00070 0.00030 2.72352 R5 2.89140 -0.00027 0.00041 -0.00101 -0.00060 2.89080 R6 2.06900 0.00007 -0.00001 0.00011 0.00010 2.06910 R7 2.06974 0.00013 -0.00017 0.00039 0.00022 2.06996 R8 2.75995 0.00004 0.00022 -0.00029 -0.00007 2.75988 R9 2.07624 0.00015 -0.00014 0.00048 0.00033 2.07657 R10 2.10677 -0.00013 -0.00003 0.00010 0.00007 2.10684 R11 2.77390 -0.00001 0.00012 -0.00009 0.00003 2.77393 R12 2.77121 0.00020 -0.00032 0.00099 0.00067 2.77188 R13 2.05902 -0.00004 0.00008 -0.00013 -0.00005 2.05897 R14 2.08266 0.00004 -0.00014 0.00015 0.00001 2.08267 R15 2.07659 0.00010 -0.00013 0.00030 0.00017 2.07676 R16 2.07127 -0.00001 0.00016 0.00017 0.00033 2.07160 R17 2.09005 0.00002 0.00010 -0.00069 -0.00059 2.08947 R18 2.06105 -0.00010 -0.00001 -0.00017 -0.00017 2.06088 R19 2.07165 -0.00005 0.00005 -0.00012 -0.00008 2.07157 R20 2.07062 0.00002 -0.00003 0.00007 0.00004 2.07066 R21 2.06920 -0.00003 0.00006 -0.00010 -0.00004 2.06915 R22 2.07200 0.00006 -0.00005 0.00012 0.00007 2.07207 R23 2.06833 0.00001 0.00003 -0.00004 -0.00001 2.06832 R24 2.07023 -0.00012 0.00012 -0.00029 -0.00017 2.07006 R25 1.83614 -0.00029 0.00027 -0.00087 -0.00059 1.83555 A1 1.91121 -0.00000 0.00002 0.00005 0.00007 1.91128 A2 1.96366 -0.00011 0.00003 0.00003 0.00006 1.96372 A3 1.81877 0.00019 -0.00094 0.00179 0.00085 1.81962 A4 1.92832 0.00011 -0.00001 0.00017 0.00016 1.92848 A5 1.91597 -0.00016 0.00079 -0.00170 -0.00091 1.91506 A6 1.92288 -0.00003 0.00009 -0.00033 -0.00024 1.92264 A7 1.96213 -0.00040 0.00066 -0.00147 -0.00081 1.96132 A8 1.87904 0.00002 0.00014 -0.00063 -0.00049 1.87854 A9 1.90941 0.00018 -0.00033 0.00077 0.00044 1.90984 A10 1.91251 0.00024 -0.00088 0.00199 0.00111 1.91362 A11 1.92161 0.00007 -0.00001 0.00011 0.00010 1.92171 A12 1.87676 -0.00011 0.00041 -0.00075 -0.00034 1.87642 A13 2.09370 -0.00019 0.00030 0.00012 0.00041 2.09411 A14 1.98400 0.00011 -0.00046 0.00082 0.00036 1.98436 A15 1.89378 -0.00009 0.00063 -0.00132 -0.00070 1.89308 A16 1.88921 0.00002 -0.00047 0.00017 -0.00030 1.88891 A17 1.78547 0.00025 -0.00031 0.00129 0.00097 1.78644 A18 1.78113 -0.00008 0.00045 -0.00138 -0.00093 1.78020 A19 2.12555 -0.00007 0.00033 -0.00001 0.00032 2.12587 A20 2.07749 0.00010 -0.00031 0.00042 0.00011 2.07760 A21 2.08008 -0.00003 -0.00002 -0.00042 -0.00044 2.07965 A22 1.98033 -0.00004 0.00005 -0.00014 -0.00010 1.98023 A23 1.88774 0.00004 0.00000 0.00010 0.00010 1.88784 A24 1.91262 0.00009 -0.00009 0.00038 0.00029 1.91292 A25 1.91416 -0.00003 0.00005 -0.00027 -0.00022 1.91394 A26 1.93500 0.00005 -0.00037 0.00074 0.00036 1.93536 A27 1.82715 -0.00011 0.00041 -0.00088 -0.00047 1.82668 A28 1.94157 -0.00019 0.00006 -0.00233 -0.00228 1.93929 A29 1.83829 0.00011 -0.00030 0.00256 0.00225 1.84054 A30 1.98846 0.00010 0.00012 0.00014 0.00024 1.98870 A31 1.83170 0.00001 -0.00036 -0.00021 -0.00057 1.83114 A32 1.95684 0.00002 -0.00012 -0.00062 -0.00075 1.95609 A33 1.89544 -0.00003 0.00063 0.00076 0.00137 1.89681 A34 1.92474 0.00003 -0.00025 0.00034 0.00009 1.92483 A35 1.94258 -0.00014 0.00034 -0.00080 -0.00046 1.94212 A36 1.92705 0.00003 0.00022 -0.00018 0.00004 1.92708 A37 1.88216 0.00008 -0.00037 0.00086 0.00049 1.88265 A38 1.89066 -0.00004 0.00007 -0.00023 -0.00016 1.89050 A39 1.89521 0.00004 -0.00002 0.00004 0.00002 1.89523 A40 1.91938 0.00006 -0.00032 0.00061 0.00029 1.91967 A41 1.95108 -0.00011 0.00031 -0.00057 -0.00027 1.95081 A42 1.93916 0.00002 -0.00001 0.00001 -0.00000 1.93916 A43 1.87796 0.00004 -0.00009 0.00025 0.00016 1.87812 A44 1.87953 -0.00003 0.00005 -0.00018 -0.00013 1.87940 A45 1.89426 0.00002 0.00006 -0.00010 -0.00004 1.89422 A46 1.88368 -0.00005 0.00015 -0.00053 -0.00038 1.88330 D1 -2.99391 -0.00003 0.00003 -0.00607 -0.00604 -2.99995 D2 -0.88582 0.00004 -0.00056 -0.00492 -0.00549 -0.89131 D3 1.14869 0.00002 -0.00017 -0.00576 -0.00593 1.14276 D4 1.13771 -0.00009 -0.00000 -0.00634 -0.00634 1.13137 D5 -3.03738 -0.00002 -0.00059 -0.00520 -0.00579 -3.04317 D6 -1.00287 -0.00003 -0.00021 -0.00603 -0.00623 -1.00911 D7 -0.94517 -0.00011 0.00046 -0.00707 -0.00661 -0.95178 D8 1.16292 -0.00004 -0.00014 -0.00592 -0.00606 1.15686 D9 -3.08575 -0.00006 0.00025 -0.00676 -0.00650 -3.09226 D10 3.10711 0.00005 0.00203 -0.00393 -0.00190 3.10521 D11 -1.08787 0.00008 0.00162 -0.00315 -0.00153 -1.08940 D12 1.01828 0.00006 0.00197 -0.00375 -0.00179 1.01649 D13 -1.00378 -0.00002 0.00209 -0.00375 -0.00166 -1.00544 D14 1.08443 0.00001 0.00167 -0.00296 -0.00129 1.08314 D15 -3.09261 -0.00001 0.00202 -0.00357 -0.00155 -3.09416 D16 1.12037 -0.00009 0.00271 -0.00517 -0.00246 1.11791 D17 -3.07461 -0.00006 0.00230 -0.00439 -0.00209 -3.07670 D18 -0.96847 -0.00009 0.00265 -0.00499 -0.00234 -0.97081 D19 3.12321 -0.00005 0.00029 -0.00102 -0.00072 3.12249 D20 -1.07510 -0.00003 0.00017 -0.00067 -0.00050 -1.07560 D21 1.04397 -0.00006 0.00044 -0.00119 -0.00075 1.04322 D22 0.98124 -0.00004 0.00024 -0.00122 -0.00098 0.98026 D23 3.06611 -0.00002 0.00012 -0.00088 -0.00076 3.06535 D24 -1.09800 -0.00006 0.00039 -0.00140 -0.00100 -1.09901 D25 -1.13882 0.00010 -0.00080 0.00102 0.00022 -1.13860 D26 0.94606 0.00012 -0.00093 0.00137 0.00044 0.94649 D27 3.06512 0.00009 -0.00065 0.00085 0.00019 3.06532 D28 3.01871 -0.00002 0.00064 -0.00396 -0.00332 3.01539 D29 -1.21903 0.00001 0.00053 -0.00374 -0.00321 -1.22223 D30 0.90837 0.00001 0.00110 -0.00486 -0.00376 0.90461 D31 2.93237 0.00003 0.00019 -0.00354 -0.00335 2.92902 D32 -1.07601 -0.00001 -0.00076 -0.00222 -0.00299 -1.07900 D33 0.89232 -0.00010 -0.00008 -0.00427 -0.00435 0.88797 D34 0.84363 0.00010 0.00018 -0.00314 -0.00296 0.84067 D35 3.11844 0.00005 -0.00078 -0.00182 -0.00260 3.11585 D36 -1.19641 -0.00004 -0.00009 -0.00387 -0.00396 -1.20038 D37 -1.21712 0.00004 0.00022 -0.00349 -0.00327 -1.22040 D38 1.05769 -0.00001 -0.00074 -0.00217 -0.00291 1.05477 D39 3.02602 -0.00010 -0.00006 -0.00422 -0.00428 3.02174 D40 -0.23635 -0.00003 0.00254 -0.00363 -0.00110 -0.23744 D41 2.91655 -0.00002 0.00231 -0.00269 -0.00038 2.91617 D42 -2.55220 -0.00003 0.00347 -0.00518 -0.00171 -2.55391 D43 0.60070 -0.00002 0.00324 -0.00424 -0.00099 0.59970 D44 1.85878 -0.00005 0.00326 -0.00425 -0.00098 1.85779 D45 -1.27151 -0.00004 0.00303 -0.00330 -0.00027 -1.27178 D46 3.11953 0.00005 0.00185 -0.00032 0.00153 3.12106 D47 -1.03589 0.00002 0.00194 -0.00068 0.00125 -1.03464 D48 0.94635 -0.00005 0.00238 -0.00147 0.00091 0.94725 D49 -0.03339 0.00005 0.00207 -0.00125 0.00082 -0.03257 D50 2.09438 0.00001 0.00216 -0.00162 0.00054 2.09492 D51 -2.20657 -0.00005 0.00261 -0.00241 0.00019 -2.20638 D52 2.40716 -0.00001 -0.00357 -0.00128 -0.00484 2.40232 D53 -1.90078 -0.00004 -0.00412 -0.00122 -0.00535 -1.90613 D54 0.17462 0.00005 -0.00353 0.00148 -0.00204 0.17258 D55 -0.72342 -0.00001 -0.00379 -0.00036 -0.00415 -0.72757 D56 1.25182 -0.00003 -0.00434 -0.00031 -0.00466 1.24716 D57 -2.95596 0.00005 -0.00375 0.00239 -0.00135 -2.95731 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.023164 0.001800 NO RMS Displacement 0.005929 0.001200 NO Predicted change in Energy=-3.855468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025344 -0.057345 0.002028 2 6 0 -0.068237 -0.275199 1.529082 3 6 0 1.301899 -0.087017 2.182871 4 6 0 1.409964 0.010607 3.636056 5 6 0 0.233386 0.228082 4.486410 6 1 0 0.466792 0.258839 5.550232 7 1 0 -0.239336 1.176275 4.182945 8 1 0 -0.522726 -0.540414 4.273210 9 6 0 2.732885 -0.096947 4.260447 10 1 0 2.854519 0.645040 5.058203 11 1 0 2.735979 -1.074158 4.777764 12 1 0 3.560479 -0.074927 3.550555 13 1 0 2.061554 -0.797660 1.828700 14 1 0 1.722736 0.888978 1.846252 15 1 0 -0.777791 0.446280 1.947234 16 1 0 -0.453134 -1.278095 1.743336 17 6 0 -1.454912 -0.060374 -0.556486 18 1 0 -1.441624 0.130474 -1.635893 19 1 0 -1.943990 -1.027018 -0.391979 20 1 0 -2.054175 0.720186 -0.076359 21 6 0 0.835413 -1.106252 -0.717727 22 1 0 0.821354 -0.924706 -1.798995 23 1 0 1.878878 -1.069759 -0.389410 24 1 0 0.451301 -2.117507 -0.545125 25 8 0 0.554833 1.252756 -0.153420 26 1 0 0.713707 1.398535 -1.100516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543112 0.000000 3 C 2.553142 1.529747 0.000000 4 C 3.907798 2.589614 1.460464 0.000000 5 C 4.500899 3.014972 2.558769 1.467900 0.000000 6 H 5.578955 4.091589 3.486566 2.148316 1.089560 7 H 4.364365 3.029694 2.823404 2.092381 1.102101 8 H 4.327093 2.794125 2.811466 2.108288 1.098975 9 C 5.073808 3.916428 2.522725 1.466817 2.530651 10 H 5.861046 4.673761 3.348741 2.124088 2.714984 11 H 5.609499 4.365307 3.124821 2.058770 2.836140 12 H 5.044848 4.158611 2.640434 2.153914 3.469465 13 H 2.870530 2.213311 1.098875 2.084323 3.384932 14 H 2.711545 2.159511 1.114891 2.018107 3.102479 15 H 2.145610 1.094920 2.159870 2.797892 2.741806 16 H 2.169190 1.095376 2.166102 2.951995 3.203800 17 C 1.534800 2.513685 3.886489 5.078382 5.325820 18 H 2.173456 3.473878 4.707142 5.994945 6.348053 19 H 2.185569 2.788218 4.248441 5.343289 5.487707 20 H 2.174133 2.740837 4.125401 5.126966 5.127764 21 C 1.535955 2.560348 3.109649 4.531325 5.406100 22 H 2.170921 3.505613 4.097304 5.546264 6.417237 23 H 2.191865 2.846611 2.813417 4.194216 5.307132 24 H 2.184224 2.822473 3.505477 4.788546 5.555683 25 O 1.441226 2.356624 2.794880 4.078518 4.762489 26 H 1.970124 3.213660 3.651502 4.984599 5.728386 6 7 8 9 10 6 H 0.000000 7 H 1.791585 0.000000 8 H 1.802425 1.742262 0.000000 9 C 2.631597 3.234378 3.285700 0.000000 10 H 2.468296 3.258869 3.664328 1.096246 0.000000 11 H 2.742772 3.777666 3.340452 1.105698 1.745950 12 H 3.698785 4.050188 4.172705 1.090571 1.813762 13 H 4.184407 3.838357 3.566554 2.618220 3.624895 14 H 3.961557 3.064702 3.602135 2.796567 3.414244 15 H 3.816505 2.412723 2.539446 4.239209 4.786576 16 H 4.207242 3.467180 2.636148 4.228673 5.062347 17 C 6.409902 5.046696 4.942203 6.382932 7.112913 18 H 7.436325 6.033082 6.017638 7.228075 7.970731 19 H 6.540273 5.356331 4.901098 6.662076 7.451574 20 H 6.182770 4.652239 4.780502 6.510878 7.103848 21 C 6.425470 5.511951 5.203284 5.422297 6.364368 22 H 7.452357 6.428280 6.231043 6.407493 7.322500 23 H 6.248080 5.517058 5.271426 4.826682 5.793867 24 H 6.542220 5.803501 5.162587 5.690501 6.693609 25 O 5.790273 4.409152 4.896084 5.103707 5.728777 26 H 6.752209 5.373328 5.845102 5.920597 6.563585 11 12 13 14 15 11 H 0.000000 12 H 1.784462 0.000000 13 H 3.037809 2.394558 0.000000 14 H 3.670739 2.685342 1.720422 0.000000 15 H 4.761325 4.654340 3.102147 2.541419 0.000000 16 H 4.406789 4.563195 2.561593 3.072654 1.766478 17 C 6.858976 6.482450 4.312567 4.095347 2.642689 18 H 7.748452 7.208500 5.013691 4.765904 3.657760 19 H 6.973563 6.837342 4.585674 4.703786 3.000425 20 H 7.051792 6.731349 4.782503 4.241460 2.408135 21 C 5.814947 5.167964 2.843051 3.367829 3.480632 22 H 6.851414 6.069811 3.835935 4.170103 4.297801 23 H 5.237779 4.397817 2.242190 2.976444 3.849178 24 H 5.885701 5.532966 3.157523 4.046503 3.780942 25 O 5.872692 4.951372 3.225401 2.344146 2.615155 26 H 6.690140 5.648687 3.901316 3.156142 3.524222 16 17 18 19 20 16 H 0.000000 17 C 2.788473 0.000000 18 H 3.792145 1.096230 0.000000 19 H 2.616345 1.095747 1.771859 0.000000 20 H 3.141297 1.094949 1.776268 1.778899 0.000000 21 C 2.783292 2.522984 2.749076 2.799549 3.478067 22 H 3.781178 2.733548 2.502215 3.104399 3.733874 23 H 3.167063 3.487253 3.744331 3.823108 4.332530 24 H 2.599936 2.804563 3.134703 2.636293 3.814402 25 O 3.319470 2.434306 2.728201 3.390928 2.663924 26 H 4.075949 2.669699 2.557354 3.667246 3.028239 21 22 23 24 25 21 C 0.000000 22 H 1.096493 0.000000 23 H 1.094506 1.768142 0.000000 24 H 1.095431 1.769718 1.777639 0.000000 25 O 2.441738 2.742314 2.683815 3.394528 0.000000 26 H 2.536789 2.428355 2.820598 3.569295 0.971331 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714112 -0.000833 -0.007482 2 6 0 -0.315385 0.547132 0.345352 3 6 0 0.800876 -0.440492 0.000842 4 6 0 2.193631 -0.001136 0.013176 5 6 0 2.555923 1.420649 0.057926 6 1 0 3.631377 1.593641 0.082701 7 1 0 2.121287 1.913970 -0.826581 8 1 0 2.062083 1.900171 0.914621 9 6 0 3.258503 -1.008723 -0.035505 10 1 0 4.061579 -0.701983 -0.715751 11 1 0 3.718415 -1.000194 0.969969 12 1 0 2.903742 -2.017686 -0.248770 13 1 0 0.735200 -1.390199 0.549723 14 1 0 0.664933 -0.772930 -1.054613 15 1 0 -0.171551 1.475796 -0.216559 16 1 0 -0.280564 0.797973 1.411051 17 6 0 -2.759501 1.108397 0.172467 18 1 0 -3.753635 0.743237 -0.110511 19 1 0 -2.808447 1.443330 1.214621 20 1 0 -2.516131 1.968740 -0.459589 21 6 0 -2.090042 -1.234520 0.826695 22 1 0 -3.096181 -1.576944 0.557015 23 1 0 -1.399980 -2.066507 0.654776 24 1 0 -2.093838 -1.000820 1.896900 25 8 0 -1.615452 -0.354808 -1.401075 26 1 0 -2.434034 -0.813971 -1.651229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9720746 0.7624995 0.7024750 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.3921389183 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.35D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002001 -0.000137 -0.000104 Ang= -0.23 deg. 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. 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. Inv3: Mode=1 IEnd= 9114147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 258. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1302 624. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 258. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-14 for 1344 1302. Error on total polarization charges = 0.00744 SCF Done: E(RB3LYP) = -390.112229924 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126398 -0.000117220 0.000175330 2 6 0.000060664 -0.000094142 0.000189325 3 6 0.000028108 0.000298244 -0.000114285 4 6 -0.000045378 -0.000093691 0.000072675 5 6 0.000148481 -0.000055070 0.000007047 6 1 0.000011354 0.000024962 -0.000025579 7 1 -0.000068192 0.000001388 -0.000032408 8 1 -0.000078922 0.000008058 -0.000046401 9 6 0.000079523 0.000140919 -0.000031876 10 1 -0.000025434 -0.000009720 -0.000042766 11 1 0.000007959 -0.000110574 0.000025847 12 1 -0.000028822 -0.000031700 0.000058306 13 1 0.000034611 -0.000019667 -0.000000014 14 1 -0.000070351 -0.000124745 -0.000100899 15 1 -0.000055603 0.000010493 -0.000030447 16 1 -0.000064703 -0.000010297 0.000025603 17 6 -0.000089349 0.000021589 -0.000095096 18 1 -0.000001234 0.000033842 0.000044389 19 1 0.000025833 -0.000016397 0.000027262 20 1 0.000005172 -0.000011259 -0.000015848 21 6 -0.000033895 -0.000046732 -0.000001952 22 1 -0.000011129 -0.000011314 -0.000032615 23 1 -0.000012948 0.000020909 0.000020559 24 1 0.000023218 0.000043683 -0.000010157 25 8 0.000034757 0.000154906 -0.000075366 26 1 -0.000000118 -0.000006463 0.000009367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298244 RMS 0.000073354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220191 RMS 0.000051879 Search for a local minimum. Step number 22 out of a maximum of 138 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 17 18 19 20 21 22 DE= -4.14D-06 DEPred=-3.86D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 1.0049D+00 7.6434D-02 Trust test= 1.07D+00 RLast= 2.55D-02 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 -1 1 0 -1 1 0 -1 1 0 1 1 -1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00112 0.00210 0.00238 0.00262 0.00279 Eigenvalues --- 0.00319 0.00477 0.00499 0.02170 0.02933 Eigenvalues --- 0.03928 0.04118 0.04449 0.04807 0.05083 Eigenvalues --- 0.05414 0.05448 0.05554 0.05567 0.06002 Eigenvalues --- 0.06591 0.06750 0.06895 0.07093 0.08352 Eigenvalues --- 0.10603 0.12471 0.13081 0.14983 0.15373 Eigenvalues --- 0.15796 0.15884 0.15954 0.15999 0.16008 Eigenvalues --- 0.16064 0.16087 0.16152 0.16202 0.16400 Eigenvalues --- 0.16840 0.17245 0.18677 0.21410 0.23396 Eigenvalues --- 0.24964 0.26218 0.27949 0.28422 0.28505 Eigenvalues --- 0.28791 0.30607 0.32349 0.32489 0.33676 Eigenvalues --- 0.34084 0.34367 0.34567 0.34726 0.34769 Eigenvalues --- 0.34795 0.34812 0.34813 0.34817 0.34829 Eigenvalues --- 0.34837 0.34862 0.34922 0.35092 0.35124 Eigenvalues --- 0.37540 0.46726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 RFO step: Lambda=-2.25144199D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25230 -0.16881 -0.06035 -0.05805 0.03490 Iteration 1 RMS(Cart)= 0.00164244 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91606 -0.00003 0.00034 -0.00037 -0.00003 2.91603 R2 2.90035 0.00007 -0.00000 0.00023 0.00023 2.90058 R3 2.90253 -0.00001 0.00004 -0.00006 -0.00002 2.90251 R4 2.72352 0.00016 0.00009 0.00031 0.00040 2.72392 R5 2.89080 -0.00011 -0.00042 -0.00000 -0.00043 2.89037 R6 2.06910 0.00003 0.00002 0.00008 0.00011 2.06921 R7 2.06996 0.00004 0.00010 -0.00001 0.00009 2.07005 R8 2.75988 -0.00002 -0.00003 0.00008 0.00005 2.75993 R9 2.07657 0.00004 0.00025 -0.00003 0.00022 2.07680 R10 2.10684 -0.00011 0.00008 -0.00041 -0.00033 2.10650 R11 2.77393 -0.00006 -0.00004 -0.00020 -0.00024 2.77369 R12 2.77188 0.00003 0.00044 -0.00029 0.00015 2.77203 R13 2.05897 -0.00002 -0.00003 -0.00003 -0.00006 2.05891 R14 2.08267 0.00004 0.00002 0.00007 0.00008 2.08275 R15 2.07676 0.00006 0.00011 0.00009 0.00020 2.07696 R16 2.07160 -0.00004 0.00019 -0.00019 0.00000 2.07161 R17 2.08947 0.00011 -0.00046 0.00056 0.00010 2.08956 R18 2.06088 -0.00006 -0.00004 -0.00012 -0.00016 2.06072 R19 2.07157 -0.00004 -0.00002 -0.00009 -0.00010 2.07147 R20 2.07066 0.00000 0.00002 -0.00000 0.00002 2.07068 R21 2.06915 -0.00002 -0.00002 -0.00002 -0.00005 2.06911 R22 2.07207 0.00003 0.00003 0.00007 0.00009 2.07216 R23 2.06832 -0.00000 -0.00000 -0.00001 -0.00002 2.06830 R24 2.07006 -0.00005 -0.00007 -0.00008 -0.00014 2.06992 R25 1.83555 -0.00001 -0.00031 0.00022 -0.00010 1.83545 A1 1.91128 0.00000 0.00009 0.00005 0.00014 1.91142 A2 1.96372 -0.00000 -0.00010 0.00028 0.00018 1.96390 A3 1.81962 0.00003 0.00051 -0.00029 0.00022 1.81984 A4 1.92848 0.00000 0.00010 -0.00012 -0.00002 1.92846 A5 1.91506 -0.00002 -0.00048 0.00008 -0.00040 1.91466 A6 1.92264 -0.00000 -0.00012 -0.00000 -0.00013 1.92252 A7 1.96132 -0.00020 -0.00039 -0.00043 -0.00082 1.96050 A8 1.87854 0.00001 -0.00006 -0.00043 -0.00049 1.87806 A9 1.90984 0.00008 0.00011 0.00031 0.00042 1.91027 A10 1.91362 0.00009 0.00072 -0.00018 0.00054 1.91416 A11 1.92171 0.00007 -0.00017 0.00078 0.00060 1.92231 A12 1.87642 -0.00005 -0.00020 -0.00006 -0.00026 1.87616 A13 2.09411 -0.00022 0.00044 -0.00109 -0.00065 2.09346 A14 1.98436 0.00009 0.00035 -0.00029 0.00006 1.98442 A15 1.89308 -0.00004 -0.00044 0.00018 -0.00025 1.89283 A16 1.88891 0.00005 -0.00016 -0.00022 -0.00038 1.88853 A17 1.78644 0.00019 0.00032 0.00153 0.00185 1.78829 A18 1.78020 -0.00003 -0.00074 0.00033 -0.00041 1.77979 A19 2.12587 -0.00017 0.00020 -0.00067 -0.00047 2.12540 A20 2.07760 0.00013 0.00003 0.00049 0.00051 2.07812 A21 2.07965 0.00004 -0.00023 0.00019 -0.00004 2.07961 A22 1.98023 -0.00001 0.00000 0.00010 0.00011 1.98034 A23 1.88784 0.00002 0.00012 -0.00006 0.00007 1.88790 A24 1.91292 0.00003 -0.00011 0.00021 0.00010 1.91302 A25 1.91394 0.00000 -0.00001 0.00010 0.00008 1.91402 A26 1.93536 0.00002 0.00016 0.00018 0.00034 1.93571 A27 1.82668 -0.00007 -0.00019 -0.00060 -0.00079 1.82589 A28 1.93929 -0.00004 -0.00130 0.00054 -0.00076 1.93853 A29 1.84054 -0.00002 0.00157 -0.00103 0.00054 1.84108 A30 1.98870 0.00005 0.00007 0.00016 0.00023 1.98893 A31 1.83114 0.00003 -0.00040 0.00045 0.00006 1.83120 A32 1.95609 0.00001 -0.00049 0.00039 -0.00011 1.95598 A33 1.89681 -0.00003 0.00074 -0.00064 0.00010 1.89691 A34 1.92483 0.00000 0.00008 -0.00004 0.00005 1.92488 A35 1.94212 -0.00005 -0.00022 -0.00009 -0.00031 1.94180 A36 1.92708 0.00001 -0.00002 0.00008 0.00006 1.92714 A37 1.88265 0.00004 0.00022 0.00011 0.00033 1.88298 A38 1.89050 -0.00002 -0.00005 -0.00014 -0.00019 1.89032 A39 1.89523 0.00002 -0.00001 0.00008 0.00007 1.89530 A40 1.91967 0.00002 0.00018 -0.00001 0.00017 1.91985 A41 1.95081 -0.00005 -0.00012 -0.00018 -0.00030 1.95052 A42 1.93916 0.00001 -0.00005 0.00012 0.00006 1.93922 A43 1.87812 0.00002 0.00007 0.00006 0.00013 1.87824 A44 1.87940 -0.00001 -0.00005 -0.00003 -0.00008 1.87932 A45 1.89422 0.00001 -0.00003 0.00005 0.00002 1.89424 A46 1.88330 -0.00001 -0.00021 0.00000 -0.00020 1.88309 D1 -2.99995 0.00001 -0.00229 0.00144 -0.00086 -3.00081 D2 -0.89131 0.00001 -0.00168 0.00066 -0.00102 -0.89233 D3 1.14276 -0.00000 -0.00189 0.00052 -0.00137 1.14139 D4 1.13137 0.00001 -0.00242 0.00136 -0.00106 1.13032 D5 -3.04317 0.00000 -0.00180 0.00059 -0.00121 -3.04439 D6 -1.00911 -0.00001 -0.00202 0.00045 -0.00157 -1.01067 D7 -0.95178 -0.00001 -0.00254 0.00140 -0.00114 -0.95292 D8 1.15686 -0.00001 -0.00192 0.00062 -0.00130 1.15557 D9 -3.09226 -0.00002 -0.00213 0.00048 -0.00165 -3.09391 D10 3.10521 -0.00001 -0.00042 -0.00159 -0.00201 3.10320 D11 -1.08940 0.00001 -0.00024 -0.00153 -0.00177 -1.09117 D12 1.01649 0.00000 -0.00040 -0.00145 -0.00185 1.01464 D13 -1.00544 -0.00001 -0.00042 -0.00129 -0.00170 -1.00714 D14 1.08314 0.00001 -0.00023 -0.00123 -0.00146 1.08167 D15 -3.09416 0.00000 -0.00040 -0.00114 -0.00154 -3.09570 D16 1.11791 -0.00003 -0.00082 -0.00132 -0.00214 1.11577 D17 -3.07670 -0.00001 -0.00064 -0.00126 -0.00190 -3.07860 D18 -0.97081 -0.00002 -0.00081 -0.00117 -0.00198 -0.97279 D19 3.12249 -0.00001 -0.00038 -0.00125 -0.00162 3.12086 D20 -1.07560 -0.00001 -0.00024 -0.00130 -0.00154 -1.07714 D21 1.04322 -0.00002 -0.00040 -0.00127 -0.00168 1.04154 D22 0.98026 -0.00001 -0.00050 -0.00142 -0.00192 0.97834 D23 3.06535 -0.00001 -0.00036 -0.00147 -0.00183 3.06352 D24 -1.09901 -0.00002 -0.00052 -0.00144 -0.00197 -1.10097 D25 -1.13860 0.00002 0.00012 -0.00144 -0.00131 -1.13992 D26 0.94649 0.00002 0.00026 -0.00148 -0.00123 0.94526 D27 3.06532 0.00001 0.00010 -0.00146 -0.00137 3.06395 D28 3.01539 -0.00000 -0.00127 -0.00059 -0.00186 3.01353 D29 -1.22223 0.00000 -0.00112 -0.00065 -0.00177 -1.22400 D30 0.90461 -0.00001 -0.00139 -0.00075 -0.00214 0.90247 D31 2.92902 0.00002 -0.00093 0.00087 -0.00006 2.92896 D32 -1.07900 -0.00003 -0.00032 -0.00096 -0.00128 -1.08028 D33 0.88797 -0.00005 -0.00130 -0.00060 -0.00189 0.88607 D34 0.84067 0.00007 -0.00109 0.00181 0.00072 0.84139 D35 3.11585 0.00002 -0.00048 -0.00002 -0.00050 3.11534 D36 -1.20038 0.00000 -0.00146 0.00034 -0.00112 -1.20149 D37 -1.22040 0.00003 -0.00118 0.00152 0.00034 -1.22005 D38 1.05477 -0.00002 -0.00057 -0.00031 -0.00087 1.05390 D39 3.02174 -0.00004 -0.00154 0.00005 -0.00149 3.02025 D40 -0.23744 -0.00000 0.00153 -0.00139 0.00014 -0.23730 D41 2.91617 -0.00001 0.00201 -0.00207 -0.00006 2.91611 D42 -2.55391 0.00002 0.00074 0.00035 0.00109 -2.55282 D43 0.59970 0.00002 0.00123 -0.00033 0.00089 0.60060 D44 1.85779 -0.00003 0.00148 -0.00057 0.00090 1.85869 D45 -1.27178 -0.00004 0.00196 -0.00126 0.00070 -1.27107 D46 3.12106 0.00002 0.00053 0.00233 0.00286 3.12392 D47 -1.03464 0.00003 0.00061 0.00248 0.00309 -1.03155 D48 0.94725 -0.00003 0.00040 0.00185 0.00225 0.94950 D49 -0.03257 0.00002 0.00005 0.00301 0.00307 -0.02951 D50 2.09492 0.00003 0.00013 0.00317 0.00329 2.09821 D51 -2.20638 -0.00003 -0.00008 0.00253 0.00245 -2.20392 D52 2.40232 0.00000 -0.00190 -0.00005 -0.00194 2.40037 D53 -1.90613 0.00001 -0.00211 0.00018 -0.00193 -1.90806 D54 0.17258 -0.00001 -0.00015 -0.00119 -0.00133 0.17125 D55 -0.72757 -0.00000 -0.00143 -0.00071 -0.00213 -0.72971 D56 1.24716 0.00000 -0.00165 -0.00047 -0.00213 1.24504 D57 -2.95731 -0.00002 0.00032 -0.00184 -0.00152 -2.95883 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006297 0.001800 NO RMS Displacement 0.001643 0.001200 NO Predicted change in Energy=-1.089368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025525 -0.057068 0.002742 2 6 0 -0.068551 -0.275022 1.529761 3 6 0 1.301972 -0.087383 2.182363 4 6 0 1.410271 0.010291 3.635554 5 6 0 0.233570 0.228111 4.485429 6 1 0 0.466915 0.261780 5.549141 7 1 0 -0.240746 1.174803 4.179613 8 1 0 -0.521858 -0.541634 4.273768 9 6 0 2.732980 -0.097748 4.260494 10 1 0 2.854586 0.645870 5.056735 11 1 0 2.735294 -1.073937 4.779851 12 1 0 3.560891 -0.077513 3.551047 13 1 0 2.060852 -0.799236 1.828590 14 1 0 1.723520 0.887388 1.843680 15 1 0 -0.777741 0.447131 1.947514 16 1 0 -0.454440 -1.277505 1.744404 17 6 0 -1.455052 -0.060499 -0.556204 18 1 0 -1.441729 0.132446 -1.635184 19 1 0 -1.942974 -1.028013 -0.393333 20 1 0 -2.055245 0.718580 -0.074889 21 6 0 0.835833 -1.105361 -0.717168 22 1 0 0.820513 -0.924746 -1.798625 23 1 0 1.879497 -1.067092 -0.389715 24 1 0 0.453328 -2.116950 -0.543450 25 8 0 0.553950 1.253555 -0.152886 26 1 0 0.714303 1.398421 -1.099819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543095 0.000000 3 C 2.552238 1.529520 0.000000 4 C 3.906836 2.588954 1.460490 0.000000 5 C 4.499215 3.013369 2.558345 1.467773 0.000000 6 H 5.577339 4.090268 3.486320 2.148251 1.089526 7 H 4.360055 3.025452 2.821720 2.092354 1.102146 8 H 4.326987 2.793948 2.811881 2.108331 1.099081 9 C 5.073407 3.916236 2.523196 1.466895 2.530579 10 H 5.859352 4.672506 3.348176 2.123620 2.714892 11 H 5.610430 4.366108 3.126443 2.059285 2.835602 12 H 5.045123 4.159021 2.641232 2.154070 3.469516 13 H 2.870105 2.213245 1.098994 2.084156 3.384256 14 H 2.709282 2.158994 1.114714 2.019464 3.103777 15 H 2.145271 1.094977 2.160108 2.797803 2.740753 16 H 2.169521 1.095424 2.166375 2.951612 3.202102 17 C 1.534920 2.513892 3.886084 5.077984 5.324735 18 H 2.173557 3.473978 4.706367 5.994122 6.346470 19 H 2.185456 2.789040 4.248372 5.343618 5.487941 20 H 2.174263 2.740274 4.125006 5.126291 5.125986 21 C 1.535945 2.560481 3.108190 4.529994 5.404432 22 H 2.171075 3.505813 4.096491 5.545485 6.415832 23 H 2.191639 2.847219 2.812286 4.193294 5.306002 24 H 2.184203 2.821925 3.502769 4.785913 5.553127 25 O 1.441437 2.356979 2.794823 4.078144 4.761107 26 H 1.970135 3.213714 3.650436 4.983475 5.726755 6 7 8 9 10 6 H 0.000000 7 H 1.791648 0.000000 8 H 1.802698 1.741851 0.000000 9 C 2.631525 3.235580 3.284993 0.000000 10 H 2.467987 3.260398 3.663820 1.096246 0.000000 11 H 2.742534 3.778086 3.338938 1.105750 1.746033 12 H 3.698674 4.051647 4.172119 1.090487 1.813628 13 H 4.184362 3.836860 3.565900 2.618778 3.624812 14 H 3.962434 3.065540 3.604047 2.798301 3.414874 15 H 3.815133 2.408347 2.540589 4.239331 4.785452 16 H 4.206462 3.462618 2.635097 4.228733 5.061676 17 C 6.408826 5.042665 4.942770 6.382913 7.111752 18 H 7.434660 6.028328 6.017995 7.227738 7.968921 19 H 6.540957 5.353673 4.902853 6.662435 7.451289 20 H 6.180588 4.647723 4.780192 6.510686 7.102485 21 C 6.424314 5.507870 5.202938 5.421399 6.362400 22 H 7.451344 6.424461 6.230786 6.407368 7.321218 23 H 6.247504 5.513646 5.271688 4.826231 5.792137 24 H 6.540505 5.798681 5.161221 5.687870 6.690388 25 O 5.788290 4.405484 4.896461 5.104126 5.727334 26 H 6.749949 5.369779 5.845284 5.920011 6.561272 11 12 13 14 15 11 H 0.000000 12 H 1.784498 0.000000 13 H 3.039782 2.395383 0.000000 14 H 3.673089 2.687391 1.720093 0.000000 15 H 4.762058 4.655137 3.102448 2.541832 0.000000 16 H 4.407923 4.563642 2.561742 3.072479 1.766394 17 C 6.859996 6.483015 4.312140 4.094050 2.642923 18 H 7.749552 7.208834 5.013366 4.763532 3.657272 19 H 6.974965 6.837698 4.584746 4.702782 3.002230 20 H 7.052013 6.732174 4.782181 4.241281 2.407450 21 C 5.816026 5.167212 2.841702 3.364072 3.480573 22 H 6.853101 6.070128 3.835476 4.167209 4.297676 23 H 5.239929 4.397267 2.241766 2.971931 3.849212 24 H 5.884962 5.530023 3.153899 4.042007 3.780866 25 O 5.874298 4.953035 3.226600 2.342701 2.614460 26 H 6.690850 5.649070 3.901086 3.153388 3.523831 16 17 18 19 20 16 H 0.000000 17 C 2.788391 0.000000 18 H 3.792666 1.096177 0.000000 19 H 2.616848 1.095755 1.772034 0.000000 20 H 3.139547 1.094925 1.776085 1.778932 0.000000 21 C 2.784560 2.523053 2.749946 2.798681 3.478163 22 H 3.781930 2.732897 2.502420 3.101994 3.733868 23 H 3.169543 3.487143 3.744413 3.822673 4.332429 24 H 2.600574 2.805543 3.137341 2.636395 3.814803 25 O 3.320063 2.434233 2.727055 3.390869 2.664616 26 H 4.076290 2.670218 2.556910 3.667128 3.030357 21 22 23 24 25 21 C 0.000000 22 H 1.096542 0.000000 23 H 1.094498 1.768258 0.000000 24 H 1.095355 1.769644 1.777582 0.000000 25 O 2.441794 2.743083 2.683014 3.394550 0.000000 26 H 2.535767 2.428315 2.817921 3.568682 0.971279 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713557 -0.000829 -0.007337 2 6 0 -0.314978 0.547473 0.345484 3 6 0 0.800473 -0.440714 0.000978 4 6 0 2.193226 -0.001254 0.013079 5 6 0 2.554725 1.420607 0.057675 6 1 0 3.630085 1.594370 0.079440 7 1 0 2.117027 1.914347 -0.825143 8 1 0 2.062574 1.899561 0.915794 9 6 0 3.258735 -1.008289 -0.035409 10 1 0 4.060249 -0.701468 -0.717459 11 1 0 3.720442 -0.998217 0.969284 12 1 0 2.904654 -2.017740 -0.247060 13 1 0 0.735157 -1.389901 0.551038 14 1 0 0.662747 -0.774595 -1.053604 15 1 0 -0.171666 1.475919 -0.217031 16 1 0 -0.280032 0.799245 1.411010 17 6 0 -2.759559 1.107870 0.173343 18 1 0 -3.753201 0.743037 -0.111570 19 1 0 -2.809522 1.440796 1.216100 20 1 0 -2.515757 1.969400 -0.456885 21 6 0 -2.088984 -1.235252 0.825957 22 1 0 -3.095751 -1.576928 0.557478 23 1 0 -1.399455 -2.067228 0.651916 24 1 0 -2.091034 -1.002885 1.896379 25 8 0 -1.615462 -0.353848 -1.401431 26 1 0 -2.433306 -0.814607 -1.650858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9721558 0.7627266 0.7026713 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4213273055 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.35D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 -0.000047 -0.000077 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1718. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1424 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1718. Iteration 1 A^-1*A deviation from orthogonality is 6.34D-15 for 1331 1304. Error on total polarization charges = 0.00744 SCF Done: E(RB3LYP) = -390.112231106 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005747 -0.000058818 0.000011651 2 6 -0.000020876 -0.000032378 0.000014923 3 6 0.000102512 0.000129638 -0.000002125 4 6 0.000018190 -0.000070938 0.000033387 5 6 0.000071673 0.000062972 0.000016810 6 1 -0.000014273 -0.000027612 -0.000006121 7 1 -0.000035059 -0.000010381 -0.000010806 8 1 -0.000011605 -0.000004739 -0.000015338 9 6 0.000001596 0.000111263 -0.000024973 10 1 0.000003029 -0.000013784 -0.000012855 11 1 -0.000010847 -0.000053720 0.000012241 12 1 -0.000004424 -0.000019313 0.000008963 13 1 -0.000025563 -0.000014085 0.000017820 14 1 -0.000044287 -0.000042092 -0.000028769 15 1 0.000002035 -0.000005170 -0.000009152 16 1 -0.000013949 0.000005713 -0.000009549 17 6 -0.000031522 -0.000014387 -0.000015098 18 1 0.000008914 0.000006070 0.000014157 19 1 0.000002070 -0.000002988 0.000005755 20 1 -0.000003733 -0.000002712 0.000000777 21 6 -0.000016282 -0.000004210 -0.000013372 22 1 -0.000003979 -0.000001336 0.000005007 23 1 -0.000002825 0.000006132 -0.000000075 24 1 0.000001608 -0.000000257 0.000001668 25 8 0.000012492 0.000050641 0.000038626 26 1 0.000009359 0.000006493 -0.000033552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129638 RMS 0.000032495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062969 RMS 0.000016723 Search for a local minimum. Step number 23 out of a maximum of 138 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 17 18 19 20 21 22 23 DE= -1.18D-06 DEPred=-1.09D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 1.0049D+00 3.9420D-02 Trust test= 1.08D+00 RLast= 1.31D-02 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 1 -1 1 0 -1 1 0 -1 1 0 1 1 -1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00128 0.00203 0.00244 0.00267 0.00277 Eigenvalues --- 0.00314 0.00476 0.00527 0.02160 0.02741 Eigenvalues --- 0.03852 0.04089 0.04443 0.04808 0.05054 Eigenvalues --- 0.05401 0.05447 0.05548 0.05563 0.05993 Eigenvalues --- 0.06690 0.06692 0.06939 0.07116 0.08274 Eigenvalues --- 0.10253 0.12473 0.13118 0.14968 0.15332 Eigenvalues --- 0.15702 0.15889 0.15910 0.15998 0.16007 Eigenvalues --- 0.16085 0.16109 0.16198 0.16298 0.16506 Eigenvalues --- 0.16875 0.17328 0.18638 0.21298 0.23374 Eigenvalues --- 0.24985 0.25542 0.28196 0.28393 0.28579 Eigenvalues --- 0.28786 0.30978 0.32182 0.32623 0.33668 Eigenvalues --- 0.33972 0.34386 0.34610 0.34650 0.34790 Eigenvalues --- 0.34793 0.34811 0.34816 0.34822 0.34835 Eigenvalues --- 0.34859 0.34877 0.34923 0.35042 0.35640 Eigenvalues --- 0.37142 0.46997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 RFO step: Lambda=-3.94120716D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14143 -0.04171 -0.07923 -0.06568 0.04101 RFO-DIIS coefs: 0.00418 Iteration 1 RMS(Cart)= 0.00119112 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91603 -0.00001 0.00009 -0.00011 -0.00002 2.91601 R2 2.90058 0.00002 0.00006 0.00003 0.00009 2.90067 R3 2.90251 -0.00001 0.00002 -0.00005 -0.00003 2.90249 R4 2.72392 0.00006 0.00016 0.00005 0.00022 2.72414 R5 2.89037 0.00003 -0.00013 0.00022 0.00009 2.89046 R6 2.06921 -0.00001 0.00003 -0.00003 -0.00001 2.06920 R7 2.07005 -0.00000 0.00006 -0.00006 -0.00000 2.07005 R8 2.75993 0.00000 -0.00004 0.00014 0.00010 2.76003 R9 2.07680 -0.00001 0.00005 -0.00007 -0.00002 2.07678 R10 2.10650 -0.00005 -0.00005 -0.00013 -0.00018 2.10632 R11 2.77369 -0.00001 -0.00004 0.00001 -0.00004 2.77365 R12 2.77203 -0.00002 0.00008 -0.00014 -0.00006 2.77197 R13 2.05891 -0.00001 -0.00003 -0.00001 -0.00003 2.05887 R14 2.08275 0.00001 0.00004 -0.00000 0.00004 2.08279 R15 2.07696 0.00002 0.00005 -0.00000 0.00005 2.07701 R16 2.07161 -0.00002 -0.00003 -0.00005 -0.00008 2.07153 R17 2.08956 0.00006 0.00001 0.00017 0.00018 2.08975 R18 2.06072 -0.00001 -0.00004 0.00000 -0.00004 2.06068 R19 2.07147 -0.00001 -0.00003 -0.00001 -0.00004 2.07143 R20 2.07068 0.00000 0.00001 -0.00001 -0.00000 2.07068 R21 2.06911 0.00000 -0.00002 0.00002 -0.00000 2.06910 R22 2.07216 -0.00001 0.00003 -0.00003 0.00000 2.07217 R23 2.06830 -0.00000 -0.00001 0.00001 -0.00000 2.06830 R24 2.06992 -0.00000 -0.00006 0.00003 -0.00003 2.06990 R25 1.83545 0.00004 -0.00009 0.00010 0.00001 1.83546 A1 1.91142 0.00000 0.00000 0.00003 0.00003 1.91145 A2 1.96390 0.00002 0.00005 0.00006 0.00011 1.96401 A3 1.81984 -0.00001 0.00023 -0.00027 -0.00004 1.81980 A4 1.92846 -0.00001 -0.00000 -0.00005 -0.00005 1.92841 A5 1.91466 0.00001 -0.00025 0.00018 -0.00006 1.91459 A6 1.92252 0.00000 -0.00004 0.00006 0.00001 1.92253 A7 1.96050 -0.00001 -0.00029 0.00014 -0.00014 1.96035 A8 1.87806 -0.00001 -0.00016 -0.00005 -0.00021 1.87785 A9 1.91027 -0.00000 0.00017 -0.00007 0.00010 1.91037 A10 1.91416 0.00000 0.00026 -0.00016 0.00010 1.91426 A11 1.92231 0.00002 0.00015 0.00005 0.00020 1.92251 A12 1.87616 -0.00000 -0.00012 0.00008 -0.00004 1.87612 A13 2.09346 -0.00004 -0.00019 -0.00012 -0.00031 2.09315 A14 1.98442 0.00000 0.00007 -0.00023 -0.00016 1.98426 A15 1.89283 -0.00002 -0.00017 -0.00006 -0.00023 1.89260 A16 1.88853 0.00001 0.00003 -0.00014 -0.00010 1.88842 A17 1.78829 0.00005 0.00040 0.00032 0.00072 1.78902 A18 1.77979 0.00001 -0.00011 0.00038 0.00027 1.78006 A19 2.12540 -0.00005 -0.00013 -0.00007 -0.00020 2.12520 A20 2.07812 0.00003 0.00015 0.00002 0.00016 2.07828 A21 2.07961 0.00002 -0.00001 0.00005 0.00004 2.07965 A22 1.98034 0.00002 -0.00001 0.00016 0.00015 1.98049 A23 1.88790 0.00003 -0.00001 0.00020 0.00020 1.88810 A24 1.91302 -0.00003 0.00011 -0.00027 -0.00016 1.91286 A25 1.91402 0.00001 -0.00003 0.00023 0.00020 1.91422 A26 1.93571 -0.00001 0.00014 -0.00023 -0.00008 1.93562 A27 1.82589 -0.00003 -0.00022 -0.00010 -0.00033 1.82557 A28 1.93853 0.00001 -0.00016 0.00031 0.00015 1.93869 A29 1.84108 -0.00004 0.00011 -0.00047 -0.00036 1.84072 A30 1.98893 0.00001 0.00003 0.00009 0.00012 1.98905 A31 1.83120 0.00001 0.00009 0.00001 0.00010 1.83129 A32 1.95598 0.00000 0.00001 0.00014 0.00015 1.95614 A33 1.89691 -0.00000 -0.00008 -0.00014 -0.00021 1.89669 A34 1.92488 -0.00002 0.00005 -0.00016 -0.00011 1.92477 A35 1.94180 -0.00000 -0.00013 0.00006 -0.00007 1.94173 A36 1.92714 0.00001 -0.00003 0.00009 0.00006 1.92720 A37 1.88298 0.00001 0.00015 -0.00002 0.00013 1.88311 A38 1.89032 0.00000 -0.00005 0.00002 -0.00004 1.89028 A39 1.89530 0.00000 0.00002 0.00001 0.00003 1.89533 A40 1.91985 -0.00000 0.00009 -0.00007 0.00002 1.91987 A41 1.95052 -0.00001 -0.00012 0.00004 -0.00008 1.95044 A42 1.93922 0.00000 0.00002 -0.00002 0.00000 1.93922 A43 1.87824 0.00000 0.00004 -0.00000 0.00004 1.87828 A44 1.87932 0.00000 -0.00003 0.00003 -0.00000 1.87932 A45 1.89424 0.00000 -0.00001 0.00003 0.00002 1.89425 A46 1.88309 0.00001 -0.00007 0.00006 -0.00001 1.88308 D1 -3.00081 0.00000 -0.00054 0.00021 -0.00033 -3.00114 D2 -0.89233 -0.00000 -0.00050 0.00007 -0.00043 -0.89276 D3 1.14139 -0.00001 -0.00065 0.00010 -0.00055 1.14084 D4 1.13032 0.00001 -0.00058 0.00022 -0.00036 1.12996 D5 -3.04439 0.00001 -0.00054 0.00008 -0.00046 -3.04485 D6 -1.01067 -0.00000 -0.00069 0.00011 -0.00058 -1.01125 D7 -0.95292 0.00001 -0.00069 0.00029 -0.00041 -0.95332 D8 1.15557 0.00000 -0.00066 0.00014 -0.00051 1.15505 D9 -3.09391 -0.00001 -0.00081 0.00018 -0.00063 -3.09454 D10 3.10320 -0.00001 -0.00090 0.00015 -0.00075 3.10245 D11 -1.09117 -0.00001 -0.00076 0.00006 -0.00071 -1.09188 D12 1.01464 -0.00001 -0.00085 0.00017 -0.00067 1.01397 D13 -1.00714 -0.00000 -0.00083 0.00020 -0.00063 -1.00777 D14 1.08167 0.00000 -0.00069 0.00011 -0.00058 1.08109 D15 -3.09570 0.00000 -0.00078 0.00023 -0.00055 -3.09625 D16 1.11577 0.00000 -0.00104 0.00036 -0.00069 1.11508 D17 -3.07860 0.00000 -0.00091 0.00027 -0.00064 -3.07924 D18 -0.97279 0.00001 -0.00099 0.00038 -0.00061 -0.97340 D19 3.12086 0.00000 -0.00031 -0.00034 -0.00066 3.12021 D20 -1.07714 0.00000 -0.00027 -0.00037 -0.00064 -1.07779 D21 1.04154 0.00000 -0.00035 -0.00032 -0.00067 1.04087 D22 0.97834 0.00000 -0.00036 -0.00038 -0.00073 0.97761 D23 3.06352 -0.00000 -0.00032 -0.00040 -0.00072 3.06280 D24 -1.10097 -0.00000 -0.00039 -0.00036 -0.00075 -1.10173 D25 -1.13992 -0.00000 -0.00002 -0.00061 -0.00063 -1.14054 D26 0.94526 -0.00001 0.00002 -0.00063 -0.00061 0.94465 D27 3.06395 -0.00001 -0.00006 -0.00059 -0.00064 3.06331 D28 3.01353 0.00000 -0.00061 -0.00032 -0.00093 3.01260 D29 -1.22400 -0.00000 -0.00060 -0.00035 -0.00095 -1.22495 D30 0.90247 -0.00001 -0.00079 -0.00026 -0.00105 0.90142 D31 2.92896 0.00001 -0.00036 -0.00008 -0.00044 2.92852 D32 -1.08028 -0.00002 -0.00043 -0.00068 -0.00111 -1.08138 D33 0.88607 -0.00002 -0.00063 -0.00038 -0.00101 0.88506 D34 0.84139 0.00002 -0.00014 -0.00000 -0.00015 0.84124 D35 3.11534 -0.00001 -0.00021 -0.00060 -0.00082 3.11453 D36 -1.20149 -0.00001 -0.00042 -0.00030 -0.00072 -1.20221 D37 -1.22005 0.00001 -0.00024 -0.00003 -0.00027 -1.22032 D38 1.05390 -0.00001 -0.00030 -0.00063 -0.00094 1.05296 D39 3.02025 -0.00001 -0.00051 -0.00033 -0.00084 3.01941 D40 -0.23730 -0.00001 -0.00106 0.00004 -0.00102 -0.23833 D41 2.91611 -0.00001 -0.00105 -0.00025 -0.00130 2.91481 D42 -2.55282 0.00002 -0.00102 0.00065 -0.00037 -2.55319 D43 0.60060 0.00001 -0.00101 0.00036 -0.00065 0.59995 D44 1.85869 -0.00002 -0.00108 0.00015 -0.00093 1.85777 D45 -1.27107 -0.00002 -0.00106 -0.00015 -0.00121 -1.27228 D46 3.12392 -0.00002 0.00015 -0.00082 -0.00067 3.12325 D47 -1.03155 0.00002 0.00010 -0.00028 -0.00018 -1.03173 D48 0.94950 -0.00001 -0.00011 -0.00043 -0.00054 0.94896 D49 -0.02951 -0.00002 0.00014 -0.00052 -0.00038 -0.02989 D50 2.09821 0.00002 0.00009 0.00002 0.00010 2.09831 D51 -2.20392 -0.00000 -0.00013 -0.00014 -0.00026 -2.20418 D52 2.40037 0.00001 0.00016 0.00039 0.00055 2.40092 D53 -1.90806 0.00000 0.00024 0.00029 0.00054 -1.90753 D54 0.17125 -0.00002 0.00025 -0.00015 0.00010 0.17135 D55 -0.72971 0.00000 0.00017 0.00010 0.00027 -0.72943 D56 1.24504 0.00000 0.00026 0.00000 0.00027 1.24530 D57 -2.95883 -0.00002 0.00026 -0.00043 -0.00017 -2.95901 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004377 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-1.927596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025690 -0.057121 0.002996 2 6 0 -0.068388 -0.275391 1.529968 3 6 0 1.302311 -0.087377 2.182200 4 6 0 1.410515 0.010598 3.635431 5 6 0 0.233734 0.229628 4.484853 6 1 0 0.466514 0.262781 5.548687 7 1 0 -0.239760 1.176704 4.178879 8 1 0 -0.522394 -0.539317 4.272653 9 6 0 2.732884 -0.098707 4.260796 10 1 0 2.855013 0.644570 5.057219 11 1 0 2.733790 -1.075143 4.779900 12 1 0 3.561110 -0.079515 3.551718 13 1 0 2.060921 -0.799680 1.828782 14 1 0 1.723628 0.887069 1.842612 15 1 0 -0.777704 0.446598 1.947783 16 1 0 -0.454112 -1.277941 1.744590 17 6 0 -1.455309 -0.061375 -0.555839 18 1 0 -1.442147 0.132545 -1.634623 19 1 0 -1.942273 -1.029496 -0.393709 20 1 0 -2.056208 0.716751 -0.073868 21 6 0 0.836260 -1.104605 -0.717353 22 1 0 0.820095 -0.924126 -1.798820 23 1 0 1.880068 -1.065201 -0.390495 24 1 0 0.454898 -2.116553 -0.543292 25 8 0 0.552855 1.254065 -0.152408 26 1 0 0.713800 1.398913 -1.099248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543084 0.000000 3 C 2.552142 1.529566 0.000000 4 C 3.906642 2.588806 1.460544 0.000000 5 C 4.498507 3.012917 2.558233 1.467754 0.000000 6 H 5.576674 4.089725 3.486317 2.148321 1.089509 7 H 4.359604 3.025670 2.821810 2.092498 1.102166 8 H 4.325413 2.792508 2.811369 2.108221 1.099107 9 C 5.073492 3.916090 2.523337 1.466864 2.530564 10 H 5.859692 4.672698 3.348487 2.123671 2.714937 11 H 5.609805 4.365073 3.126158 2.059053 2.835447 12 H 5.045697 4.159218 2.641555 2.154109 3.469544 13 H 2.870337 2.213171 1.098986 2.084120 3.384198 14 H 2.708467 2.158792 1.114618 2.020011 3.103780 15 H 2.145100 1.094973 2.160217 2.797597 2.739855 16 H 2.169585 1.095423 2.166557 2.951685 3.202333 17 C 1.534968 2.513950 3.886129 5.077881 5.324108 18 H 2.173504 3.473940 4.706225 5.993832 6.345549 19 H 2.185448 2.789382 4.248555 5.343871 5.488239 20 H 2.174348 2.740085 4.125059 5.125985 5.124750 21 C 1.535931 2.560553 3.107951 4.529920 5.404272 22 H 2.171081 3.505865 4.096486 5.545574 6.415568 23 H 2.191569 2.847535 2.812242 4.193555 5.306224 24 H 2.184183 2.821721 3.501995 4.785363 5.552992 25 O 1.441553 2.357025 2.794914 4.077930 4.759779 26 H 1.970234 3.213703 3.650110 4.982973 5.725371 6 7 8 9 10 6 H 0.000000 7 H 1.791773 0.000000 8 H 1.802655 1.741667 0.000000 9 C 2.631686 3.235738 3.284983 0.000000 10 H 2.468244 3.260716 3.663879 1.096206 0.000000 11 H 2.742556 3.778100 3.338734 1.105847 1.746143 12 H 3.698861 4.051917 4.172070 1.090467 1.813672 13 H 4.184334 3.836949 3.565643 2.618699 3.624809 14 H 3.962962 3.065441 3.603373 2.799637 3.416510 15 H 3.814233 2.408366 2.538155 4.239294 4.785856 16 H 4.206249 3.463667 2.634640 4.228336 5.061607 17 C 6.408098 5.042614 4.940961 6.382972 7.112219 18 H 7.433700 6.027670 6.016083 7.227747 7.969222 19 H 6.540972 5.354851 4.902170 6.662423 7.451783 20 H 6.179267 4.647246 4.777294 6.510736 7.103052 21 C 6.424151 5.507747 5.202466 5.421344 6.362441 22 H 7.451150 6.424147 6.230020 6.407731 7.321678 23 H 6.247844 5.513528 5.271938 4.826584 5.792359 24 H 6.540151 5.798878 5.161017 5.686843 6.689550 25 O 5.787278 4.403892 4.894236 5.104791 5.728143 26 H 6.748851 5.368173 5.843136 5.920273 6.561700 11 12 13 14 15 11 H 0.000000 12 H 1.784423 0.000000 13 H 3.039363 2.395351 0.000000 14 H 3.674012 2.689176 1.720197 0.000000 15 H 4.761005 4.655610 3.102444 2.541994 0.000000 16 H 4.406467 4.563326 2.561487 3.072366 1.766361 17 C 6.859037 6.483580 4.312237 4.093624 2.642974 18 H 7.748746 7.209416 5.013552 4.762625 3.657014 19 H 6.973800 6.837842 4.584523 4.702466 3.002942 20 H 7.050818 6.732991 4.782300 4.241351 2.407204 21 C 5.815606 5.167260 2.841756 3.362678 3.480525 22 H 6.853072 6.070814 3.835966 4.166152 4.297543 23 H 5.240412 4.397559 2.242410 2.970286 3.849263 24 H 5.883388 5.528759 3.152809 4.040292 3.780807 25 O 5.874466 4.954652 3.227576 2.342114 2.614037 26 H 6.690717 5.650168 3.901526 3.152186 3.523618 16 17 18 19 20 16 H 0.000000 17 C 2.788261 0.000000 18 H 3.792725 1.096154 0.000000 19 H 2.616997 1.095755 1.772098 0.000000 20 H 3.138837 1.094923 1.776041 1.778949 0.000000 21 C 2.785008 2.523035 2.750102 2.798327 3.478186 22 H 3.782135 2.732546 2.502249 3.100987 3.733772 23 H 3.170527 3.487083 3.744270 3.822509 4.332421 24 H 2.600764 2.805852 3.138188 2.636380 3.814921 25 O 3.320187 2.434310 2.726684 3.390951 2.664973 26 H 4.076393 2.670725 2.557034 3.667381 3.031450 21 22 23 24 25 21 C 0.000000 22 H 1.096543 0.000000 23 H 1.094497 1.768283 0.000000 24 H 1.095341 1.769634 1.777582 0.000000 25 O 2.441886 2.743467 2.682756 3.394622 0.000000 26 H 2.535437 2.428417 2.816801 3.568560 0.971283 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713414 -0.000835 -0.007243 2 6 0 -0.314831 0.546978 0.346278 3 6 0 0.800458 -0.441080 0.000676 4 6 0 2.193177 -0.001337 0.012866 5 6 0 2.554112 1.420653 0.057274 6 1 0 3.629348 1.594975 0.079811 7 1 0 2.116563 1.914240 -0.825728 8 1 0 2.061141 1.899538 0.914995 9 6 0 3.259028 -1.007997 -0.034966 10 1 0 4.060891 -0.701084 -0.716500 11 1 0 3.719937 -0.997442 0.970194 12 1 0 2.905488 -2.017673 -0.246345 13 1 0 0.735435 -1.390373 0.550571 14 1 0 0.661870 -0.774392 -1.053871 15 1 0 -0.171582 1.475948 -0.215382 16 1 0 -0.279909 0.797822 1.412022 17 6 0 -2.759480 1.107610 0.175026 18 1 0 -3.752932 0.743276 -0.111102 19 1 0 -2.809864 1.438533 1.218400 20 1 0 -2.515411 1.970324 -0.453472 21 6 0 -2.088922 -1.236445 0.824229 22 1 0 -3.095971 -1.577281 0.555734 23 1 0 -1.399780 -2.068370 0.648427 24 1 0 -2.090303 -1.005832 1.895017 25 8 0 -1.615355 -0.351814 -1.401973 26 1 0 -2.432841 -0.812987 -1.651826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9721507 0.7627873 0.7027196 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4262107696 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.35D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000402 0.000005 -0.000028 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1735. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1727 928. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1735. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-14 for 1333 1302. Error on total polarization charges = 0.00744 SCF Done: E(RB3LYP) = -390.112231336 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014565 -0.000019869 -0.000016673 2 6 -0.000023714 0.000004561 -0.000022663 3 6 0.000057819 0.000031390 0.000020913 4 6 0.000014850 -0.000014762 0.000007913 5 6 0.000019806 0.000027388 0.000001438 6 1 -0.000002898 -0.000008821 0.000000566 7 1 -0.000004872 -0.000009219 -0.000003573 8 1 0.000002736 -0.000007528 0.000000237 9 6 -0.000016773 0.000035214 -0.000016986 10 1 0.000004503 -0.000005446 0.000003540 11 1 -0.000002755 -0.000009257 0.000004342 12 1 0.000000043 -0.000003604 -0.000006150 13 1 -0.000018437 -0.000007624 0.000010143 14 1 -0.000017694 -0.000003959 -0.000004974 15 1 0.000011100 -0.000003330 0.000001460 16 1 0.000003937 0.000003244 -0.000007926 17 6 -0.000001463 -0.000009136 0.000007474 18 1 0.000002225 -0.000003031 0.000000794 19 1 -0.000002900 -0.000000010 -0.000000233 20 1 -0.000003136 -0.000002609 0.000003991 21 6 -0.000004855 0.000009339 -0.000006423 22 1 -0.000000972 -0.000000709 0.000005797 23 1 -0.000000672 0.000001613 -0.000002337 24 1 -0.000002942 -0.000007051 0.000003158 25 8 -0.000004238 -0.000001591 0.000045563 26 1 0.000005864 0.000004809 -0.000029391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057819 RMS 0.000013987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031223 RMS 0.000007187 Search for a local minimum. Step number 24 out of a maximum of 138 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 17 18 19 20 21 22 23 24 DE= -2.30D-07 DEPred=-1.93D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.23D-03 DXMaxT set to 5.97D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 -1 1 0 -1 1 0 1 1 -1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00126 0.00197 0.00243 0.00268 0.00275 Eigenvalues --- 0.00317 0.00481 0.00574 0.02111 0.02678 Eigenvalues --- 0.03851 0.04108 0.04447 0.04802 0.04976 Eigenvalues --- 0.05395 0.05448 0.05554 0.05566 0.06055 Eigenvalues --- 0.06682 0.06841 0.06888 0.07131 0.08283 Eigenvalues --- 0.09999 0.12504 0.13134 0.14820 0.15331 Eigenvalues --- 0.15877 0.15887 0.15895 0.16007 0.16029 Eigenvalues --- 0.16072 0.16108 0.16193 0.16295 0.16520 Eigenvalues --- 0.16795 0.17290 0.18623 0.21283 0.23634 Eigenvalues --- 0.24995 0.25761 0.28187 0.28425 0.28634 Eigenvalues --- 0.28782 0.30468 0.32422 0.33311 0.33626 Eigenvalues --- 0.34051 0.34417 0.34594 0.34671 0.34785 Eigenvalues --- 0.34794 0.34811 0.34817 0.34823 0.34834 Eigenvalues --- 0.34892 0.34894 0.34913 0.35006 0.35775 Eigenvalues --- 0.37591 0.46832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 RFO step: Lambda=-6.96032244D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08680 0.09237 -0.19736 0.00461 0.02392 RFO-DIIS coefs: -0.00844 -0.00189 Iteration 1 RMS(Cart)= 0.00030276 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91601 -0.00001 -0.00004 0.00000 -0.00003 2.91597 R2 2.90067 -0.00000 0.00005 -0.00005 -0.00000 2.90067 R3 2.90249 -0.00001 -0.00001 -0.00001 -0.00002 2.90246 R4 2.72414 0.00000 0.00007 -0.00002 0.00004 2.72418 R5 2.89046 0.00003 -0.00004 0.00014 0.00010 2.89056 R6 2.06920 -0.00001 0.00001 -0.00003 -0.00001 2.06918 R7 2.07005 -0.00001 0.00001 -0.00002 -0.00002 2.07003 R8 2.76003 -0.00000 0.00003 -0.00001 0.00003 2.76005 R9 2.07678 -0.00001 0.00002 -0.00003 -0.00001 2.07677 R10 2.10632 -0.00001 -0.00008 -0.00000 -0.00008 2.10624 R11 2.77365 -0.00001 -0.00004 -0.00001 -0.00005 2.77361 R12 2.77197 -0.00002 -0.00001 -0.00007 -0.00008 2.77189 R13 2.05887 -0.00000 -0.00001 0.00000 -0.00001 2.05887 R14 2.08279 -0.00000 0.00002 -0.00003 -0.00001 2.08278 R15 2.07701 0.00000 0.00003 0.00000 0.00003 2.07704 R16 2.07153 -0.00000 -0.00001 -0.00000 -0.00001 2.07151 R17 2.08975 0.00001 0.00005 0.00001 0.00006 2.08981 R18 2.06068 0.00000 -0.00003 0.00002 -0.00000 2.06068 R19 2.07143 0.00000 -0.00002 0.00002 -0.00000 2.07143 R20 2.07068 -0.00000 0.00000 -0.00000 -0.00000 2.07067 R21 2.06910 0.00000 -0.00001 0.00001 0.00000 2.06911 R22 2.07217 -0.00001 0.00001 -0.00003 -0.00001 2.07215 R23 2.06830 -0.00000 -0.00000 0.00000 0.00000 2.06830 R24 2.06990 0.00001 -0.00002 0.00003 0.00001 2.06991 R25 1.83546 0.00003 0.00000 0.00005 0.00006 1.83551 A1 1.91145 0.00000 0.00003 -0.00002 0.00001 1.91146 A2 1.96401 0.00001 0.00004 0.00001 0.00005 1.96406 A3 1.81980 -0.00001 -0.00002 -0.00007 -0.00009 1.81971 A4 1.92841 -0.00001 -0.00001 -0.00001 -0.00002 1.92839 A5 1.91459 0.00001 -0.00003 0.00006 0.00003 1.91462 A6 1.92253 0.00000 -0.00001 0.00003 0.00002 1.92255 A7 1.96035 0.00002 -0.00012 0.00016 0.00003 1.96039 A8 1.87785 -0.00000 -0.00009 0.00005 -0.00004 1.87781 A9 1.91037 -0.00001 0.00006 -0.00007 -0.00000 1.91036 A10 1.91426 -0.00001 0.00006 -0.00012 -0.00006 1.91420 A11 1.92251 0.00000 0.00012 -0.00007 0.00005 1.92256 A12 1.87612 0.00001 -0.00002 0.00004 0.00002 1.87614 A13 2.09315 0.00000 -0.00014 0.00006 -0.00008 2.09307 A14 1.98426 -0.00001 -0.00003 -0.00008 -0.00011 1.98416 A15 1.89260 -0.00001 -0.00004 -0.00002 -0.00006 1.89254 A16 1.88842 -0.00000 -0.00007 -0.00006 -0.00013 1.88829 A17 1.78902 0.00001 0.00036 -0.00006 0.00029 1.78931 A18 1.78006 0.00001 -0.00001 0.00018 0.00017 1.78023 A19 2.12520 -0.00000 -0.00010 0.00005 -0.00004 2.12516 A20 2.07828 -0.00000 0.00009 -0.00008 0.00001 2.07829 A21 2.07965 0.00000 0.00001 0.00003 0.00003 2.07968 A22 1.98049 0.00001 0.00003 0.00005 0.00008 1.98057 A23 1.88810 0.00001 0.00002 0.00011 0.00013 1.88823 A24 1.91286 -0.00001 0.00001 -0.00018 -0.00017 1.91269 A25 1.91422 0.00000 0.00003 0.00011 0.00014 1.91436 A26 1.93562 -0.00000 0.00004 -0.00012 -0.00009 1.93554 A27 1.82557 -0.00000 -0.00014 0.00004 -0.00010 1.82547 A28 1.93869 0.00001 -0.00005 0.00016 0.00011 1.93880 A29 1.84072 -0.00001 -0.00001 -0.00013 -0.00014 1.84058 A30 1.98905 -0.00000 0.00005 -0.00003 0.00002 1.98907 A31 1.83129 -0.00000 0.00004 -0.00007 -0.00004 1.83126 A32 1.95614 0.00000 0.00001 0.00006 0.00007 1.95621 A33 1.89669 0.00000 -0.00003 -0.00002 -0.00005 1.89664 A34 1.92477 -0.00001 -0.00001 -0.00003 -0.00005 1.92472 A35 1.94173 0.00001 -0.00004 0.00005 0.00001 1.94174 A36 1.92720 0.00000 0.00003 -0.00001 0.00002 1.92722 A37 1.88311 0.00000 0.00005 -0.00003 0.00001 1.88312 A38 1.89028 0.00000 -0.00003 0.00004 0.00001 1.89029 A39 1.89533 -0.00000 0.00002 -0.00002 -0.00000 1.89533 A40 1.91987 -0.00000 0.00001 -0.00001 0.00001 1.91988 A41 1.95044 0.00000 -0.00004 0.00002 -0.00003 1.95041 A42 1.93922 -0.00000 0.00001 -0.00000 0.00000 1.93923 A43 1.87828 -0.00000 0.00002 -0.00002 0.00000 1.87829 A44 1.87932 0.00000 -0.00001 0.00001 0.00001 1.87933 A45 1.89425 0.00000 0.00001 -0.00000 0.00001 1.89426 A46 1.88308 0.00000 -0.00003 0.00006 0.00003 1.88312 D1 -3.00114 0.00000 -0.00005 0.00004 -0.00002 -3.00115 D2 -0.89276 -0.00000 -0.00012 0.00002 -0.00010 -0.89286 D3 1.14084 -0.00000 -0.00016 0.00006 -0.00010 1.14073 D4 1.12996 0.00001 -0.00009 0.00005 -0.00003 1.12992 D5 -3.04485 0.00000 -0.00015 0.00004 -0.00012 -3.04497 D6 -1.01125 0.00000 -0.00020 0.00008 -0.00012 -1.01137 D7 -0.95332 0.00001 -0.00008 0.00006 -0.00003 -0.95335 D8 1.15505 0.00000 -0.00015 0.00004 -0.00011 1.15494 D9 -3.09454 0.00000 -0.00019 0.00008 -0.00011 -3.09465 D10 3.10245 -0.00001 -0.00028 -0.00004 -0.00032 3.10213 D11 -1.09188 -0.00001 -0.00026 -0.00007 -0.00033 -1.09221 D12 1.01397 -0.00001 -0.00025 -0.00007 -0.00032 1.01365 D13 -1.00777 0.00000 -0.00022 -0.00005 -0.00027 -1.00803 D14 1.08109 -0.00000 -0.00019 -0.00008 -0.00028 1.08082 D15 -3.09625 0.00000 -0.00019 -0.00008 -0.00026 -3.09651 D16 1.11508 0.00001 -0.00026 0.00003 -0.00024 1.11485 D17 -3.07924 0.00000 -0.00024 -0.00001 -0.00024 -3.07949 D18 -0.97340 0.00001 -0.00023 -0.00000 -0.00023 -0.97363 D19 3.12021 0.00000 -0.00033 0.00025 -0.00008 3.12012 D20 -1.07779 0.00000 -0.00032 0.00023 -0.00009 -1.07788 D21 1.04087 0.00000 -0.00034 0.00024 -0.00010 1.04078 D22 0.97761 0.00000 -0.00039 0.00028 -0.00011 0.97750 D23 3.06280 0.00000 -0.00038 0.00026 -0.00012 3.06268 D24 -1.10173 0.00000 -0.00040 0.00027 -0.00013 -1.10185 D25 -1.14054 -0.00001 -0.00034 0.00019 -0.00015 -1.14070 D26 0.94465 -0.00001 -0.00033 0.00017 -0.00016 0.94449 D27 3.06331 -0.00001 -0.00035 0.00018 -0.00017 3.06314 D28 3.01260 -0.00000 -0.00031 -0.00014 -0.00046 3.01214 D29 -1.22495 -0.00000 -0.00030 -0.00018 -0.00048 -1.22543 D30 0.90142 -0.00000 -0.00034 -0.00013 -0.00047 0.90095 D31 2.92852 0.00000 0.00002 -0.00015 -0.00014 2.92838 D32 -1.08138 -0.00000 -0.00028 -0.00026 -0.00054 -1.08193 D33 0.88506 -0.00000 -0.00033 -0.00010 -0.00043 0.88463 D34 0.84124 0.00000 0.00017 -0.00024 -0.00007 0.84118 D35 3.11453 -0.00000 -0.00013 -0.00034 -0.00047 3.11406 D36 -1.20221 -0.00000 -0.00018 -0.00018 -0.00036 -1.20257 D37 -1.22032 0.00000 0.00009 -0.00018 -0.00008 -1.22040 D38 1.05296 -0.00000 -0.00020 -0.00029 -0.00049 1.05247 D39 3.01941 -0.00000 -0.00025 -0.00012 -0.00038 3.01904 D40 -0.23833 0.00000 -0.00002 0.00023 0.00022 -0.23811 D41 2.91481 -0.00000 -0.00010 0.00008 -0.00002 2.91479 D42 -2.55319 0.00001 0.00024 0.00035 0.00059 -2.55259 D43 0.59995 0.00001 0.00016 0.00020 0.00036 0.60031 D44 1.85777 -0.00000 0.00013 0.00020 0.00033 1.85810 D45 -1.27228 -0.00001 0.00004 0.00005 0.00009 -1.27219 D46 3.12325 -0.00001 0.00054 -0.00020 0.00034 3.12359 D47 -1.03173 0.00001 0.00061 0.00005 0.00066 -1.03107 D48 0.94896 0.00000 0.00045 0.00007 0.00052 0.94948 D49 -0.02989 -0.00001 0.00062 -0.00005 0.00057 -0.02932 D50 2.09831 0.00001 0.00069 0.00020 0.00090 2.09921 D51 -2.20418 0.00000 0.00054 0.00022 0.00076 -2.20342 D52 2.40092 0.00001 -0.00018 0.00030 0.00012 2.40105 D53 -1.90753 0.00000 -0.00016 0.00022 0.00006 -1.90747 D54 0.17135 -0.00001 -0.00019 0.00010 -0.00009 0.17126 D55 -0.72943 0.00000 -0.00026 0.00015 -0.00011 -0.72954 D56 1.24530 -0.00000 -0.00024 0.00007 -0.00017 1.24513 D57 -2.95901 -0.00001 -0.00027 -0.00005 -0.00032 -2.95932 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-3.366608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,17) 1.535 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5359 -DE/DX = 0.0 ! ! R4 R(1,25) 1.4416 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5296 -DE/DX = 0.0 ! ! R6 R(2,15) 1.095 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4605 -DE/DX = 0.0 ! ! R9 R(3,13) 1.099 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1146 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4678 -DE/DX = 0.0 ! ! R12 R(4,9) 1.4669 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0895 -DE/DX = 0.0 ! ! R14 R(5,7) 1.1022 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0962 -DE/DX = 0.0 ! ! R17 R(9,11) 1.1058 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0905 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0962 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0958 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0949 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0965 -DE/DX = 0.0 ! ! R23 R(21,23) 1.0945 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0953 -DE/DX = 0.0 ! ! R25 R(25,26) 0.9713 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.5181 -DE/DX = 0.0 ! ! A2 A(2,1,21) 112.5297 -DE/DX = 0.0 ! ! A3 A(2,1,25) 104.267 -DE/DX = 0.0 ! ! A4 A(17,1,21) 110.4895 -DE/DX = 0.0 ! ! A5 A(17,1,25) 109.698 -DE/DX = 0.0 ! ! A6 A(21,1,25) 110.1529 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3201 -DE/DX = 0.0 ! ! A8 A(1,2,15) 107.5927 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.456 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.679 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.1515 -DE/DX = 0.0 ! ! A12 A(15,2,16) 107.4936 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.9284 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.69 -DE/DX = 0.0 ! ! A15 A(2,3,14) 108.4381 -DE/DX = 0.0 ! ! A16 A(4,3,13) 108.1987 -DE/DX = 0.0 ! ! A17 A(4,3,14) 102.5032 -DE/DX = 0.0 ! ! A18 A(13,3,14) 101.9898 -DE/DX = 0.0 ! ! A19 A(3,4,5) 121.765 -DE/DX = 0.0 ! ! A20 A(3,4,9) 119.0768 -DE/DX = 0.0 ! ! A21 A(5,4,9) 119.1549 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.4735 -DE/DX = 0.0 ! ! A23 A(4,5,7) 108.1802 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.5989 -DE/DX = 0.0 ! ! A25 A(6,5,7) 109.6765 -DE/DX = 0.0 ! ! A26 A(6,5,8) 110.9031 -DE/DX = 0.0 ! ! A27 A(7,5,8) 104.5972 -DE/DX = 0.0 ! ! A28 A(4,9,10) 111.0786 -DE/DX = 0.0 ! ! A29 A(4,9,11) 105.4656 -DE/DX = 0.0 ! ! A30 A(4,9,12) 113.9643 -DE/DX = 0.0 ! ! A31 A(10,9,11) 104.9254 -DE/DX = 0.0 ! ! A32 A(10,9,12) 112.0784 -DE/DX = 0.0 ! ! A33 A(11,9,12) 108.6725 -DE/DX = 0.0 ! ! A34 A(1,17,18) 110.2811 -DE/DX = 0.0 ! ! A35 A(1,17,19) 111.2532 -DE/DX = 0.0 ! ! A36 A(1,17,20) 110.4207 -DE/DX = 0.0 ! ! A37 A(18,17,19) 107.894 -DE/DX = 0.0 ! ! A38 A(18,17,20) 108.3051 -DE/DX = 0.0 ! ! A39 A(19,17,20) 108.5943 -DE/DX = 0.0 ! ! A40 A(1,21,22) 110.0006 -DE/DX = 0.0 ! ! A41 A(1,21,23) 111.7518 -DE/DX = 0.0 ! ! A42 A(1,21,24) 111.1093 -DE/DX = 0.0 ! ! A43 A(22,21,23) 107.6177 -DE/DX = 0.0 ! ! A44 A(22,21,24) 107.6771 -DE/DX = 0.0 ! ! A45 A(23,21,24) 108.5328 -DE/DX = 0.0 ! ! A46 A(1,25,26) 107.8928 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -171.9524 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) -51.1514 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 65.3651 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 64.7419 -DE/DX = 0.0 ! ! D5 D(21,1,2,15) -174.457 -DE/DX = 0.0 ! ! D6 D(21,1,2,16) -57.9405 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -54.6214 -DE/DX = 0.0 ! ! D8 D(25,1,2,15) 66.1796 -DE/DX = 0.0 ! ! D9 D(25,1,2,16) -177.3038 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 177.7572 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -62.5601 -DE/DX = 0.0 ! ! D12 D(2,1,17,20) 58.096 -DE/DX = 0.0 ! ! D13 D(21,1,17,18) -57.7407 -DE/DX = 0.0 ! ! D14 D(21,1,17,19) 61.942 -DE/DX = 0.0 ! ! D15 D(21,1,17,20) -177.402 -DE/DX = 0.0 ! ! D16 D(25,1,17,18) 63.8896 -DE/DX = 0.0 ! ! D17 D(25,1,17,19) -176.4276 -DE/DX = 0.0 ! ! D18 D(25,1,17,20) -55.7716 -DE/DX = 0.0 ! ! D19 D(2,1,21,22) 178.7746 -DE/DX = 0.0 ! ! D20 D(2,1,21,23) -61.7526 -DE/DX = 0.0 ! ! D21 D(2,1,21,24) 59.6375 -DE/DX = 0.0 ! ! D22 D(17,1,21,22) 56.0129 -DE/DX = 0.0 ! ! D23 D(17,1,21,23) 175.4856 -DE/DX = 0.0 ! ! D24 D(17,1,21,24) -63.1242 -DE/DX = 0.0 ! ! D25 D(25,1,21,22) -65.3484 -DE/DX = 0.0 ! ! D26 D(25,1,21,23) 54.1244 -DE/DX = 0.0 ! ! D27 D(25,1,21,24) 175.5146 -DE/DX = 0.0 ! ! D28 D(2,1,25,26) 172.609 -DE/DX = 0.0 ! ! D29 D(17,1,25,26) -70.1844 -DE/DX = 0.0 ! ! D30 D(21,1,25,26) 51.6476 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) 167.7916 -DE/DX = 0.0 ! ! D32 D(1,2,3,13) -61.9588 -DE/DX = 0.0 ! ! D33 D(1,2,3,14) 50.7104 -DE/DX = 0.0 ! ! D34 D(15,2,3,4) 48.1997 -DE/DX = 0.0 ! ! D35 D(15,2,3,13) 178.4493 -DE/DX = 0.0 ! ! D36 D(15,2,3,14) -68.8815 -DE/DX = 0.0 ! ! D37 D(16,2,3,4) -69.9193 -DE/DX = 0.0 ! ! D38 D(16,2,3,13) 60.3303 -DE/DX = 0.0 ! ! D39 D(16,2,3,14) 172.9995 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -13.6551 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 167.0062 -DE/DX = 0.0 ! ! D42 D(13,3,4,5) -146.2868 -DE/DX = 0.0 ! ! D43 D(13,3,4,9) 34.3745 -DE/DX = 0.0 ! ! D44 D(14,3,4,5) 106.4422 -DE/DX = 0.0 ! ! D45 D(14,3,4,9) -72.8965 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 178.9493 -DE/DX = 0.0 ! ! D47 D(3,4,5,7) -59.1137 -DE/DX = 0.0 ! ! D48 D(3,4,5,8) 54.3714 -DE/DX = 0.0 ! ! D49 D(9,4,5,6) -1.7125 -DE/DX = 0.0 ! ! D50 D(9,4,5,7) 120.2245 -DE/DX = 0.0 ! ! D51 D(9,4,5,8) -126.2904 -DE/DX = 0.0 ! ! D52 D(3,4,9,10) 137.5627 -DE/DX = 0.0 ! ! D53 D(3,4,9,11) -109.2932 -DE/DX = 0.0 ! ! D54 D(3,4,9,12) 9.8177 -DE/DX = 0.0 ! ! D55 D(5,4,9,10) -41.7935 -DE/DX = 0.0 ! ! D56 D(5,4,9,11) 71.3506 -DE/DX = 0.0 ! ! D57 D(5,4,9,12) -169.5385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025690 -0.057121 0.002996 2 6 0 -0.068388 -0.275391 1.529968 3 6 0 1.302311 -0.087377 2.182200 4 6 0 1.410515 0.010598 3.635431 5 6 0 0.233734 0.229628 4.484853 6 1 0 0.466514 0.262781 5.548687 7 1 0 -0.239760 1.176704 4.178879 8 1 0 -0.522394 -0.539317 4.272653 9 6 0 2.732884 -0.098707 4.260796 10 1 0 2.855013 0.644570 5.057219 11 1 0 2.733790 -1.075143 4.779900 12 1 0 3.561110 -0.079515 3.551718 13 1 0 2.060921 -0.799680 1.828782 14 1 0 1.723628 0.887069 1.842612 15 1 0 -0.777704 0.446598 1.947783 16 1 0 -0.454112 -1.277941 1.744590 17 6 0 -1.455309 -0.061375 -0.555839 18 1 0 -1.442147 0.132545 -1.634623 19 1 0 -1.942273 -1.029496 -0.393709 20 1 0 -2.056208 0.716751 -0.073868 21 6 0 0.836260 -1.104605 -0.717353 22 1 0 0.820095 -0.924126 -1.798820 23 1 0 1.880068 -1.065201 -0.390495 24 1 0 0.454898 -2.116553 -0.543292 25 8 0 0.552855 1.254065 -0.152408 26 1 0 0.713800 1.398913 -1.099248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543084 0.000000 3 C 2.552142 1.529566 0.000000 4 C 3.906642 2.588806 1.460544 0.000000 5 C 4.498507 3.012917 2.558233 1.467754 0.000000 6 H 5.576674 4.089725 3.486317 2.148321 1.089509 7 H 4.359604 3.025670 2.821810 2.092498 1.102166 8 H 4.325413 2.792508 2.811369 2.108221 1.099107 9 C 5.073492 3.916090 2.523337 1.466864 2.530564 10 H 5.859692 4.672698 3.348487 2.123671 2.714937 11 H 5.609805 4.365073 3.126158 2.059053 2.835447 12 H 5.045697 4.159218 2.641555 2.154109 3.469544 13 H 2.870337 2.213171 1.098986 2.084120 3.384198 14 H 2.708467 2.158792 1.114618 2.020011 3.103780 15 H 2.145100 1.094973 2.160217 2.797597 2.739855 16 H 2.169585 1.095423 2.166557 2.951685 3.202333 17 C 1.534968 2.513950 3.886129 5.077881 5.324108 18 H 2.173504 3.473940 4.706225 5.993832 6.345549 19 H 2.185448 2.789382 4.248555 5.343871 5.488239 20 H 2.174348 2.740085 4.125059 5.125985 5.124750 21 C 1.535931 2.560553 3.107951 4.529920 5.404272 22 H 2.171081 3.505865 4.096486 5.545574 6.415568 23 H 2.191569 2.847535 2.812242 4.193555 5.306224 24 H 2.184183 2.821721 3.501995 4.785363 5.552992 25 O 1.441553 2.357025 2.794914 4.077930 4.759779 26 H 1.970234 3.213703 3.650110 4.982973 5.725371 6 7 8 9 10 6 H 0.000000 7 H 1.791773 0.000000 8 H 1.802655 1.741667 0.000000 9 C 2.631686 3.235738 3.284983 0.000000 10 H 2.468244 3.260716 3.663879 1.096206 0.000000 11 H 2.742556 3.778100 3.338734 1.105847 1.746143 12 H 3.698861 4.051917 4.172070 1.090467 1.813672 13 H 4.184334 3.836949 3.565643 2.618699 3.624809 14 H 3.962962 3.065441 3.603373 2.799637 3.416510 15 H 3.814233 2.408366 2.538155 4.239294 4.785856 16 H 4.206249 3.463667 2.634640 4.228336 5.061607 17 C 6.408098 5.042614 4.940961 6.382972 7.112219 18 H 7.433700 6.027670 6.016083 7.227747 7.969222 19 H 6.540972 5.354851 4.902170 6.662423 7.451783 20 H 6.179267 4.647246 4.777294 6.510736 7.103052 21 C 6.424151 5.507747 5.202466 5.421344 6.362441 22 H 7.451150 6.424147 6.230020 6.407731 7.321678 23 H 6.247844 5.513528 5.271938 4.826584 5.792359 24 H 6.540151 5.798878 5.161017 5.686843 6.689550 25 O 5.787278 4.403892 4.894236 5.104791 5.728143 26 H 6.748851 5.368173 5.843136 5.920273 6.561700 11 12 13 14 15 11 H 0.000000 12 H 1.784423 0.000000 13 H 3.039363 2.395351 0.000000 14 H 3.674012 2.689176 1.720197 0.000000 15 H 4.761005 4.655610 3.102444 2.541994 0.000000 16 H 4.406467 4.563326 2.561487 3.072366 1.766361 17 C 6.859037 6.483580 4.312237 4.093624 2.642974 18 H 7.748746 7.209416 5.013552 4.762625 3.657014 19 H 6.973800 6.837842 4.584523 4.702466 3.002942 20 H 7.050818 6.732991 4.782300 4.241351 2.407204 21 C 5.815606 5.167260 2.841756 3.362678 3.480525 22 H 6.853072 6.070814 3.835966 4.166152 4.297543 23 H 5.240412 4.397559 2.242410 2.970286 3.849263 24 H 5.883388 5.528759 3.152809 4.040292 3.780807 25 O 5.874466 4.954652 3.227576 2.342114 2.614037 26 H 6.690717 5.650168 3.901526 3.152186 3.523618 16 17 18 19 20 16 H 0.000000 17 C 2.788261 0.000000 18 H 3.792725 1.096154 0.000000 19 H 2.616997 1.095755 1.772098 0.000000 20 H 3.138837 1.094923 1.776041 1.778949 0.000000 21 C 2.785008 2.523035 2.750102 2.798327 3.478186 22 H 3.782135 2.732546 2.502249 3.100987 3.733772 23 H 3.170527 3.487083 3.744270 3.822509 4.332421 24 H 2.600764 2.805852 3.138188 2.636380 3.814921 25 O 3.320187 2.434310 2.726684 3.390951 2.664973 26 H 4.076393 2.670725 2.557034 3.667381 3.031450 21 22 23 24 25 21 C 0.000000 22 H 1.096543 0.000000 23 H 1.094497 1.768283 0.000000 24 H 1.095341 1.769634 1.777582 0.000000 25 O 2.441886 2.743467 2.682756 3.394622 0.000000 26 H 2.535437 2.428417 2.816801 3.568560 0.971283 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713414 -0.000835 -0.007243 2 6 0 -0.314831 0.546978 0.346278 3 6 0 0.800458 -0.441080 0.000676 4 6 0 2.193177 -0.001337 0.012866 5 6 0 2.554112 1.420653 0.057274 6 1 0 3.629348 1.594975 0.079811 7 1 0 2.116563 1.914240 -0.825728 8 1 0 2.061141 1.899538 0.914995 9 6 0 3.259028 -1.007997 -0.034966 10 1 0 4.060891 -0.701084 -0.716500 11 1 0 3.719937 -0.997442 0.970194 12 1 0 2.905488 -2.017673 -0.246345 13 1 0 0.735435 -1.390373 0.550571 14 1 0 0.661870 -0.774392 -1.053871 15 1 0 -0.171582 1.475948 -0.215382 16 1 0 -0.279909 0.797822 1.412022 17 6 0 -2.759480 1.107610 0.175026 18 1 0 -3.752932 0.743276 -0.111102 19 1 0 -2.809864 1.438533 1.218400 20 1 0 -2.515411 1.970324 -0.453472 21 6 0 -2.088922 -1.236445 0.824229 22 1 0 -3.095971 -1.577281 0.555734 23 1 0 -1.399780 -2.068370 0.648427 24 1 0 -2.090303 -1.005832 1.895017 25 8 0 -1.615355 -0.351814 -1.401973 26 1 0 -2.432841 -0.812987 -1.651826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9721507 0.7627873 0.7027196 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15284 -10.34148 -10.25546 -10.23762 -10.23195 Alpha occ. eigenvalues -- -10.23165 -10.20684 -10.18081 -10.17783 -1.02566 Alpha occ. eigenvalues -- -0.89779 -0.81199 -0.76398 -0.75874 -0.69692 Alpha occ. eigenvalues -- -0.68270 -0.58531 -0.57964 -0.51757 -0.51382 Alpha occ. eigenvalues -- -0.49644 -0.48689 -0.45745 -0.45115 -0.43746 Alpha occ. eigenvalues -- -0.43532 -0.42142 -0.41755 -0.41107 -0.39626 Alpha occ. eigenvalues -- -0.38305 -0.37468 -0.35969 -0.35357 -0.32929 Alpha occ. eigenvalues -- -0.27751 Alpha virt. eigenvalues -- -0.14317 0.05826 0.07575 0.09666 0.10062 Alpha virt. eigenvalues -- 0.11080 0.11848 0.12214 0.13526 0.13720 Alpha virt. eigenvalues -- 0.14364 0.14830 0.16071 0.16518 0.17170 Alpha virt. eigenvalues -- 0.17369 0.18866 0.21463 0.21950 0.22377 Alpha virt. eigenvalues -- 0.22738 0.24355 0.25357 0.26104 0.28312 Alpha virt. eigenvalues -- 0.30674 0.46571 0.47126 0.49500 0.50117 Alpha virt. eigenvalues -- 0.53102 0.53294 0.54092 0.56619 0.58041 Alpha virt. eigenvalues -- 0.58483 0.59666 0.62698 0.64352 0.66645 Alpha virt. eigenvalues -- 0.67489 0.69150 0.70680 0.70825 0.73025 Alpha virt. eigenvalues -- 0.75407 0.78447 0.79342 0.80235 0.81784 Alpha virt. eigenvalues -- 0.83248 0.84725 0.86089 0.87412 0.87504 Alpha virt. eigenvalues -- 0.89154 0.89911 0.90372 0.90591 0.91616 Alpha virt. eigenvalues -- 0.92290 0.92511 0.94806 0.96403 0.98956 Alpha virt. eigenvalues -- 1.00368 1.01980 1.03933 1.06242 1.07111 Alpha virt. eigenvalues -- 1.11078 1.21715 1.28053 1.32414 1.33008 Alpha virt. eigenvalues -- 1.35779 1.38125 1.39533 1.43859 1.53945 Alpha virt. eigenvalues -- 1.58299 1.63451 1.64520 1.70516 1.73024 Alpha virt. eigenvalues -- 1.76123 1.79209 1.80421 1.82895 1.85774 Alpha virt. eigenvalues -- 1.86940 1.88064 1.89127 1.91699 1.94189 Alpha virt. eigenvalues -- 1.99363 2.01920 2.04505 2.06524 2.08472 Alpha virt. eigenvalues -- 2.10196 2.14994 2.17408 2.21268 2.21852 Alpha virt. eigenvalues -- 2.23147 2.24363 2.25151 2.28256 2.29128 Alpha virt. eigenvalues -- 2.32763 2.35139 2.36764 2.42999 2.45649 Alpha virt. eigenvalues -- 2.48482 2.57102 2.60120 2.64878 2.69598 Alpha virt. eigenvalues -- 2.72585 2.80308 2.87595 2.92454 3.78652 Alpha virt. eigenvalues -- 4.03747 4.18396 4.21600 4.27248 4.29761 Alpha virt. eigenvalues -- 4.34437 4.48365 4.65366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.574489 0.374014 -0.022751 0.003617 0.000161 -0.000002 2 C 0.374014 5.141855 0.338728 -0.038225 -0.005189 0.000214 3 C -0.022751 0.338728 5.185230 0.396360 -0.061509 0.004354 4 C 0.003617 -0.038225 0.396360 4.703511 0.395533 -0.029461 5 C 0.000161 -0.005189 -0.061509 0.395533 5.191475 0.373774 6 H -0.000002 0.000214 0.004354 -0.029461 0.373774 0.465166 7 H -0.000056 -0.000256 -0.002019 -0.018853 0.349865 -0.018598 8 H 0.000014 0.002915 -0.006291 -0.019831 0.353508 -0.020505 9 C -0.000077 0.003906 -0.048670 0.395676 -0.058707 -0.004582 10 H 0.000001 -0.000081 0.002546 -0.023233 -0.003673 0.002583 11 H 0.000000 -0.000190 0.000122 -0.014107 -0.002035 0.000625 12 H -0.000005 0.000170 -0.003384 -0.033580 0.004402 0.000092 13 H -0.002759 -0.031800 0.359175 -0.031946 0.003933 -0.000100 14 H -0.007719 -0.036366 0.328325 -0.017916 0.000545 -0.000116 15 H -0.028583 0.365599 -0.035981 -0.008732 0.004417 0.000082 16 H -0.026984 0.370436 -0.034659 -0.003031 -0.000370 -0.000027 17 C 0.390966 -0.067829 0.004726 -0.000083 -0.000010 -0.000000 18 H -0.024548 0.005275 -0.000148 0.000001 0.000000 -0.000000 19 H -0.024099 -0.001416 -0.000089 -0.000006 0.000001 -0.000000 20 H -0.024814 -0.007641 -0.000024 -0.000001 -0.000005 0.000000 21 C 0.377940 -0.061145 -0.008401 0.000146 0.000002 0.000000 22 H -0.025555 0.005527 0.000030 -0.000000 0.000000 -0.000000 23 H -0.026821 -0.008261 0.001619 0.000114 -0.000002 0.000000 24 H -0.022627 -0.002877 0.000315 -0.000018 0.000001 0.000000 25 O 0.234542 -0.068839 -0.006749 0.000225 0.000002 0.000000 26 H -0.021374 0.008200 0.000428 0.000010 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000056 0.000014 -0.000077 0.000001 0.000000 -0.000005 2 C -0.000256 0.002915 0.003906 -0.000081 -0.000190 0.000170 3 C -0.002019 -0.006291 -0.048670 0.002546 0.000122 -0.003384 4 C -0.018853 -0.019831 0.395676 -0.023233 -0.014107 -0.033580 5 C 0.349865 0.353508 -0.058707 -0.003673 -0.002035 0.004402 6 H -0.018598 -0.020505 -0.004582 0.002583 0.000625 0.000092 7 H 0.440372 -0.016036 0.001853 -0.000326 0.000228 -0.000190 8 H -0.016036 0.448366 0.002496 0.000203 -0.000573 -0.000103 9 C 0.001853 0.002496 5.179481 0.359908 0.340847 0.374799 10 H -0.000326 0.000203 0.359908 0.452945 -0.016290 -0.020705 11 H 0.000228 -0.000573 0.340847 -0.016290 0.444193 -0.017898 12 H -0.000190 -0.000103 0.374799 -0.020705 -0.017898 0.465091 13 H 0.000142 -0.000356 -0.004503 0.000291 -0.000589 0.003231 14 H -0.000801 0.000435 -0.002751 -0.000674 0.000392 0.000684 15 H 0.002216 -0.001113 0.000031 0.000007 -0.000005 0.000002 16 H -0.000133 0.002281 -0.000068 -0.000005 0.000044 0.000000 17 C 0.000005 -0.000000 0.000001 -0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 19 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 20 H -0.000003 0.000001 0.000000 -0.000000 0.000000 0.000000 21 C -0.000001 -0.000001 -0.000007 -0.000000 0.000000 -0.000001 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 0.000007 -0.000000 -0.000001 0.000002 24 H 0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 25 O 0.000008 0.000001 0.000002 0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.002759 -0.007719 -0.028583 -0.026984 0.390966 -0.024548 2 C -0.031800 -0.036366 0.365599 0.370436 -0.067829 0.005275 3 C 0.359175 0.328325 -0.035981 -0.034659 0.004726 -0.000148 4 C -0.031946 -0.017916 -0.008732 -0.003031 -0.000083 0.000001 5 C 0.003933 0.000545 0.004417 -0.000370 -0.000010 0.000000 6 H -0.000100 -0.000116 0.000082 -0.000027 -0.000000 -0.000000 7 H 0.000142 -0.000801 0.002216 -0.000133 0.000005 -0.000000 8 H -0.000356 0.000435 -0.001113 0.002281 -0.000000 -0.000000 9 C -0.004503 -0.002751 0.000031 -0.000068 0.000001 -0.000000 10 H 0.000291 -0.000674 0.000007 -0.000005 -0.000000 0.000000 11 H -0.000589 0.000392 -0.000005 0.000044 -0.000000 0.000000 12 H 0.003231 0.000684 0.000002 0.000000 0.000000 -0.000000 13 H 0.474069 -0.017817 0.003905 -0.002633 -0.000014 0.000002 14 H -0.017817 0.451982 -0.002021 0.003901 0.000659 -0.000011 15 H 0.003905 -0.002021 0.552703 -0.028976 -0.007848 -0.000007 16 H -0.002633 0.003901 -0.028976 0.532763 -0.000636 -0.000081 17 C -0.000014 0.000659 -0.007848 -0.000636 5.193851 0.363138 18 H 0.000002 -0.000011 -0.000007 -0.000081 0.363138 0.556799 19 H 0.000004 -0.000027 0.000364 0.001560 0.350127 -0.026423 20 H 0.000000 0.000006 0.005722 0.000056 0.363206 -0.028154 21 C 0.003937 -0.000077 0.005961 -0.002793 -0.073517 -0.006021 22 H -0.000146 -0.000053 -0.000159 -0.000016 -0.006941 0.004407 23 H 0.002946 0.001035 -0.000101 0.000215 0.005693 -0.000069 24 H -0.000020 0.000013 -0.000100 0.001934 0.000340 0.000068 25 O -0.000358 0.022629 0.000940 0.003035 -0.051884 -0.001210 26 H -0.000063 -0.000974 -0.000198 -0.000240 -0.002626 0.003294 19 20 21 22 23 24 1 C -0.024099 -0.024814 0.377940 -0.025555 -0.026821 -0.022627 2 C -0.001416 -0.007641 -0.061145 0.005527 -0.008261 -0.002877 3 C -0.000089 -0.000024 -0.008401 0.000030 0.001619 0.000315 4 C -0.000006 -0.000001 0.000146 -0.000000 0.000114 -0.000018 5 C 0.000001 -0.000005 0.000002 0.000000 -0.000002 0.000001 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 -0.000003 -0.000001 -0.000000 -0.000000 0.000000 8 H 0.000001 0.000001 -0.000001 -0.000000 0.000000 -0.000001 9 C -0.000000 0.000000 -0.000007 -0.000000 0.000007 0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 12 H 0.000000 0.000000 -0.000001 -0.000000 0.000002 0.000000 13 H 0.000004 0.000000 0.003937 -0.000146 0.002946 -0.000020 14 H -0.000027 0.000006 -0.000077 -0.000053 0.001035 0.000013 15 H 0.000364 0.005722 0.005961 -0.000159 -0.000101 -0.000100 16 H 0.001560 0.000056 -0.002793 -0.000016 0.000215 0.001934 17 C 0.350127 0.363206 -0.073517 -0.006941 0.005693 0.000340 18 H -0.026423 -0.028154 -0.006021 0.004407 -0.000069 0.000068 19 H 0.566192 -0.026199 -0.000076 0.000167 -0.000108 0.000354 20 H -0.026199 0.555131 0.005863 -0.000028 -0.000187 -0.000116 21 C -0.000076 0.005863 5.210734 0.365311 0.364325 0.352106 22 H 0.000167 -0.000028 0.365311 0.551669 -0.028984 -0.026208 23 H -0.000108 -0.000187 0.364325 -0.028984 0.552321 -0.025978 24 H 0.000354 -0.000116 0.352106 -0.026208 -0.025978 0.557225 25 O 0.003614 0.001194 -0.049962 -0.001956 0.000939 0.003515 26 H -0.000147 -0.000429 -0.004981 0.004396 -0.000318 -0.000063 25 26 1 C 0.234542 -0.021374 2 C -0.068839 0.008200 3 C -0.006749 0.000428 4 C 0.000225 0.000010 5 C 0.000002 0.000000 6 H 0.000000 -0.000000 7 H 0.000008 -0.000000 8 H 0.000001 -0.000000 9 C 0.000002 -0.000000 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000000 -0.000000 13 H -0.000358 -0.000063 14 H 0.022629 -0.000974 15 H 0.000940 -0.000198 16 H 0.003035 -0.000240 17 C -0.051884 -0.002626 18 H -0.001210 0.003294 19 H 0.003614 -0.000147 20 H 0.001194 -0.000429 21 C -0.049962 -0.004981 22 H -0.001956 0.004396 23 H 0.000939 -0.000318 24 H 0.003515 -0.000063 25 O 8.338271 0.235999 26 H 0.235999 0.363443 Mulliken charges: 1 1 C 0.303029 2 C -0.286724 3 C -0.391283 4 C 0.343831 5 C -0.546121 6 H 0.226502 7 H 0.262583 8 H 0.254589 9 C -0.539643 10 H 0.246502 11 H 0.265237 12 H 0.227391 13 H 0.241469 14 H 0.276713 15 H 0.171875 16 H 0.184428 17 C -0.461324 18 H 0.153686 19 H 0.156206 20 H 0.156422 21 C -0.479343 22 H 0.158537 23 H 0.161612 24 H 0.162137 25 O -0.663954 26 H 0.415644 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303029 2 C 0.069579 3 C 0.126898 4 C 0.343831 5 C 0.197553 9 C 0.199487 17 C 0.004991 21 C 0.002943 25 O -0.248311 Electronic spatial extent (au): = 1764.1793 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7801 Y= -0.3877 Z= 1.0535 Tot= 7.8607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2180 YY= -48.0917 ZZ= -54.0260 XY= 2.1838 XZ= 1.1847 YZ= 1.0738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.2272 YY= -7.6464 ZZ= -13.5808 XY= 2.1838 XZ= 1.1847 YZ= 1.0738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.1813 YYY= 0.0247 ZZZ= -2.7377 XYY= 13.2404 XXY= -10.9797 XXZ= -8.3537 XZZ= 2.4071 YZZ= -1.6082 YYZ= -3.5821 XYZ= -5.0323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1308.8300 YYYY= -374.3219 ZZZZ= -195.7153 XXXY= 15.1351 XXXZ= 46.3169 YYYX= 9.8723 YYYZ= 2.8741 ZZZX= 16.2053 ZZZY= 9.8920 XXYY= -305.6340 XXZZ= -286.7790 YYZZ= -92.9794 XXYZ= 10.8232 YYXZ= 8.8203 ZZXY= 7.4956 N-N= 4.844262107696D+02 E-N=-1.860950988273D+03 KE= 3.862442877112D+02 B after Tr= 0.053515 -0.016328 -0.059107 Rot= 0.999859 0.010669 0.001628 0.012866 Ang= 1.92 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,9,B11,4,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,3,D12,0 H,2,B15,1,A14,3,D13,0 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 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 H,21,B22,1,A21,2,D20,0 H,21,B23,1,A22,2,D21,0 O,1,B24,2,A23,3,D22,0 H,25,B25,1,A24,2,D23,0 Variables: B1=1.5430839 B2=1.52956562 B3=1.46054394 B4=1.46775445 B5=1.08950884 B6=1.10216585 B7=1.09910682 B8=1.46686379 B9=1.09620596 B10=1.10584664 B11=1.09046663 B12=1.09898558 B13=1.1146179 B14=1.09497314 B15=1.0954233 B16=1.53496798 B17=1.09615392 B18=1.09575463 B19=1.09492272 B20=1.53593076 B21=1.09654283 B22=1.094497 B23=1.09534128 B24=1.4415525 B25=0.97128311 A1=112.3200633 A2=119.92838171 A3=121.76500995 A4=113.47352619 A5=108.18023305 A6=109.59892901 A7=119.07679295 A8=111.07863253 A9=105.46561803 A10=113.96425227 A11=113.68998299 A12=108.43806143 A13=107.59270237 A14=109.45597425 A15=109.51808368 A16=110.28112197 A17=111.253165 A18=110.42066358 A19=112.52969168 A20=110.00057669 A21=111.75181407 A22=111.10925376 A23=104.26703594 A24=107.89275169 D1=167.79160814 D2=-13.6551464 D3=178.94926238 D4=-59.11365126 D5=54.371377 D6=167.00615323 D7=137.56269031 D8=-109.29321177 D9=9.81765152 D10=-61.95878289 D11=50.71039756 D12=120.80105661 D13=-122.68243014 D14=-171.95244219 D15=177.75720187 D16=-62.56005482 D17=58.09596906 D18=64.74191949 D19=178.77461003 D20=-61.75263833 D21=59.63752465 D22=-54.62141499 D23=172.60898627 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H17O1(1+)\BESSELMAN\24-Dec -2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\C8H17O(+1) tertiary cation\\1,1\C,-0.0256897649,-0.057120814 5,0.0029961746\C,-0.0683879713,-0.2753913104,1.5299679421\C,1.30231078 94,-0.0873768221,2.1821998362\C,1.4105148935,0.0105975591,3.635431233\ C,0.2337344856,0.2296277761,4.4848526516\H,0.4665144616,0.2627812199,5 .5486871544\H,-0.2397599623,1.1767036779,4.1788790985\H,-0.5223941338, -0.539317427,4.2726532688\C,2.7328844271,-0.0987074942,4.260795604\H,2 .8550129597,0.6445702381,5.0572190762\H,2.7337901707,-1.0751432723,4.7 798997691\H,3.5611099652,-0.0795149741,3.551717622\H,2.0609214462,-0.7 996795824,1.8287823134\H,1.7236280154,0.8870690017,1.8426115804\H,-0.7 777035281,0.446597617,1.9477832117\H,-0.4541123389,-1.2779411092,1.744 5904297\C,-1.4553093184,-0.0613754977,-0.5558387991\H,-1.4421472494,0. 1325445484,-1.6346229273\H,-1.9422734122,-1.0294964056,-0.3937089741\H ,-2.0562075362,0.7167513626,-0.0738681748\C,0.8362597589,-1.1046053292 ,-0.7173527012\H,0.8200948883,-0.9241257066,-1.798820218\H,1.880067715 1,-1.0652012482,-0.3904949947\H,0.4548980928,-2.1165532621,-0.54329183 44\O,0.5528547199,1.2540654959,-0.1524076715\H,0.713800225,1.398912767 3,-1.0992480415\\Version=ES64L-G16RevC.01\State=1-A\HF=-390.1122313\RM SD=4.119e-09\RMSF=1.399e-05\Dipole=1.2015412,-0.3663492,2.8260253\Quad rupole=-3.8500469,-10.2495332,14.0995801,-0.0618094,6.031254,0.0330901 \PG=C01 [X(C8H17O1)]\\@ The archive entry for this job was punched. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 2 hours 25 minutes 10.5 seconds. Elapsed time: 0 days 0 hours 12 minutes 23.5 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:12:38 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-13362/556340/Gau-7880.chk" -------------------------- C8H17O(+1) tertiary cation -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0256897649,-0.0571208145,0.0029961746 C,0,-0.0683879713,-0.2753913104,1.5299679421 C,0,1.3023107894,-0.0873768221,2.1821998362 C,0,1.4105148935,0.0105975591,3.635431233 C,0,0.2337344856,0.2296277761,4.4848526516 H,0,0.4665144616,0.2627812199,5.5486871544 H,0,-0.2397599623,1.1767036779,4.1788790985 H,0,-0.5223941338,-0.539317427,4.2726532688 C,0,2.7328844271,-0.0987074942,4.260795604 H,0,2.8550129597,0.6445702381,5.0572190762 H,0,2.7337901707,-1.0751432723,4.7798997691 H,0,3.5611099652,-0.0795149741,3.551717622 H,0,2.0609214462,-0.7996795824,1.8287823134 H,0,1.7236280154,0.8870690017,1.8426115804 H,0,-0.7777035281,0.446597617,1.9477832117 H,0,-0.4541123389,-1.2779411092,1.7445904297 C,0,-1.4553093184,-0.0613754977,-0.5558387991 H,0,-1.4421472494,0.1325445484,-1.6346229273 H,0,-1.9422734122,-1.0294964056,-0.3937089741 H,0,-2.0562075362,0.7167513626,-0.0738681748 C,0,0.8362597589,-1.1046053292,-0.7173527012 H,0,0.8200948883,-0.9241257066,-1.798820218 H,0,1.8800677151,-1.0652012482,-0.3904949947 H,0,0.4548980928,-2.1165532621,-0.5432918344 O,0,0.5528547199,1.2540654959,-0.1524076715 H,0,0.713800225,1.3989127673,-1.0992480415 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.535 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.5359 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.4416 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5296 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.095 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0954 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4605 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.099 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1146 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4678 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.4669 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0895 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.1022 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.0991 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0962 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.1058 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0958 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.0965 calculate D2E/DX2 analytically ! ! R23 R(21,23) 1.0945 calculate D2E/DX2 analytically ! ! R24 R(21,24) 1.0953 calculate D2E/DX2 analytically ! ! R25 R(25,26) 0.9713 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.5181 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 112.5297 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 104.267 calculate D2E/DX2 analytically ! ! A4 A(17,1,21) 110.4895 calculate D2E/DX2 analytically ! ! A5 A(17,1,25) 109.698 calculate D2E/DX2 analytically ! ! A6 A(21,1,25) 110.1529 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3201 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 107.5927 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.456 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.679 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.1515 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 107.4936 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.9284 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 113.69 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 108.4381 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 108.1987 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 102.5032 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 101.9898 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 121.765 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 119.0768 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 119.1549 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 113.4735 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 108.1802 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 109.5989 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 109.6765 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 110.9031 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 104.5972 calculate D2E/DX2 analytically ! ! A28 A(4,9,10) 111.0786 calculate D2E/DX2 analytically ! ! A29 A(4,9,11) 105.4656 calculate D2E/DX2 analytically ! ! A30 A(4,9,12) 113.9643 calculate D2E/DX2 analytically ! ! A31 A(10,9,11) 104.9254 calculate D2E/DX2 analytically ! ! A32 A(10,9,12) 112.0784 calculate D2E/DX2 analytically ! ! A33 A(11,9,12) 108.6725 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 110.2811 calculate D2E/DX2 analytically ! ! A35 A(1,17,19) 111.2532 calculate D2E/DX2 analytically ! ! A36 A(1,17,20) 110.4207 calculate D2E/DX2 analytically ! ! A37 A(18,17,19) 107.894 calculate D2E/DX2 analytically ! ! A38 A(18,17,20) 108.3051 calculate D2E/DX2 analytically ! ! A39 A(19,17,20) 108.5943 calculate D2E/DX2 analytically ! ! A40 A(1,21,22) 110.0006 calculate D2E/DX2 analytically ! ! A41 A(1,21,23) 111.7518 calculate D2E/DX2 analytically ! ! A42 A(1,21,24) 111.1093 calculate D2E/DX2 analytically ! ! A43 A(22,21,23) 107.6177 calculate D2E/DX2 analytically ! ! A44 A(22,21,24) 107.6771 calculate D2E/DX2 analytically ! ! A45 A(23,21,24) 108.5328 calculate D2E/DX2 analytically ! ! A46 A(1,25,26) 107.8928 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -171.9524 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,15) -51.1514 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 65.3651 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 64.7419 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,15) -174.457 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,16) -57.9405 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -54.6214 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,15) 66.1796 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,16) -177.3038 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 177.7572 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -62.5601 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,20) 58.096 calculate D2E/DX2 analytically ! ! D13 D(21,1,17,18) -57.7407 calculate D2E/DX2 analytically ! ! D14 D(21,1,17,19) 61.942 calculate D2E/DX2 analytically ! ! D15 D(21,1,17,20) -177.402 calculate D2E/DX2 analytically ! ! D16 D(25,1,17,18) 63.8896 calculate D2E/DX2 analytically ! ! D17 D(25,1,17,19) -176.4276 calculate D2E/DX2 analytically ! ! D18 D(25,1,17,20) -55.7716 calculate D2E/DX2 analytically ! ! D19 D(2,1,21,22) 178.7746 calculate D2E/DX2 analytically ! ! D20 D(2,1,21,23) -61.7526 calculate D2E/DX2 analytically ! ! D21 D(2,1,21,24) 59.6375 calculate D2E/DX2 analytically ! ! D22 D(17,1,21,22) 56.0129 calculate D2E/DX2 analytically ! ! D23 D(17,1,21,23) 175.4856 calculate D2E/DX2 analytically ! ! D24 D(17,1,21,24) -63.1242 calculate D2E/DX2 analytically ! ! D25 D(25,1,21,22) -65.3484 calculate D2E/DX2 analytically ! ! D26 D(25,1,21,23) 54.1244 calculate D2E/DX2 analytically ! ! D27 D(25,1,21,24) 175.5146 calculate D2E/DX2 analytically ! ! D28 D(2,1,25,26) 172.609 calculate D2E/DX2 analytically ! ! D29 D(17,1,25,26) -70.1844 calculate D2E/DX2 analytically ! ! D30 D(21,1,25,26) 51.6476 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,4) 167.7916 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,13) -61.9588 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,14) 50.7104 calculate D2E/DX2 analytically ! ! D34 D(15,2,3,4) 48.1997 calculate D2E/DX2 analytically ! ! D35 D(15,2,3,13) 178.4493 calculate D2E/DX2 analytically ! ! D36 D(15,2,3,14) -68.8815 calculate D2E/DX2 analytically ! ! D37 D(16,2,3,4) -69.9193 calculate D2E/DX2 analytically ! ! D38 D(16,2,3,13) 60.3303 calculate D2E/DX2 analytically ! ! D39 D(16,2,3,14) 172.9995 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -13.6551 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) 167.0062 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,5) -146.2868 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,9) 34.3745 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,5) 106.4422 calculate D2E/DX2 analytically ! ! D45 D(14,3,4,9) -72.8965 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 178.9493 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,7) -59.1137 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,8) 54.3714 calculate D2E/DX2 analytically ! ! D49 D(9,4,5,6) -1.7125 calculate D2E/DX2 analytically ! ! D50 D(9,4,5,7) 120.2245 calculate D2E/DX2 analytically ! ! D51 D(9,4,5,8) -126.2904 calculate D2E/DX2 analytically ! ! D52 D(3,4,9,10) 137.5627 calculate D2E/DX2 analytically ! ! D53 D(3,4,9,11) -109.2932 calculate D2E/DX2 analytically ! ! D54 D(3,4,9,12) 9.8177 calculate D2E/DX2 analytically ! ! D55 D(5,4,9,10) -41.7935 calculate D2E/DX2 analytically ! ! D56 D(5,4,9,11) 71.3506 calculate D2E/DX2 analytically ! ! D57 D(5,4,9,12) -169.5385 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 -0.025690 -0.057121 0.002996 2 6 0 -0.068388 -0.275391 1.529968 3 6 0 1.302311 -0.087377 2.182200 4 6 0 1.410515 0.010598 3.635431 5 6 0 0.233734 0.229628 4.484853 6 1 0 0.466514 0.262781 5.548687 7 1 0 -0.239760 1.176704 4.178879 8 1 0 -0.522394 -0.539317 4.272653 9 6 0 2.732884 -0.098707 4.260796 10 1 0 2.855013 0.644570 5.057219 11 1 0 2.733790 -1.075143 4.779900 12 1 0 3.561110 -0.079515 3.551718 13 1 0 2.060921 -0.799680 1.828782 14 1 0 1.723628 0.887069 1.842612 15 1 0 -0.777704 0.446598 1.947783 16 1 0 -0.454112 -1.277941 1.744590 17 6 0 -1.455309 -0.061375 -0.555839 18 1 0 -1.442147 0.132545 -1.634623 19 1 0 -1.942273 -1.029496 -0.393709 20 1 0 -2.056208 0.716751 -0.073868 21 6 0 0.836260 -1.104605 -0.717353 22 1 0 0.820095 -0.924126 -1.798820 23 1 0 1.880068 -1.065201 -0.390495 24 1 0 0.454898 -2.116553 -0.543292 25 8 0 0.552855 1.254065 -0.152408 26 1 0 0.713800 1.398913 -1.099248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543084 0.000000 3 C 2.552142 1.529566 0.000000 4 C 3.906642 2.588806 1.460544 0.000000 5 C 4.498507 3.012917 2.558233 1.467754 0.000000 6 H 5.576674 4.089725 3.486317 2.148321 1.089509 7 H 4.359604 3.025670 2.821810 2.092498 1.102166 8 H 4.325413 2.792508 2.811369 2.108221 1.099107 9 C 5.073492 3.916090 2.523337 1.466864 2.530564 10 H 5.859692 4.672698 3.348487 2.123671 2.714937 11 H 5.609805 4.365073 3.126158 2.059053 2.835447 12 H 5.045697 4.159218 2.641555 2.154109 3.469544 13 H 2.870337 2.213171 1.098986 2.084120 3.384198 14 H 2.708467 2.158792 1.114618 2.020011 3.103780 15 H 2.145100 1.094973 2.160217 2.797597 2.739855 16 H 2.169585 1.095423 2.166557 2.951685 3.202333 17 C 1.534968 2.513950 3.886129 5.077881 5.324108 18 H 2.173504 3.473940 4.706225 5.993832 6.345549 19 H 2.185448 2.789382 4.248555 5.343871 5.488239 20 H 2.174348 2.740085 4.125059 5.125985 5.124750 21 C 1.535931 2.560553 3.107951 4.529920 5.404272 22 H 2.171081 3.505865 4.096486 5.545574 6.415568 23 H 2.191569 2.847535 2.812242 4.193555 5.306224 24 H 2.184183 2.821721 3.501995 4.785363 5.552992 25 O 1.441553 2.357025 2.794914 4.077930 4.759779 26 H 1.970234 3.213703 3.650110 4.982973 5.725371 6 7 8 9 10 6 H 0.000000 7 H 1.791773 0.000000 8 H 1.802655 1.741667 0.000000 9 C 2.631686 3.235738 3.284983 0.000000 10 H 2.468244 3.260716 3.663879 1.096206 0.000000 11 H 2.742556 3.778100 3.338734 1.105847 1.746143 12 H 3.698861 4.051917 4.172070 1.090467 1.813672 13 H 4.184334 3.836949 3.565643 2.618699 3.624809 14 H 3.962962 3.065441 3.603373 2.799637 3.416510 15 H 3.814233 2.408366 2.538155 4.239294 4.785856 16 H 4.206249 3.463667 2.634640 4.228336 5.061607 17 C 6.408098 5.042614 4.940961 6.382972 7.112219 18 H 7.433700 6.027670 6.016083 7.227747 7.969222 19 H 6.540972 5.354851 4.902170 6.662423 7.451783 20 H 6.179267 4.647246 4.777294 6.510736 7.103052 21 C 6.424151 5.507747 5.202466 5.421344 6.362441 22 H 7.451150 6.424147 6.230020 6.407731 7.321678 23 H 6.247844 5.513528 5.271938 4.826584 5.792359 24 H 6.540151 5.798878 5.161017 5.686843 6.689550 25 O 5.787278 4.403892 4.894236 5.104791 5.728143 26 H 6.748851 5.368173 5.843136 5.920273 6.561700 11 12 13 14 15 11 H 0.000000 12 H 1.784423 0.000000 13 H 3.039363 2.395351 0.000000 14 H 3.674012 2.689176 1.720197 0.000000 15 H 4.761005 4.655610 3.102444 2.541994 0.000000 16 H 4.406467 4.563326 2.561487 3.072366 1.766361 17 C 6.859037 6.483580 4.312237 4.093624 2.642974 18 H 7.748746 7.209416 5.013552 4.762625 3.657014 19 H 6.973800 6.837842 4.584523 4.702466 3.002942 20 H 7.050818 6.732991 4.782300 4.241351 2.407204 21 C 5.815606 5.167260 2.841756 3.362678 3.480525 22 H 6.853072 6.070814 3.835966 4.166152 4.297543 23 H 5.240412 4.397559 2.242410 2.970286 3.849263 24 H 5.883388 5.528759 3.152809 4.040292 3.780807 25 O 5.874466 4.954652 3.227576 2.342114 2.614037 26 H 6.690717 5.650168 3.901526 3.152186 3.523618 16 17 18 19 20 16 H 0.000000 17 C 2.788261 0.000000 18 H 3.792725 1.096154 0.000000 19 H 2.616997 1.095755 1.772098 0.000000 20 H 3.138837 1.094923 1.776041 1.778949 0.000000 21 C 2.785008 2.523035 2.750102 2.798327 3.478186 22 H 3.782135 2.732546 2.502249 3.100987 3.733772 23 H 3.170527 3.487083 3.744270 3.822509 4.332421 24 H 2.600764 2.805852 3.138188 2.636380 3.814921 25 O 3.320187 2.434310 2.726684 3.390951 2.664973 26 H 4.076393 2.670725 2.557034 3.667381 3.031450 21 22 23 24 25 21 C 0.000000 22 H 1.096543 0.000000 23 H 1.094497 1.768283 0.000000 24 H 1.095341 1.769634 1.777582 0.000000 25 O 2.441886 2.743467 2.682756 3.394622 0.000000 26 H 2.535437 2.428417 2.816801 3.568560 0.971283 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713414 -0.000835 -0.007243 2 6 0 -0.314831 0.546978 0.346278 3 6 0 0.800458 -0.441080 0.000676 4 6 0 2.193177 -0.001337 0.012866 5 6 0 2.554112 1.420653 0.057274 6 1 0 3.629348 1.594975 0.079811 7 1 0 2.116563 1.914240 -0.825728 8 1 0 2.061141 1.899538 0.914995 9 6 0 3.259028 -1.007997 -0.034966 10 1 0 4.060891 -0.701084 -0.716500 11 1 0 3.719937 -0.997442 0.970194 12 1 0 2.905488 -2.017673 -0.246345 13 1 0 0.735435 -1.390373 0.550571 14 1 0 0.661870 -0.774392 -1.053871 15 1 0 -0.171582 1.475948 -0.215382 16 1 0 -0.279909 0.797822 1.412022 17 6 0 -2.759480 1.107610 0.175026 18 1 0 -3.752932 0.743276 -0.111102 19 1 0 -2.809864 1.438533 1.218400 20 1 0 -2.515411 1.970324 -0.453472 21 6 0 -2.088922 -1.236445 0.824229 22 1 0 -3.095971 -1.577281 0.555734 23 1 0 -1.399780 -2.068370 0.648427 24 1 0 -2.090303 -1.005832 1.895017 25 8 0 -1.615355 -0.351814 -1.401973 26 1 0 -2.432841 -0.812987 -1.651826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9721507 0.7627873 0.7027196 Standard basis: 6-31G(d) (6D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4262107696 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.35D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Initial guess from the checkpoint file: "/scratch/webmo-13362/556340/Gau-7880.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1735. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1721 914. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1735. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-14 for 1333 1302. Error on total polarization charges = 0.00744 SCF Done: E(RB3LYP) = -390.112231336 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 169 NBasis= 169 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 169 NOA= 36 NOB= 36 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=115145083. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.91D-15 1.23D-09 XBig12= 7.74D+01 3.21D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.91D-15 1.23D-09 XBig12= 2.23D+00 2.91D-01. 78 vectors produced by pass 2 Test12= 5.91D-15 1.23D-09 XBig12= 1.53D-02 2.02D-02. 78 vectors produced by pass 3 Test12= 5.91D-15 1.23D-09 XBig12= 1.67D-05 4.51D-04. 78 vectors produced by pass 4 Test12= 5.91D-15 1.23D-09 XBig12= 1.03D-08 9.97D-06. 27 vectors produced by pass 5 Test12= 5.91D-15 1.23D-09 XBig12= 5.59D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 5.91D-15 1.23D-09 XBig12= 2.55D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 420 with 81 vectors. Isotropic polarizability for W= 0.000000 112.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15284 -10.34148 -10.25546 -10.23762 -10.23195 Alpha occ. eigenvalues -- -10.23165 -10.20684 -10.18081 -10.17783 -1.02566 Alpha occ. eigenvalues -- -0.89779 -0.81199 -0.76398 -0.75874 -0.69692 Alpha occ. eigenvalues -- -0.68270 -0.58531 -0.57964 -0.51757 -0.51382 Alpha occ. eigenvalues -- -0.49644 -0.48689 -0.45745 -0.45115 -0.43746 Alpha occ. eigenvalues -- -0.43532 -0.42142 -0.41755 -0.41107 -0.39626 Alpha occ. eigenvalues -- -0.38305 -0.37468 -0.35969 -0.35357 -0.32929 Alpha occ. eigenvalues -- -0.27751 Alpha virt. eigenvalues -- -0.14317 0.05826 0.07575 0.09666 0.10062 Alpha virt. eigenvalues -- 0.11080 0.11848 0.12214 0.13526 0.13720 Alpha virt. eigenvalues -- 0.14364 0.14830 0.16071 0.16518 0.17170 Alpha virt. eigenvalues -- 0.17369 0.18866 0.21463 0.21950 0.22377 Alpha virt. eigenvalues -- 0.22738 0.24355 0.25357 0.26104 0.28312 Alpha virt. eigenvalues -- 0.30674 0.46571 0.47126 0.49500 0.50117 Alpha virt. eigenvalues -- 0.53102 0.53294 0.54092 0.56619 0.58041 Alpha virt. eigenvalues -- 0.58483 0.59666 0.62698 0.64352 0.66645 Alpha virt. eigenvalues -- 0.67489 0.69150 0.70680 0.70825 0.73025 Alpha virt. eigenvalues -- 0.75407 0.78447 0.79342 0.80235 0.81784 Alpha virt. eigenvalues -- 0.83248 0.84725 0.86089 0.87412 0.87504 Alpha virt. eigenvalues -- 0.89154 0.89911 0.90372 0.90591 0.91616 Alpha virt. eigenvalues -- 0.92290 0.92511 0.94806 0.96403 0.98956 Alpha virt. eigenvalues -- 1.00368 1.01980 1.03933 1.06242 1.07111 Alpha virt. eigenvalues -- 1.11078 1.21715 1.28053 1.32414 1.33008 Alpha virt. eigenvalues -- 1.35779 1.38125 1.39533 1.43859 1.53945 Alpha virt. eigenvalues -- 1.58299 1.63451 1.64520 1.70516 1.73024 Alpha virt. eigenvalues -- 1.76123 1.79209 1.80421 1.82895 1.85774 Alpha virt. eigenvalues -- 1.86940 1.88064 1.89127 1.91699 1.94189 Alpha virt. eigenvalues -- 1.99363 2.01920 2.04505 2.06524 2.08472 Alpha virt. eigenvalues -- 2.10196 2.14994 2.17408 2.21268 2.21852 Alpha virt. eigenvalues -- 2.23147 2.24363 2.25151 2.28256 2.29128 Alpha virt. eigenvalues -- 2.32763 2.35139 2.36764 2.42999 2.45649 Alpha virt. eigenvalues -- 2.48482 2.57102 2.60120 2.64879 2.69598 Alpha virt. eigenvalues -- 2.72585 2.80308 2.87595 2.92454 3.78652 Alpha virt. eigenvalues -- 4.03747 4.18396 4.21600 4.27248 4.29761 Alpha virt. eigenvalues -- 4.34437 4.48365 4.65366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.574489 0.374014 -0.022751 0.003617 0.000161 -0.000002 2 C 0.374014 5.141855 0.338728 -0.038225 -0.005189 0.000214 3 C -0.022751 0.338728 5.185230 0.396360 -0.061509 0.004354 4 C 0.003617 -0.038225 0.396360 4.703510 0.395533 -0.029461 5 C 0.000161 -0.005189 -0.061509 0.395533 5.191475 0.373774 6 H -0.000002 0.000214 0.004354 -0.029461 0.373774 0.465167 7 H -0.000056 -0.000256 -0.002019 -0.018853 0.349865 -0.018598 8 H 0.000014 0.002915 -0.006291 -0.019831 0.353508 -0.020505 9 C -0.000077 0.003906 -0.048670 0.395677 -0.058707 -0.004582 10 H 0.000001 -0.000081 0.002546 -0.023233 -0.003673 0.002583 11 H 0.000000 -0.000190 0.000122 -0.014107 -0.002035 0.000625 12 H -0.000005 0.000170 -0.003384 -0.033580 0.004402 0.000092 13 H -0.002759 -0.031800 0.359175 -0.031946 0.003933 -0.000100 14 H -0.007719 -0.036366 0.328325 -0.017916 0.000545 -0.000116 15 H -0.028583 0.365599 -0.035981 -0.008732 0.004417 0.000082 16 H -0.026984 0.370436 -0.034659 -0.003031 -0.000370 -0.000027 17 C 0.390966 -0.067829 0.004726 -0.000083 -0.000010 -0.000000 18 H -0.024548 0.005275 -0.000148 0.000001 0.000000 -0.000000 19 H -0.024099 -0.001416 -0.000089 -0.000006 0.000001 -0.000000 20 H -0.024814 -0.007641 -0.000024 -0.000001 -0.000005 0.000000 21 C 0.377940 -0.061145 -0.008401 0.000146 0.000002 0.000000 22 H -0.025555 0.005527 0.000030 -0.000000 0.000000 -0.000000 23 H -0.026821 -0.008261 0.001619 0.000114 -0.000002 0.000000 24 H -0.022627 -0.002877 0.000315 -0.000018 0.000001 0.000000 25 O 0.234542 -0.068839 -0.006749 0.000225 0.000002 0.000000 26 H -0.021374 0.008200 0.000428 0.000010 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000056 0.000014 -0.000077 0.000001 0.000000 -0.000005 2 C -0.000256 0.002915 0.003906 -0.000081 -0.000190 0.000170 3 C -0.002019 -0.006291 -0.048670 0.002546 0.000122 -0.003384 4 C -0.018853 -0.019831 0.395677 -0.023233 -0.014107 -0.033580 5 C 0.349865 0.353508 -0.058707 -0.003673 -0.002035 0.004402 6 H -0.018598 -0.020505 -0.004582 0.002583 0.000625 0.000092 7 H 0.440372 -0.016036 0.001853 -0.000326 0.000228 -0.000190 8 H -0.016036 0.448366 0.002496 0.000203 -0.000573 -0.000103 9 C 0.001853 0.002496 5.179481 0.359908 0.340847 0.374799 10 H -0.000326 0.000203 0.359908 0.452945 -0.016290 -0.020705 11 H 0.000228 -0.000573 0.340847 -0.016290 0.444193 -0.017898 12 H -0.000190 -0.000103 0.374799 -0.020705 -0.017898 0.465091 13 H 0.000142 -0.000356 -0.004503 0.000291 -0.000589 0.003231 14 H -0.000801 0.000435 -0.002751 -0.000674 0.000392 0.000684 15 H 0.002216 -0.001113 0.000031 0.000007 -0.000005 0.000002 16 H -0.000133 0.002281 -0.000068 -0.000005 0.000044 0.000000 17 C 0.000005 -0.000000 0.000001 -0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 19 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 20 H -0.000003 0.000001 0.000000 -0.000000 0.000000 0.000000 21 C -0.000001 -0.000001 -0.000007 -0.000000 0.000000 -0.000001 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 0.000007 -0.000000 -0.000001 0.000002 24 H 0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 25 O 0.000008 0.000001 0.000002 0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.002759 -0.007719 -0.028583 -0.026984 0.390966 -0.024548 2 C -0.031800 -0.036366 0.365599 0.370436 -0.067829 0.005275 3 C 0.359175 0.328325 -0.035981 -0.034659 0.004726 -0.000148 4 C -0.031946 -0.017916 -0.008732 -0.003031 -0.000083 0.000001 5 C 0.003933 0.000545 0.004417 -0.000370 -0.000010 0.000000 6 H -0.000100 -0.000116 0.000082 -0.000027 -0.000000 -0.000000 7 H 0.000142 -0.000801 0.002216 -0.000133 0.000005 -0.000000 8 H -0.000356 0.000435 -0.001113 0.002281 -0.000000 -0.000000 9 C -0.004503 -0.002751 0.000031 -0.000068 0.000001 -0.000000 10 H 0.000291 -0.000674 0.000007 -0.000005 -0.000000 0.000000 11 H -0.000589 0.000392 -0.000005 0.000044 -0.000000 0.000000 12 H 0.003231 0.000684 0.000002 0.000000 0.000000 -0.000000 13 H 0.474069 -0.017817 0.003905 -0.002633 -0.000014 0.000002 14 H -0.017817 0.451982 -0.002021 0.003901 0.000659 -0.000011 15 H 0.003905 -0.002021 0.552703 -0.028975 -0.007848 -0.000007 16 H -0.002633 0.003901 -0.028975 0.532762 -0.000636 -0.000081 17 C -0.000014 0.000659 -0.007848 -0.000636 5.193850 0.363138 18 H 0.000002 -0.000011 -0.000007 -0.000081 0.363138 0.556799 19 H 0.000004 -0.000027 0.000364 0.001560 0.350127 -0.026423 20 H 0.000000 0.000006 0.005722 0.000056 0.363206 -0.028154 21 C 0.003937 -0.000077 0.005961 -0.002793 -0.073517 -0.006021 22 H -0.000146 -0.000053 -0.000159 -0.000016 -0.006941 0.004407 23 H 0.002946 0.001035 -0.000101 0.000215 0.005693 -0.000069 24 H -0.000020 0.000013 -0.000100 0.001934 0.000340 0.000068 25 O -0.000358 0.022629 0.000940 0.003035 -0.051884 -0.001210 26 H -0.000063 -0.000974 -0.000198 -0.000240 -0.002626 0.003294 19 20 21 22 23 24 1 C -0.024099 -0.024814 0.377940 -0.025555 -0.026821 -0.022627 2 C -0.001416 -0.007641 -0.061145 0.005527 -0.008261 -0.002877 3 C -0.000089 -0.000024 -0.008401 0.000030 0.001619 0.000315 4 C -0.000006 -0.000001 0.000146 -0.000000 0.000114 -0.000018 5 C 0.000001 -0.000005 0.000002 0.000000 -0.000002 0.000001 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 -0.000003 -0.000001 -0.000000 -0.000000 0.000000 8 H 0.000001 0.000001 -0.000001 -0.000000 0.000000 -0.000001 9 C -0.000000 0.000000 -0.000007 -0.000000 0.000007 0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 12 H 0.000000 0.000000 -0.000001 -0.000000 0.000002 0.000000 13 H 0.000004 0.000000 0.003937 -0.000146 0.002946 -0.000020 14 H -0.000027 0.000006 -0.000077 -0.000053 0.001035 0.000013 15 H 0.000364 0.005722 0.005961 -0.000159 -0.000101 -0.000100 16 H 0.001560 0.000056 -0.002793 -0.000016 0.000215 0.001934 17 C 0.350127 0.363206 -0.073517 -0.006941 0.005693 0.000340 18 H -0.026423 -0.028154 -0.006021 0.004407 -0.000069 0.000068 19 H 0.566193 -0.026199 -0.000076 0.000167 -0.000108 0.000354 20 H -0.026199 0.555132 0.005863 -0.000028 -0.000187 -0.000116 21 C -0.000076 0.005863 5.210734 0.365311 0.364325 0.352106 22 H 0.000167 -0.000028 0.365311 0.551669 -0.028984 -0.026208 23 H -0.000108 -0.000187 0.364325 -0.028984 0.552321 -0.025978 24 H 0.000354 -0.000116 0.352106 -0.026208 -0.025978 0.557225 25 O 0.003614 0.001194 -0.049962 -0.001956 0.000939 0.003515 26 H -0.000147 -0.000429 -0.004981 0.004396 -0.000318 -0.000063 25 26 1 C 0.234542 -0.021374 2 C -0.068839 0.008200 3 C -0.006749 0.000428 4 C 0.000225 0.000010 5 C 0.000002 0.000000 6 H 0.000000 -0.000000 7 H 0.000008 -0.000000 8 H 0.000001 -0.000000 9 C 0.000002 -0.000000 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000000 -0.000000 13 H -0.000358 -0.000063 14 H 0.022629 -0.000974 15 H 0.000940 -0.000198 16 H 0.003035 -0.000240 17 C -0.051884 -0.002626 18 H -0.001210 0.003294 19 H 0.003614 -0.000147 20 H 0.001194 -0.000429 21 C -0.049962 -0.004981 22 H -0.001956 0.004396 23 H 0.000939 -0.000318 24 H 0.003515 -0.000063 25 O 8.338272 0.235999 26 H 0.235999 0.363443 Mulliken charges: 1 1 C 0.303029 2 C -0.286724 3 C -0.391283 4 C 0.343832 5 C -0.546121 6 H 0.226502 7 H 0.262583 8 H 0.254589 9 C -0.539643 10 H 0.246502 11 H 0.265237 12 H 0.227391 13 H 0.241469 14 H 0.276713 15 H 0.171875 16 H 0.184428 17 C -0.461323 18 H 0.153686 19 H 0.156206 20 H 0.156422 21 C -0.479343 22 H 0.158537 23 H 0.161612 24 H 0.162137 25 O -0.663955 26 H 0.415644 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303029 2 C 0.069579 3 C 0.126898 4 C 0.343832 5 C 0.197553 9 C 0.199486 17 C 0.004991 21 C 0.002943 25 O -0.248311 APT charges: 1 1 C 0.671317 2 C 0.086201 3 C -0.326790 4 C 1.023982 5 C -0.310027 6 H 0.057887 7 H 0.137315 8 H 0.118675 9 C -0.345365 10 H 0.109123 11 H 0.133937 12 H 0.063729 13 H 0.077817 14 H 0.201260 15 H -0.026104 16 H -0.019350 17 C 0.021441 18 H -0.037768 19 H -0.016349 20 H -0.025780 21 C -0.003762 22 H -0.029605 23 H -0.022568 24 H -0.009755 25 O -0.830444 26 H 0.300981 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.671317 2 C 0.040747 3 C -0.047713 4 C 1.023982 5 C 0.003851 9 C -0.038576 17 C -0.058456 21 C -0.065688 25 O -0.529463 Electronic spatial extent (au): = 1764.1793 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7801 Y= -0.3877 Z= 1.0535 Tot= 7.8607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2180 YY= -48.0917 ZZ= -54.0260 XY= 2.1838 XZ= 1.1847 YZ= 1.0738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.2272 YY= -7.6465 ZZ= -13.5808 XY= 2.1838 XZ= 1.1847 YZ= 1.0738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.1813 YYY= 0.0247 ZZZ= -2.7377 XYY= 13.2404 XXY= -10.9797 XXZ= -8.3537 XZZ= 2.4071 YZZ= -1.6082 YYZ= -3.5821 XYZ= -5.0323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1308.8301 YYYY= -374.3219 ZZZZ= -195.7153 XXXY= 15.1351 XXXZ= 46.3169 YYYX= 9.8723 YYYZ= 2.8741 ZZZX= 16.2053 ZZZY= 9.8920 XXYY= -305.6340 XXZZ= -286.7790 YYZZ= -92.9794 XXYZ= 10.8232 YYXZ= 8.8203 ZZXY= 7.4956 N-N= 4.844262107696D+02 E-N=-1.860950987662D+03 KE= 3.862442878821D+02 Exact polarizability: 134.678 0.755 110.080 2.259 1.292 93.620 Approx polarizability: 134.185 2.374 119.328 4.190 1.916 109.405 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -25.8652 -14.5062 -11.7916 0.0003 0.0005 0.0009 Low frequencies --- 31.0115 61.2125 91.6935 Diagonal vibrational polarizability: 80.6826165 90.1551487 42.2761483 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.7284 59.3965 91.5152 Red. masses -- 2.2944 2.3332 1.6577 Frc consts -- 0.0011 0.0048 0.0082 IR Inten -- 1.6735 1.1566 5.0250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 2 6 0.00 0.03 -0.09 0.01 -0.00 -0.09 -0.01 0.07 -0.08 3 6 0.00 0.03 -0.11 0.01 0.01 -0.15 -0.01 0.01 0.12 4 6 0.01 0.01 0.01 0.02 -0.00 -0.01 -0.00 -0.01 0.04 5 6 0.04 -0.00 0.21 0.01 0.00 -0.07 0.03 -0.02 -0.00 6 1 0.04 -0.04 0.52 0.01 0.00 -0.01 0.04 -0.05 0.21 7 1 0.35 -0.00 0.05 0.06 -0.03 -0.11 0.29 -0.17 -0.22 8 1 -0.22 0.03 0.04 -0.03 0.04 -0.11 -0.18 0.15 -0.23 9 6 -0.01 -0.00 -0.10 0.01 -0.02 0.21 -0.02 -0.03 -0.02 10 1 0.08 0.12 0.06 0.22 -0.03 0.47 -0.09 -0.06 -0.11 11 1 -0.13 -0.23 -0.04 -0.31 -0.07 0.36 0.09 -0.00 -0.07 12 1 -0.01 0.05 -0.34 0.04 -0.00 0.10 -0.06 -0.03 0.04 13 1 -0.03 0.00 -0.16 -0.05 -0.06 -0.28 0.02 0.14 0.36 14 1 0.05 0.08 -0.13 0.09 0.17 -0.21 -0.03 -0.27 0.22 15 1 -0.03 0.01 -0.14 -0.02 0.01 -0.09 -0.00 -0.03 -0.25 16 1 0.04 0.06 -0.10 0.07 -0.01 -0.09 -0.04 0.26 -0.12 17 6 -0.00 0.00 -0.04 0.00 -0.02 0.12 -0.05 -0.04 0.05 18 1 -0.02 -0.02 0.03 -0.01 -0.01 0.17 -0.03 -0.07 0.02 19 1 0.04 0.08 -0.07 0.07 -0.06 0.13 -0.07 -0.12 0.07 20 1 -0.04 -0.04 -0.12 -0.05 0.01 0.14 -0.09 0.01 0.11 21 6 0.03 0.06 0.10 0.06 -0.03 -0.02 0.10 -0.03 -0.04 22 1 0.03 0.02 0.15 0.04 -0.01 0.06 0.06 -0.01 0.06 23 1 0.03 0.05 0.15 0.04 -0.03 -0.11 0.07 -0.02 -0.18 24 1 0.05 0.14 0.08 0.16 -0.07 -0.01 0.23 -0.09 -0.03 25 8 -0.06 -0.11 0.02 -0.11 0.04 -0.02 -0.04 0.05 -0.04 26 1 -0.09 -0.09 0.08 -0.13 0.07 0.02 -0.01 -0.03 0.00 4 5 6 A A A Frequencies -- 113.1308 129.9652 191.2451 Red. masses -- 1.4439 1.9445 1.1609 Frc consts -- 0.0109 0.0194 0.0250 IR Inten -- 2.9931 8.3854 20.2696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.01 0.00 0.03 -0.01 -0.00 0.01 2 6 -0.02 0.07 -0.04 -0.02 0.06 0.10 -0.01 -0.00 0.03 3 6 -0.01 0.07 -0.03 -0.03 0.09 0.01 -0.01 0.03 -0.07 4 6 0.00 0.01 0.00 -0.02 0.02 -0.03 -0.00 0.00 0.02 5 6 0.08 -0.01 0.04 0.07 0.00 -0.07 0.04 -0.01 -0.01 6 1 0.09 -0.05 -0.28 0.08 -0.07 -0.00 0.05 -0.05 0.22 7 1 -0.26 0.21 0.35 0.19 -0.04 -0.15 0.30 -0.11 -0.20 8 1 0.42 -0.20 0.36 0.03 0.10 -0.15 -0.15 0.13 -0.20 9 6 -0.05 -0.05 0.02 -0.10 -0.07 -0.03 -0.01 -0.01 0.03 10 1 -0.16 -0.18 -0.17 0.13 -0.03 0.28 -0.23 -0.15 -0.30 11 1 0.14 0.08 -0.07 -0.42 -0.36 0.13 0.33 0.27 -0.13 12 1 -0.12 -0.07 0.20 -0.18 0.01 -0.31 -0.04 -0.06 0.35 13 1 -0.06 0.06 -0.05 -0.05 0.04 -0.08 -0.06 -0.06 -0.24 14 1 0.01 0.09 -0.04 -0.08 0.19 -0.02 0.04 0.22 -0.14 15 1 -0.05 0.06 -0.07 -0.04 0.10 0.16 -0.03 0.05 0.11 16 1 -0.01 0.09 -0.05 -0.04 -0.02 0.12 0.01 -0.10 0.05 17 6 -0.06 -0.05 -0.01 -0.07 -0.07 -0.04 -0.02 -0.02 0.00 18 1 -0.04 -0.11 0.01 -0.03 -0.14 -0.09 -0.02 -0.04 0.03 19 1 -0.06 -0.04 -0.01 -0.16 -0.07 -0.04 -0.01 0.01 -0.00 20 1 -0.12 -0.04 -0.02 -0.10 -0.05 -0.03 -0.05 -0.03 -0.02 21 6 0.07 0.00 0.02 0.04 -0.02 0.00 -0.02 -0.01 0.00 22 1 0.07 -0.03 0.07 0.08 -0.09 -0.08 0.02 -0.06 -0.09 23 1 0.09 0.02 -0.01 0.10 0.02 0.06 0.03 0.02 0.09 24 1 0.12 0.01 0.02 -0.07 -0.01 -0.00 -0.14 0.02 -0.00 25 8 -0.02 -0.01 -0.01 0.12 0.02 0.03 0.02 0.01 0.01 26 1 0.02 -0.09 0.03 0.19 -0.08 -0.02 0.01 0.04 -0.02 7 8 9 A A A Frequencies -- 228.1681 239.4655 256.0217 Red. masses -- 1.1676 1.9764 1.2336 Frc consts -- 0.0358 0.0668 0.0476 IR Inten -- 4.4328 20.1881 40.6467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.05 -0.03 0.00 0.02 0.02 0.00 2 6 -0.01 -0.00 -0.02 -0.03 -0.02 0.00 0.02 0.01 -0.04 3 6 0.02 0.01 0.04 0.06 0.04 0.03 -0.01 -0.03 -0.02 4 6 0.03 0.02 0.00 0.08 0.05 0.01 -0.01 -0.03 -0.01 5 6 0.06 0.01 -0.01 0.18 0.03 -0.03 -0.06 -0.02 0.01 6 1 0.06 -0.02 -0.05 0.19 -0.06 -0.07 -0.07 0.03 -0.00 7 1 0.03 0.02 0.02 0.18 0.05 -0.01 -0.10 -0.02 0.03 8 1 0.10 0.02 0.02 0.25 0.08 -0.01 -0.07 -0.06 0.02 9 6 0.01 -0.00 -0.00 0.05 0.01 -0.01 0.01 -0.01 0.00 10 1 0.05 0.01 0.04 0.08 0.01 0.03 0.01 0.02 0.01 11 1 -0.04 -0.05 0.02 0.00 -0.05 0.01 0.00 0.01 0.01 12 1 -0.00 0.01 -0.05 0.02 0.03 -0.06 0.04 -0.02 0.00 13 1 0.05 0.05 0.12 0.09 0.05 0.06 -0.02 -0.01 0.02 14 1 0.02 -0.09 0.07 0.10 0.00 0.04 -0.00 -0.07 -0.00 15 1 -0.02 -0.01 -0.04 -0.05 -0.02 -0.00 0.02 -0.01 -0.08 16 1 -0.03 0.03 -0.02 -0.05 -0.01 -0.00 0.05 0.05 -0.05 17 6 -0.00 -0.00 0.03 -0.04 -0.01 -0.00 -0.04 -0.03 -0.00 18 1 -0.08 -0.08 0.42 0.03 0.09 -0.38 0.03 -0.04 -0.23 19 1 0.31 0.25 -0.03 -0.33 -0.29 0.07 -0.23 -0.20 0.04 20 1 -0.19 -0.15 -0.25 0.16 0.14 0.29 0.03 0.07 0.17 21 6 -0.04 -0.02 -0.03 -0.14 -0.02 -0.01 0.06 0.03 0.05 22 1 0.10 -0.21 -0.32 -0.16 0.07 -0.02 0.18 -0.19 -0.16 23 1 0.15 0.08 0.25 -0.20 -0.07 -0.04 0.24 0.13 0.32 24 1 -0.41 0.06 -0.05 -0.12 -0.05 -0.00 -0.24 0.16 0.02 25 8 -0.04 -0.00 -0.01 -0.08 -0.05 0.01 0.03 0.02 0.01 26 1 -0.10 0.11 -0.03 -0.25 0.29 -0.05 -0.23 0.56 -0.15 10 11 12 A A A Frequencies -- 267.4038 304.0267 344.6840 Red. masses -- 1.0775 2.5854 2.4186 Frc consts -- 0.0454 0.1408 0.1693 IR Inten -- 93.0676 13.9331 7.3462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 -0.05 -0.01 0.02 -0.00 0.01 2 6 -0.01 -0.00 0.02 -0.01 0.02 -0.05 0.02 0.06 -0.12 3 6 -0.00 0.01 0.01 -0.03 0.06 0.00 -0.01 0.01 -0.05 4 6 -0.01 0.01 0.01 -0.06 0.08 0.00 -0.00 -0.01 -0.04 5 6 0.00 0.01 -0.01 -0.03 0.07 0.01 -0.02 -0.01 0.01 6 1 0.00 0.00 -0.01 -0.03 0.05 0.03 -0.02 0.01 0.04 7 1 0.00 -0.01 -0.01 -0.01 0.08 0.00 -0.02 0.04 0.04 8 1 0.00 0.02 -0.01 -0.04 0.08 0.00 -0.03 -0.06 0.04 9 6 -0.02 -0.01 -0.00 -0.18 -0.04 0.01 0.01 0.00 0.01 10 1 -0.03 -0.02 -0.01 -0.18 -0.19 -0.07 0.02 0.00 0.02 11 1 -0.01 -0.01 -0.01 -0.11 -0.05 -0.03 -0.01 0.04 0.02 12 1 -0.04 0.00 0.00 -0.34 0.00 0.08 0.04 -0.01 0.02 13 1 -0.01 0.00 -0.01 -0.01 0.08 0.04 -0.04 0.06 0.04 14 1 0.02 0.03 0.00 -0.00 0.00 0.02 -0.03 -0.09 -0.01 15 1 -0.01 0.02 0.06 -0.06 -0.01 -0.11 -0.05 -0.05 -0.33 16 1 -0.02 -0.04 0.03 -0.02 0.09 -0.06 0.11 0.28 -0.17 17 6 0.00 -0.01 -0.04 0.20 0.07 0.07 -0.03 -0.08 0.12 18 1 -0.03 -0.08 0.17 0.14 0.34 -0.06 -0.05 -0.16 0.28 19 1 0.14 0.18 -0.09 0.21 -0.11 0.12 0.10 -0.15 0.15 20 1 -0.09 -0.12 -0.23 0.42 0.14 0.25 -0.22 -0.01 0.14 21 6 0.02 -0.02 0.01 0.02 -0.07 -0.05 -0.18 0.04 0.00 22 1 -0.08 0.13 0.21 0.08 -0.13 -0.19 -0.27 0.31 0.01 23 1 -0.12 -0.09 -0.24 0.09 -0.03 0.01 -0.38 -0.12 -0.03 24 1 0.31 -0.11 0.03 -0.13 -0.11 -0.04 -0.12 0.03 0.00 25 8 0.03 -0.02 0.01 0.04 -0.13 0.01 0.18 -0.03 0.03 26 1 -0.30 0.66 -0.18 -0.09 0.12 -0.04 0.18 0.06 -0.13 13 14 15 A A A Frequencies -- 395.4316 403.9840 433.5699 Red. masses -- 2.0551 2.0139 2.3742 Frc consts -- 0.1893 0.1937 0.2630 IR Inten -- 0.1264 5.0050 10.7845 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.10 -0.01 0.04 0.05 0.04 -0.02 0.08 2 6 -0.01 -0.05 0.00 0.01 0.11 -0.03 0.09 -0.03 -0.03 3 6 0.05 0.02 0.06 0.01 0.06 0.02 0.12 0.00 -0.02 4 6 0.04 0.02 0.16 0.04 -0.06 0.14 0.10 0.06 -0.02 5 6 -0.04 0.05 -0.03 -0.07 -0.04 -0.03 -0.08 0.11 0.02 6 1 -0.05 0.14 -0.19 -0.09 0.08 -0.19 -0.12 0.32 0.07 7 1 -0.18 -0.17 -0.08 -0.23 -0.25 -0.07 -0.15 0.05 0.01 8 1 0.01 0.17 -0.07 -0.03 0.05 -0.06 -0.23 -0.01 -0.00 9 6 -0.03 -0.05 -0.03 0.09 -0.03 -0.03 -0.05 -0.12 0.01 10 1 -0.08 -0.02 -0.09 0.02 0.14 -0.04 -0.02 -0.37 -0.07 11 1 0.09 -0.29 -0.09 0.16 -0.21 -0.07 0.01 -0.19 -0.02 12 1 -0.16 0.03 -0.17 0.11 -0.00 -0.20 -0.32 -0.05 0.08 13 1 -0.06 -0.12 -0.20 -0.21 -0.07 -0.25 0.17 0.04 0.06 14 1 0.26 0.28 -0.07 0.17 0.35 -0.11 0.12 -0.09 0.01 15 1 0.04 0.00 0.10 -0.04 0.04 -0.16 0.02 -0.08 -0.13 16 1 -0.11 -0.12 0.02 0.04 0.25 -0.06 0.18 0.08 -0.06 17 6 0.02 -0.06 0.06 -0.02 0.05 -0.01 -0.00 -0.05 -0.08 18 1 -0.00 -0.07 0.14 -0.01 0.05 -0.05 0.07 -0.18 -0.17 19 1 0.13 -0.19 0.10 -0.07 0.09 -0.03 -0.18 0.12 -0.14 20 1 -0.08 0.02 0.14 0.01 0.02 -0.04 0.01 -0.15 -0.21 21 6 -0.01 0.09 0.06 -0.00 -0.05 -0.09 -0.06 -0.05 0.02 22 1 -0.05 0.11 0.18 0.03 -0.04 -0.23 -0.08 0.06 -0.05 23 1 -0.07 0.01 0.21 0.03 0.00 -0.21 -0.12 -0.09 0.01 24 1 0.05 0.32 0.01 -0.10 -0.26 -0.04 -0.11 -0.10 0.03 25 8 -0.01 0.01 -0.12 -0.01 -0.07 0.09 -0.06 0.11 0.05 26 1 -0.00 -0.02 -0.11 -0.05 -0.01 0.12 0.01 -0.04 0.12 16 17 18 A A A Frequencies -- 457.0770 515.9968 531.8331 Red. masses -- 2.4020 2.8942 2.7475 Frc consts -- 0.2957 0.4540 0.4579 IR Inten -- 10.8541 4.3059 7.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.06 -0.01 -0.10 -0.03 0.18 0.01 0.02 2 6 -0.05 -0.04 -0.09 -0.09 0.14 0.06 0.11 0.08 0.04 3 6 -0.05 -0.03 -0.00 -0.02 0.19 0.03 -0.06 0.01 0.02 4 6 -0.07 0.00 0.09 0.07 -0.06 -0.10 -0.10 -0.02 0.02 5 6 0.06 -0.02 -0.02 -0.06 -0.06 0.01 0.01 -0.06 -0.00 6 1 0.09 -0.18 -0.15 -0.10 0.14 0.15 0.03 -0.21 -0.04 7 1 0.05 -0.05 -0.02 -0.08 -0.04 0.03 0.07 -0.02 -0.01 8 1 0.23 0.14 -0.01 -0.26 -0.26 0.01 0.11 0.03 0.01 9 6 -0.02 0.07 -0.01 0.13 -0.07 0.00 -0.06 0.09 -0.00 10 1 -0.08 0.23 -0.00 0.17 -0.09 0.04 -0.08 0.20 0.03 11 1 0.02 -0.01 -0.03 0.04 0.06 0.05 -0.08 0.14 0.01 12 1 0.06 0.07 -0.12 0.20 -0.11 0.08 0.07 0.04 -0.01 13 1 -0.11 -0.10 -0.14 -0.10 0.23 0.09 -0.15 -0.02 -0.03 14 1 0.08 0.12 -0.07 -0.20 0.10 0.08 -0.10 0.09 -0.00 15 1 -0.13 -0.19 -0.36 -0.24 0.20 0.12 0.14 0.09 0.06 16 1 0.04 0.25 -0.16 -0.20 0.07 0.08 0.08 0.05 0.05 17 6 0.07 -0.00 -0.06 0.11 -0.05 -0.02 0.13 -0.17 -0.04 18 1 0.05 0.11 -0.12 0.05 0.12 -0.02 0.22 -0.38 -0.09 19 1 0.03 0.14 -0.10 0.17 -0.04 -0.01 -0.01 -0.13 -0.06 20 1 0.26 -0.13 -0.15 0.25 -0.08 -0.00 0.01 -0.17 -0.08 21 6 -0.02 -0.11 0.12 -0.04 -0.07 0.08 -0.03 0.05 -0.05 22 1 -0.03 -0.14 0.18 -0.07 -0.04 0.16 -0.07 0.31 -0.23 23 1 -0.02 -0.12 0.19 -0.09 -0.14 0.20 -0.21 -0.12 0.04 24 1 0.00 -0.01 0.10 -0.01 0.09 0.05 -0.18 0.02 -0.04 25 8 0.04 0.16 -0.00 -0.03 0.04 -0.08 -0.12 0.01 -0.00 26 1 0.16 0.02 -0.12 -0.02 0.02 -0.10 -0.21 0.02 0.26 19 20 21 A A A Frequencies -- 653.6552 768.9772 798.9609 Red. masses -- 1.4203 3.5796 1.6899 Frc consts -- 0.3575 1.2471 0.6356 IR Inten -- 9.4941 9.3031 13.3301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.02 -0.01 0.02 0.02 0.01 2 6 0.00 -0.01 0.02 0.22 0.09 0.02 0.04 0.06 0.04 3 6 0.03 -0.04 0.16 0.09 0.03 0.02 -0.07 -0.08 -0.01 4 6 -0.00 -0.01 -0.08 -0.01 -0.01 0.01 -0.03 -0.00 0.00 5 6 -0.01 0.02 -0.01 -0.02 -0.09 0.02 0.00 0.11 -0.07 6 1 -0.00 -0.05 0.17 -0.02 -0.09 -0.08 0.02 -0.04 0.19 7 1 0.16 0.27 0.05 -0.07 -0.22 -0.03 0.19 0.48 0.06 8 1 -0.07 -0.18 0.07 0.01 -0.00 -0.02 0.02 -0.09 0.07 9 6 -0.00 -0.00 -0.03 -0.10 0.08 -0.03 0.07 -0.05 0.08 10 1 0.10 -0.14 0.04 -0.02 0.05 0.05 -0.15 0.12 -0.11 11 1 -0.18 0.18 0.05 -0.22 0.26 0.03 0.38 -0.46 -0.08 12 1 0.01 -0.04 0.16 -0.05 0.03 0.10 -0.01 0.04 -0.24 13 1 -0.04 -0.30 -0.33 0.01 0.04 0.02 -0.10 -0.07 -0.01 14 1 0.12 0.48 -0.05 0.14 0.02 0.01 -0.27 0.01 -0.01 15 1 0.08 -0.19 -0.26 0.28 0.15 0.14 0.12 0.02 -0.01 16 1 -0.07 0.31 -0.05 0.26 -0.04 0.05 0.07 0.09 0.03 17 6 -0.01 0.01 0.00 -0.13 0.14 0.02 -0.02 0.02 0.00 18 1 -0.01 -0.00 0.02 -0.13 0.13 0.03 -0.02 0.02 0.01 19 1 -0.00 0.00 0.00 -0.13 0.13 0.02 -0.01 0.01 0.01 20 1 -0.03 0.01 0.00 -0.19 0.18 0.04 -0.04 0.04 0.02 21 6 0.01 0.01 -0.01 -0.05 -0.19 0.13 -0.01 -0.05 0.04 22 1 0.01 -0.01 0.00 -0.07 -0.14 0.10 -0.01 -0.01 0.00 23 1 0.02 0.02 -0.01 -0.11 -0.25 0.17 -0.04 -0.09 0.05 24 1 0.02 0.02 -0.01 -0.09 -0.21 0.14 -0.04 -0.07 0.04 25 8 -0.01 -0.01 -0.01 0.00 -0.05 -0.18 -0.00 -0.02 -0.07 26 1 -0.02 0.01 -0.01 -0.05 -0.02 -0.07 -0.04 0.01 -0.01 22 23 24 A A A Frequencies -- 831.2799 879.1800 927.3422 Red. masses -- 1.6832 1.6601 2.0135 Frc consts -- 0.6853 0.7560 1.0202 IR Inten -- 4.2254 16.0326 21.5867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.04 -0.03 0.04 -0.12 0.03 -0.10 2 6 0.01 0.03 0.07 0.03 -0.03 0.13 0.10 0.09 0.02 3 6 -0.09 -0.08 -0.04 0.05 0.03 -0.05 0.02 -0.04 -0.00 4 6 0.01 -0.01 -0.00 0.03 0.04 -0.02 0.00 -0.01 0.00 5 6 0.03 0.12 0.09 0.02 -0.10 0.01 -0.01 0.01 0.00 6 1 0.03 0.16 -0.26 -0.01 0.05 -0.02 -0.00 -0.03 -0.00 7 1 -0.10 -0.28 -0.09 -0.14 -0.20 0.02 0.03 0.02 -0.01 8 1 0.17 0.50 -0.06 -0.09 -0.11 -0.05 0.03 0.02 0.01 9 6 0.05 -0.06 -0.06 -0.04 0.05 0.06 -0.02 0.01 -0.00 10 1 0.22 -0.23 0.07 -0.17 0.13 -0.06 -0.01 0.00 -0.00 11 1 -0.14 0.20 0.05 0.15 -0.15 -0.04 -0.01 0.00 -0.00 12 1 0.09 -0.12 0.17 -0.14 0.13 -0.13 -0.04 0.02 0.00 13 1 -0.06 -0.09 -0.05 0.31 0.02 -0.03 -0.01 -0.04 -0.00 14 1 -0.37 -0.01 -0.01 -0.37 0.06 0.01 0.01 -0.00 -0.01 15 1 0.04 -0.09 -0.13 -0.09 -0.26 -0.29 0.22 0.10 0.06 16 1 0.05 0.24 0.02 0.15 0.44 0.02 0.15 0.02 0.03 17 6 0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.04 -0.09 -0.11 18 1 -0.01 0.01 0.01 -0.03 0.04 0.01 -0.13 0.14 0.18 19 1 0.03 -0.02 0.00 0.02 0.01 -0.00 0.47 -0.45 0.03 20 1 0.01 0.00 0.01 0.06 -0.04 -0.01 -0.00 0.12 0.15 21 6 -0.00 -0.01 0.01 -0.01 0.05 -0.05 -0.08 -0.02 0.02 22 1 0.00 -0.01 0.01 -0.00 -0.08 0.09 -0.01 -0.38 0.20 23 1 0.00 -0.00 0.01 0.10 0.15 -0.05 0.17 0.21 -0.12 24 1 -0.00 -0.01 0.01 0.11 0.14 -0.07 0.12 -0.05 0.02 25 8 -0.00 -0.02 -0.05 -0.01 -0.02 -0.05 -0.02 0.03 0.10 26 1 -0.04 0.01 -0.00 -0.03 0.01 -0.04 0.05 0.00 -0.04 25 26 27 A A A Frequencies -- 943.7127 969.8048 993.3950 Red. masses -- 1.6370 1.8383 1.8080 Frc consts -- 0.8590 1.0187 1.0512 IR Inten -- 13.6350 24.8956 27.7097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.05 -0.10 -0.01 0.13 0.02 -0.02 -0.02 2 6 0.07 0.05 0.01 0.05 0.04 0.01 0.05 -0.08 0.01 3 6 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.04 0.15 0.01 4 6 -0.01 -0.01 0.00 -0.03 -0.03 0.03 -0.09 -0.02 -0.03 5 6 -0.01 0.02 0.00 -0.03 0.03 -0.02 -0.09 0.04 0.03 6 1 0.00 -0.05 -0.01 -0.01 -0.13 0.05 -0.02 -0.36 -0.10 7 1 0.04 0.04 -0.01 0.12 0.18 -0.00 0.17 0.09 -0.07 8 1 0.05 0.07 0.02 0.08 0.02 0.05 0.24 0.32 0.05 9 6 -0.00 -0.01 -0.00 0.00 -0.02 -0.03 0.03 -0.09 0.02 10 1 -0.00 0.01 0.01 0.04 0.01 0.03 -0.06 0.14 0.01 11 1 -0.01 0.01 -0.00 -0.07 0.08 0.01 0.07 0.03 -0.01 12 1 0.02 -0.02 0.00 0.10 -0.07 0.05 0.31 -0.18 -0.07 13 1 -0.06 -0.00 0.01 -0.11 0.06 0.07 0.13 0.12 -0.00 14 1 -0.01 -0.02 0.00 0.34 -0.12 -0.01 0.04 -0.02 0.05 15 1 0.07 0.06 0.03 -0.05 0.09 0.07 -0.07 -0.12 -0.09 16 1 0.11 -0.00 0.02 0.32 -0.07 0.03 0.13 0.04 -0.02 17 6 -0.10 -0.01 0.03 0.00 -0.09 0.05 0.02 0.05 0.00 18 1 -0.22 0.39 -0.04 -0.04 0.15 -0.09 0.13 -0.24 -0.00 19 1 0.01 0.19 -0.03 -0.03 0.18 -0.04 -0.13 -0.02 0.02 20 1 0.30 -0.16 -0.04 0.38 -0.31 -0.09 -0.24 0.12 -0.01 21 6 0.05 -0.01 -0.11 -0.03 0.10 -0.01 -0.05 -0.02 -0.04 22 1 -0.07 0.17 0.11 0.04 -0.08 -0.04 -0.03 -0.23 0.20 23 1 -0.14 -0.26 0.31 0.14 0.29 -0.24 0.11 0.09 0.03 24 1 0.07 0.51 -0.22 0.04 -0.10 0.03 0.15 0.17 -0.08 25 8 -0.01 0.01 0.08 0.01 -0.03 -0.10 -0.00 -0.00 0.02 26 1 0.00 0.03 0.00 0.04 -0.04 -0.20 -0.02 0.01 0.05 28 29 30 A A A Frequencies -- 1012.5374 1031.8130 1063.5007 Red. masses -- 1.4285 1.3872 1.5144 Frc consts -- 0.8629 0.8702 1.0092 IR Inten -- 26.0175 17.8813 68.9867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.05 -0.01 0.03 2 6 0.03 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 -0.05 0.09 3 6 -0.04 0.01 -0.00 0.07 0.03 0.02 -0.03 0.03 -0.06 4 6 0.04 -0.06 0.04 -0.02 -0.02 -0.05 -0.00 0.00 0.08 5 6 0.09 0.07 -0.04 -0.01 0.03 0.03 -0.02 -0.01 -0.05 6 1 0.02 0.50 0.13 -0.00 0.00 -0.08 -0.01 -0.09 0.13 7 1 -0.12 0.04 0.06 0.01 -0.07 -0.04 0.05 0.18 0.03 8 1 -0.19 -0.25 -0.02 0.06 0.13 0.00 0.00 -0.12 0.03 9 6 -0.10 -0.05 -0.02 -0.05 -0.06 0.04 0.03 -0.00 -0.05 10 1 -0.15 0.42 0.13 -0.18 0.30 0.03 0.13 -0.11 0.03 11 1 -0.04 0.27 -0.04 0.09 0.08 -0.04 -0.11 0.05 0.02 12 1 0.37 -0.21 -0.03 0.28 -0.14 -0.13 -0.01 -0.02 0.12 13 1 -0.14 0.05 0.05 0.25 -0.04 -0.08 -0.09 0.13 0.11 14 1 -0.00 0.01 -0.00 -0.07 0.03 0.02 0.34 -0.19 -0.03 15 1 -0.02 -0.04 -0.03 0.07 -0.04 -0.01 -0.25 -0.17 -0.16 16 1 0.08 0.01 -0.00 -0.10 0.01 -0.01 0.26 0.18 0.03 17 6 0.01 0.01 0.00 -0.05 -0.03 -0.04 -0.04 0.02 -0.09 18 1 0.05 -0.08 -0.01 -0.19 0.27 0.08 -0.16 0.15 0.17 19 1 -0.05 0.01 0.00 0.23 -0.11 -0.00 0.27 -0.25 0.02 20 1 -0.07 0.03 -0.01 0.13 0.00 0.08 -0.11 0.21 0.15 21 6 -0.02 -0.01 -0.02 0.06 0.03 0.07 0.04 0.00 0.00 22 1 -0.02 -0.11 0.10 0.06 0.32 -0.31 0.01 0.15 -0.07 23 1 0.05 0.03 0.03 -0.12 -0.08 -0.11 -0.07 -0.10 0.05 24 1 0.07 0.10 -0.04 -0.20 -0.29 0.13 -0.06 -0.00 0.00 25 8 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.02 26 1 -0.01 0.00 0.03 0.02 -0.00 -0.07 -0.09 0.02 0.26 31 32 33 A A A Frequencies -- 1075.4237 1142.6784 1174.3005 Red. masses -- 2.4237 1.7332 1.4964 Frc consts -- 1.6515 1.3334 1.2158 IR Inten -- 18.7608 56.9515 53.3049 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.03 0.07 0.05 0.09 0.08 -0.02 2 6 -0.16 0.17 0.07 -0.03 -0.01 -0.03 -0.02 -0.05 -0.04 3 6 0.16 -0.15 -0.07 -0.06 -0.00 0.07 0.02 0.03 -0.02 4 6 0.02 -0.04 -0.00 -0.07 0.05 -0.13 0.03 -0.00 0.07 5 6 -0.04 0.03 -0.00 0.06 -0.02 0.06 -0.03 -0.00 -0.03 6 1 -0.01 -0.14 -0.01 0.02 0.22 -0.16 -0.02 -0.12 0.08 7 1 0.10 0.06 -0.05 -0.14 -0.23 0.02 0.05 0.09 -0.01 8 1 0.12 0.08 0.06 -0.15 0.06 -0.11 0.07 -0.05 0.05 9 6 -0.07 -0.02 0.00 0.03 -0.02 0.06 -0.01 -0.01 -0.03 10 1 -0.11 0.19 0.04 -0.11 -0.01 -0.11 0.07 0.01 0.07 11 1 -0.01 0.11 -0.02 0.11 -0.12 0.00 -0.04 0.06 -0.01 12 1 0.11 -0.07 -0.04 0.05 0.02 -0.17 0.02 -0.04 0.09 13 1 0.36 -0.17 -0.07 -0.01 -0.06 -0.05 0.10 0.03 -0.01 14 1 0.39 -0.26 -0.07 0.47 0.00 -0.03 -0.37 0.07 0.03 15 1 -0.22 0.16 0.04 0.01 0.02 0.03 0.13 -0.05 -0.01 16 1 -0.24 0.22 0.06 0.22 -0.09 -0.01 -0.30 -0.02 -0.04 17 6 0.04 0.01 0.02 -0.02 -0.04 -0.02 -0.06 -0.06 0.03 18 1 0.10 -0.12 -0.03 -0.10 0.14 0.03 -0.14 0.25 -0.05 19 1 -0.07 0.03 0.00 0.13 -0.03 -0.01 0.07 0.13 -0.03 20 1 -0.04 -0.00 -0.03 0.12 -0.04 0.04 0.26 -0.17 -0.01 21 6 -0.02 -0.04 -0.03 -0.03 -0.03 -0.03 -0.07 -0.01 0.01 22 1 -0.05 -0.07 0.14 -0.04 -0.12 0.15 -0.02 -0.23 0.13 23 1 0.01 -0.05 0.12 0.04 0.00 0.09 0.09 0.13 -0.03 24 1 0.06 0.15 -0.06 0.07 0.11 -0.05 0.08 -0.07 0.03 25 8 0.01 -0.01 -0.02 0.03 -0.00 -0.04 0.04 0.01 -0.02 26 1 -0.07 0.01 0.21 -0.16 0.04 0.48 -0.17 0.07 0.53 34 35 36 A A A Frequencies -- 1189.8371 1216.0537 1254.7680 Red. masses -- 1.9008 2.3328 2.0164 Frc consts -- 1.5855 2.0325 1.8705 IR Inten -- 32.3715 45.5915 39.0797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 -0.12 -0.14 0.17 0.17 0.05 -0.11 0.09 2 6 -0.00 -0.02 0.07 -0.04 -0.03 -0.08 0.01 0.07 -0.06 3 6 -0.06 0.05 -0.05 0.04 0.02 0.03 -0.00 -0.03 0.01 4 6 -0.07 0.07 0.05 0.04 0.00 0.04 -0.14 0.12 0.08 5 6 0.02 -0.03 -0.03 -0.03 -0.00 -0.02 0.05 -0.04 -0.04 6 1 -0.00 0.04 0.07 -0.02 -0.10 0.05 0.02 0.06 0.14 7 1 -0.10 0.02 0.06 0.05 0.03 -0.03 -0.21 0.04 0.13 8 1 -0.09 -0.10 -0.04 0.07 -0.03 0.05 -0.16 -0.09 -0.11 9 6 0.04 -0.04 -0.02 -0.02 -0.00 -0.02 0.05 -0.05 -0.04 10 1 0.07 -0.07 0.00 0.03 0.04 0.06 0.12 -0.14 0.02 11 1 -0.04 -0.01 0.01 -0.01 0.06 -0.01 -0.07 -0.05 0.01 12 1 0.14 -0.10 0.06 0.01 -0.02 0.05 0.25 -0.17 0.13 13 1 0.37 0.04 -0.00 0.11 -0.03 -0.05 0.63 -0.14 -0.08 14 1 0.31 -0.13 -0.04 -0.41 0.14 0.06 -0.15 0.09 -0.01 15 1 0.50 -0.19 -0.10 0.12 0.05 0.09 0.03 0.16 0.10 16 1 -0.04 0.22 0.01 0.23 -0.18 -0.05 -0.05 -0.14 -0.01 17 6 0.03 -0.04 0.06 0.05 -0.03 -0.06 -0.01 0.03 -0.04 18 1 0.11 -0.08 -0.15 0.06 -0.15 0.08 -0.05 0.02 0.10 19 1 -0.09 0.14 -0.01 0.17 -0.23 0.01 0.01 -0.07 0.00 20 1 0.15 -0.20 -0.12 0.01 0.05 0.06 -0.11 0.13 0.07 21 6 0.03 -0.05 0.03 0.06 -0.08 -0.07 -0.03 0.02 -0.02 22 1 -0.02 0.10 -0.01 -0.10 0.23 0.13 -0.01 -0.02 0.00 23 1 -0.10 -0.17 0.09 -0.10 -0.29 0.32 0.10 0.13 -0.05 24 1 -0.10 -0.03 0.03 -0.06 0.32 -0.14 0.09 0.07 -0.04 25 8 -0.00 -0.01 0.03 0.01 -0.02 -0.04 -0.01 0.01 -0.01 26 1 0.06 -0.02 -0.14 -0.01 -0.00 -0.03 0.02 -0.00 -0.10 37 38 39 A A A Frequencies -- 1313.9843 1326.3708 1348.1013 Red. masses -- 1.5938 1.3181 1.2941 Frc consts -- 1.6213 1.3662 1.3857 IR Inten -- 236.9081 32.4141 97.4202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.03 0.01 -0.13 -0.01 -0.08 -0.01 2 6 0.01 0.00 0.00 -0.04 0.01 -0.01 -0.06 0.03 -0.01 3 6 -0.05 -0.08 -0.01 0.04 -0.03 0.04 -0.07 0.02 0.02 4 6 0.08 0.16 -0.02 -0.02 0.02 0.02 0.04 -0.03 -0.00 5 6 -0.04 -0.04 0.01 0.01 -0.02 -0.01 -0.02 0.06 -0.00 6 1 -0.00 -0.32 -0.10 0.00 -0.01 0.05 0.00 -0.07 0.04 7 1 0.05 -0.06 -0.05 -0.08 0.08 0.09 0.14 -0.36 -0.31 8 1 -0.04 -0.08 0.03 -0.04 0.08 -0.09 0.17 -0.36 0.33 9 6 -0.05 -0.06 0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.00 10 1 0.18 0.04 0.30 0.05 -0.02 0.04 0.04 0.01 0.05 11 1 0.35 0.14 -0.18 0.01 -0.01 -0.02 0.06 -0.02 -0.03 12 1 0.20 -0.11 -0.11 0.06 -0.04 0.05 -0.05 0.03 0.02 13 1 -0.11 0.20 0.42 0.06 -0.07 -0.04 0.28 -0.05 -0.06 14 1 0.11 0.43 -0.17 -0.26 0.11 0.04 0.03 -0.00 0.01 15 1 -0.05 -0.00 -0.02 -0.44 0.08 -0.00 0.39 -0.02 0.02 16 1 -0.03 -0.01 0.01 0.69 -0.14 0.00 0.36 -0.07 -0.01 17 6 0.00 -0.00 -0.00 0.01 -0.00 0.04 0.01 0.02 0.00 18 1 -0.00 0.00 0.00 0.06 -0.01 -0.13 0.02 -0.03 0.02 19 1 -0.01 0.01 -0.00 -0.05 0.07 0.01 -0.07 -0.01 0.01 20 1 -0.01 0.01 0.00 -0.01 -0.09 -0.09 -0.07 0.02 -0.02 21 6 0.00 -0.00 0.00 0.02 0.01 0.03 -0.00 0.01 0.01 22 1 0.00 -0.00 0.00 0.04 -0.00 -0.05 0.01 0.04 -0.07 23 1 -0.00 0.00 -0.00 -0.08 -0.06 -0.06 0.03 0.06 -0.09 24 1 -0.01 0.01 -0.00 -0.09 -0.11 0.05 0.00 0.03 0.00 25 8 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 26 1 0.01 -0.01 -0.03 -0.07 0.03 0.22 -0.06 0.02 0.19 40 41 42 A A A Frequencies -- 1362.4193 1368.9655 1392.0613 Red. masses -- 1.1187 1.2746 1.6862 Frc consts -- 1.2235 1.4074 1.9252 IR Inten -- 48.8282 44.0475 91.6229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 -0.07 0.01 -0.16 -0.09 -0.00 2 6 0.02 -0.01 0.01 -0.04 0.01 -0.01 0.07 0.01 0.00 3 6 0.02 0.03 0.02 -0.03 0.02 -0.00 0.03 -0.01 -0.01 4 6 -0.02 0.01 -0.01 0.04 -0.06 -0.01 -0.01 0.08 0.01 5 6 0.01 0.01 0.00 -0.01 -0.07 0.01 0.01 -0.00 -0.01 6 1 0.01 -0.01 0.00 -0.06 0.24 -0.11 0.03 -0.16 0.03 7 1 -0.03 -0.09 -0.03 0.08 0.44 0.24 -0.11 -0.05 0.02 8 1 -0.03 -0.08 0.02 -0.01 0.42 -0.26 -0.09 -0.06 -0.02 9 6 -0.07 0.04 -0.02 -0.04 0.03 -0.01 0.02 -0.04 0.01 10 1 0.34 -0.16 0.36 0.14 0.01 0.19 -0.08 0.01 -0.09 11 1 0.43 -0.21 -0.24 0.20 -0.02 -0.11 -0.10 0.10 0.06 12 1 0.18 -0.08 0.14 -0.07 0.03 0.06 0.06 -0.03 -0.10 13 1 -0.19 -0.17 -0.34 0.13 0.04 0.05 -0.30 -0.05 -0.13 14 1 -0.01 -0.37 0.14 0.06 0.05 -0.02 -0.08 -0.18 0.06 15 1 -0.07 0.01 0.01 0.42 -0.04 0.02 0.10 0.03 0.03 16 1 -0.07 0.04 -0.00 0.08 -0.01 -0.00 -0.32 0.07 0.00 17 6 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.05 0.03 0.00 18 1 -0.00 0.00 -0.00 0.01 -0.03 0.04 0.05 -0.06 0.07 19 1 0.02 -0.00 -0.00 -0.07 -0.04 0.01 -0.18 -0.12 0.04 20 1 0.02 -0.00 0.01 -0.05 0.02 -0.02 -0.11 -0.02 -0.11 21 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.05 0.03 0.01 22 1 0.01 -0.03 0.01 0.00 0.06 -0.05 0.03 0.07 -0.02 23 1 -0.02 -0.02 0.03 0.03 0.05 -0.08 -0.10 -0.05 -0.14 24 1 0.01 -0.02 0.00 -0.01 0.06 -0.01 -0.19 0.02 0.01 25 8 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.05 0.02 -0.03 26 1 0.02 -0.01 -0.05 -0.06 0.02 0.20 -0.19 0.07 0.60 43 44 45 A A A Frequencies -- 1400.6446 1426.9121 1440.9319 Red. masses -- 1.4745 1.2732 1.2029 Frc consts -- 1.7044 1.5274 1.4716 IR Inten -- 30.8091 11.5961 3.3909 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 -0.01 0.04 -0.01 0.02 -0.00 -0.00 2 6 -0.08 0.01 0.00 0.01 -0.01 -0.00 -0.05 -0.01 0.01 3 6 -0.00 0.01 0.02 -0.01 0.00 0.01 0.07 -0.01 -0.02 4 6 0.08 0.12 0.01 0.01 0.00 -0.00 -0.02 0.03 -0.01 5 6 -0.02 -0.05 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.02 6 1 -0.01 -0.14 0.03 0.00 -0.01 0.02 0.03 -0.08 -0.22 7 1 -0.05 0.10 0.09 -0.01 0.00 0.00 0.05 -0.00 -0.01 8 1 -0.03 0.07 -0.08 0.01 0.01 -0.00 -0.18 -0.09 -0.04 9 6 0.02 -0.07 0.02 -0.00 -0.00 0.00 0.00 0.02 -0.02 10 1 -0.11 0.10 -0.06 0.00 0.00 0.00 -0.11 0.12 -0.10 11 1 -0.09 0.37 0.06 0.01 0.02 -0.00 -0.14 -0.37 0.05 12 1 -0.06 0.03 -0.28 -0.01 0.01 -0.02 0.19 -0.14 0.38 13 1 -0.29 -0.19 -0.35 0.00 -0.02 -0.04 -0.31 0.08 0.09 14 1 -0.10 -0.37 0.15 -0.00 -0.03 0.02 -0.07 0.03 -0.01 15 1 0.30 -0.03 0.03 -0.09 0.01 0.00 0.20 -0.03 0.03 16 1 0.27 0.01 -0.01 -0.01 0.01 -0.00 0.09 0.07 -0.01 17 6 -0.02 0.00 -0.00 0.08 -0.10 -0.01 -0.03 0.02 0.00 18 1 -0.01 -0.00 0.00 -0.15 0.42 0.10 0.04 -0.12 -0.04 19 1 0.03 0.03 -0.01 -0.32 0.36 -0.17 0.11 -0.07 0.04 20 1 0.02 0.02 0.04 -0.37 0.21 0.22 0.11 -0.05 -0.04 21 6 -0.02 0.00 -0.00 -0.01 -0.07 0.04 -0.02 -0.05 0.04 22 1 0.01 -0.06 -0.05 -0.04 0.20 -0.18 -0.00 0.14 -0.24 23 1 0.03 0.04 0.03 0.14 0.13 -0.22 0.12 0.13 -0.21 24 1 0.13 -0.00 -0.00 0.03 0.31 -0.05 0.11 0.30 -0.04 25 8 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 0.06 -0.02 -0.20 0.01 -0.01 -0.01 0.00 -0.00 -0.01 46 47 48 A A A Frequencies -- 1444.0433 1455.6752 1468.9521 Red. masses -- 1.1774 1.2709 1.3153 Frc consts -- 1.4465 1.5867 1.6722 IR Inten -- 4.6106 23.6704 52.0309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 2 6 0.03 -0.01 -0.00 -0.07 -0.01 0.00 0.04 -0.01 -0.01 3 6 -0.01 0.00 0.00 0.09 -0.01 -0.02 -0.09 -0.00 0.03 4 6 -0.02 -0.03 -0.00 -0.06 -0.03 -0.02 0.11 0.04 -0.05 5 6 0.01 0.01 -0.03 0.03 0.03 -0.03 -0.03 -0.03 -0.02 6 1 0.00 0.00 0.28 0.03 -0.08 0.50 -0.02 -0.10 0.45 7 1 -0.17 -0.06 0.03 -0.41 -0.18 0.07 -0.27 -0.09 0.07 8 1 0.13 0.08 0.02 0.17 0.15 -0.01 0.29 0.28 -0.00 9 6 -0.00 -0.00 0.02 -0.01 0.02 0.01 -0.01 0.00 -0.02 10 1 0.10 -0.17 0.06 0.04 -0.17 -0.02 -0.15 0.35 -0.02 11 1 0.12 0.26 -0.04 0.05 -0.05 -0.02 -0.10 -0.31 0.03 12 1 -0.09 0.10 -0.32 0.11 -0.00 -0.08 0.02 -0.10 0.41 13 1 0.06 -0.00 0.00 -0.28 0.16 0.22 0.11 -0.10 -0.11 14 1 0.04 0.01 -0.01 -0.02 0.17 -0.06 0.13 -0.06 0.02 15 1 -0.13 0.04 0.04 0.33 -0.02 0.09 -0.13 0.06 0.06 16 1 -0.07 0.06 -0.01 0.11 0.13 -0.03 -0.06 0.04 -0.02 17 6 -0.04 0.04 0.01 0.02 -0.01 -0.01 -0.00 0.01 0.00 18 1 0.08 -0.19 -0.10 -0.04 0.06 0.08 0.01 -0.01 -0.02 19 1 0.20 -0.16 0.08 -0.10 0.08 -0.04 0.02 -0.04 0.02 20 1 0.18 -0.12 -0.11 -0.05 0.06 0.07 0.01 -0.02 -0.03 21 6 -0.02 -0.07 0.05 -0.00 0.03 -0.02 0.00 -0.00 0.00 22 1 -0.03 0.22 -0.25 0.02 -0.10 0.05 -0.01 0.02 -0.00 23 1 0.16 0.16 -0.27 -0.06 -0.05 0.09 0.01 0.01 -0.00 24 1 0.07 0.37 -0.05 0.02 -0.10 0.01 -0.01 0.01 -0.00 25 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 1 -0.01 0.00 0.03 0.01 0.00 -0.02 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 1500.7586 1505.1740 1510.5422 Red. masses -- 1.0664 1.0895 1.1560 Frc consts -- 1.4151 1.4543 1.5540 IR Inten -- 4.7452 10.8177 9.1866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.05 -0.02 0.00 -0.04 -0.02 0.00 0.01 0.01 3 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 4 6 -0.01 0.01 0.00 -0.01 0.03 0.00 0.04 0.04 0.01 5 6 -0.01 -0.01 0.00 -0.02 -0.04 -0.00 -0.04 -0.06 -0.01 6 1 -0.02 0.11 -0.05 -0.07 0.28 -0.01 -0.09 0.31 0.07 7 1 0.11 0.02 -0.04 0.21 0.01 -0.08 0.21 0.03 -0.08 8 1 0.04 -0.03 0.03 0.18 -0.01 0.09 0.28 0.06 0.11 9 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.04 0.05 0.02 10 1 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.10 -0.41 -0.24 11 1 0.00 0.01 0.00 -0.01 0.00 0.01 -0.13 -0.13 0.06 12 1 -0.00 0.00 -0.01 0.02 -0.01 -0.01 0.51 -0.11 -0.18 13 1 0.01 0.00 0.01 0.01 -0.01 0.01 -0.07 -0.00 -0.01 14 1 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.03 -0.02 0.01 15 1 -0.05 0.20 0.36 -0.04 0.20 0.36 -0.00 -0.06 -0.12 16 1 0.05 0.39 -0.11 0.04 0.39 -0.11 -0.03 -0.13 0.04 17 6 0.03 0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.00 0.02 18 1 -0.08 0.24 0.06 0.03 -0.20 0.11 0.02 0.08 -0.18 19 1 -0.20 -0.30 0.09 0.03 0.21 -0.08 0.11 -0.03 0.02 20 1 -0.13 -0.18 -0.31 0.19 0.13 0.25 -0.15 -0.02 -0.08 21 6 -0.03 0.00 -0.01 0.02 0.02 0.02 0.00 -0.01 -0.01 22 1 0.01 0.09 -0.21 0.10 -0.25 0.02 -0.04 0.08 0.06 23 1 0.08 0.02 0.28 -0.23 -0.14 -0.25 0.07 0.05 0.01 24 1 0.33 -0.14 0.03 -0.15 0.16 -0.02 -0.05 -0.02 0.00 25 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1513.1298 1518.7648 1524.6668 Red. masses -- 1.0627 1.3183 1.0804 Frc consts -- 1.4336 1.7916 1.4797 IR Inten -- 3.5484 17.3200 5.0071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.02 0.00 0.01 0.01 -0.06 -0.02 0.01 2 6 0.01 0.02 0.01 -0.01 0.03 0.02 0.02 0.01 0.00 3 6 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.00 -0.00 -0.00 4 6 0.01 0.00 0.00 -0.09 0.06 -0.01 -0.00 0.00 -0.00 5 6 -0.01 -0.01 -0.00 -0.02 -0.06 -0.01 -0.00 -0.00 -0.00 6 1 -0.02 0.05 0.03 -0.09 0.46 0.14 -0.01 0.02 0.01 7 1 0.02 0.00 -0.01 0.19 -0.09 -0.12 0.01 -0.00 -0.01 8 1 0.06 0.02 0.02 0.34 0.01 0.16 0.02 0.01 0.01 9 6 -0.01 0.01 0.01 0.05 -0.06 -0.02 0.00 -0.00 -0.00 10 1 -0.02 -0.09 -0.05 0.08 0.32 0.18 0.00 0.01 0.00 11 1 -0.03 -0.03 0.01 0.10 0.06 -0.04 0.00 0.00 -0.00 12 1 0.11 -0.02 -0.04 -0.35 0.04 0.17 -0.01 0.00 0.00 13 1 0.02 -0.01 -0.01 -0.21 0.04 0.05 0.01 0.00 0.01 14 1 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.01 0.01 -0.00 15 1 -0.07 -0.11 -0.22 0.03 -0.13 -0.22 -0.00 -0.02 -0.05 16 1 -0.02 -0.23 0.07 -0.05 -0.22 0.07 -0.06 -0.06 0.02 17 6 0.01 0.02 -0.04 0.01 0.00 0.01 -0.01 -0.02 0.01 18 1 -0.11 -0.12 0.54 -0.01 0.10 -0.06 0.12 -0.14 -0.25 19 1 -0.43 -0.12 -0.00 -0.00 -0.10 0.04 0.28 0.29 -0.08 20 1 0.37 -0.05 0.03 -0.10 -0.06 -0.12 -0.08 0.17 0.22 21 6 -0.02 0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.01 22 1 0.10 -0.13 -0.25 0.00 0.00 -0.01 0.13 -0.06 -0.45 23 1 -0.13 -0.10 0.03 0.00 0.00 -0.02 -0.11 -0.12 0.29 24 1 0.24 0.07 0.00 0.00 0.04 -0.01 0.52 -0.08 0.02 25 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 26 1 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.04 0.02 0.13 55 56 57 A A A Frequencies -- 1530.9019 2910.2041 3005.0263 Red. masses -- 1.0689 1.0713 1.0560 Frc consts -- 1.4760 5.3459 5.6184 IR Inten -- 13.6242 206.9298 57.3011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.01 0.00 -0.01 -0.03 -0.07 0.00 -0.00 0.00 4 6 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 6 1 -0.02 0.09 0.01 0.01 0.00 0.00 -0.03 -0.00 -0.00 7 1 0.05 -0.01 -0.03 -0.01 0.02 -0.03 0.04 -0.05 0.08 8 1 0.06 -0.00 0.03 -0.00 0.01 0.02 0.03 -0.03 -0.05 9 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.05 10 1 0.01 0.03 0.01 0.01 0.00 -0.01 0.16 0.06 -0.16 11 1 0.01 0.00 -0.00 0.02 -0.00 0.04 0.40 -0.00 0.85 12 1 -0.02 -0.00 0.02 -0.00 -0.01 -0.00 -0.07 -0.19 -0.05 13 1 -0.07 0.00 0.00 -0.00 0.04 -0.05 0.00 0.02 -0.01 14 1 -0.02 -0.00 0.00 0.14 0.30 0.94 -0.00 -0.01 -0.04 15 1 -0.04 0.04 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.03 0.07 -0.01 -0.00 -0.01 -0.03 0.00 0.00 0.00 17 6 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.02 -0.26 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.06 0.20 -0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.27 0.11 0.25 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 -0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.21 0.45 0.15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.40 0.26 0.27 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.02 -0.28 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 1 -0.02 0.01 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 3030.6552 3048.4295 3053.9615 Red. masses -- 1.0471 1.0356 1.0382 Frc consts -- 5.6663 5.6700 5.7053 IR Inten -- 34.2874 25.2586 26.8481 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 -0.01 -0.00 3 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.02 0.05 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 -0.28 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.32 -0.37 0.67 0.00 -0.00 0.00 -0.01 0.01 -0.01 8 1 0.20 -0.19 -0.36 -0.00 0.00 0.00 -0.00 0.00 0.01 9 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.05 -0.00 -0.11 -0.00 -0.00 -0.00 0.00 0.00 0.01 12 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.03 0.02 0.00 0.04 -0.02 -0.01 -0.13 0.08 14 1 0.00 0.01 0.04 -0.00 -0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.02 -0.01 0.00 0.01 -0.00 0.02 0.11 -0.07 16 1 -0.00 -0.00 -0.02 0.00 0.00 0.02 0.00 0.02 0.10 17 6 -0.00 0.00 -0.00 -0.03 0.03 0.00 -0.02 0.02 0.00 18 1 0.00 0.00 0.00 0.48 0.19 0.14 0.29 0.11 0.09 19 1 0.00 -0.00 -0.00 0.01 -0.14 -0.46 0.01 -0.09 -0.29 20 1 -0.00 -0.00 0.00 -0.11 -0.34 0.26 -0.07 -0.22 0.17 21 6 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.02 22 1 0.01 0.00 0.00 -0.34 -0.11 -0.09 0.51 0.16 0.14 23 1 -0.00 0.00 0.00 0.17 -0.19 -0.05 -0.27 0.31 0.07 24 1 -0.00 -0.00 -0.00 0.00 0.07 0.29 -0.00 -0.10 -0.43 25 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3065.6403 3073.9564 3079.6621 Red. masses -- 1.0773 1.0615 1.0882 Frc consts -- 5.9652 5.9100 6.0806 IR Inten -- 5.7483 15.9258 8.6053 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 0.02 -0.00 -0.01 -0.06 -0.02 0.00 0.01 -0.00 3 6 -0.00 -0.06 0.04 -0.00 -0.02 0.01 0.00 0.01 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.08 6 1 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.14 0.02 -0.01 7 1 0.02 -0.02 0.04 0.03 -0.03 0.05 0.20 -0.24 0.38 8 1 -0.00 0.00 0.01 -0.05 0.05 0.08 -0.38 0.38 0.65 9 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 11 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.01 0.00 0.01 12 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 13 1 0.07 0.78 -0.46 0.02 0.28 -0.17 -0.01 -0.07 0.04 14 1 -0.01 -0.03 -0.03 -0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.04 -0.26 0.16 0.09 0.57 -0.36 -0.02 -0.11 0.07 16 1 -0.00 -0.02 -0.12 0.02 0.13 0.62 -0.00 -0.00 -0.03 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 1 0.05 0.02 0.01 -0.06 -0.02 -0.02 0.01 0.00 0.00 19 1 0.00 -0.01 -0.05 -0.00 0.01 0.04 0.00 -0.00 -0.00 20 1 -0.01 -0.03 0.02 0.01 0.03 -0.02 0.00 -0.00 -0.00 21 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.14 0.05 0.04 -0.04 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.05 0.05 0.01 0.04 -0.05 -0.01 -0.00 0.01 0.00 24 1 -0.00 -0.03 -0.12 -0.00 0.01 0.02 0.00 -0.00 -0.00 25 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 3097.9167 3114.1932 3118.5142 Red. masses -- 1.0755 1.1021 1.1038 Frc consts -- 6.0814 6.2972 6.3245 IR Inten -- 3.9931 6.9541 14.6617 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 0.01 0.00 0.03 -0.07 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 8 1 -0.01 0.01 0.01 -0.00 0.00 0.01 0.03 -0.02 -0.05 9 6 -0.04 0.01 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.66 0.25 -0.55 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.13 -0.00 -0.24 0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.12 -0.32 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.08 0.05 14 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 15 1 0.00 0.00 -0.00 0.01 0.05 -0.03 -0.07 -0.46 0.27 16 1 0.00 0.00 0.00 -0.00 -0.02 -0.08 0.02 0.15 0.61 17 6 0.00 -0.00 -0.00 0.03 0.03 0.03 0.02 0.01 0.04 18 1 -0.00 -0.00 -0.00 -0.40 -0.15 -0.11 -0.27 -0.10 -0.07 19 1 -0.00 0.00 0.00 0.02 -0.11 -0.35 0.02 -0.11 -0.36 20 1 0.00 0.00 -0.00 -0.02 -0.10 0.09 0.02 0.04 -0.02 21 6 -0.00 0.00 -0.00 -0.06 -0.00 -0.04 0.02 0.00 0.01 22 1 0.00 0.00 0.00 0.53 0.18 0.14 -0.16 -0.05 -0.04 23 1 0.00 -0.00 -0.00 0.18 -0.23 -0.06 -0.05 0.07 0.02 24 1 -0.00 0.00 0.00 -0.01 0.10 0.45 0.00 -0.03 -0.12 25 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 3120.0519 3128.8480 3132.3891 Red. masses -- 1.1021 1.1034 1.1028 Frc consts -- 6.3213 6.3642 6.3751 IR Inten -- 68.6075 44.4136 50.8242 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 0.01 -0.04 -0.00 -0.01 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -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 1 -0.00 -0.05 0.03 0.00 0.03 -0.02 0.00 0.03 -0.02 14 1 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 15 1 -0.04 -0.24 0.14 0.02 0.13 -0.08 -0.01 -0.05 0.03 16 1 0.01 0.08 0.35 -0.01 -0.04 -0.16 0.00 0.02 0.08 17 6 -0.04 -0.04 -0.02 -0.03 -0.04 0.07 0.00 0.00 -0.02 18 1 0.48 0.18 0.14 0.16 0.05 0.06 0.02 0.01 0.00 19 1 -0.02 0.09 0.30 0.02 -0.16 -0.49 -0.01 0.05 0.15 20 1 0.06 0.23 -0.18 0.18 0.61 -0.44 -0.03 -0.10 0.07 21 6 -0.05 0.00 -0.02 0.01 -0.01 -0.01 0.04 -0.06 -0.06 22 1 0.37 0.13 0.10 -0.04 -0.02 -0.01 -0.02 -0.02 -0.02 23 1 0.18 -0.22 -0.05 -0.12 0.14 0.03 -0.47 0.55 0.11 24 1 -0.01 0.06 0.24 0.00 0.02 0.10 0.01 0.13 0.62 25 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3187.6832 3189.9098 3733.8362 Red. masses -- 1.1038 1.1012 1.0663 Frc consts -- 6.6084 6.6017 8.7584 IR Inten -- 5.4136 9.5016 43.6268 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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 0.00 -0.00 -0.09 0.00 0.00 -0.00 0.00 -0.00 6 1 -0.07 -0.01 -0.00 0.94 0.14 0.02 0.00 0.00 -0.00 7 1 -0.01 0.01 -0.01 0.05 -0.07 0.14 0.00 0.00 0.00 8 1 -0.01 0.01 0.02 0.10 -0.11 -0.20 0.00 -0.00 -0.00 9 6 -0.05 -0.08 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.27 0.10 -0.24 0.02 0.01 -0.02 -0.00 -0.00 -0.00 11 1 0.03 -0.01 0.10 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 0.30 0.84 0.18 0.02 0.06 0.01 -0.00 -0.00 -0.00 13 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -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 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.03 -0.02 26 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.84 0.48 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 129.12794 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 607.217261 2365.982176 2568.223677 X 0.999964 -0.001335 -0.008357 Y 0.001216 0.999899 -0.014191 Z 0.008375 0.014181 0.999864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14264 0.03661 0.03373 Rotational constants (GHZ): 2.97215 0.76279 0.70272 Zero-point vibrational energy 618246.5 (Joules/Mol) 147.76446 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.33 85.46 131.67 162.77 186.99 (Kelvin) 275.16 328.28 344.54 368.36 384.73 437.43 495.92 568.94 581.24 623.81 657.63 742.40 765.19 940.46 1106.39 1149.53 1196.03 1264.94 1334.24 1357.79 1395.33 1429.27 1456.82 1484.55 1530.14 1547.29 1644.06 1689.56 1711.91 1749.63 1805.33 1890.53 1908.35 1939.62 1960.22 1969.64 2002.87 2015.22 2053.01 2073.18 2077.66 2094.39 2113.49 2159.26 2165.61 2173.33 2177.06 2185.16 2193.66 2202.63 4187.13 4323.56 4360.44 4386.01 4393.97 4410.77 4422.74 4430.95 4457.21 4480.63 4486.85 4489.06 4501.71 4506.81 4586.37 4589.57 5372.16 Zero-point correction= 0.235478 (Hartree/Particle) Thermal correction to Energy= 0.247968 Thermal correction to Enthalpy= 0.248912 Thermal correction to Gibbs Free Energy= 0.196970 Sum of electronic and zero-point Energies= -389.876754 Sum of electronic and thermal Energies= -389.864263 Sum of electronic and thermal Enthalpies= -389.863319 Sum of electronic and thermal Free Energies= -389.915261 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 155.602 45.264 109.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.480 Rotational 0.889 2.981 29.691 Vibrational 153.825 39.303 39.150 Vibration 1 0.593 1.984 5.915 Vibration 2 0.597 1.974 4.477 Vibration 3 0.602 1.955 3.627 Vibration 4 0.607 1.939 3.214 Vibration 5 0.612 1.923 2.947 Vibration 6 0.634 1.852 2.216 Vibration 7 0.651 1.798 1.893 Vibration 8 0.657 1.780 1.807 Vibration 9 0.666 1.753 1.689 Vibration 10 0.673 1.733 1.613 Vibration 11 0.695 1.666 1.395 Vibration 12 0.723 1.586 1.190 Vibration 13 0.762 1.480 0.980 Vibration 14 0.769 1.462 0.948 Vibration 15 0.794 1.397 0.847 Vibration 16 0.815 1.345 0.775 Vibration 17 0.871 1.215 0.619 Vibration 18 0.887 1.180 0.583 Q Log10(Q) Ln(Q) Total Bot 0.251191D-90 -90.599995 -208.614198 Total V=0 0.515359D+18 17.712109 40.783639 Vib (Bot) 0.633404-104 -104.198319 -239.925496 Vib (Bot) 1 0.720745D+01 0.857782 1.975115 Vib (Bot) 2 0.347692D+01 0.541195 1.246147 Vib (Bot) 3 0.224608D+01 0.351425 0.809185 Vib (Bot) 4 0.180918D+01 0.257481 0.592871 Vib (Bot) 5 0.156863D+01 0.195520 0.450200 Vib (Bot) 6 0.104604D+01 0.019547 0.045007 Vib (Bot) 7 0.863905D+00 -0.063534 -0.146293 Vib (Bot) 8 0.819025D+00 -0.086703 -0.199640 Vib (Bot) 9 0.760127D+00 -0.119114 -0.274269 Vib (Bot) 10 0.723684D+00 -0.140451 -0.323400 Vib (Bot) 11 0.624101D+00 -0.204745 -0.471443 Vib (Bot) 12 0.537108D+00 -0.269938 -0.621556 Vib (Bot) 13 0.452240D+00 -0.344631 -0.793542 Vib (Bot) 14 0.439906D+00 -0.356641 -0.821195 Vib (Bot) 15 0.400748D+00 -0.397129 -0.914423 Vib (Bot) 16 0.373019D+00 -0.428269 -0.986126 Vib (Bot) 17 0.313966D+00 -0.503118 -1.158472 Vib (Bot) 18 0.300199D+00 -0.522591 -1.203311 Vib (V=0) 0.129953D+05 4.113785 9.472341 Vib (V=0) 1 0.772477D+01 0.887886 2.044432 Vib (V=0) 2 0.401269D+01 0.603435 1.389461 Vib (V=0) 3 0.280106D+01 0.447322 1.029997 Vib (V=0) 4 0.237700D+01 0.376028 0.865838 Vib (V=0) 5 0.214639D+01 0.331708 0.763786 Vib (V=0) 6 0.165939D+01 0.219949 0.506451 Vib (V=0) 7 0.149816D+01 0.175559 0.404240 Vib (V=0) 8 0.145958D+01 0.164229 0.378152 Vib (V=0) 9 0.140983D+01 0.149167 0.343470 Vib (V=0) 10 0.137961D+01 0.139757 0.321803 Vib (V=0) 11 0.129969D+01 0.113839 0.262125 Vib (V=0) 12 0.123382D+01 0.091250 0.210111 Vib (V=0) 13 0.117418D+01 0.069735 0.160572 Vib (V=0) 14 0.116597D+01 0.066688 0.153554 Vib (V=0) 15 0.114078D+01 0.057202 0.131712 Vib (V=0) 16 0.112381D+01 0.050694 0.116728 Vib (V=0) 17 0.109040D+01 0.037587 0.086546 Vib (V=0) 18 0.108320D+01 0.034708 0.079917 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.576746D+08 7.760984 17.870327 Rotational 0.687606D+06 5.837340 13.440972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014602 -0.000019960 -0.000016720 2 6 -0.000023709 0.000004551 -0.000022652 3 6 0.000057856 0.000031381 0.000020969 4 6 0.000014856 -0.000014774 0.000007933 5 6 0.000019839 0.000027382 0.000001413 6 1 -0.000002906 -0.000008819 0.000000562 7 1 -0.000004882 -0.000009211 -0.000003570 8 1 0.000002740 -0.000007525 0.000000240 9 6 -0.000016823 0.000035203 -0.000017002 10 1 0.000004507 -0.000005446 0.000003538 11 1 -0.000002749 -0.000009248 0.000004337 12 1 0.000000046 -0.000003603 -0.000006145 13 1 -0.000018449 -0.000007621 0.000010136 14 1 -0.000017695 -0.000003947 -0.000004982 15 1 0.000011092 -0.000003321 0.000001464 16 1 0.000003940 0.000003256 -0.000007931 17 6 -0.000001455 -0.000009128 0.000007473 18 1 0.000002226 -0.000003032 0.000000801 19 1 -0.000002895 -0.000000004 -0.000000230 20 1 -0.000003137 -0.000002606 0.000003993 21 6 -0.000004861 0.000009350 -0.000006413 22 1 -0.000000972 -0.000000707 0.000005801 23 1 -0.000000669 0.000001613 -0.000002335 24 1 -0.000002940 -0.000007041 0.000003159 25 8 -0.000004224 -0.000001558 0.000045533 26 1 0.000005864 0.000004814 -0.000029370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057856 RMS 0.000013991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031243 RMS 0.000007190 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 --- 0.00026 0.00086 0.00178 0.00204 0.00254 Eigenvalues --- 0.00317 0.00431 0.00574 0.01890 0.02435 Eigenvalues --- 0.03678 0.03796 0.03966 0.04083 0.04566 Eigenvalues --- 0.04615 0.04655 0.04671 0.04770 0.04800 Eigenvalues --- 0.05343 0.05520 0.06521 0.07008 0.07330 Eigenvalues --- 0.07852 0.10104 0.11195 0.12066 0.12404 Eigenvalues --- 0.12509 0.12582 0.12718 0.12823 0.13185 Eigenvalues --- 0.14038 0.14560 0.14663 0.15023 0.15416 Eigenvalues --- 0.16730 0.17836 0.19204 0.19484 0.20001 Eigenvalues --- 0.21840 0.23018 0.27009 0.27435 0.28186 Eigenvalues --- 0.30317 0.31039 0.32107 0.32773 0.33263 Eigenvalues --- 0.33432 0.33639 0.33741 0.33818 0.33933 Eigenvalues --- 0.33987 0.34133 0.34352 0.34628 0.34757 Eigenvalues --- 0.34863 0.35369 0.35808 0.36068 0.36194 Eigenvalues --- 0.38775 0.50193 Angle between quadratic step and forces= 83.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00371395 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91601 -0.00001 0.00000 -0.00003 -0.00003 2.91598 R2 2.90067 -0.00000 0.00000 -0.00002 -0.00002 2.90065 R3 2.90249 -0.00001 0.00000 -0.00006 -0.00006 2.90243 R4 2.72414 0.00000 0.00000 0.00006 0.00006 2.72420 R5 2.89046 0.00003 0.00000 0.00022 0.00022 2.89068 R6 2.06920 -0.00001 0.00000 -0.00007 -0.00007 2.06913 R7 2.07005 -0.00001 0.00000 -0.00004 -0.00004 2.07001 R8 2.76003 -0.00000 0.00000 -0.00010 -0.00010 2.75993 R9 2.07678 -0.00001 0.00000 -0.00013 -0.00013 2.07665 R10 2.10632 -0.00001 0.00000 0.00012 0.00012 2.10644 R11 2.77365 -0.00001 0.00000 0.00004 0.00004 2.77370 R12 2.77197 -0.00002 0.00000 -0.00006 -0.00006 2.77191 R13 2.05887 -0.00000 0.00000 -0.00005 -0.00005 2.05882 R14 2.08279 -0.00000 0.00000 -0.00037 -0.00037 2.08242 R15 2.07701 0.00000 0.00000 0.00039 0.00039 2.07740 R16 2.07153 -0.00000 0.00000 -0.00000 -0.00000 2.07153 R17 2.08975 0.00001 0.00000 0.00004 0.00004 2.08979 R18 2.06068 0.00000 0.00000 -0.00001 -0.00001 2.06067 R19 2.07143 0.00000 0.00000 -0.00001 -0.00001 2.07142 R20 2.07068 -0.00000 0.00000 -0.00001 -0.00001 2.07067 R21 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 R22 2.07217 -0.00001 0.00000 -0.00002 -0.00002 2.07215 R23 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 R24 2.06990 0.00001 0.00000 0.00002 0.00002 2.06991 R25 1.83546 0.00003 0.00000 0.00006 0.00006 1.83552 A1 1.91145 0.00000 0.00000 0.00001 0.00001 1.91146 A2 1.96401 0.00001 0.00000 0.00007 0.00007 1.96408 A3 1.81980 -0.00001 0.00000 -0.00022 -0.00022 1.81959 A4 1.92841 -0.00001 0.00000 0.00005 0.00005 1.92846 A5 1.91459 0.00001 0.00000 0.00003 0.00003 1.91462 A6 1.92253 0.00000 0.00000 0.00004 0.00004 1.92257 A7 1.96035 0.00002 0.00000 -0.00008 -0.00008 1.96027 A8 1.87785 -0.00000 0.00000 -0.00008 -0.00008 1.87777 A9 1.91037 -0.00001 0.00000 0.00018 0.00018 1.91054 A10 1.91426 -0.00001 0.00000 0.00014 0.00014 1.91440 A11 1.92251 0.00000 0.00000 -0.00011 -0.00011 1.92240 A12 1.87612 0.00001 0.00000 -0.00004 -0.00004 1.87607 A13 2.09315 0.00000 0.00000 0.00010 0.00010 2.09325 A14 1.98426 -0.00001 0.00000 -0.00012 -0.00012 1.98415 A15 1.89260 -0.00001 0.00000 -0.00058 -0.00058 1.89202 A16 1.88842 -0.00000 0.00000 0.00038 0.00038 1.88881 A17 1.78902 0.00001 0.00000 -0.00030 -0.00030 1.78872 A18 1.78006 0.00001 0.00000 0.00053 0.00053 1.78059 A19 2.12520 -0.00000 0.00000 -0.00017 -0.00017 2.12503 A20 2.07828 -0.00000 0.00000 0.00007 0.00007 2.07835 A21 2.07965 0.00000 0.00000 0.00011 0.00011 2.07976 A22 1.98049 0.00001 0.00000 0.00020 0.00020 1.98068 A23 1.88810 0.00001 0.00000 0.00185 0.00185 1.88995 A24 1.91286 -0.00001 0.00000 -0.00195 -0.00195 1.91091 A25 1.91422 0.00000 0.00000 0.00117 0.00116 1.91538 A26 1.93562 -0.00000 0.00000 -0.00097 -0.00097 1.93465 A27 1.82557 -0.00000 0.00000 -0.00025 -0.00025 1.82532 A28 1.93869 0.00001 0.00000 0.00004 0.00004 1.93873 A29 1.84072 -0.00001 0.00000 0.00004 0.00004 1.84076 A30 1.98905 -0.00000 0.00000 0.00001 0.00001 1.98906 A31 1.83129 -0.00000 0.00000 -0.00014 -0.00014 1.83116 A32 1.95614 0.00000 0.00000 -0.00001 -0.00001 1.95613 A33 1.89669 0.00000 0.00000 0.00004 0.00004 1.89674 A34 1.92477 -0.00001 0.00000 -0.00004 -0.00004 1.92473 A35 1.94173 0.00001 0.00000 0.00001 0.00001 1.94174 A36 1.92720 0.00000 0.00000 0.00002 0.00002 1.92722 A37 1.88311 0.00000 0.00000 0.00000 0.00000 1.88311 A38 1.89028 0.00000 0.00000 0.00003 0.00003 1.89031 A39 1.89533 -0.00000 0.00000 -0.00001 -0.00001 1.89531 A40 1.91987 -0.00000 0.00000 0.00004 0.00004 1.91991 A41 1.95044 0.00000 0.00000 -0.00004 -0.00004 1.95040 A42 1.93922 -0.00000 0.00000 -0.00004 -0.00004 1.93918 A43 1.87828 -0.00000 0.00000 0.00003 0.00003 1.87831 A44 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A45 1.89425 0.00000 0.00000 0.00001 0.00001 1.89427 A46 1.88308 0.00000 0.00000 0.00012 0.00012 1.88320 D1 -3.00114 0.00000 0.00000 -0.00028 -0.00028 -3.00141 D2 -0.89276 -0.00000 0.00000 -0.00021 -0.00021 -0.89297 D3 1.14084 -0.00000 0.00000 -0.00021 -0.00021 1.14063 D4 1.12996 0.00001 0.00000 -0.00040 -0.00040 1.12956 D5 -3.04485 0.00000 0.00000 -0.00033 -0.00033 -3.04518 D6 -1.01125 0.00000 0.00000 -0.00033 -0.00033 -1.01158 D7 -0.95332 0.00001 0.00000 -0.00035 -0.00035 -0.95367 D8 1.15505 0.00000 0.00000 -0.00028 -0.00028 1.15477 D9 -3.09454 0.00000 0.00000 -0.00028 -0.00028 -3.09482 D10 3.10245 -0.00001 0.00000 -0.00021 -0.00021 3.10224 D11 -1.09188 -0.00001 0.00000 -0.00023 -0.00023 -1.09211 D12 1.01397 -0.00001 0.00000 -0.00023 -0.00023 1.01373 D13 -1.00777 0.00000 0.00000 -0.00009 -0.00009 -1.00785 D14 1.08109 -0.00000 0.00000 -0.00010 -0.00010 1.08099 D15 -3.09625 0.00000 0.00000 -0.00010 -0.00010 -3.09635 D16 1.11508 0.00001 0.00000 0.00002 0.00002 1.11511 D17 -3.07924 0.00000 0.00000 0.00000 0.00000 -3.07924 D18 -0.97340 0.00001 0.00000 0.00000 0.00000 -0.97340 D19 3.12021 0.00000 0.00000 -0.00024 -0.00024 3.11996 D20 -1.07779 0.00000 0.00000 -0.00021 -0.00021 -1.07799 D21 1.04087 0.00000 0.00000 -0.00025 -0.00025 1.04063 D22 0.97761 0.00000 0.00000 -0.00034 -0.00034 0.97727 D23 3.06280 0.00000 0.00000 -0.00031 -0.00031 3.06249 D24 -1.10173 0.00000 0.00000 -0.00035 -0.00035 -1.10207 D25 -1.14054 -0.00001 0.00000 -0.00045 -0.00045 -1.14099 D26 0.94465 -0.00001 0.00000 -0.00041 -0.00041 0.94424 D27 3.06331 -0.00001 0.00000 -0.00045 -0.00045 3.06286 D28 3.01260 -0.00000 0.00000 -0.00154 -0.00154 3.01106 D29 -1.22495 -0.00000 0.00000 -0.00162 -0.00162 -1.22657 D30 0.90142 -0.00000 0.00000 -0.00151 -0.00151 0.89991 D31 2.92852 0.00000 0.00000 -0.00327 -0.00327 2.92525 D32 -1.08138 -0.00000 0.00000 -0.00269 -0.00269 -1.08407 D33 0.88506 -0.00000 0.00000 -0.00246 -0.00246 0.88260 D34 0.84124 0.00000 0.00000 -0.00321 -0.00321 0.83803 D35 3.11453 -0.00000 0.00000 -0.00263 -0.00263 3.11190 D36 -1.20221 -0.00000 0.00000 -0.00240 -0.00240 -1.20461 D37 -1.22032 0.00000 0.00000 -0.00318 -0.00318 -1.22350 D38 1.05296 -0.00000 0.00000 -0.00259 -0.00259 1.05037 D39 3.01941 -0.00000 0.00000 -0.00237 -0.00237 3.01704 D40 -0.23833 0.00000 0.00000 -0.00125 -0.00125 -0.23958 D41 2.91481 -0.00000 0.00000 -0.00210 -0.00210 2.91270 D42 -2.55319 0.00001 0.00000 -0.00159 -0.00159 -2.55478 D43 0.59995 0.00001 0.00000 -0.00245 -0.00245 0.59750 D44 1.85777 -0.00000 0.00000 -0.00218 -0.00218 1.85558 D45 -1.27228 -0.00001 0.00000 -0.00304 -0.00304 -1.27532 D46 3.12325 -0.00001 0.00000 0.00645 0.00645 3.12971 D47 -1.03173 0.00001 0.00000 0.00940 0.00940 -1.02233 D48 0.94896 0.00000 0.00000 0.00909 0.00909 0.95805 D49 -0.02989 -0.00001 0.00000 0.00731 0.00730 -0.02258 D50 2.09831 0.00001 0.00000 0.01025 0.01025 2.10856 D51 -2.20418 0.00000 0.00000 0.00994 0.00994 -2.19424 D52 2.40092 0.00001 0.00000 -0.00138 -0.00138 2.39954 D53 -1.90753 0.00000 0.00000 -0.00150 -0.00150 -1.90902 D54 0.17135 -0.00001 0.00000 -0.00141 -0.00141 0.16994 D55 -0.72943 0.00000 0.00000 -0.00221 -0.00221 -0.73164 D56 1.24530 -0.00000 0.00000 -0.00232 -0.00232 1.24298 D57 -2.95901 -0.00001 0.00000 -0.00224 -0.00224 -2.96124 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.022495 0.001800 NO RMS Displacement 0.003714 0.001200 NO Predicted change in Energy=-1.151271D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,17) 1.535 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5359 -DE/DX = 0.0 ! ! R4 R(1,25) 1.4416 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5297 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4605 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1147 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4678 -DE/DX = 0.0 ! ! R12 R(4,9) 1.4668 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0895 -DE/DX = 0.0 ! ! R14 R(5,7) 1.102 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0993 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0962 -DE/DX = 0.0 ! ! R17 R(9,11) 1.1059 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0905 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0962 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0958 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0949 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0965 -DE/DX = 0.0 ! ! R23 R(21,23) 1.0945 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0954 -DE/DX = 0.0 ! ! R25 R(25,26) 0.9713 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.5188 -DE/DX = 0.0 ! ! A2 A(2,1,21) 112.5335 -DE/DX = 0.0 ! ! A3 A(2,1,25) 104.2546 -DE/DX = 0.0 ! ! A4 A(17,1,21) 110.4924 -DE/DX = 0.0 ! ! A5 A(17,1,25) 109.6999 -DE/DX = 0.0 ! ! A6 A(21,1,25) 110.1553 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3154 -DE/DX = 0.0 ! ! A8 A(1,2,15) 107.5882 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.466 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.687 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.1453 -DE/DX = 0.0 ! ! A12 A(15,2,16) 107.4911 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.9343 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.6833 -DE/DX = 0.0 ! ! A15 A(2,3,14) 108.4046 -DE/DX = 0.0 ! ! A16 A(4,3,13) 108.2208 -DE/DX = 0.0 ! ! A17 A(4,3,14) 102.4861 -DE/DX = 0.0 ! ! A18 A(13,3,14) 102.0201 -DE/DX = 0.0 ! ! A19 A(3,4,5) 121.7552 -DE/DX = 0.0 ! ! A20 A(3,4,9) 119.0806 -DE/DX = 0.0 ! ! A21 A(5,4,9) 119.1614 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.4849 -DE/DX = 0.0 ! ! A23 A(4,5,7) 108.2864 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.4872 -DE/DX = 0.0 ! ! A25 A(6,5,7) 109.7432 -DE/DX = 0.0 ! ! A26 A(6,5,8) 110.8473 -DE/DX = 0.0 ! ! A27 A(7,5,8) 104.5831 -DE/DX = 0.0 ! ! A28 A(4,9,10) 111.0809 -DE/DX = 0.0 ! ! A29 A(4,9,11) 105.468 -DE/DX = 0.0 ! ! A30 A(4,9,12) 113.9648 -DE/DX = 0.0 ! ! A31 A(10,9,11) 104.9176 -DE/DX = 0.0 ! ! A32 A(10,9,12) 112.0779 -DE/DX = 0.0 ! ! A33 A(11,9,12) 108.675 -DE/DX = 0.0 ! ! A34 A(1,17,18) 110.2789 -DE/DX = 0.0 ! ! A35 A(1,17,19) 111.2535 -DE/DX = 0.0 ! ! A36 A(1,17,20) 110.4218 -DE/DX = 0.0 ! ! A37 A(18,17,19) 107.8942 -DE/DX = 0.0 ! ! A38 A(18,17,20) 108.3066 -DE/DX = 0.0 ! ! A39 A(19,17,20) 108.5934 -DE/DX = 0.0 ! ! A40 A(1,21,22) 110.003 -DE/DX = 0.0 ! ! A41 A(1,21,23) 111.7494 -DE/DX = 0.0 ! ! A42 A(1,21,24) 111.1069 -DE/DX = 0.0 ! ! A43 A(22,21,23) 107.6193 -DE/DX = 0.0 ! ! A44 A(22,21,24) 107.6772 -DE/DX = 0.0 ! ! A45 A(23,21,24) 108.5336 -DE/DX = 0.0 ! ! A46 A(1,25,26) 107.8994 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -171.9683 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) -51.1633 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 65.3531 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 64.7191 -DE/DX = 0.0 ! ! D5 D(21,1,2,15) -174.4758 -DE/DX = 0.0 ! ! D6 D(21,1,2,16) -57.9594 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -54.6414 -DE/DX = 0.0 ! ! D8 D(25,1,2,15) 66.1637 -DE/DX = 0.0 ! ! D9 D(25,1,2,16) -177.3199 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 177.745 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -62.5732 -DE/DX = 0.0 ! ! D12 D(2,1,17,20) 58.0827 -DE/DX = 0.0 ! ! D13 D(21,1,17,18) -57.7456 -DE/DX = 0.0 ! ! D14 D(21,1,17,19) 61.9362 -DE/DX = 0.0 ! ! D15 D(21,1,17,20) -177.4079 -DE/DX = 0.0 ! ! D16 D(25,1,17,18) 63.8908 -DE/DX = 0.0 ! ! D17 D(25,1,17,19) -176.4274 -DE/DX = 0.0 ! ! D18 D(25,1,17,20) -55.7715 -DE/DX = 0.0 ! ! D19 D(2,1,21,22) 178.7607 -DE/DX = 0.0 ! ! D20 D(2,1,21,23) -61.7645 -DE/DX = 0.0 ! ! D21 D(2,1,21,24) 59.6234 -DE/DX = 0.0 ! ! D22 D(17,1,21,22) 55.9932 -DE/DX = 0.0 ! ! D23 D(17,1,21,23) 175.4679 -DE/DX = 0.0 ! ! D24 D(17,1,21,24) -63.1441 -DE/DX = 0.0 ! ! D25 D(25,1,21,22) -65.3739 -DE/DX = 0.0 ! ! D26 D(25,1,21,23) 54.1009 -DE/DX = 0.0 ! ! D27 D(25,1,21,24) 175.4888 -DE/DX = 0.0 ! ! D28 D(2,1,25,26) 172.521 -DE/DX = 0.0 ! ! D29 D(17,1,25,26) -70.2772 -DE/DX = 0.0 ! ! D30 D(21,1,25,26) 51.5611 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) 167.6043 -DE/DX = 0.0 ! ! D32 D(1,2,3,13) -62.1127 -DE/DX = 0.0 ! ! D33 D(1,2,3,14) 50.5693 -DE/DX = 0.0 ! ! D34 D(15,2,3,4) 48.0157 -DE/DX = 0.0 ! ! D35 D(15,2,3,13) 178.2988 -DE/DX = 0.0 ! ! D36 D(15,2,3,14) -69.0193 -DE/DX = 0.0 ! ! D37 D(16,2,3,4) -70.1013 -DE/DX = 0.0 ! ! D38 D(16,2,3,13) 60.1817 -DE/DX = 0.0 ! ! D39 D(16,2,3,14) 172.8637 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -13.7268 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 166.8857 -DE/DX = 0.0 ! ! D42 D(13,3,4,5) -146.3781 -DE/DX = 0.0 ! ! D43 D(13,3,4,9) 34.2343 -DE/DX = 0.0 ! ! D44 D(14,3,4,5) 106.3171 -DE/DX = 0.0 ! ! D45 D(14,3,4,9) -73.0705 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 179.3189 -DE/DX = 0.0 ! ! D47 D(3,4,5,7) -58.5753 -DE/DX = 0.0 ! ! D48 D(3,4,5,8) 54.8921 -DE/DX = 0.0 ! ! D49 D(9,4,5,6) -1.294 -DE/DX = 0.0 ! ! D50 D(9,4,5,7) 120.8118 -DE/DX = 0.0 ! ! D51 D(9,4,5,8) -125.7208 -DE/DX = 0.0 ! ! D52 D(3,4,9,10) 137.4837 -DE/DX = 0.0 ! ! D53 D(3,4,9,11) -109.3789 -DE/DX = 0.0 ! ! D54 D(3,4,9,12) 9.7369 -DE/DX = 0.0 ! ! D55 D(5,4,9,10) -41.9199 -DE/DX = 0.0 ! ! D56 D(5,4,9,11) 71.2174 -DE/DX = 0.0 ! ! D57 D(5,4,9,12) -169.6668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.309263D+01 0.786067D+01 0.262204D+02 x 0.120154D+01 0.305401D+01 0.101871D+02 y -0.366350D+00 -0.931170D+00 -0.310605D+01 z 0.282603D+01 0.718304D+01 0.239600D+02 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 0.112793D+03 0.167141D+02 0.185970D+02 aniso 0.360956D+02 0.534882D+01 0.595136D+01 xx 0.112606D+03 0.166865D+02 0.185662D+02 yx -0.202543D+01 -0.300137D+00 -0.333948D+00 yy 0.936200D+02 0.138731D+02 0.154359D+02 zx 0.766714D+01 0.113615D+01 0.126414D+01 zy -0.451754D+00 -0.669431D-01 -0.744842D-01 zz 0.132152D+03 0.195829D+02 0.217889D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04951323 -0.10764798 -0.00090056 6 -1.25484810 -0.17721413 2.65342028 6 0.66077756 0.38377354 4.74397782 6 -0.21337363 0.89779219 7.31096035 6 -2.87545494 1.44533369 7.86474501 1 -3.24981298 1.75624929 9.86528167 1 -3.43197312 3.13191317 6.77673856 1 -4.07078079 -0.07897169 7.11530297 6 1.62434072 0.89283630 9.38619616 1 1.28597685 2.47096273 10.68475669 1 1.20042084 -0.82258469 10.50184236 1 3.58748702 0.80774635 8.76552562 1 2.20838073 -0.99705346 4.85010823 1 1.68776200 2.15483513 4.24876220 1 -2.76348455 1.23843887 2.69251713 1 -2.12940504 -2.02735191 2.96526552 6 -2.12792145 -0.30569636 -2.01457315 1 -1.30416225 -0.18282139 -3.91118794 1 -3.13859982 -2.10760161 -1.87540998 1 -3.49238943 1.23455265 -1.79765898 6 1.93213578 -2.19467583 -0.37749229 1 2.70620554 -2.09894680 -2.29726373 1 3.51088359 -2.00015431 0.94446833 1 1.09452585 -4.07132498 -0.13038286 8 1.13122950 2.34347087 -0.13800864 1 2.11312982 2.41054404 -1.68729328 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.309263D+01 0.786067D+01 0.262204D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.309263D+01 0.786067D+01 0.262204D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112793D+03 0.167141D+02 0.185970D+02 aniso 0.360956D+02 0.534882D+01 0.595136D+01 xx 0.109976D+03 0.162968D+02 0.181326D+02 yx -0.226807D+01 -0.336094D+00 -0.373955D+00 yy 0.940124D+02 0.139312D+02 0.155006D+02 zx -0.141770D+01 -0.210081D+00 -0.233747D+00 zy 0.369093D+01 0.546939D+00 0.608552D+00 zz 0.134389D+03 0.199144D+02 0.221578D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H17O1(1+)\BESSELMAN\24-Dec -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C8H17O(+1) tertiary cation\\1,1\C,-0.0256897649,-0.0571208145 ,0.0029961746\C,-0.0683879713,-0.2753913104,1.5299679421\C,1.302310789 4,-0.0873768221,2.1821998362\C,1.4105148935,0.0105975591,3.635431233\C ,0.2337344856,0.2296277761,4.4848526516\H,0.4665144616,0.2627812199,5. 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ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 35 minutes 46.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 59.9 seconds. File lengths (MBytes): RWF= 147 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:15:38 2020.